# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_mo_0519_1_0ma
_database_code_depnum_ccdc_archive 'CCDC 2065097'
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2020-05-19
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N3'
_chemical_formula_sum            'C38 H27 N3'
_chemical_formula_weight         525.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.2398(13)
_cell_length_b                   8.8918(6)
_cell_length_c                   18.0426(9)
_cell_angle_alpha                90
_cell_angle_beta                 116.868(2)
_cell_angle_gamma                90
_cell_volume                     2753.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4081
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0760 before and 0.0702 after correction.
The Ratio of minimum to maximum transmission is 0.8610.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1305
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48095
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         2.258
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3551
_reflns_number_total             5629
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.187
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5629
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0492
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0544P)²+0.5284P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1278
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00B(H00B), C00C(H00C), C00D(H00D), C00G(H00G), C00H(H00H),
 C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.66757(10) 0.33103(19) 0.53722(9) 0.0241(4) Uani 1 1 d . . . . .
N002 N 0.73264(10) 0.33740(19) 0.71164(9) 0.0245(4) Uani 1 1 d . . . . .
N003 N 0.29153(10) 0.3183(2) 0.76803(10) 0.0305(4) Uani 1 1 d . . . . .
C004 C 0.86184(11) 0.3095(2) 0.72762(11) 0.0220(4) Uani 1 1 d . . . . .
C005 C 0.74356(12) 0.3293(2) 0.58383(11) 0.0218(4) Uani 1 1 d . . . . .
C006 C 0.77683(12) 0.3266(2) 0.67317(11) 0.0222(4) Uani 1 1 d . . . . .
C007 C 0.62142(12) 0.3341(2) 0.57649(11) 0.0227(4) Uani 1 1 d . . . . .
C008 C 0.46775(12) 0.3551(2) 0.68997(12) 0.0244(4) Uani 1 1 d . . . . .
C009 C 0.85143(12) 0.4379(2) 0.55816(12) 0.0250(5) Uani 1 1 d . . . . .
H009 H 0.866578 0.499322 0.606046 0.030 Uiso 1 1 calc R U . . .
C00A C 0.79082(12) 0.3357(2) 0.53751(11) 0.0229(4) Uani 1 1 d . . . . .
C00B C 0.88999(12) 0.4509(2) 0.50950(12) 0.0289(5) Uani 1 1 d . . . . .
H00B H 0.930654 0.522492 0.523462 0.035 Uiso 1 1 calc R U . . .
C00C C 0.60332(12) 0.3505(2) 0.70164(12) 0.0259(5) Uani 1 1 d . . . . .
H00C H 0.624834 0.355826 0.760451 0.031 Uiso 1 1 calc R U . . .
C00D C 0.89871(12) 0.4034(2) 0.79608(11) 0.0249(5) Uani 1 1 d . . . . .
H00D H 0.869675 0.479622 0.806554 0.030 Uiso 1 1 calc R U . . .
C00E C 0.65360(12) 0.3424(2) 0.66400(11) 0.0233(4) Uani 1 1 d . . . . .
C00F C 0.21624(12) 0.2834(2) 0.70454(12) 0.0278(5) Uani 1 1 d . . . . .
C00G C 0.39795(12) 0.4346(2) 0.65004(12) 0.0256(5) Uani 1 1 d . . . . .
H00G H 0.388978 0.494401 0.602937 0.031 Uiso 1 1 calc R U . . .
C00H C 0.77000(12) 0.2452(2) 0.46722(12) 0.0275(5) Uani 1 1 d . . . . .
H00H H 0.728236 0.175790 0.451987 0.033 Uiso 1 1 calc R U . . .
C00I C 0.34147(12) 0.4282(2) 0.67752(12) 0.0277(5) Uani 1 1 d . . . . .
H00I H 0.294962 0.485254 0.650272 0.033 Uiso 1 1 calc R U . . .
C00J C 0.52392(12) 0.3508(2) 0.65461(12) 0.0246(4) Uani 1 1 d . . . . .
C00K C 0.49305(12) 0.3409(2) 0.56648(12) 0.0277(5) Uani 1 1 d . . . . .
H00K H 0.438167 0.340276 0.533190 0.033 Uiso 1 1 calc R U . . .
C00L C 0.48023(12) 0.2717(3) 0.76063(12) 0.0289(5) Uani 1 1 d . . . . .
H00L H 0.528521 0.221406 0.790849 0.035 Uiso 1 1 calc R U . . .
C00M C 0.35297(12) 0.3377(2) 0.74529(12) 0.0263(5) Uani 1 1 d . . . . .
C00N C 0.20808(13) 0.1921(2) 0.63843(12) 0.0291(5) Uani 1 1 d . . . . .
H00N H 0.252973 0.149855 0.637355 0.035 Uiso 1 1 calc R U . . .
C00O C 0.42309(12) 0.2614(3) 0.78712(12) 0.0298(5) Uani 1 1 d . . . . .
H00O H 0.431934 0.201674 0.834229 0.036 Uiso 1 1 calc R U . . .
C00P C 0.90559(12) 0.1972(2) 0.71409(12) 0.0289(5) Uani 1 1 d . . . . .
H00P H 0.881350 0.131906 0.667688 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.26620(13) 0.2520(3) 0.88525(13) 0.0316(5) Uani 1 1 d . . . . .
H00Q H 0.230406 0.176919 0.852357 0.038 Uiso 1 1 calc R U . . .
C00R C 0.54034(12) 0.3322(2) 0.52914(12) 0.0287(5) Uani 1 1 d . . . . .
H00R H 0.518221 0.324822 0.470349 0.034 Uiso 1 1 calc R U . . .
C00S C 0.97732(12) 0.3869(2) 0.84911(12) 0.0289(5) Uani 1 1 d . . . . .
H00S H 1.002049 0.452526 0.895264 0.035 Uiso 1 1 calc R U . . .
C00T C 0.35969(13) 0.4449(2) 0.90187(13) 0.0318(5) Uani 1 1 d . . . . .
H00T H 0.387450 0.503785 0.880159 0.038 Uiso 1 1 calc R U . . .
C00U C 0.80945(13) 0.2556(3) 0.41972(12) 0.0318(5) Uani 1 1 d . . . . .
H00U H 0.795721 0.191739 0.372948 0.038 Uiso 1 1 calc R U . . .
C00V C 0.98395(13) 0.1803(3) 0.76778(13) 0.0336(5) Uani 1 1 d . . . . .
H00V H 1.013112 0.103123 0.758252 0.040 Uiso 1 1 calc R U . . .
C00W C 0.86917(13) 0.3594(2) 0.44048(13) 0.0307(5) Uani 1 1 d . . . . .
H00W H 0.895824 0.367892 0.407365 0.037 Uiso 1 1 calc R U . . .
C00X C 0.13489(13) 0.1623(3) 0.57414(13) 0.0346(5) Uani 1 1 d . . . . .
H00X H 0.130009 0.101358 0.528804 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.30589(12) 0.3383(2) 0.85170(12) 0.0273(5) Uani 1 1 d . . . . .
C00Z C 1.01995(13) 0.2750(3) 0.83509(13) 0.0323(5) Uani 1 1 d . . . . .
H00Z H 1.073834 0.263464 0.871682 0.039 Uiso 1 1 calc R U . . .
C010 C 0.37282(14) 0.4652(3) 0.98310(13) 0.0359(5) Uani 1 1 d . . . . .
H010 H 0.410307 0.536821 1.017077 0.043 Uiso 1 1 calc R U . . .
C011 C 0.14960(13) 0.3418(3) 0.70587(13) 0.0329(5) Uani 1 1 d . . . . .
H011 H 0.154179 0.404159 0.750627 0.039 Uiso 1 1 calc R U . . .
C012 C 0.27894(13) 0.2757(3) 0.96628(13) 0.0350(5) Uani 1 1 d . . . . .
H012 H 0.250950 0.218057 0.988259 0.042 Uiso 1 1 calc R U . . .
C013 C 0.07669(13) 0.3092(3) 0.64199(14) 0.0376(6) Uani 1 1 d . . . . .
H013 H 0.031488 0.347874 0.643854 0.045 Uiso 1 1 calc R U . . .
C014 C 0.06888(14) 0.2210(3) 0.57561(14) 0.0368(6) Uani 1 1 d . . . . .
H014 H 0.018746 0.200821 0.531465 0.044 Uiso 1 1 calc R U . . .
C015 C 0.33209(14) 0.3825(3) 1.01556(14) 0.0354(6) Uani 1 1 d . . . . .
H015 H 0.340483 0.398799 1.071024 0.043 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
N001 C005 1.317(2) . ?
N001 C007 1.364(2) . ?
N002 C006 1.322(2) . ?
N002 C00E 1.368(2) . ?
N003 C00F 1.417(3) . ?
N003 C00M 1.426(3) . ?
N003 C00Y 1.418(2) . ?
C004 C006 1.487(3) . ?
C004 C00D 1.391(3) . ?
C004 C00P 1.397(3) . ?
C005 C006 1.441(2) . ?
C005 C00A 1.488(3) . ?
C007 C00E 1.413(3) . ?
C007 C00R 1.400(3) . ?
C008 C00G 1.395(3) . ?
C008 C00J 1.483(3) . ?
C008 C00L 1.399(3) . ?
C009 H009 0.9500 . ?
C009 C00A 1.390(3) . ?
C009 C00B 1.387(3) . ?
C00A C00H 1.399(3) . ?
C00B H00B 0.9500 . ?
C00B C00W 1.386(3) . ?
C00C H00C 0.9500 . ?
C00C C00E 1.413(3) . ?
C00C C00J 1.372(3) . ?
C00D H00D 0.9500 . ?
C00D C00S 1.384(3) . ?
C00F C00N 1.392(3) . ?
C00F C011 1.394(3) . ?
C00G H00G 0.9500 . ?
C00G C00I 1.385(3) . ?
C00H H00H 0.9500 . ?
C00H C00U 1.381(3) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.395(3) . ?
C00J C00K 1.427(3) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.357(3) . ?
C00L H00L 0.9500 . ?
C00L C00O 1.386(3) . ?
C00M C00O 1.389(3) . ?
C00N H00N 0.9500 . ?
C00N C00X 1.386(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00V 1.383(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C00Y 1.399(3) . ?
C00Q C012 1.385(3) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00Z 1.383(3) . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.393(3) . ?
C00T C010 1.382(3) . ?
C00U H00U 0.9500 . ?
C00U C00W 1.387(3) . ?
C00V H00V 0.9500 . ?
C00V C00Z 1.380(3) . ?
C00W H00W 0.9500 . ?
C00X H00X 0.9500 . ?
C00X C014 1.384(3) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C015 1.383(3) . ?
C011 H011 0.9500 . ?
C011 C013 1.385(3) . ?
C012 H012 0.9500 . ?
C012 C015 1.384(3) . ?
C013 H013 0.9500 . ?
C013 C014 1.382(3) . ?
C014 H014 0.9500 . ?
