# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_20191231-1
_database_code_depnum_ccdc_archive 'CCDC 2055099'
loop_
_audit_author_name
_audit_author_address
qza
;guilin university
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-02
_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        ?
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1'
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                   10.9957(5)
_cell_length_b                   16.7406(7)
_cell_length_c                   11.2443(7)
_cell_angle_alpha                90
_cell_angle_beta                 107.548(5)
_cell_angle_gamma                90
_cell_volume                     1973.47(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2590
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.6840
_cell_measurement_theta_min      3.8660
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0879
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14529
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.145
_diffrn_reflns_theta_min         3.711
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0233
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00  60.00   1.00   10.00    --   18.63 -99.00  90.00   38
  2  ω    -85.00  10.00   1.00   10.00    --  -18.94 -77.00-180.00   95
  3  ω    -41.00  -1.00   1.00   10.00    --  -18.94 -57.00 -60.00   40
  4  ω    -46.00  51.00   1.00   10.00    --  -18.94  77.00 -60.00   97
  5  ω    -85.00   9.00   1.00   10.00    --  -18.94 -19.00   0.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0614821000
_diffrn_orient_matrix_UB_12      -0.0080856000
_diffrn_orient_matrix_UB_13      0.0414991000
_diffrn_orient_matrix_UB_21      -0.0088098000
_diffrn_orient_matrix_UB_22      -0.0412839000
_diffrn_orient_matrix_UB_23      -0.0140809000
_diffrn_orient_matrix_UB_31      0.0267382000
_diffrn_orient_matrix_UB_32      0.0049584000
_diffrn_orient_matrix_UB_33      -0.0496243000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2264
_reflns_number_total             4738
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4738
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.011
_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)+(0.0506P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1588
_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), C00E(H00E), C00F(H00F),
 C00G(H00G), C00H(H00H), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T)
;
_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 0.33002(16) 0.42303(11) 0.21073(18) 0.0471(5) Uani 1 1 d . . . . .
C002 C 0.1838(2) 0.32766(12) 0.2145(2) 0.0452(6) Uani 1 1 d . . . . .
C003 C 0.3671(2) 0.38806(13) 0.3293(2) 0.0448(6) Uani 1 1 d . . . . .
C004 C 0.5107(2) 0.49258(13) 0.1735(2) 0.0437(6) Uani 1 1 d . . . . .
C005 C 0.3842(2) 0.49270(13) 0.1740(2) 0.0444(6) Uani 1 1 d . . . . .
C006 C 0.21635(19) 0.38679(13) 0.1409(2) 0.0455(6) Uani 1 1 d . . . . .
C007 C 0.2787(2) 0.32949(12) 0.3344(2) 0.0450(6) Uani 1 1 d . . . . .
C008 C 0.8135(2) 0.46392(13) 0.2866(2) 0.0462(6) Uani 1 1 d . . . . .
C009 C 0.5829(2) 0.41792(13) 0.1971(2) 0.0490(6) Uani 1 1 d . . . . .
H009 H 0.533557 0.371789 0.180926 0.059 Uiso 1 1 calc R . . . .
C00A C 0.7094(2) 0.40545(14) 0.2384(2) 0.0483(6) Uani 1 1 d . . . . .
C00B C 0.1430(2) 0.40138(14) 0.0196(2) 0.0541(6) Uani 1 1 d . . . . .
H00B H 0.164884 0.441181 -0.027958 0.065 Uiso 1 1 calc R . . . .
C00C C 0.5583(2) 0.56303(14) 0.1391(2) 0.0534(6) Uani 1 1 d . . . . .
H00C H 0.642555 0.564586 0.138154 0.064 Uiso 1 1 calc R . . . .
C00D C 0.4713(2) 0.40553(14) 0.4313(2) 0.0549(6) Uani 1 1 d . . . . .
H00D H 0.529896 0.444638 0.427019 0.066 Uiso 1 1 calc R . . . .
C00E C 0.0752(2) 0.28182(14) 0.1639(3) 0.0574(7) Uani 1 1 d . . . . .
H00E H 0.052032 0.242451 0.211277 0.069 Uiso 1 1 calc R . . . .
C00F C 0.2943(2) 0.28792(13) 0.4452(2) 0.0543(7) Uani 1 1 d . . . . .
H00F H 0.235898 0.248888 0.450182 0.065 Uiso 1 1 calc R . . . .
C00G C 0.3096(2) 0.56038(14) 0.1400(2) 0.0556(7) Uani 1 1 d . . . . .
H00G H 0.225071 0.559368 0.140109 0.067 Uiso 1 1 calc R . . . .
C00H C 0.9266(2) 0.45539(14) 0.2567(2) 0.0553(7) Uani 1 1 d . . . . .
H00H H 0.936302 0.413126 0.206635 0.066 Uiso 1 1 calc R . . . .
N00I N 0.7838(2) 0.25899(14) 0.2334(2) 0.0845(8) Uani 1 1 d . . . . .
C00J C 0.4846(2) 0.63006(14) 0.1068(2) 0.0572(7) Uani 1 1 d . . . . .
H00J H 0.519179 0.676531 0.085109 0.069 Uiso 1 1 calc R . . . .
C00K C 0.7502(2) 0.32317(16) 0.2365(2) 0.0580(7) Uani 1 1 d . . . . .
C00L C 0.8036(2) 0.52656(14) 0.3637(2) 0.0557(7) Uani 1 1 d . . . . .
H00L H 0.729645 0.532340 0.386694 0.067 Uiso 1 1 calc R . . . .
C00M C 0.0359(2) 0.35452(15) -0.0284(3) 0.0597(7) Uani 1 1 d . . . . .
H00M H -0.014899 0.362624 -0.110144 0.072 Uiso 1 1 calc R . . . .
C00N C 0.3965(2) 0.30496(15) 0.5468(3) 0.0610(7) Uani 1 1 d . . . . .
H00N H 0.406911 0.277697 0.621310 0.073 Uiso 1 1 calc R . . . .
C00O C 0.3588(2) 0.62879(15) 0.1062(2) 0.0602(7) Uani 1 1 d . . . . .
H00O H 0.308053 0.674007 0.083084 0.072 Uiso 1 1 calc R . . . .
C00P C 0.9014(2) 0.58016(15) 0.4065(2) 0.0618(7) Uani 1 1 d . . . . .
H00P H 0.892866 0.622246 0.457396 0.074 Uiso 1 1 calc R . . . .
C00Q C 0.4848(2) 0.36272(15) 0.5395(2) 0.0619(7) Uani 1 1 d . . . . .
H00Q H 0.554528 0.372738 0.608953 0.074 Uiso 1 1 calc R . . . .
C00R C 0.0026(2) 0.29546(15) 0.0431(3) 0.0656(8) Uani 1 1 d . . . . .
H00R H -0.069952 0.264768 0.008446 0.079 Uiso 1 1 calc R . . . .
C00S C 1.0242(2) 0.50925(15) 0.3009(3) 0.0631(7) Uani 1 1 d . . . . .
H00S H 1.099472 0.502965 0.280377 0.076 Uiso 1 1 calc R . . . .
C00T C 1.0123(2) 0.57193(15) 0.3746(3) 0.0631(7) Uani 1 1 d . . . . .
H00T H 1.078240 0.608595 0.402763 0.076 Uiso 1 1 calc R . . . .


_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 C003 1.400(3) . ?
N001 C005 1.426(3) . ?
N001 C006 1.398(3) . ?
C002 C006 1.404(3) . ?
C002 C007 1.435(3) . ?
C002 C00E 1.389(3) . ?
C003 C007 1.394(3) . ?
C003 C00D 1.386(3) . ?
C004 C005 1.392(3) . ?
C004 C009 1.462(3) . ?
C004 C00C 1.392(3) . ?
C005 C00G 1.383(3) . ?
C006 C00B 1.381(3) . ?
C007 C00F 1.392(3) . ?
C008 C00A 1.479(3) . ?
C008 C00H 1.390(3) . ?
C008 C00L 1.385(3) . ?
C009 C00A 1.343(3) . ?
C00A C00K 1.451(3) . ?
C00B C00M 1.382(3) . ?
C00C C00J 1.368(3) . ?
C00D C00Q 1.381(3) . ?
C00E C00R 1.371(3) . ?
C00F C00N 1.369(3) . ?
C00G C00O 1.369(3) . ?
C00H C00S 1.375(3) . ?
N00I C00K 1.140(3) . ?
C00J C00O 1.381(3) . ?
C00L C00P 1.372(3) . ?
C00M C00R 1.391(3) . ?
C00N C00Q 1.390(3) . ?
C00P C00T 1.378(3) . ?
C00S C00T 1.367(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
C003 N001 C005 126.20(19) . . ?
C006 N001 C003 107.93(18) . . ?
C006 N001 C005 124.97(19) . . ?
C006 C002 C007 107.26(19) . . ?
C00E C002 C006 119.2(2) . . ?
C00E C002 C007 133.5(2) . . ?
C007 C003 N001 109.1(2) . . ?
C00D C003 N001 129.1(2) . . ?
C00D C003 C007 121.8(2) . . ?
C005 C004 C009 119.30(19) . . ?
C005 C004 C00C 117.4(2) . . ?
C00C C004 C009 123.08(19) . . ?
C004 C005 N001 120.33(19) . . ?
C00G C005 N001 118.99(19) . . ?
C00G C005 C004 120.7(2) . . ?
N001 C006 C002 108.6(2) . . ?
C00B C006 N001 129.4(2) . . ?
C00B C006 C002 122.0(2) . . ?
C003 C007 C002 107.17(19) . . ?
C00F C007 C002 133.6(2) . . ?
C00F C007 C003 119.2(2) . . ?