C015 H015 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
C005 N001 C007 117.65(16) . . ?
C006 N002 C00E 117.93(16) . . ?
C00F N003 C00M 118.14(15) . . ?
C00F N003 C00Y 121.64(17) . . ?
C00Y N003 C00M 120.20(17) . . ?
C00D C004 C006 119.52(17) . . ?
C00D C004 C00P 118.60(19) . . ?
C00P C004 C006 121.83(18) . . ?
N001 C005 C006 121.22(17) . . ?
N001 C005 C00A 115.13(16) . . ?
C006 C005 C00A 123.61(18) . . ?
N002 C006 C004 115.90(16) . . ?
N002 C006 C005 121.36(18) . . ?
C005 C006 C004 122.73(16) . . ?
N001 C007 C00E 121.47(18) . . ?
N001 C007 C00R 119.36(16) . . ?
C00R C007 C00E 119.16(17) . . ?
C00G C008 C00J 120.63(17) . . ?
C00G C008 C00L 117.89(18) . . ?
C00L C008 C00J 121.33(18) . . ?
C00A C009 H009 119.7 . . ?
C00B C009 H009 119.7 . . ?
C00B C009 C00A 120.60(19) . . ?
C009 C00A C005 121.74(17) . . ?
C009 C00A C00H 118.74(18) . . ?
C00H C00A C005 119.31(18) . . ?
C009 C00B H00B 120.0 . . ?
C00W C00B C009 120.0(2) . . ?
C00W C00B H00B 120.0 . . ?
C00E C00C H00C 119.5 . . ?
C00J C00C H00C 119.5 . . ?
C00J C00C C00E 121.05(17) . . ?
C004 C00D H00D 119.7 . . ?
C00S C00D C004 120.64(19) . . ?
C00S C00D H00D 119.7 . . ?
N002 C00E C007 120.11(17) . . ?
N002 C00E C00C 120.51(17) . . ?
C00C C00E C007 119.35(18) . . ?
C00N C00F N003 119.92(19) . . ?
C00N C00F C011 118.9(2) . . ?
C011 C00F N003 121.12(19) . . ?
C008 C00G H00G 119.3 . . ?
C00I C00G C008 121.49(18) . . ?
C00I C00G H00G 119.3 . . ?
C00A C00H H00H 119.6 . . ?
C00U C00H C00A 120.8(2) . . ?
C00U C00H H00H 119.6 . . ?
C00G C00I H00I 120.1 . . ?
C00G C00I C00M 119.89(19) . . ?
C00M C00I H00I 120.1 . . ?
C00C C00J C008 123.93(17) . . ?
C00C C00J C00K 118.39(18) . . ?
C00K C00J C008 117.64(18) . . ?
C00J C00K H00K 119.3 . . ?
C00R C00K C00J 121.47(19) . . ?
C00R C00K H00K 119.3 . . ?
C008 C00L H00L 119.6 . . ?
C00O C00L C008 120.9(2) . . ?
C00O C00L H00L 119.6 . . ?
C00I C00M N003 119.89(19) . . ?
C00O C00M N003 120.80(18) . . ?
C00O C00M C00I 119.22(18) . . ?
C00F C00N H00N 119.8 . . ?
C00X C00N C00F 120.5(2) . . ?
C00X C00N H00N 119.8 . . ?
C00L C00O C00M 120.48(19) . . ?
C00L C00O H00O 119.8 . . ?
C00M C00O H00O 119.8 . . ?
C004 C00P H00P 119.8 . . ?
C00V C00P C004 120.49(19) . . ?
C00V C00P H00P 119.8 . . ?
C00Y C00Q H00Q 119.9 . . ?
C012 C00Q H00Q 119.9 . . ?
C012 C00Q C00Y 120.2(2) . . ?
C007 C00R H00R 119.7 . . ?
C00K C00R C007 120.57(18) . . ?
C00K C00R H00R 119.7 . . ?
C00D C00S H00S 119.9 . . ?
C00Z C00S C00D 120.2(2) . . ?
C00Z C00S H00S 119.9 . . ?
C00Y C00T H00T 119.9 . . ?
C010 C00T H00T 119.9 . . ?
C010 C00T C00Y 120.3(2) . . ?
C00H C00U H00U 120.1 . . ?
C00H C00U C00W 119.82(19) . . ?
C00W C00U H00U 120.1 . . ?
C00P C00V H00V 119.8 . . ?
C00Z C00V C00P 120.3(2) . . ?
C00Z C00V H00V 119.8 . . ?
C00B C00W C00U 120.06(19) . . ?
C00B C00W H00W 120.0 . . ?
C00U C00W H00W 120.0 . . ?
C00N C00X H00X 119.8 . . ?
C014 C00X C00N 120.4(2) . . ?
C014 C00X H00X 119.8 . . ?
C00Q C00Y N003 120.7(2) . . ?
C00T C00Y N003 120.50(19) . . ?
C00T C00Y C00Q 118.85(19) . . ?
C00S C00Z H00Z 120.1 . . ?
C00V C00Z C00S 119.8(2) . . ?
C00V C00Z H00Z 120.1 . . ?
C00T C010 H010 119.6 . . ?
C00T C010 C015 120.8(2) . . ?
C015 C010 H010 119.6 . . ?
C00F C011 H011 120.0 . . ?
C013 C011 C00F 120.1(2) . . ?
C013 C011 H011 120.0 . . ?
C00Q C012 H012 119.7 . . ?
C015 C012 C00Q 120.6(2) . . ?
C015 C012 H012 119.7 . . ?
C011 C013 H013 119.6 . . ?
C014 C013 C011 120.9(2) . . ?
C014 C013 H013 119.6 . . ?
C00X C014 H014 120.4 . . ?
C013 C014 C00X 119.3(2) . . ?
C013 C014 H014 120.4 . . ?
C010 C015 C012 119.2(2) . . ?
C010 C015 H015 120.4 . . ?
C012 C015 H015 120.4 . . ?

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
N001 C005 C006 N002 -5.2(3) . . . . ?
N001 C005 C006 C004 173.86(18) . . . . ?
N001 C005 C00A C009 130.0(2) . . . . ?
N001 C005 C00A C00H -44.8(3) . . . . ?
N001 C007 C00E N002 -4.3(3) . . . . ?
N001 C007 C00E C00C 177.85(19) . . . . ?
N001 C007 C00R C00K -177.5(2) . . . . ?
N003 C00F C00N C00X -177.26(19) . . . . ?
N003 C00F C011 C013 178.38(19) . . . . ?
N003 C00M C00O C00L 175.0(2) . . . . ?
C004 C00D C00S C00Z -0.8(3) . . . . ?
C004 C00P C00V C00Z -0.4(3) . . . . ?
C005 N001 C007 C00E 2.9(3) . . . . ?
C005 N001 C007 C00R -178.38(19) . . . . ?
C005 C00A C00H C00U 175.74(19) . . . . ?
C006 N002 C00E C007 0.8(3) . . . . ?
C006 N002 C00E C00C 178.59(19) . . . . ?
C006 C004 C00D C00S 178.10(18) . . . . ?
C006 C004 C00P C00V -177.40(19) . . . . ?
C006 C005 C00A C009 -47.9(3) . . . . ?
C006 C005 C00A C00H 137.4(2) . . . . ?
C007 N001 C005 C006 1.6(3) . . . . ?
C007 N001 C005 C00A -176.29(17) . . . . ?
C008 C00G C00I C00M -1.7(3) . . . . ?
C008 C00J C00K C00R -178.2(2) . . . . ?
C008 C00L C00O C00M -2.0(3) . . . . ?
C009 C00A C00H C00U 0.8(3) . . . . ?
C009 C00B C00W C00U 0.4(3) . . . . ?
C00A C005 C006 N002 172.53(19) . . . . ?
C00A C005 C006 C004 -8.4(3) . . . . ?
C00A C009 C00B C00W -1.3(3) . . . . ?
C00A C00H C00U C00W -1.6(3) . . . . ?
C00B C009 C00A C005 -174.15(19) . . . . ?
C00B C009 C00A C00H 0.7(3) . . . . ?
C00C C00J C00K C00R -0.4(3) . . . . ?
C00D C004 C006 N002 -47.0(3) . . . . ?
C00D C004 C006 C005 133.9(2) . . . . ?
C00D C004 C00P C00V -0.1(3) . . . . ?
C00D C00S C00Z C00V 0.3(3) . . . . ?
C00E N002 C006 C004 -175.37(17) . . . . ?
C00E N002 C006 C005 3.8(3) . . . . ?
C00E C007 C00R C00K 1.2(3) . . . . ?
C00E C00C C00J C008 178.36(19) . . . . ?
C00E C00C C00J C00K 0.8(3) . . . . ?
C00F N003 C00M C00I 47.5(3) . . . . ?
C00F N003 C00M C00O -129.1(2) . . . . ?
C00F N003 C00Y C00Q 35.5(3) . . . . ?
C00F N003 C00Y C00T -144.3(2) . . . . ?
C00F C00N C00X C014 -1.1(3) . . . . ?
C00F C011 C013 C014 -1.2(3) . . . . ?
C00G C008 C00J C00C 144.2(2) . . . . ?
C00G C008 C00J C00K -38.2(3) . . . . ?
C00G C008 C00L C00O 3.7(3) . . . . ?
C00G C00I C00M N003 -173.21(19) . . . . ?
C00G C00I C00M C00O 3.4(3) . . . . ?
C00H C00U C00W C00B 1.0(3) . . . . ?
C00I C00M C00O C00L -1.7(3) . . . . ?
C00J C008 C00G C00I 173.66(19) . . . . ?
C00J C008 C00L C00O -171.8(2) . . . . ?
C00J C00C C00E N002 -177.96(19) . . . . ?
C00J C00C C00E C007 -0.1(3) . . . . ?
C00J C00K C00R C007 -0.5(3) . . . . ?
C00L C008 C00G C00I -1.9(3) . . . . ?
C00L C008 C00J C00C -40.4(3) . . . . ?
C00L C008 C00J C00K 137.2(2) . . . . ?
C00M N003 C00F C00N 35.3(3) . . . . ?
C00M N003 C00F C011 -143.2(2) . . . . ?
C00M N003 C00Y C00Q -146.5(2) . . . . ?
C00M N003 C00Y C00T 33.7(3) . . . . ?
C00N C00F C011 C013 -0.1(3) . . . . ?
C00N C00X C014 C013 -0.2(3) . . . . ?
C00P C004 C006 N002 130.3(2) . . . . ?
C00P C004 C006 C005 -48.8(3) . . . . ?
C00P C004 C00D C00S 0.7(3) . . . . ?
C00P C00V C00Z C00S 0.3(3) . . . . ?
C00Q C012 C015 C010 -0.3(3) . . . . ?
C00R C007 C00E N002 177.00(19) . . . . ?
C00R C007 C00E C00C -0.8(3) . . . . ?
C00T C010 C015 C012 1.6(4) . . . . ?
C00Y N003 C00F C00N -146.7(2) . . . . ?