C00H C008 C00A 119.6(2) . . ?
C00L C008 C00A 122.13(19) . . ?
C00L C008 C00H 118.3(2) . . ?
C00A C009 C004 130.2(2) . . ?
C009 C00A C008 129.1(2) . . ?
C009 C00A C00K 115.8(2) . . ?
C00K C00A C008 115.17(19) . . ?
C00M C00B C006 117.4(2) . . ?
C00J C00C C004 121.8(2) . . ?
C00Q C00D C003 117.5(2) . . ?
C00R C00E C002 119.0(2) . . ?
C00N C00F C007 119.5(2) . . ?
C00O C00G C005 120.7(2) . . ?
C00S C00H C008 120.2(2) . . ?
C00C C00J C00O 120.0(2) . . ?
N00I C00K C00A 178.5(3) . . ?
C00P C00L C008 120.9(2) . . ?
C00B C00M C00R 121.3(3) . . ?
C00F C00N C00Q 120.5(2) . . ?
C00G C00O C00J 119.4(2) . . ?
C00L C00P C00T 120.3(2) . . ?
C00D C00Q C00N 121.5(3) . . ?
C00E C00R C00M 121.0(2) . . ?
C00T C00S C00H 121.0(2) . . ?
C00S C00T C00P 119.3(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.510
_oxdiff_exptl_absorpt_empirical_full_min 0.528
####################################################################### 
# 
# 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_0315wjt_0m
_database_code_depnum_ccdc_archive 'CCDC 2070567'
loop_
_audit_author_name
_audit_author_address
pqza
;guilin university
China
;
_audit_update_record             
;
2021-03-16 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2021-03-15
_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        ?
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_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                   9.5561(15)
_cell_length_b                   13.159(2)
_cell_length_c                   15.452(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.549(5)
_cell_angle_gamma                90
_cell_volume                     1934.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4698
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.824
_cell_measurement_theta_min      2.643
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1312 before and 0.0674 after correction. The Ratio of minimum to maximum transmission is 0.8394. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15250
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.037
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2514
_reflns_number_total             3366
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3366
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.0670
_refine_ls_R_factor_gt           0.0442
_refine_ls_restrained_S_all      0.995
_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)+(0.0447P)²+0.3633P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1135
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Others
 Fixed Sof: H26A(0.6) H26(0.4) C25(0.6) H25(0.6) C24(0.6) H24(0.6) C23(0.6)
 H23(0.6) C28(0.4) H28(0.4) C29(0.4) H29(0.4) C30(0.4) H30(0.4)
5.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C14(H14), C8(H8), C15(H15), C19(H19), C11(H11), C9(H9),
 C10(H10), C2(H2), C5(H5), C27(H27), C26(H26A), C26(H26), C25(H25), C24(H24),
 C23(H23), C3(H3), C4(H4), C28(H28), C29(H29), C30(H30)
;
_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
N1 N 0.80349(15) 0.27675(9) 0.63500(9) 0.0448(4) Uani 1 1 d . U . . .
N2 N 0.85742(19) 0.76740(12) 0.79837(11) 0.0658(5) Uani 1 1 d . U . . .
C18 C 0.85942(18) 0.43095(11) 0.71847(10) 0.0415(4) Uani 1 1 d . U . . .
H18 H 0.949558 0.432383 0.697398 0.050 Uiso 1 1 calc R . . . .
C13 C 0.76584(18) 0.35367(12) 0.69297(10) 0.0422(4) Uani 1 1 d . U . . .
C16 C 0.69127(18) 0.50399(12) 0.80854(11) 0.0421(4) Uani 1 1 d . U . . .
C17 C 0.82188(18) 0.50610(12) 0.77460(10) 0.0423(4) Uani 1 1 d . U . . .
H17 H 0.885692 0.559859 0.790284 0.051 Uiso 1 1 calc R . . . .
C14 C 0.63559(18) 0.35058(13) 0.72575(12) 0.0499(5) Uani 1 1 d . U . . .
H14 H 0.570491 0.298294 0.708028 0.060 Uiso 1 1 calc R . . . .
C8 C 0.83320(18) 0.01524(13) 0.57181(12) 0.0511(5) Uani 1 1 d . U . . .
H8 H 0.860029 -0.019990 0.522359 0.061 Uiso 1 1 calc R . . . .
C15 C 0.60099(18) 0.42345(12) 0.78398(12) 0.0494(5) Uani 1 1 d . U . . .
H15 H 0.513430 0.418792 0.808062 0.059 Uiso 1 1 calc R . . . .
C19 C 0.64481(18) 0.57652(12) 0.87177(11) 0.0453(4) Uani 1 1 d . U . . .
H19 H 0.575033 0.551241 0.905960 0.054 Uiso 1 1 calc R . . . .
C7 C 0.83609(17) 0.12154(12) 0.57451(11) 0.0437(4) Uani 1 1 d . U . . .