C00Y N003 C00F C011 34.8(3) . . . . ?
C00Y N003 C00M C00I -130.6(2) . . . . ?
C00Y N003 C00M C00O 52.8(3) . . . . ?
C00Y C00Q C012 C015 -1.3(3) . . . . ?
C00Y C00T C010 C015 -1.1(3) . . . . ?
C010 C00T C00Y N003 179.3(2) . . . . ?
C010 C00T C00Y C00Q -0.5(3) . . . . ?
C011 C00F C00N C00X 1.3(3) . . . . ?
C011 C013 C014 C00X 1.3(3) . . . . ?
C012 C00Q C00Y N003 -178.0(2) . . . . ?
C012 C00Q C00Y C00T 1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_11_a
_database_code_depnum_ccdc_archive 'CCDC 2065098'
_audit_update_record             
;
2021-02-25 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2020-07-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 N4'
_chemical_formula_sum            'C37 H26 N4'
_chemical_formula_weight         526.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   18.920(11)
_cell_length_b                   8.897(7)
_cell_length_c                   17.812(10)
_cell_angle_alpha                90
_cell_angle_beta                 116.82(2)
_cell_angle_gamma                90
_cell_volume                     2676(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1027
_cell_measurement_temperature    193
_cell_measurement_theta_max      24.86
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1726 before and 0.0937 after correction.
The Ratio of minimum to maximum transmission is 0.5160.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0994
_diffrn_reflns_av_unetI/netI     0.1238
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11360
_diffrn_reflns_point_group_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.413
_diffrn_ambient_temperature      193
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2465
_reflns_number_total             4743
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.017(4)
_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   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1392P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2049
_refine_ls_wR_factor_ref         0.2763
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00B(H00B), C00G(H00G), C00I(H00I), C00K(H00K),
 C00L(H00L), C00M(H00M), C00N(H00N), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015)
;
_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
N001 N 0.33492(19) 0.6619(4) 0.3725(2) 0.0423(9) Uani 1 1 d . . . . .
N002 N 0.45702(19) 0.6575(4) 0.4872(2) 0.0451(9) Uani 1 1 d . . . . .
N003 N 0.2616(2) 0.6497(4) 0.4782(2) 0.0470(9) Uani 1 1 d . . . . .
N004 N 0.6940(2) 0.6638(4) 0.9734(2) 0.0492(10) Uani 1 1 d . . . . .
C005 C 0.2579(2) 0.6638(4) 0.3419(2) 0.0388(10) Uani 1 1 d . . . . .
C006 C 0.2197(2) 0.6635(5) 0.3950(2) 0.0411(10) Uani 1 1 d . . . . .
C007 C 0.1335(2) 0.6790(5) 0.3644(2) 0.0405(10) Uani 1 1 d . . . . .
C008 C 0.2126(2) 0.6618(4) 0.2490(2) 0.0390(10) Uani 1 1 d . . . . .
C009 C 0.6499(2) 0.5636(5) 0.8327(2) 0.0447(10) Uani 1 1 d . . . . .
H009 H 0.698881 0.511673 0.851723 0.054 Uiso 1 1 calc R U . . .
C00A C 0.5960(2) 0.5569(5) 0.7489(3) 0.0449(10) Uani 1 1 d . . . . .
H00A H 0.608823 0.502486 0.710797 0.054 Uiso 1 1 calc R U . . .
C00B C 0.1537(2) 0.5592(5) 0.2083(3) 0.0463(11) Uani 1 1 d . . . . .
H00B H 0.139410 0.491253 0.240237 0.056 Uiso 1 1 calc R U . . .
C00C C 0.6342(2) 0.6442(5) 0.8896(2) 0.0432(10) Uani 1 1 d . . . . .
C00D C 0.7709(2) 0.6977(5) 0.9851(3) 0.0472(11) Uani 1 1 d . . . . .
C00E C 0.3776(2) 0.6551(4) 0.4572(2) 0.0391(10) Uani 1 1 d . . . . .
C00F C 0.4687(2) 0.6331(5) 0.6295(2) 0.0426(10) Uani 1 1 d . . . . .
C00G C 0.3887(2) 0.6324(5) 0.5974(2) 0.0440(10) Uani 1 1 d . . . . .
H00G H 0.364671 0.623601 0.633992 0.053 Uiso 1 1 calc R U . . .
C00H C 0.3411(2) 0.6446(5) 0.5101(2) 0.0405(10) Uani 1 1 d . . . . .
C00I C 0.5604(2) 0.7097(5) 0.8621(3) 0.0465(11) Uani 1 1 d . . . . .
H00I H 0.547210 0.760213 0.901026 0.056 Uiso 1 1 calc R U . . .
C00J C 0.5236(2) 0.6282(5) 0.7197(2) 0.0409(10) Uani 1 1 d . . . . .
C00K C 0.7823(3) 0.7938(5) 0.9313(3) 0.0514(11) Uani 1 1 d . . . . .
H00K H 0.737804 0.840910 0.887327 0.062 Uiso 1 1 calc R U . . .
C00L C 0.4991(2) 0.6454(5) 0.5692(3) 0.0448(10) Uani 1 1 d . . . . .
H00L H 0.555034 0.644744 0.590573 0.054 Uiso 1 1 calc R U . . .
C00M C 0.5059(2) 0.7023(5) 0.7786(2) 0.0451(11) Uani 1 1 d . . . . .
H00M H 0.455545 0.748088 0.760580 0.054 Uiso 1 1 calc R U . . .
C00N C 0.6229(2) 0.5391(5) 1.0400(3) 0.0488(11) Uani 1 1 d . . . . .
H00N H 0.595804 0.478890 0.991176 0.059 Uiso 1 1 calc R U . . .
C00O C 0.6772(2) 0.6449(5) 1.0425(3) 0.0448(10) Uani 1 1 d . . . . .
C00P C 0.2313(3) 0.7620(6) 0.2011(3) 0.0531(12) Uani 1 1 d . . . . .
H00P H 0.271957 0.834413 0.227997 0.064 Uiso 1 1 calc R U . . .
C00Q C 0.0149(2) 0.5983(6) 0.3689(3) 0.0559(12) Uani 1 1 d . . . . .
H00Q H -0.010787 0.531887 0.390505 0.067 Uiso 1 1 calc R U . . .
C00R C 0.0943(2) 0.5851(5) 0.3946(3) 0.0472(11) Uani 1 1 d . . . . .
H00R H 0.123251 0.509438 0.434187 0.057 Uiso 1 1 calc R U . . .
C00S C 0.0895(2) 0.7867(5) 0.3064(3) 0.0504(11) Uani 1 1 d . . . . .
H00S H 0.114587 0.851173 0.283179 0.060 Uiso 1 1 calc R U . . .
C00T C 0.1146(3) 0.5527(5) 0.1214(3) 0.0535(12) Uani 1 1 d . . . . .
H00T H 0.075432 0.477970 0.094011 0.064 Uiso 1 1 calc R U . . .
C00U C 0.8373(3) 0.6357(6) 1.0514(3) 0.0569(12) Uani 1 1 d . . . . .
H00U H 0.831129 0.569628 1.089999 0.068 Uiso 1 1 calc R U . . .
C00V C 0.7164(3) 0.7306(5) 1.1149(3) 0.0526(12) Uani 1 1 d . . . . .
H00V H 0.753026 0.805406 1.116944 0.063 Uiso 1 1 calc R U . . .
C00W C 0.6080(3) 0.5209(5) 1.1083(3) 0.0559(12) Uani 1 1 d . . . . .
H00W H 0.569480 0.449761 1.105648 0.067 Uiso 1 1 calc R U . . .
C00X C 0.7027(3) 0.7083(6) 1.1836(3) 0.0578(13) Uani 1 1 d . . . . .
H00X H 0.731190 0.764978 1.233479 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.8569(3) 0.8229(6) 0.9400(3) 0.0591(13) Uani 1 1 d . . . . .
H00Y H 0.863431 0.885725 0.900450 0.071 Uiso 1 1 calc R U . . .
C00Z C 0.1327(3) 0.6547(6) 0.0749(3) 0.0568(13) Uani 1 1 d . . . . .
H00Z H 0.104480 0.653927 0.015208 0.068 Uiso 1 1 calc R U . . .
C010 C 0.9115(3) 0.6702(6) 1.0610(3) 0.0628(14) Uani 1 1 d . . . . .
H010 H 0.956600 0.629605 1.107228 0.075 Uiso 1 1 calc R U . . .
C011 C -0.0280(3) 0.7075(6) 0.3118(3) 0.0608(13) Uani 1 1 d . . . . .
H011 H -0.083405 0.717056 0.293503 0.073 Uiso 1 1 calc R U . . .
C012 C 0.1912(3) 0.7569(6) 0.1147(3) 0.0606(13) Uani 1 1 d . . . . .
H012 H 0.204675 0.825701 0.082441 0.073 Uiso 1 1 calc R U . . .
C013 C 0.6479(3) 0.6042(6) 1.1800(3) 0.0600(13) Uani 1 1 d . . . . .
H013 H 0.637612 0.589713 1.227007 0.072 Uiso 1 1 calc R U . . .
C014 C 0.9218(3) 0.7620(6) 1.0052(3) 0.0671(15) Uani 1 1 d . . . . .
H014 H 0.973450 0.783141 1.011703 0.081 Uiso 1 1 calc R U . . .
C015 C 0.0100(3) 0.8015(6) 0.2820(3) 0.0638(14) Uani 1 1 d . . . . .
H015 H -0.018912 0.878747 0.243558 0.077 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
N001 C005 1.305(5) . ?
N001 C00E 1.353(5) . ?
N002 C00E 1.350(5) . ?
N002 C00L 1.316(5) . ?
N003 C006 1.334(5) . ?
N003 C00H 1.347(5) . ?
N004 C00C 1.420(5) . ?
N004 C00D 1.406(5) . ?
N004 C00O 1.413(5) . ?
C005 C006 1.427(5) . ?
C005 C008 1.481(5) . ?
C006 C007 1.473(5) . ?
C007 C00R 1.377(6) . ?
C007 C00S 1.379(6) . ?
C008 C00B 1.368(6) . ?
C008 C00P 1.386(6) . ?
C009 H009 0.9500 . ?
C009 C00A 1.378(5) . ?
C009 C00C 1.378(6) . ?
C00A H00A 0.9500 . ?
C00A C00J 1.381(5) . ?
C00B H00B 0.9500 . ?
C00B C00T 1.383(6) . ?
C00C C00I 1.383(6) . ?
C00D C00K 1.371(6) . ?
C00D C00U 1.392(6) . ?
C00E C00H 1.399(5) . ?
C00F C00G 1.355(6) . ?
C00F C00J 1.468(5) . ?
C00F C00L 1.434(5) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.407(5) . ?
C00I H00I 0.9500 . ?
C00I C00M 1.376(5) . ?
C00J C00M 1.400(5) . ?
C00K H00K 0.9500 . ?
C00K C00Y 1.375(6) . ?
C00L H00L 0.9500 . ?
C00M H00M 0.9500 . ?
C00N H00N 0.9500 . ?
C00N C00O 1.380(6) . ?
C00N C00W 1.377(6) . ?
C00O C00V 1.389(6) . ?
C00P H00P 0.9500 . ?
C00P C012 1.375(6) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.363(6) . ?
C00Q C011 1.376(6) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C015 1.371(6) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.372(7) . ?
C00U H00U 0.9500 . ?
C00U C010 1.372(6) . ?
C00V H00V 0.9500 . ?
C00V C00X 1.374(6) . ?
C00W H00W 0.9500 . ?
C00W C013 1.372(7) . ?
C00X H00X 0.9500 . ?
C00X C013 1.370(7) . ?
C00Y H00Y 0.9500 . ?
C00Y C014 1.364(7) . ?
C00Z H00Z 0.9500 . ?
C00Z C012 1.359(7) . ?
C010 H010 0.9500 . ?
C010 C014 1.366(8) . ?
C011 H011 0.9500 . ?
C011 C015 1.358(7) . ?
C012 H012 0.9500 . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 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
C005 N001 C00E 117.3(3) . . ?
C00L N002 C00E 116.4(3) . . ?
C006 N003 C00H 117.6(3) . . ?
C00D N004 C00C 117.5(3) . . ?
C00D N004 C00O 121.4(3) . . ?
C00O N004 C00C 121.0(3) . . ?
N001 C005 C006 121.8(4) . . ?
N001 C005 C008 116.2(3) . . ?
C006 C005 C008 121.9(3) . . ?
N003 C006 C005 120.7(4) . . ?
N003 C006 C007 115.1(3) . . ?
C005 C006 C007 124.2(3) . . ?
C00R C007 C006 120.0(4) . . ?
C00R C007 C00S 117.7(4) . . ?
C00S C007 C006 122.3(4) . . ?
C00B C008 C005 121.5(4) . . ?
C00B C008 C00P 118.5(4) . . ?
C00P C008 C005 120.0(4) . . ?
C00A C009 H009 119.4 . . ?
C00A C009 C00C 121.2(4) . . ?
C00C C009 H009 119.4 . . ?
C009 C00A H00A 119.6 . . ?
C009 C00A C00J 120.8(4) . . ?
C00J C00A H00A 119.6 . . ?
C008 C00B H00B 119.4 . . ?
C008 C00B C00T 121.2(4) . . ?
C00T C00B H00B 119.4 . . ?
C009 C00C N004 120.2(4) . . ?
C009 C00C C00I 118.5(4) . . ?
C00I C00C N004 121.2(4) . . ?
C00K C00D N004 120.5(4) . . ?
C00K C00D C00U 118.3(4) . . ?
C00U C00D N004 121.1(4) . . ?
N001 C00E C00H 121.7(3) . . ?
N002 C00E N001 115.9(3) . . ?
N002 C00E C00H 122.3(4) . . ?
C00G C00F C00J 124.5(4) . . ?
C00G C00F C00L 115.7(4) . . ?
C00L C00F C00J 119.8(4) . . ?
C00F C00G H00G 120.0 . . ?
C00F C00G C00H 120.1(4) . . ?
C00H C00G H00G 120.0 . . ?
N003 C00H C00E 120.6(4) . . ?
N003 C00H C00G 120.3(3) . . ?
C00E C00H C00G 119.1(3) . . ?
C00C C00I H00I 119.8 . . ?
C00M C00I C00C 120.4(4) . . ?
C00M C00I H00I 119.8 . . ?
C00A C00J C00F 121.2(4) . . ?
C00A C00J C00M 117.7(4) . . ?
C00M C00J C00F 121.0(4) . . ?
C00D C00K H00K 119.5 . . ?
C00D C00K C00Y 121.0(5) . . ?
C00Y C00K H00K 119.5 . . ?
N002 C00L C00F 126.3(4) . . ?
N002 C00L H00L 116.8 . . ?
C00F C00L H00L 116.8 . . ?
C00I C00M C00J 121.1(4) . . ?
C00I C00M H00M 119.5 . . ?
C00J C00M H00M 119.5 . . ?
C00O C00N H00N 120.1 . . ?
C00W C00N H00N 120.1 . . ?
C00W C00N C00O 119.9(4) . . ?
C00N C00O N004 120.6(4) . . ?
C00N C00O C00V 118.8(4) . . ?
C00V C00O N004 120.5(4) . . ?
C008 C00P H00P 120.0 . . ?
C012 C00P C008 120.1(5) . . ?
C012 C00P H00P 120.0 . . ?
C00R C00Q H00Q 119.9 . . ?
C00R C00Q C011 120.2(4) . . ?
C011 C00Q H00Q 119.9 . . ?
C007 C00R H00R 119.2 . . ?
C00Q C00R C007 121.5(4) . . ?
C00Q C00R H00R 119.2 . . ?
C007 C00S H00S 119.7 . . ?
C015 C00S C007 120.6(4) . . ?
C015 C00S H00S 119.7 . . ?
C00B C00T H00T 120.2 . . ?
C00Z C00T C00B 119.6(5) . . ?
C00Z C00T H00T 120.2 . . ?
C00D C00U H00U 120.1 . . ?
C010 C00U C00D 119.8(5) . . ?
C010 C00U H00U 120.1 . . ?
C00O C00V H00V 119.6 . . ?
C00X C00V C00O 120.7(5) . . ?
C00X C00V H00V 119.6 . . ?
C00N C00W H00W 119.6 . . ?
C013 C00W C00N 120.9(5) . . ?
C013 C00W H00W 119.6 . . ?
C00V C00X H00X 120.0 . . ?
C013 C00X C00V 119.9(4) . . ?
C013 C00X H00X 120.0 . . ?
C00K C00Y H00Y 119.8 . . ?
C014 C00Y C00K 120.3(5) . . ?
C014 C00Y H00Y 119.8 . . ?
C00T C00Z H00Z 120.2 . . ?
C012 C00Z C00T 119.6(4) . . ?
C012 C00Z H00Z 120.2 . . ?
C00U C010 H010 119.4 . . ?
C014 C010 C00U 121.2(5) . . ?
C014 C010 H010 119.4 . . ?
C00Q C011 H011 120.6 . . ?
C015 C011 C00Q 118.9(4) . . ?
C015 C011 H011 120.6 . . ?
C00P C012 H012 119.5 . . ?
C00Z C012 C00P 121.0(5) . . ?
C00Z C012 H012 119.5 . . ?
C00W C013 H013 120.1 . . ?
C00X C013 C00W 119.7(4) . . ?
C00X C013 H013 120.1 . . ?
C00Y C014 C010 119.2(5) . . ?
C00Y C014 H014 120.4 . . ?
C010 C014 H014 120.4 . . ?
C00S C015 H015 119.5 . . ?
C011 C015 C00S 121.1(5) . . ?
C011 C015 H015 119.5 . . ?

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
N001 C005 C006 N003 -5.2(6) . . . . ?
N001 C005 C006 C007 174.3(4) . . . . ?
N001 C005 C008 C00B 128.0(4) . . . . ?
N001 C005 C008 C00P -49.7(6) . . . . ?
N001 C00E C00H N003 -3.9(6) . . . . ?
N001 C00E C00H C00G 177.7(4) . . . . ?
N002 C00E C00H N003 176.8(4) . . . . ?
N002 C00E C00H C00G -1.6(6) . . . . ?
N003 C006 C007 C00R -45.9(6) . . . . ?
N003 C006 C007 C00S 133.3(4) . . . . ?
N004 C00C C00I C00M 173.4(4) . . . . ?
N004 C00D C00K C00Y -177.3(4) . . . . ?
N004 C00D C00U C010 179.7(4) . . . . ?
N004 C00O C00V C00X -177.3(4) . . . . ?
C005 N001 C00E N002 -178.3(4) . . . . ?
C005 N001 C00E C00H 2.4(6) . . . . ?
C005 C006 C007 C00R 134.5(4) . . . . ?
C005 C006 C007 C00S -46.2(6) . . . . ?
C005 C008 C00B C00T -176.4(4) . . . . ?
C005 C008 C00P C012 177.6(4) . . . . ?
C006 N003 C00H C00E 0.6(6) . . . . ?
C006 N003 C00H C00G 179.1(4) . . . . ?
C006 C005 C008 C00B -50.4(5) . . . . ?
C006 C005 C008 C00P 132.0(4) . . . . ?
C006 C007 C00R C00Q 178.7(4) . . . . ?
C006 C007 C00S C015 -177.4(4) . . . . ?
C007 C00S C015 C011 -2.4(8) . . . . ?
C008 C005 C006 N003 173.1(4) . . . . ?
C008 C005 C006 C007 -7.4(6) . . . . ?
C008 C00B C00T C00Z -2.7(7) . . . . ?
C008 C00P C012 C00Z 0.3(7) . . . . ?
C009 C00A C00J C00F 174.5(4) . . . . ?
C009 C00A C00J C00M -2.4(6) . . . . ?
C009 C00C C00I C00M -4.1(6) . . . . ?
C00A C009 C00C N004 -172.7(4) . . . . ?
C00A C009 C00C C00I 4.7(6) . . . . ?
C00A C00J C00M C00I 3.0(6) . . . . ?
C00B C008 C00P C012 -0.1(7) . . . . ?
C00B C00T C00Z C012 2.9(7) . . . . ?
C00C N004 C00D C00K 39.3(6) . . . . ?
C00C N004 C00D C00U -141.0(4) . . . . ?
C00C N004 C00O C00N 34.2(6) . . . . ?
C00C N004 C00O C00V -147.1(4) . . . . ?
C00C C009 C00A C00J -1.5(6) . . . . ?
C00C C00I C00M C00J 0.2(7) . . . . ?
C00D N004 C00C C009 42.6(6) . . . . ?
C00D N004 C00C C00I -134.8(4) . . . . ?
C00D N004 C00O C00N -143.7(4) . . . . ?
C00D N004 C00O C00V 35.1(6) . . . . ?
C00D C00K C00Y C014 -3.2(7) . . . . ?
C00D C00U C010 C014 -1.6(7) . . . . ?
C00E N001 C005 C006 1.9(6) . . . . ?
C00E N001 C005 C008 -176.4(3) . . . . ?
C00E N002 C00L C00F -1.4(6) . . . . ?
C00F C00G C00H N003 -177.5(4) . . . . ?
C00F C00G C00H C00E 1.0(6) . . . . ?
C00F C00J C00M C00I -173.9(4) . . . . ?
C00G C00F C00J C00A 147.2(4) . . . . ?
C00G C00F C00J C00M -36.0(7) . . . . ?
C00G C00F C00L N002 0.8(6) . . . . ?
C00H N003 C006 C005 3.6(6) . . . . ?
C00H N003 C006 C007 -175.9(4) . . . . ?
C00J C00F C00G C00H 176.9(4) . . . . ?