C12 C 0.79180(17) 0.17197(12) 0.64739(11) 0.0431(4) Uani 1 1 d . U . . .
C20 C 0.78302(19) 0.72296(12) 0.83832(12) 0.0465(4) Uani 1 1 d . U . . .
C11 C 0.74969(18) 0.11874(13) 0.71818(12) 0.0494(5) Uani 1 1 d . U . . .
H11 H 0.720599 0.153279 0.767373 0.059 Uiso 1 1 calc R . . . .
C1 C 0.85596(18) 0.29293(12) 0.55445(11) 0.0443(4) Uani 1 1 d . U . . .
C21 C 0.68454(17) 0.67299(12) 0.88945(10) 0.0418(4) Uani 1 1 d . U . . .
C9 C 0.79102(19) -0.03772(14) 0.64166(13) 0.0549(5) Uani 1 1 d . U . . .
H9 H 0.788699 -0.109874 0.640279 0.066 Uiso 1 1 calc R . . . .
C6 C 0.87726(18) 0.19833(13) 0.51547(11) 0.0450(4) Uani 1 1 d . U . . .
C10 C 0.75166(19) 0.01378(13) 0.71444(13) 0.0538(5) Uani 1 1 d . U . . .
H10 H 0.725572 -0.024222 0.762625 0.065 Uiso 1 1 calc R . . . .
C2 C 0.8790(2) 0.38336(14) 0.51196(11) 0.0522(5) Uani 1 1 d . U . . .
H2 H 0.862691 0.447144 0.537981 0.063 Uiso 1 1 calc R . . . .
C5 C 0.92527(19) 0.19501(15) 0.43334(12) 0.0533(5) Uani 1 1 d . U . . .
H5 H 0.940271 0.131608 0.406327 0.064 Uiso 1 1 calc R . . . .
C22 C 0.63119(18) 0.73580(13) 0.95935(11) 0.0479(4) Uani 1 1 d . U . . .
C27 C 0.5137(2) 0.71044(13) 0.99958(12) 0.0516(5) Uani 1 1 d . U . . .
H27 H 0.463922 0.650274 0.981931 0.062 Uiso 1 1 calc R . . . .
C26 C 0.4654(2) 0.76886(14) 1.06446(12) 0.0572(5) Uani 1 1 d . U . . .
H26A H 0.373282 0.759406 1.081351 0.069 Uiso 0.6 1 calc R . P A 2
H26 H 0.406207 0.740415 1.104125 0.069 Uiso 0.4 1 calc R . P B 1
C25 C 0.5505(6) 0.8387(3) 1.1029(3) 0.0606(12) Uani 0.6 1 d . U P C 2
H25 H 0.524052 0.874151 1.152307 0.073 Uiso 0.6 1 calc R . P C 2
C24 C 0.6761(4) 0.8596(3) 1.0712(3) 0.0721(11) Uani 0.6 1 d . U P C 2
H24 H 0.735046 0.911368 1.097470 0.086 Uiso 0.6 1 calc R . P C 2
C23 C 0.7180(4) 0.8059(3) 1.0012(2) 0.0560(9) Uani 0.6 1 d . U P C 2
H23 H 0.808138 0.818094 0.982138 0.067 Uiso 0.6 1 calc R . P C 2
C3 C 0.9264(2) 0.37743(15) 0.43051(12) 0.0600(5) Uani 1 1 d . U . . .
H3 H 0.942832 0.438409 0.400179 0.072 Uiso 1 1 calc R . . . .
C4 C 0.9508(2) 0.28456(15) 0.39164(13) 0.0615(5) Uani 1 1 d . U . . .
H4 H 0.985266 0.282954 0.336017 0.074 Uiso 1 1 calc R . . . .
C28 C 0.6637(7) 0.8473(5) 0.9611(5) 0.0755(19) Uani 0.4 1 d . U P C 1
H28 H 0.725405 0.874091 0.922155 0.091 Uiso 0.4 1 calc R . P C 1
C29 C 0.6053(8) 0.9117(5) 1.0185(5) 0.092(2) Uani 0.4 1 d . U P C 1
H29 H 0.632893 0.981044 1.021885 0.110 Uiso 0.4 1 calc R . P C 1
C30 C 0.5075(8) 0.8761(6) 1.0708(5) 0.069(2) Uani 0.4 1 d . U P C 1
H30 H 0.467745 0.920254 1.110518 0.083 Uiso 0.4 1 calc R . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C13 1.4208(19) . ?
N1 C12 1.398(2) . ?
N1 C1 1.402(2) . ?
N2 C20 1.146(2) . ?
C18 H18 0.9500 . ?
C18 C13 1.386(2) . ?
C18 C17 1.385(2) . ?
C13 C14 1.389(2) . ?
C16 C17 1.400(2) . ?
C16 C15 1.396(2) . ?
C16 C19 1.465(2) . ?
C17 H17 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.377(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.400(2) . ?
C8 C9 1.377(2) . ?
C15 H15 0.9500 . ?
C19 H19 0.9500 . ?
C19 C21 1.345(2) . ?
C7 C12 1.407(2) . ?
C7 C6 1.441(2) . ?
C12 C11 1.391(2) . ?
C20 C21 1.444(2) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(2) . ?
C1 C6 1.406(2) . ?
C1 C2 1.387(2) . ?
C21 C22 1.489(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(2) . ?
C6 C5 1.391(2) . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.380(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.376(3) . ?
C22 C27 1.376(2) . ?
C22 C23 1.362(4) . ?
C22 C28 1.499(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.378(2) . ?
C26 H26A 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.328(5) . ?
C26 C30 1.468(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.367(6) . ?
C24 H24 0.9500 . ?
C24 C23 1.383(5) . ?
C23 H23 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.391(3) . ?
C4 H4 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.384(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(10) . ?
C30 H30 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
C12 N1 C13 126.01(13) . . ?
C12 N1 C1 108.15(13) . . ?
C1 N1 C13 125.83(13) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C13 120.18(15) . . ?
C18 C13 N1 120.41(15) . . ?
C18 C13 C14 119.61(15) . . ?
C14 C13 N1 119.97(15) . . ?
C17 C16 C19 125.14(15) . . ?
C15 C16 C17 117.59(15) . . ?
C15 C16 C19 117.18(15) . . ?
C18 C17 C16 120.97(16) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.88(16) . . ?
C15 C14 H14 120.1 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C9 C8 C7 119.26(17) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 C16 121.69(16) . . ?
C14 C15 H15 119.2 . . ?
C16 C19 H19 114.6 . . ?
C21 C19 C16 130.71(16) . . ?
C21 C19 H19 114.6 . . ?
C8 C7 C12 119.24(16) . . ?
C8 C7 C6 133.45(16) . . ?
C12 C7 C6 107.31(14) . . ?
N1 C12 C7 108.74(14) . . ?
C11 C12 N1 129.60(15) . . ?
C11 C12 C7 121.62(15) . . ?
N2 C20 C21 176.33(18) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 C12 117.65(17) . . ?
C10 C11 H11 121.2 . . ?
N1 C1 C6 108.95(14) . . ?
C2 C1 N1 129.58(15) . . ?
C2 C1 C6 121.37(16) . . ?
C19 C21 C20 120.30(15) . . ?
C19 C21 C22 124.16(16) . . ?
C20 C21 C22 115.53(14) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.52(17) . . ?
C10 C9 H9 119.7 . . ?
C1 C6 C7 106.85(14) . . ?
C5 C6 C7 133.60(16) . . ?
C5 C6 C1 119.51(16) . . ?
C11 C10 C9 121.65(17) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C1 C2 H2 121.2 . . ?
C3 C2 C1 117.65(16) . . ?
C3 C2 H2 121.2 . . ?
C6 C5 H5 120.4 . . ?
C4 C5 C6 119.29(17) . . ?
C4 C5 H5 120.4 . . ?
C21 C22 C28 118.1(3) . . ?
C27 C22 C21 123.01(16) . . ?
C27 C22 C28 114.0(3) . . ?
C23 C22 C21 119.0(2) . . ?
C23 C22 C27 115.9(2) . . ?
C22 C27 H27 118.7 . . ?
C22 C27 C26 122.61(17) . . ?
C26 C27 H27 118.7 . . ?
C27 C26 H26A 120.7 . . ?
C27 C26 H26 120.8 . . ?
C27 C26 C30 118.4(4) . . ?
C25 C26 C27 118.5(3) . . ?
C25 C26 H26A 120.7 . . ?
C30 C26 H26 120.8 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 119.7 . . ?
C25 C24 C23 120.5(4) . . ?
C23 C24 H24 119.7 . . ?
C22 C23 C24 120.5(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.78(18) . . ?
C4 C3 H3 119.1 . . ?
C5 C4 C3 120.36(18) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C22 C28 H28 119.5 . . ?
C29 C28 C22 121.0(5) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.5(6) . . ?
C30 C29 H29 119.7 . . ?
C26 C30 H30 120.5 . . ?
C29 C30 C26 119.0(6) . . ?
C29 C30 H30 120.5 . . ?

_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_wyt92_0m
_database_code_depnum_ccdc_archive 'CCDC 2055103'
loop_
_audit_author_name
_audit_author_address
qzaB
;guilin university
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_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        ?