C00J C00F C00L N002 -176.8(4) . . . . ?
C00K C00D C00U C010 -0.6(7) . . . . ?
C00K C00Y C014 C010 0.9(7) . . . . ?
C00L N002 C00E N001 -177.6(4) . . . . ?
C00L N002 C00E C00H 1.7(6) . . . . ?
C00L C00F C00G C00H -0.6(6) . . . . ?
C00L C00F C00J C00A -35.4(6) . . . . ?
C00L C00F C00J C00M 141.4(4) . . . . ?
C00N C00O C00V C00X 1.5(6) . . . . ?
C00N C00W C013 C00X 0.8(7) . . . . ?
C00O N004 C00C C009 -135.3(4) . . . . ?
C00O N004 C00C C00I 47.3(6) . . . . ?
C00O N004 C00D C00K -142.8(4) . . . . ?
C00O N004 C00D C00U 36.8(6) . . . . ?
C00O C00N C00W C013 -1.6(7) . . . . ?
C00O C00V C00X C013 -2.3(7) . . . . ?
C00P C008 C00B C00T 1.3(6) . . . . ?
C00Q C011 C015 C00S 1.5(8) . . . . ?
C00R C007 C00S C015 1.8(7) . . . . ?
C00R C00Q C011 C015 -0.2(8) . . . . ?
C00S C007 C00R C00Q -0.6(7) . . . . ?
C00T C00Z C012 C00P -1.7(7) . . . . ?
C00U C00D C00K C00Y 3.0(7) . . . . ?
C00U C010 C014 C00Y 1.5(8) . . . . ?
C00V C00X C013 C00W 1.1(7) . . . . ?
C00W C00N C00O N004 179.2(4) . . . . ?
C00W C00N C00O C00V 0.5(6) . . . . ?
C011 C00Q C00R C007 -0.2(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a
_database_code_depnum_ccdc_archive 'CCDC 2075146'
loop_
_audit_author_name
_audit_author_address
TPA-DPQ
;Jiangsu Second Normal University
China
;
_audit_update_record             
;
2021-04-03 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H27 N3'
_chemical_formula_sum            'C38 H27 N3'
_chemical_formula_weight         525.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.2475(18)
_cell_length_b                   8.9360(8)
_cell_length_c                   18.0898(19)
_cell_angle_alpha                90
_cell_angle_beta                 117.001(3)
_cell_angle_gamma                90
_cell_volume                     2772.2(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5026
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5562
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1516 before and 0.0787 after correction.
The Ratio of minimum to maximum transmission is 0.7460.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0735
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4049
_reflns_number_total             6337
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6337
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0475P)²+0.5056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1370
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00B(H00B), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N001 N 0.66735(8) 0.33150(16) 0.53727(10) 0.0311(3) Uani 1 1 d . . . . .
N002 N 0.73272(8) 0.33776(16) 0.71179(9) 0.0313(4) Uani 1 1 d . . . . .
N003 N 0.29212(9) 0.31902(19) 0.76850(11) 0.0397(4) Uani 1 1 d . . . . .
C004 C 0.86201(10) 0.30953(19) 0.72761(11) 0.0287(4) Uani 1 1 d . . . . .
C005 C 0.77687(10) 0.32691(18) 0.67304(11) 0.0283(4) Uani 1 1 d . . . . .
C006 C 0.74368(10) 0.32965(19) 0.58404(11) 0.0278(4) Uani 1 1 d . . . . .
C007 C 0.46802(10) 0.3555(2) 0.69054(12) 0.0311(4) Uani 1 1 d . . . . .
C008 C 0.62157(10) 0.33489(19) 0.57710(12) 0.0299(4) Uani 1 1 d . . . . .
C009 C 0.79061(10) 0.33560(19) 0.53743(11) 0.0280(4) Uani 1 1 d . . . . .
C00A C 0.89857(10) 0.4032(2) 0.79561(11) 0.0315(4) Uani 1 1 d . . . . .
H00A H 0.870022 0.477245 0.805736 0.038 Uiso 1 1 calc R U . . .
C00B C 0.88937(10) 0.4503(2) 0.50932(13) 0.0364(5) Uani 1 1 d . . . . .
H00B H 0.929136 0.520070 0.522862 0.044 Uiso 1 1 calc R U . . .
C00C C 0.65365(10) 0.34260(19) 0.66385(12) 0.0296(4) Uani 1 1 d . . . . .
C00D C 0.39801(10) 0.4348(2) 0.65050(12) 0.0328(4) Uani 1 1 d . . . . .
H00D H 0.388959 0.493075 0.604403 0.039 Uiso 1 1 calc R U . . .
C00E C 0.85104(10) 0.43774(19) 0.55802(12) 0.0319(4) Uani 1 1 d . . . . .
H00E H 0.865850 0.497982 0.604675 0.038 Uiso 1 1 calc R U . . .
C00F C 0.60362(10) 0.3508(2) 0.70195(12) 0.0332(4) Uani 1 1 d . . . . .
H00F H 0.624798 0.355688 0.759444 0.040 Uiso 1 1 calc R U . . .
C00G C 0.34222(10) 0.4280(2) 0.67829(12) 0.0341(4) Uani 1 1 d . . . . .
H00G H 0.296782 0.484099 0.651891 0.041 Uiso 1 1 calc R U . . .
C00H C 0.21677(10) 0.2842(2) 0.70479(12) 0.0353(4) Uani 1 1 d . . . . .
C00I C 0.35330(10) 0.3381(2) 0.74540(12) 0.0331(4) Uani 1 1 d . . . . .
C00J C 0.52386(10) 0.3514(2) 0.65440(12) 0.0315(4) Uani 1 1 d . . . . .
C00K C 0.49305(10) 0.3417(2) 0.56717(12) 0.0359(4) Uani 1 1 d . . . . .
H00K H 0.439245 0.341677 0.534793 0.043 Uiso 1 1 calc R U . . .
C00L C 0.90527(11) 0.1984(2) 0.71392(13) 0.0375(5) Uani 1 1 d . . . . .
H00L H 0.881463 0.135000 0.668486 0.045 Uiso 1 1 calc R U . . .
C00M C 0.76990(10) 0.2458(2) 0.46763(12) 0.0358(4) Uani 1 1 d . . . . .
H00M H 0.729097 0.177962 0.452758 0.043 Uiso 1 1 calc R U . . .
C00N C 0.54012(10) 0.3323(2) 0.52902(12) 0.0361(4) Uani 1 1 d . . . . .
H00N H 0.518359 0.324250 0.471582 0.043 Uiso 1 1 calc R U . . .
C00O C 0.35983(11) 0.4456(2) 0.90178(13) 0.0408(5) Uani 1 1 d . . . . .
H00O H 0.386999 0.503422 0.880785 0.049 Uiso 1 1 calc R U . . .
C00P C 0.20845(11) 0.1927(2) 0.63951(13) 0.0391(5) Uani 1 1 d . . . . .
H00P H 0.252424 0.150726 0.638952 0.047 Uiso 1 1 calc R U . . .
C00Q C 0.97749(10) 0.3871(2) 0.84864(12) 0.0370(5) Uani 1 1 d . . . . .
H00Q H 1.001738 0.451127 0.893724 0.044 Uiso 1 1 calc R U . . .
C00R C 0.30651(11) 0.3395(2) 0.85175(13) 0.0352(4) Uani 1 1 d . . . . .
C00S C 0.86862(11) 0.3592(2) 0.44064(13) 0.0389(5) Uani 1 1 d . . . . .
H00S H 0.894645 0.367280 0.408291 0.047 Uiso 1 1 calc R U . . .
C00T C 0.48036(10) 0.2731(2) 0.76035(13) 0.0383(5) Uani 1 1 d . . . . .
H00T H 0.527700 0.224102 0.789818 0.046 Uiso 1 1 calc R U . . .
C00U C 0.80928(11) 0.2564(2) 0.42026(13) 0.0398(5) Uani 1 1 d . . . . .
H00U H 0.795759 0.194206 0.374566 0.048 Uiso 1 1 calc R U . . .
C00V C 0.98384(11) 0.1819(2) 0.76780(13) 0.0437(5) Uani 1 1 d . . . . .
H00V H 1.012310 0.106342 0.758708 0.052 Uiso 1 1 calc R U . . .
C00W C 0.42340(10) 0.2622(2) 0.78713(13) 0.0387(5) Uani 1 1 d . . . . .
H00W H 0.432257 0.203919 0.833165 0.046 Uiso 1 1 calc R U . . .
C00X C 0.26697(11) 0.2536(2) 0.88547(13) 0.0416(5) Uani 1 1 d . . . . .
H00X H 0.231845 0.180666 0.853196 0.050 Uiso 1 1 calc R U . . .
C00Y C 0.13528(11) 0.1629(2) 0.57491(14) 0.0447(5) Uani 1 1 d . . . . .
H00Y H 0.130578 0.103223 0.530740 0.054 Uiso 1 1 calc R U . . .
C00Z C 1.02012(11) 0.2763(2) 0.83467(13) 0.0409(5) Uani 1 1 d . . . . .
H00Z H 1.073016 0.265507 0.870210 0.049 Uiso 1 1 calc R U . . .
C010 C 0.37262(12) 0.4655(2) 0.98294(14) 0.0464(5) Uani 1 1 d . . . . .
H010 H 0.409002 0.535976 1.016100 0.056 Uiso 1 1 calc R U . . .
C011 C 0.27967(12) 0.2763(2) 0.96644(13) 0.0440(5) Uani 1 1 d . . . . .
H011 H 0.252497 0.219375 0.987790 0.053 Uiso 1 1 calc R U . . .
C012 C 0.14987(11) 0.3428(2) 0.70576(14) 0.0434(5) Uani 1 1 d . . . . .
H012 H 0.154227 0.404242 0.749157 0.052 Uiso 1 1 calc R U . . .
C013 C 0.33235(12) 0.3828(2) 1.01563(14) 0.0465(5) Uani 1 1 d . . . . .
H013 H 0.340639 0.398563 1.069832 0.056 Uiso 1 1 calc R U . . .
C014 C 0.06939(12) 0.2216(3) 0.57610(14) 0.0481(6) Uani 1 1 d . . . . .
H014 H 0.020249 0.202267 0.532834 0.058 Uiso 1 1 calc R U . . .
C015 C 0.07735(11) 0.3093(3) 0.64218(15) 0.0487(6) Uani 1 1 d . . . . .
H015 H 0.033012 0.346546 0.643939 0.058 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
N001 C006 1.321(2) . ?
N001 C008 1.369(2) . ?
N002 C005 1.328(2) . ?
N002 C00C 1.368(2) . ?
N003 C00H 1.418(2) . ?
N003 C00I 1.427(2) . ?
N003 C00R 1.414(3) . ?
C004 C005 1.488(2) . ?
C004 C00A 1.387(2) . ?
C004 C00L 1.388(2) . ?
C005 C006 1.438(3) . ?
C006 C009 1.490(2) . ?