_chemical_formula_moiety         'C27 H18 N2'
_chemical_formula_sum            'C27 H18 N2'
_chemical_formula_weight         370.43
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8122(3)
_cell_length_b                   9.0769(3)
_cell_length_c                   14.8557(7)
_cell_angle_alpha                73.3230(10)
_cell_angle_beta                 89.014(2)
_cell_angle_gamma                73.7410(10)
_cell_volume                     966.47(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3080
_cell_measurement_temperature    180
_cell_measurement_theta_max      26.140
_cell_measurement_theta_min      2.445
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1394 before and 0.0564 after correction. The Ratio of minimum to maximum transmission is 0.9057. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11084
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.418
_diffrn_reflns_theta_min         2.444
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2690
_reflns_number_total             3935
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3935
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.016
_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)+(0.0418P)²+0.2036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0983
_refine_ls_wR_factor_ref         0.1172
_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:
 C11(H11), C17(H17), C12(H12), C1(H1), C9(H9), C14(H14), C13(H13), C5(H5),
 C3(H3), C20(H20), C2(H2), C26(H26), C4(H4), C23(H23), C18(H18), C19(H19),
 C24(H24), C25(H25)
;
_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 0.97830(18) 0.45512(17) 0.76824(10) 0.0324(3) Uani 1 1 d . . . . .
N002 N 0.4560(2) 0.8079(2) 0.45719(12) 0.0475(4) Uani 1 1 d . . . . .
C11 C 0.8994(2) 0.7445(2) 0.52868(12) 0.0338(4) Uani 1 1 d . . . . .
H11 H 0.809645 0.835056 0.491558 0.041 Uiso 1 1 calc R . . . .
C6 C 0.3861(2) 0.86941(19) 0.67783(12) 0.0305(4) Uani 1 1 d . . . . .
C10 C 0.8681(2) 0.6688(2) 0.62096(11) 0.0295(4) Uani 1 1 d . . . . .
C15 C 1.0033(2) 0.5353(2) 0.67344(11) 0.0301(4) Uani 1 1 d . . . . .
C16 C 0.8590(2) 0.3640(2) 0.79696(12) 0.0313(4) Uani 1 1 d . . . . .
C17 C 0.7288(2) 0.3427(2) 0.74355(13) 0.0362(4) Uani 1 1 d . . . . .
H17 H 0.706070 0.397528 0.678134 0.043 Uiso 1 1 calc R . . . .
C12 C 1.0584(2) 0.6899(2) 0.49063(12) 0.0353(4) Uani 1 1 d . . . . .
H12 H 1.077666 0.743821 0.428011 0.042 Uiso 1 1 calc R . . . .
C7 C 0.5388(2) 0.79935(19) 0.62703(11) 0.0295(4) Uani 1 1 d . . . . .
C27 C 1.0920(2) 0.4315(2) 0.84599(12) 0.0338(4) Uani 1 1 d . . . . .
C8 C 0.4959(2) 0.8046(2) 0.53207(13) 0.0333(4) Uani 1 1 d . . . . .
C1 C 0.2128(2) 0.8743(2) 0.65472(13) 0.0362(4) Uani 1 1 d . . . . .
H1 H 0.190622 0.835486 0.604409 0.043 Uiso 1 1 calc R . . . .
C9 C 0.7065(2) 0.7302(2) 0.66607(12) 0.0317(4) Uani 1 1 d . . . . .
H9 H 0.722353 0.719945 0.731079 0.038 Uiso 1 1 calc R . . . .
C14 C 1.1622(2) 0.4792(2) 0.63443(12) 0.0352(4) Uani 1 1 d . . . . .
H14 H 1.251909 0.387308 0.670406 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0424(2) 0.3274(2) 0.92529(12) 0.0353(4) Uani 1 1 d . . . . .
C21 C 0.8945(2) 0.2842(2) 0.89398(12) 0.0349(4) Uani 1 1 d . . . . .
C13 C 1.1898(2) 0.5575(2) 0.54299(13) 0.0365(4) Uani 1 1 d . . . . .
H13 H 1.298990 0.520086 0.516376 0.044 Uiso 1 1 calc R . . . .
C5 C 0.4152(2) 0.9316(2) 0.74995(13) 0.0379(4) Uani 1 1 d . . . . .
H5 H 0.532446 0.932063 0.765498 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1026(3) 0.9933(2) 0.77652(14) 0.0423(5) Uani 1 1 d . . . . .
H3 H 0.006209 1.033746 0.810925 0.051 Uiso 1 1 calc R . . . .
C20 C 0.7943(3) 0.1817(2) 0.93822(14) 0.0440(5) Uani 1 1 d . . . . .
H20 H 0.814857 0.127950 1.003832 0.053 Uiso 1 1 calc R . . . .
C2 C 0.0720(2) 0.9349(2) 0.70404(14) 0.0408(5) Uani 1 1 d . . . . .
H2 H -0.045778 0.936332 0.688000 0.049 Uiso 1 1 calc R . . . .
C26 C 1.2284(2) 0.4993(2) 0.85090(13) 0.0427(5) Uani 1 1 d . . . . .
H26 H 1.259062 0.570280 0.796706 0.051 Uiso 1 1 calc R . . . .
C4 C 0.2741(3) 0.9927(2) 0.79896(14) 0.0433(5) Uani 1 1 d . . . . .
H4 H 0.295033 1.034440 0.848185 0.052 Uiso 1 1 calc R . . . .