C007 C00D 1.399(2) . ?
C007 C00J 1.491(2) . ?
C007 C00T 1.386(3) . ?
C008 C00C 1.403(3) . ?
C008 C00N 1.406(2) . ?
C009 C00E 1.390(2) . ?
C009 C00M 1.393(3) . ?
C00A H00A 0.9300 . ?
C00A C00Q 1.387(2) . ?
C00B H00B 0.9300 . ?
C00B C00E 1.387(2) . ?
C00B C00S 1.384(3) . ?
C00C C00F 1.418(2) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.378(2) . ?
C00E H00E 0.9300 . ?
C00F H00F 0.9300 . ?
C00F C00J 1.377(2) . ?
C00G H00G 0.9300 . ?
C00G C00I 1.389(3) . ?
C00H C00P 1.385(3) . ?
C00H C012 1.397(2) . ?
C00I C00W 1.388(2) . ?
C00J C00K 1.414(3) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.368(2) . ?
C00L H00L 0.9300 . ?
C00L C00V 1.386(3) . ?
C00M H00M 0.9300 . ?
C00M C00U 1.381(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00R 1.388(3) . ?
C00O C010 1.385(3) . ?
C00P H00P 0.9300 . ?
C00P C00Y 1.388(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.380(3) . ?
C00R C00X 1.401(3) . ?
C00S H00S 0.9300 . ?
C00S C00U 1.379(3) . ?
C00T H00T 0.9300 . ?
C00T C00W 1.389(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.377(3) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C011 1.386(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C014 1.382(3) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C013 1.383(3) . ?
C011 H011 0.9300 . ?
C011 C013 1.380(3) . ?
C012 H012 0.9300 . ?
C012 C015 1.380(3) . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C015 1.378(3) . ?
C015 H015 0.9300 . ?

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
C006 N001 C008 117.24(16) . . ?
C005 N002 C00C 117.51(16) . . ?
C00H N003 C00I 117.63(16) . . ?
C00R N003 C00H 121.84(15) . . ?
C00R N003 C00I 120.50(16) . . ?
C00A C004 C005 119.21(15) . . ?
C00A C004 C00L 119.07(16) . . ?
C00L C004 C005 121.68(17) . . ?
N002 C005 C004 115.67(16) . . ?
N002 C005 C006 121.63(16) . . ?
C006 C005 C004 122.69(15) . . ?
N001 C006 C005 121.11(15) . . ?
N001 C006 C009 114.88(16) . . ?
C005 C006 C009 123.98(15) . . ?
C00D C007 C00J 120.15(17) . . ?
C00T C007 C00D 117.86(16) . . ?
C00T C007 C00J 121.81(16) . . ?
N001 C008 C00C 121.88(16) . . ?
N001 C008 C00N 118.52(17) . . ?
C00C C008 C00N 119.59(16) . . ?
C00E C009 C006 121.35(16) . . ?
C00E C009 C00M 118.79(16) . . ?
C00M C009 C006 119.65(16) . . ?
C004 C00A H00A 119.8 . . ?
C004 C00A C00Q 120.41(17) . . ?
C00Q C00A H00A 119.8 . . ?
C00E C00B H00B 119.9 . . ?
C00S C00B H00B 119.9 . . ?
C00S C00B C00E 120.20(18) . . ?
N002 C00C C008 120.37(15) . . ?
N002 C00C C00F 119.94(17) . . ?
C008 C00C C00F 119.67(16) . . ?
C007 C00D H00D 119.5 . . ?
C00G C00D C007 121.05(18) . . ?
C00G C00D H00D 119.5 . . ?
C009 C00E H00E 119.8 . . ?
C00B C00E C009 120.31(18) . . ?
C00B C00E H00E 119.8 . . ?
C00C C00F H00F 119.8 . . ?
C00J C00F C00C 120.47(18) . . ?
C00J C00F H00F 119.8 . . ?
C00D C00G H00G 119.7 . . ?
C00D C00G C00I 120.56(17) . . ?
C00I C00G H00G 119.7 . . ?
C00P C00H N003 120.15(16) . . ?
C00P C00H C012 118.79(19) . . ?
C012 C00H N003 121.06(19) . . ?
C00G C00I N003 120.35(16) . . ?
C00W C00I N003 120.66(17) . . ?
C00W C00I C00G 118.93(16) . . ?
C00F C00J C007 123.18(17) . . ?
C00F C00J C00K 118.71(16) . . ?
C00K C00J C007 118.06(16) . . ?
C00J C00K H00K 119.0 . . ?
C00N C00K C00J 121.90(17) . . ?
C00N C00K H00K 119.0 . . ?
C004 C00L H00L 119.9 . . ?
C00V C00L C004 120.15(19) . . ?
C00V C00L H00L 119.9 . . ?
C009 C00M H00M 119.6 . . ?
C00U C00M C009 120.73(18) . . ?
C00U C00M H00M 119.6 . . ?
C008 C00N H00N 120.2 . . ?
C00K C00N C008 119.64(18) . . ?
C00K C00N H00N 120.2 . . ?
C00R C00O H00O 119.9 . . ?
C010 C00O H00O 119.9 . . ?
C010 C00O C00R 120.11(19) . . ?
C00H C00P H00P 119.6 . . ?
C00H C00P C00Y 120.79(18) . . ?
C00Y C00P H00P 119.6 . . ?
C00A C00Q H00Q 119.9 . . ?
C00Z C00Q C00A 120.20(19) . . ?
C00Z C00Q H00Q 119.9 . . ?
C00O C00R N003 120.81(17) . . ?
C00O C00R C00X 118.51(19) . . ?
C00X C00R N003 120.68(18) . . ?
C00B C00S H00S 120.1 . . ?
C00U C00S C00B 119.87(18) . . ?
C00U C00S H00S 120.1 . . ?
C007 C00T H00T 119.4 . . ?
C007 C00T C00W 121.27(17) . . ?
C00W C00T H00T 119.4 . . ?
C00M C00U H00U 120.0 . . ?
C00S C00U C00M 120.07(19) . . ?
C00S C00U H00U 120.0 . . ?
C00L C00V H00V 119.7 . . ?
C00Z C00V C00L 120.58(18) . . ?
C00Z C00V H00V 119.7 . . ?
C00I C00W C00T 120.17(18) . . ?
C00I C00W H00W 119.9 . . ?
C00T C00W H00W 119.9 . . ?
C00R C00X H00X 119.7 . . ?
C011 C00X C00R 120.7(2) . . ?
C011 C00X H00X 119.7 . . ?
C00P C00Y H00Y 120.0 . . ?
C014 C00Y C00P 120.1(2) . . ?
C014 C00Y H00Y 120.0 . . ?
C00Q C00Z H00Z 120.2 . . ?
C00V C00Z C00Q 119.59(18) . . ?
C00V C00Z H00Z 120.2 . . ?
C00O C010 H010 119.3 . . ?
C013 C010 C00O 121.3(2) . . ?
C013 C010 H010 119.3 . . ?
C00X C011 H011 119.8 . . ?
C013 C011 C00X 120.48(19) . . ?
C013 C011 H011 119.8 . . ?
C00H C012 H012 120.1 . . ?
C015 C012 C00H 119.8(2) . . ?
C015 C012 H012 120.1 . . ?
C010 C013 H013 120.6 . . ?
C011 C013 C010 118.9(2) . . ?
C011 C013 H013 120.6 . . ?
C00Y C014 H014 120.4 . . ?
C015 C014 C00Y 119.2(2) . . ?
C015 C014 H014 120.4 . . ?
C012 C015 H015 119.4 . . ?
C014 C015 C012 121.24(19) . . ?
C014 C015 H015 119.4 . . ?

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
N001 C006 C009 C00E 129.86(17) . . . . ?
N001 C006 C009 C00M -44.9(2) . . . . ?
N001 C008 C00C N002 -4.0(3) . . . . ?
N001 C008 C00C C00F 177.96(16) . . . . ?
N001 C008 C00N C00K -177.37(17) . . . . ?
N002 C005 C006 N001 -5.3(3) . . . . ?
N002 C005 C006 C009 172.67(16) . . . . ?
N002 C00C C00F C00J -178.16(16) . . . . ?
N003 C00H C00P C00Y -177.21(17) . . . . ?
N003 C00H C012 C015 178.81(18) . . . . ?
N003 C00I C00W C00T 175.30(19) . . . . ?
N003 C00R C00X C011 -178.40(17) . . . . ?
C004 C005 C006 N001 173.75(15) . . . . ?
C004 C005 C006 C009 -8.3(3) . . . . ?
C004 C00A C00Q C00Z -0.8(3) . . . . ?
C004 C00L C00V C00Z -0.9(3) . . . . ?
C005 N002 C00C C008 0.6(2) . . . . ?
C005 N002 C00C C00F 178.58(16) . . . . ?
C005 C004 C00A C00Q 178.45(16) . . . . ?
C005 C004 C00L C00V -177.55(17) . . . . ?
C005 C006 C009 C00E -48.2(2) . . . . ?
C005 C006 C009 C00M 137.07(18) . . . . ?
C006 N001 C008 C00C 2.7(3) . . . . ?
C006 N001 C008 C00N -178.09(16) . . . . ?
C006 C009 C00E C00B -174.28(17) . . . . ?
C006 C009 C00M C00U 175.72(17) . . . . ?
C007 C00D C00G C00I -2.0(3) . . . . ?
C007 C00J C00K C00N -177.76(17) . . . . ?
C007 C00T C00W C00I -1.9(3) . . . . ?
C008 N001 C006 C005 1.8(2) . . . . ?
C008 N001 C006 C009 -176.36(15) . . . . ?
C008 C00C C00F C00J -0.1(3) . . . . ?
C009 C00M C00U C00S -1.6(3) . . . . ?
C00A C004 C005 N002 -47.1(2) . . . . ?
C00A C004 C005 C006 133.77(18) . . . . ?
C00A C004 C00L C00V 0.1(3) . . . . ?
C00A C00Q C00Z C00V 0.0(3) . . . . ?
C00B C00S C00U C00M 0.9(3) . . . . ?
C00C N002 C005 C004 -175.23(15) . . . . ?
C00C N002 C005 C006 3.9(2) . . . . ?
C00C C008 C00N C00K 1.9(3) . . . . ?
C00C C00F C00J C007 178.24(17) . . . . ?
C00C C00F C00J C00K 0.9(3) . . . . ?
C00D C007 C00J C00F 144.49(18) . . . . ?
C00D C007 C00J C00K -38.1(3) . . . . ?
C00D C007 C00T C00W 3.7(3) . . . . ?
C00D C00G C00I N003 -173.36(18) . . . . ?
C00D C00G C00I C00W 3.8(3) . . . . ?
C00E C009 C00M C00U 0.9(3) . . . . ?
C00E C00B C00S C00U 0.5(3) . . . . ?
C00F C00J C00K C00N -0.3(3) . . . . ?
C00G C00I C00W C00T -1.9(3) . . . . ?
C00H N003 C00I C00G 47.9(3) . . . . ?
C00H N003 C00I C00W -129.2(2) . . . . ?
C00H N003 C00R C00O -143.95(18) . . . . ?
C00H N003 C00R C00X 35.8(3) . . . . ?
C00H C00P C00Y C014 -1.6(3) . . . . ?
C00H C012 C015 C014 -1.7(3) . . . . ?
C00I N003 C00H C00P 35.9(3) . . . . ?
C00I N003 C00H C012 -143.11(18) . . . . ?
C00I N003 C00R C00O 33.8(3) . . . . ?
C00I N003 C00R C00X -146.46(18) . . . . ?
C00J C007 C00D C00G 173.55(18) . . . . ?
C00J C007 C00T C00W -171.50(19) . . . . ?
C00J C00K C00N C008 -1.1(3) . . . . ?
C00L C004 C005 N002 130.50(19) . . . . ?
C00L C004 C005 C006 -48.6(2) . . . . ?
C00L C004 C00A C00Q 0.7(3) . . . . ?
C00L C00V C00Z C00Q 0.8(3) . . . . ?
C00M C009 C00E C00B 0.5(3) . . . . ?
C00N C008 C00C N002 176.76(16) . . . . ?
C00N C008 C00C C00F -1.3(3) . . . . ?
C00O C00R C00X C011 1.3(3) . . . . ?
C00O C010 C013 C011 1.3(3) . . . . ?
C00P C00H C012 C015 -0.2(3) . . . . ?
C00P C00Y C014 C015 -0.3(3) . . . . ?
C00R N003 C00H C00P -146.26(18) . . . . ?
C00R N003 C00H C012 34.7(3) . . . . ?
C00R N003 C00I C00G -129.9(2) . . . . ?
C00R N003 C00I C00W 52.9(3) . . . . ?
C00R C00O C010 C013 -0.9(3) . . . . ?
C00R C00X C011 C013 -0.9(3) . . . . ?
C00S C00B C00E C009 -1.1(3) . . . . ?
C00T C007 C00D C00G -1.7(3) . . . . ?
C00T C007 C00J C00F -40.5(3) . . . . ?
C00T C007 C00J C00K 136.9(2) . . . . ?
C00X C011 C013 C010 -0.5(3) . . . . ?
C00Y C014 C015 C012 1.9(3) . . . . ?
C010 C00O C00R N003 179.27(17) . . . . ?
C010 C00O C00R C00X -0.4(3) . . . . ?
C012 C00H C00P C00Y 1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2080880'
loop_
_audit_author_name
_audit_author_address
TPA-DPP
;Jiangsu Second Normal University
China
;
_audit_update_record             
;
2021-04-29 deposited with the CCDC.	2021-05-19 downloaded from the CCDC.
;
_audit_creation_date             2021-04-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H26 N4'
_chemical_formula_sum            'C37 H26 N4'
_chemical_formula_weight         526.62
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   19.065(14)
_cell_length_b                   8.994(7)
_cell_length_c                   17.864(14)
_cell_angle_alpha                90
_cell_angle_beta                 116.751(13)
_cell_angle_gamma                90
_cell_volume                     2735(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1789
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.955
_cell_measurement_theta_min      2.393
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.3898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1652 before and 0.0648 after correction.
The Ratio of minimum to maximum transmission is 0.5228.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0824
_diffrn_reflns_av_unetI/netI     0.0982
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18449
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.523
_diffrn_reflns_theta_min         1.196
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2892
_reflns_number_total             5982
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.970
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5982
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1393
_refine_ls_R_factor_gt           0.0591
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0759P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1389
_refine_ls_wR_factor_ref         0.1814
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C20(H20), C23(H23), C37(H37), C18(H18), C26(H26), C14(H14),
 C12(H12), C17(H17), C27(H27), C30(H30), C8(H8), C33(H33), C2(H2), C6(H6),
 C36(H36), C35(H35), C9(H9), C11(H11), C28(H28), C29(H29), C34(H34), C10(H10),
 C3(H3), C5(H5), C4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N3 N 0.33537(11) 0.3384(2) 0.37273(13) 0.0404(5) Uani 1 1 d . . . . .
N2 N 0.45751(11) 0.3422(2) 0.48787(13) 0.0445(6) Uani 1 1 d . . . . .
N4 N 0.26115(11) 0.3507(2) 0.47798(13) 0.0451(6) Uani 1 1 d . . . . .
N1 N 0.69401(11) 0.3364(3) 0.97388(13) 0.0497(6) Uani 1 1 d . . . . .
C21 C 0.37796(13) 0.3446(3) 0.45778(15) 0.0380(6) Uani 1 1 d . . . . .
C24 C 0.21988(14) 0.3361(3) 0.39561(15) 0.0399(6) Uani 1 1 d . . . . .
C25 C 0.13352(14) 0.3214(3) 0.36397(15) 0.0407(6) Uani 1 1 d . . . . .
C32 C 0.21285(14) 0.3384(3) 0.24910(15) 0.0387(6) Uani 1 1 d . . . . .
C19 C 0.46859(14) 0.3668(3) 0.62917(15) 0.0401(6) Uani 1 1 d . . . . .
C15 C 0.59600(13) 0.4433(3) 0.74925(16) 0.0426(6) Uani 1 1 d . . . . .
H15 H 0.608286 0.495858 0.711883 0.051 Uiso 1 1 calc R U . . .
C22 C 0.34141(14) 0.3559(3) 0.51009(15) 0.0420(6) Uani 1 1 d . . . . .
C20 C 0.49896(14) 0.3537(3) 0.57006(16) 0.0436(6) Uani 1 1 d . . . . .
H20 H 0.553336 0.353245 0.591241 0.052 Uiso 1 1 calc R U . . .
C7 C 0.67769(14) 0.3558(3) 1.04265(16) 0.0443(7) Uani 1 1 d . . . . .
C31 C 0.25761(13) 0.3358(3) 0.34226(15) 0.0384(6) Uani 1 1 d . . . . .
C16 C 0.52338(13) 0.3714(3) 0.72023(15) 0.0391(6) Uani 1 1 d . . . . .
C13 C 0.63381(14) 0.3554(3) 0.88933(15) 0.0420(6) Uani 1 1 d . . . . .
C23 C 0.38852(14) 0.3669(3) 0.59732(16) 0.0479(7) Uani 1 1 d . . . . .
H23 H 0.365278 0.374138 0.633123 0.057 Uiso 1 1 calc R U . . .
C37 C 0.15415(14) 0.4411(3) 0.20842(16) 0.0452(7) Uani 1 1 d . . . . .
H37 H 0.140742 0.507928 0.239612 0.054 Uiso 1 1 calc R U . . .
C18 C 0.56072(14) 0.2897(3) 0.86241(16) 0.0462(7) Uani 1 1 d . . . . .
H18 H 0.548102 0.239573 0.900275 0.055 Uiso 1 1 calc R U . . .
C26 C 0.09466(14) 0.4150(3) 0.39444(17) 0.0471(7) Uani 1 1 d . . . . .
H26 H 0.122830 0.488088 0.433200 0.057 Uiso 1 1 calc R U . . .
C1 C 0.77117(14) 0.3021(3) 0.98544(16) 0.0465(7) Uani 1 1 d . . . . .
C14 C 0.64950(14) 0.4367(3) 0.83277(16) 0.0446(7) Uani 1 1 d . . . . .
H14 H 0.696827 0.487725 0.851411 0.053 Uiso 1 1 calc R U . . .
C12 C 0.62297(15) 0.4597(3) 1.04023(18) 0.0512(7) Uani 1 1 d . . . . .
H12 H 0.596018 0.516736 0.992262 0.061 Uiso 1 1 calc R U . . .
C17 C 0.50635(14) 0.2991(3) 0.77843(16) 0.0466(7) Uani 1 1 d . . . . .
H17 H 0.457207 0.255593 0.760902 0.056 Uiso 1 1 calc R U . . .
C27 C 0.01475(15) 0.4019(3) 0.36831(18) 0.0548(8) Uani 1 1 d . . . . .
H27 H -0.010449 0.466280 0.389135 0.066 Uiso 1 1 calc R U . . .
C30 C 0.08976(16) 0.2119(3) 0.30695(17) 0.0528(7) Uani 1 1 d . . . . .
H30 H 0.114405 0.147324 0.285612 0.063 Uiso 1 1 calc R U . . .
C8 C 0.71641(15) 0.2707(3) 1.11506(17) 0.0531(7) Uani 1 1 d . . . . .
H8 H 0.751967 0.198034 1.117189 0.064 Uiso 1 1 calc R U . . .
C33 C 0.23131(16) 0.2389(3) 0.20155(17) 0.0520(7) Uani 1 1 d . . . . .
H33 H 0.270773 0.168915 0.227969 0.062 Uiso 1 1 calc R U . . .
C2 C 0.78192(16) 0.2061(3) 0.93067(18) 0.0516(7) Uani 1 1 d . . . . .
H2 H 0.738699 0.161562 0.887291 0.062 Uiso 1 1 calc R U . . .
C6 C 0.83698(15) 0.3649(4) 1.05163(18) 0.0589(8) Uani 1 1 d . . . . .
H6 H 0.830918 0.429472 1.088964 0.071 Uiso 1 1 calc R U . . .
C36 C 0.11486(15) 0.4461(3) 0.12162(18) 0.0542(8) Uani 1 1 d . . . . .
H36 H 0.076096 0.517167 0.094875 0.065 Uiso 1 1 calc R U . . .
C35 C 0.13332(17) 0.3458(4) 0.07517(18) 0.0582(8) Uani 1 1 d . . . . .
H35 H 0.106537 0.347816 0.016943 0.070 Uiso 1 1 calc R U . . .
C9 C 0.70245(17) 0.2933(4) 1.18354(18) 0.0606(8) Uani 1 1 d . . . . .
H9 H 0.729963 0.238106 1.232136 0.073 Uiso 1 1 calc R U . . .
C11 C 0.60814(17) 0.4792(3) 1.1086(2) 0.0579(8) Uani 1 1 d . . . . .
H11 H 0.570927 0.548537 1.106085 0.070 Uiso 1 1 calc R U . . .
C28 C -0.02741(17) 0.2936(4) 0.3115(2) 0.0623(9) Uani 1 1 d . . . . .
H28 H -0.081259 0.285042 0.293243 0.075 Uiso 1 1 calc R U . . .
C29 C 0.01035(17) 0.1983(4) 0.2818(2) 0.0641(9) Uani 1 1 d . . . . .
H29 H -0.017930 0.123681 0.244331 0.077 Uiso 1 1 calc R U . . .
C34 C 0.19138(17) 0.2428(4) 0.11498(18) 0.0595(8) Uani 1 1 d . . . . .
H34 H 0.203989 0.175197 0.083546 0.071 Uiso 1 1 calc R U . . .
C10 C 0.64809(18) 0.3968(4) 1.18044(19) 0.0618(8) Uani 1 1 d . . . . .