C23 C 1.1349(3) 0.2910(2) 1.01205(13) 0.0468(5) Uani 1 1 d . . . . .
H23 H 1.103843 0.221750 1.066867 0.056 Uiso 1 1 calc R . . . .
C18 C 0.6332(2) 0.2384(2) 0.78915(14) 0.0438(5) Uani 1 1 d . . . . .
H18 H 0.544328 0.220341 0.754238 0.053 Uiso 1 1 calc R . . . .
C19 C 0.6654(3) 0.1594(2) 0.88561(14) 0.0479(5) Uani 1 1 d . . . . .
H19 H 0.597384 0.089312 0.915364 0.057 Uiso 1 1 calc R . . . .
C24 C 1.2719(3) 0.3570(3) 1.01712(14) 0.0549(6) Uani 1 1 d . . . . .
H24 H 1.336281 0.331974 1.075839 0.066 Uiso 1 1 calc R . . . .
C25 C 1.3175(3) 0.4600(3) 0.93715(14) 0.0528(6) Uani 1 1 d . . . . .
H25 H 1.412461 0.504052 0.942548 0.063 Uiso 1 1 calc R . . . .


_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 C15 1.426(2) . ?
N001 C16 1.397(2) . ?
N001 C27 1.398(2) . ?
N002 C8 1.150(2) . ?
C11 C10 1.398(2) . ?
C11 C12 1.378(2) . ?
C6 C7 1.488(2) . ?
C6 C1 1.388(2) . ?
C6 C5 1.395(2) . ?
C10 C15 1.400(2) . ?
C10 C9 1.464(2) . ?
C15 C14 1.388(2) . ?
C16 C17 1.388(2) . ?
C16 C21 1.407(2) . ?
C17 C18 1.387(2) . ?
C12 C13 1.379(2) . ?
C7 C8 1.440(3) . ?
C7 C9 1.343(2) . ?
C27 C22 1.407(2) . ?
C27 C26 1.384(3) . ?
C1 C2 1.384(2) . ?
C14 C13 1.385(2) . ?
C22 C21 1.443(3) . ?
C22 C23 1.395(3) . ?
C21 C20 1.396(2) . ?
C5 C4 1.383(2) . ?
C3 C2 1.380(3) . ?
C3 C4 1.385(3) . ?
C20 C19 1.378(3) . ?
C26 C25 1.372(3) . ?
C23 C24 1.377(3) . ?
C18 C19 1.397(3) . ?
C24 C25 1.395(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
C16 N001 C15 126.08(14) . . ?
C16 N001 C27 108.49(14) . . ?
C27 N001 C15 124.52(14) . . ?
C12 C11 C10 121.12(16) . . ?
C1 C6 C7 121.00(16) . . ?
C1 C6 C5 118.69(15) . . ?
C5 C6 C7 120.31(15) . . ?
C11 C10 C15 117.82(15) . . ?
C11 C10 C9 122.64(15) . . ?
C15 C10 C9 119.39(14) . . ?
C10 C15 N001 119.89(14) . . ?
C14 C15 N001 119.20(15) . . ?
C14 C15 C10 120.91(15) . . ?
N001 C16 C21 108.64(15) . . ?
C17 C16 N001 129.19(16) . . ?
C17 C16 C21 122.11(16) . . ?
C16 C17 C18 117.58(17) . . ?
C11 C12 C13 120.36(16) . . ?
C8 C7 C6 115.81(15) . . ?
C9 C7 C6 123.59(16) . . ?
C9 C7 C8 120.57(15) . . ?
N001 C27 C22 108.75(15) . . ?
C26 C27 N001 128.67(16) . . ?
C26 C27 C22 122.53(17) . . ?
N002 C8 C7 177.58(18) . . ?
C2 C1 C6 120.85(18) . . ?
C7 C9 C10 128.12(16) . . ?
C15 C14 C13 119.90(16) . . ?
C27 C22 C21 106.92(15) . . ?
C23 C22 C27 118.60(17) . . ?
C23 C22 C21 134.46(17) . . ?
C16 C21 C22 107.17(15) . . ?
C20 C21 C16 119.00(18) . . ?
C20 C21 C22 133.77(17) . . ?
C12 C13 C14 119.87(16) . . ?
C4 C5 C6 120.36(17) . . ?
C2 C3 C4 119.81(17) . . ?
C19 C20 C21 119.23(18) . . ?
C3 C2 C1 120.02(18) . . ?
C25 C26 C27 117.35(18) . . ?
C5 C4 C3 120.24(18) . . ?
C24 C23 C22 119.09(18) . . ?
C17 C18 C19 121.08(19) . . ?
C20 C19 C18 120.99(17) . . ?
C23 C24 C25 120.87(19) . . ?
C26 C25 C24 121.5(2) . . ?