H10 H 0.638390 0.411021 1.226513 0.074 Uiso 1 1 calc R U . . .
C3 C 0.85662(17) 0.1764(3) 0.9404(2) 0.0628(9) Uani 1 1 d . . . . .
H3 H 0.863039 0.113535 0.902658 0.075 Uiso 1 1 calc R U . . .
C5 C 0.91131(16) 0.3300(4) 1.0611(2) 0.0674(10) Uani 1 1 d . . . . .
H5 H 0.955113 0.369177 1.106163 0.081 Uiso 1 1 calc R U . . .
C4 C 0.92167(18) 0.2382(4) 1.0050(2) 0.0694(10) Uani 1 1 d . . . . .
H4 H 0.971739 0.218547 1.010724 0.083 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
N3 C21 1.364(3) . ?
N3 C31 1.330(3) . ?
N2 C21 1.362(3) . ?
N2 C20 1.322(3) . ?
N4 C24 1.326(3) . ?
N4 C22 1.372(3) . ?
N1 C7 1.407(3) . ?
N1 C13 1.438(3) . ?
N1 C1 1.424(3) . ?
C21 C22 1.398(4) . ?
C24 C25 1.487(3) . ?
C24 C31 1.429(4) . ?
C25 C26 1.385(4) . ?
C25 C30 1.392(4) . ?
C32 C31 1.490(3) . ?
C32 C37 1.379(3) . ?
C32 C33 1.384(4) . ?
C19 C20 1.419(4) . ?
C19 C16 1.486(3) . ?
C19 C23 1.368(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.399(3) . ?
C15 C14 1.378(4) . ?
C22 C23 1.409(3) . ?
C20 H20 0.9300 . ?
C7 C12 1.387(4) . ?
C7 C8 1.395(4) . ?
C16 C17 1.383(4) . ?
C13 C18 1.385(3) . ?
C13 C14 1.385(4) . ?
C23 H23 0.9300 . ?
C37 H37 0.9300 . ?
C37 C36 1.386(4) . ?
C18 H18 0.9300 . ?
C18 C17 1.390(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.383(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.399(4) . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C12 C11 1.384(4) . ?
C17 H17 0.9300 . ?
C27 H27 0.9300 . ?
C27 C28 1.376(4) . ?
C30 H30 0.9300 . ?
C30 C29 1.377(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.383(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.381(4) . ?
C6 H6 0.9300 . ?
C6 C5 1.386(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.374(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.371(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.376(4) . ?
C11 H11 0.9300 . ?
C11 C10 1.377(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.369(4) . ?
C29 H29 0.9300 . ?
C34 H34 0.9300 . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.374(5) . ?
C5 H5 0.9300 . ?
C5 C4 1.379(5) . ?
C4 H4 0.9300 . ?

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
C31 N3 C21 116.9(2) . . ?
C20 N2 C21 116.1(2) . . ?
C24 N4 C22 117.4(2) . . ?
C7 N1 C13 121.1(2) . . ?
C7 N1 C1 121.3(2) . . ?
C1 N1 C13 117.5(2) . . ?
N3 C21 C22 121.4(2) . . ?
N2 C21 N3 116.0(2) . . ?
N2 C21 C22 122.6(2) . . ?
N4 C24 C25 115.7(2) . . ?
N4 C24 C31 121.0(2) . . ?
C31 C24 C25 123.4(2) . . ?
C26 C25 C24 119.6(2) . . ?
C26 C25 C30 117.9(2) . . ?
C30 C25 C24 122.5(2) . . ?
C37 C32 C31 121.4(2) . . ?
C37 C32 C33 118.7(2) . . ?
C33 C32 C31 119.9(2) . . ?
C20 C19 C16 119.7(2) . . ?
C23 C19 C20 116.3(2) . . ?
C23 C19 C16 123.9(2) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.5(3) . . ?
N4 C22 C21 121.0(2) . . ?
N4 C22 C23 120.0(2) . . ?
C21 C22 C23 118.9(2) . . ?
N2 C20 C19 126.4(2) . . ?
N2 C20 H20 116.8 . . ?
C19 C20 H20 116.8 . . ?
C12 C7 N1 121.0(2) . . ?
C12 C7 C8 118.4(3) . . ?
C8 C7 N1 120.6(3) . . ?
N3 C31 C24 122.0(2) . . ?
N3 C31 C32 115.4(2) . . ?
C24 C31 C32 122.5(2) . . ?
C15 C16 C19 120.6(2) . . ?
C17 C16 C19 121.5(2) . . ?
C17 C16 C15 117.8(2) . . ?
C18 C13 N1 121.1(2) . . ?
C14 C13 N1 119.8(2) . . ?
C14 C13 C18 119.1(2) . . ?
C19 C23 C22 119.8(2) . . ?
C19 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C32 C37 H37 119.6 . . ?
C32 C37 C36 120.9(3) . . ?
C36 C37 H37 119.6 . . ?
C13 C18 H18 120.2 . . ?
C13 C18 C17 119.6(2) . . ?
C17 C18 H18 120.2 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 H26 119.4 . . ?
C2 C1 N1 120.2(2) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 N1 120.7(3) . . ?
C15 C14 C13 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.5(3) . . ?
C11 C12 H12 119.7 . . ?
C16 C17 C18 121.8(2) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C28 C27 H27 120.1 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.7 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(3) . . ?
C34 C33 H33 119.8 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C6 H6 120.3 . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 H6 120.3 . . ?
C37 C36 H36 120.1 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C12 C11 H11 119.8 . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(3) . . ?
C29 C28 H28 120.2 . . ?
C30 C29 H29 119.7 . . ?
C28 C29 C30 120.7(3) . . ?
C28 C29 H29 119.7 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(3) . . ?
C35 C34 H34 119.8 . . ?
C9 C10 C11 119.5(3) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C6 C5 H5 119.3 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?

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
N3 C21 C22 N4 4.6(4) . . . . ?
N3 C21 C22 C23 -177.9(2) . . . . ?
N2 C21 C22 N4 -176.8(2) . . . . ?
N2 C21 C22 C23 0.6(4) . . . . ?
N4 C24 C25 C26 44.9(3) . . . . ?
N4 C24 C25 C30 -132.1(3) . . . . ?
N4 C24 C31 N3 5.3(4) . . . . ?
N4 C24 C31 C32 -172.3(2) . . . . ?
N4 C22 C23 C19 177.7(2) . . . . ?
N1 C7 C12 C11 -179.2(2) . . . . ?
N1 C7 C8 C9 177.7(2) . . . . ?
N1 C13 C18 C17 -174.2(2) . . . . ?
N1 C13 C14 C15 172.9(2) . . . . ?
N1 C1 C2 C3 178.0(2) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
C21 N3 C31 C24 -1.3(3) . . . . ?
C21 N3 C31 C32 176.4(2) . . . . ?
C21 N2 C20 C19 0.6(4) . . . . ?
C21 C22 C23 C19 0.2(4) . . . . ?
C24 N4 C22 C21 -0.7(4) . . . . ?
C24 N4 C22 C23 -178.1(2) . . . . ?
C24 C25 C26 C27 -178.1(2) . . . . ?
C24 C25 C30 C29 177.3(3) . . . . ?
C25 C24 C31 N3 -175.1(2) . . . . ?
C25 C24 C31 C32 7.3(4) . . . . ?
C25 C26 C27 C28 0.5(4) . . . . ?
C25 C30 C29 C28 1.0(5) . . . . ?
C32 C37 C36 C35 1.3(4) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C19 C16 C17 C18 173.1(3) . . . . ?
C15 C16 C17 C18 -3.7(4) . . . . ?
C22 N4 C24 C25 176.3(2) . . . . ?
C22 N4 C24 C31 -4.1(4) . . . . ?
C20 N2 C21 N3 177.6(2) . . . . ?
C20 N2 C21 C22 -1.0(4) . . . . ?
C20 C19 C16 C15 35.9(4) . . . . ?
C20 C19 C16 C17 -140.8(3) . . . . ?
C20 C19 C23 C22 -0.6(4) . . . . ?
C7 N1 C13 C18 -47.7(4) . . . . ?
C7 N1 C13 C14 134.4(3) . . . . ?
C7 N1 C1 C2 143.3(3) . . . . ?
C7 N1 C1 C6 -37.0(4) . . . . ?
C7 C12 C11 C10 0.7(4) . . . . ?
C7 C8 C9 C10 2.2(4) . . . . ?
C31 N3 C21 N2 177.9(2) . . . . ?
C31 N3 C21 C22 -3.4(4) . . . . ?
C31 C24 C25 C26 -134.7(3) . . . . ?
C31 C24 C25 C30 48.2(4) . . . . ?
C31 C32 C37 C36 177.6(2) . . . . ?
C31 C32 C33 C34 -178.4(3) . . . . ?
C16 C19 C20 N2 177.1(2) . . . . ?
C16 C19 C23 C22 -177.3(2) . . . . ?
C16 C15 C14 C13 2.1(4) . . . . ?
C13 N1 C7 C12 -33.4(4) . . . . ?
C13 N1 C7 C8 146.7(3) . . . . ?
C13 N1 C1 C2 -38.8(4) . . . . ?
C13 N1 C1 C6 141.0(3) . . . . ?
C13 C18 C17 C16 0.7(4) . . . . ?
C23 C19 C20 N2 0.2(4) . . . . ?
C23 C19 C16 C15 -147.5(3) . . . . ?
C23 C19 C16 C17 35.8(4) . . . . ?
C37 C32 C31 N3 -127.7(3) . . . . ?
C37 C32 C31 C24 50.1(3) . . . . ?
C37 C32 C33 C34 -0.1(4) . . . . ?
C37 C36 C35 C34 -1.0(4) . . . . ?
C18 C13 C14 C15 -5.1(4) . . . . ?
C26 C25 C30 C29 0.2(4) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C1 N1 C7 C12 144.5(3) . . . . ?
C1 N1 C7 C8 -35.5(4) . . . . ?
C1 N1 C13 C18 134.4(3) . . . . ?
C1 N1 C13 C14 -43.6(4) . . . . ?
C1 C2 C3 C4 1.3(4) . . . . ?
C1 C6 C5 C4 2.1(5) . . . . ?
C14 C15 C16 C19 -174.5(2) . . . . ?
C14 C15 C16 C17 2.3(4) . . . . ?
C14 C13 C18 C17 3.8(4) . . . . ?
C12 C7 C8 C9 -2.2(4) . . . . ?
C12 C11 C10 C9 -0.7(4) . . . . ?
C27 C28 C29 C30 -1.4(5) . . . . ?
C30 C25 C26 C27 -0.9(4) . . . . ?
C8 C7 C12 C11 0.8(4) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C33 C32 C31 N3 50.7(3) . . . . ?
C33 C32 C31 C24 -131.6(3) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C6 C1 C2 C3 -1.7(4) . . . . ?
C6 C5 C4 C3 -2.4(5) . . . . ?
C36 C35 C34 C33 0.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