_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_zz
_database_code_depnum_ccdc_archive 'CCDC 2055106'
loop_
_audit_author_name
_audit_author_address
qzac
;guilin university
China
;
_audit_update_record             
;
2021-01-11 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_audit_creation_date             2020-09-04
_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        ?
_chemical_formula_moiety         'C35 H25 N3'
_chemical_formula_sum            'C35 H25 N3'
_chemical_formula_weight         487.58
_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                   11.6046(10)
_cell_length_b                   27.193(2)
_cell_length_c                   8.0552(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.021(3)
_cell_angle_gamma                90
_cell_volume                     2541.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1973
_cell_measurement_temperature    150
_cell_measurement_theta_max      23.941
_cell_measurement_theta_min      2.638
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.991
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1369 before and 0.0679 after correction. The Ratio of minimum to maximum transmission is 0.9320. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_unetI/netI     0.1034
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21001
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.786
_diffrn_reflns_theta_min         1.908
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2663
_reflns_number_total             4828
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 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 (Sheldrick, 2015)'
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1453
_refine_ls_R_factor_gt           0.0653
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0582P)²+0.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1225
_refine_ls_wR_factor_ref         0.1608
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Ternary CH refined with riding coordinates:
 C20(H20), C21(H21), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C24(H24), C15(H15), C17(H17), C36(H36), C2(H2), C16(H16), C25(H25),
 C11(H11), C32(H32), C8(H8), C10(H10), C34(H34), C28(H28), C33(H33), C35(H35),
 C3(H3), C9(H9), C26(H26), C5(H5), C4(H4), C27(H27)
;
_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
N2 N 0.6421(2) 0.62479(8) 0.8663(3) 0.0260(6) Uani 1 1 d . . . . .
N3 N 1.0470(2) 0.61132(10) 0.9479(3) 0.0430(7) Uani 1 1 d . . . . .
C19 C 0.7815(2) 0.56398(10) 0.7607(3) 0.0238(7) Uani 1 1 d . . . . .
N1 N 0.8807(3) 0.50527(11) 0.3556(4) 0.0484(8) Uani 1 1 d . . . . .
C12 C 0.6860(2) 0.66156(10) 0.9734(4) 0.0259(7) Uani 1 1 d . . . . .
C23 C 0.6646(2) 0.59141(10) 0.4185(3) 0.0259(7) Uani 1 1 d . . . . .
C14 C 0.6900(2) 0.57601(10) 0.8627(4) 0.0247(7) Uani 1 1 d . . . . .
C31 C 1.0214(3) 0.63977(10) 0.5357(4) 0.0275(7) Uani 1 1 d . . . . .
C1 C 0.5248(3) 0.63505(10) 0.8395(4) 0.0277(7) Uani 1 1 d . . . . .
C20 C 0.8323(2) 0.59997(10) 0.6367(3) 0.0243(7) Uani 1 1 d . . . . .
H20 H 0.804492 0.633646 0.665750 0.029 Uiso 1 1 calc R . . . .
C21 C 0.7940(2) 0.58922(10) 0.4527(4) 0.0272(7) Uani 1 1 d . . . . .
H21 H 0.829421 0.615458 0.383169 0.033 Uiso 1 1 calc R . . . .
C7 C 0.6007(3) 0.69701(10) 0.9998(4) 0.0295(7) Uani 1 1 d . . . . .
C29 C 0.9665(2) 0.60083(10) 0.6441(4) 0.0272(7) Uani 1 1 d . . . . .
H29 H 0.993707 0.568113 0.603898 0.033 Uiso 1 1 calc R . . . .
C6 C 0.4965(3) 0.67999(10) 0.9157(4) 0.0298(7) Uani 1 1 d . . . . .
C18 C 0.8283(3) 0.51656(10) 0.7775(4) 0.0295(7) Uani 1 1 d . . . . .
H18 H 0.891707 0.507450 0.711221 0.035 Uiso 1 1 calc R . . . .
C22 C 0.8422(3) 0.54220(12) 0.3961(4) 0.0318(8) Uani 1 1 d . . . . .
C24 C 0.5991(3) 0.54931(11) 0.3965(4) 0.0323(8) Uani 1 1 d . . . . .
H24 H 0.633490 0.517909 0.412267 0.039 Uiso 1 1 calc R . . . .
C30 C 1.0096(3) 0.60657(11) 0.8169(4) 0.0311(8) Uani 1 1 d . . . . .
C15 C 0.6449(3) 0.54201(11) 0.9710(4) 0.0320(8) Uani 1 1 d . . . . .
H15 H 0.581143 0.550746 1.037266 0.038 Uiso 1 1 calc R . . . .
C17 C 0.7844(3) 0.48285(11) 0.8879(4) 0.0320(8) Uani 1 1 d . . . . .
H17 H 0.818037 0.451115 0.897798 0.038 Uiso 1 1 calc R . . . .
C36 C 1.0100(3) 0.68933(11) 0.5711(4) 0.0338(8) Uani 1 1 d . . . . .
H36 H 0.965170 0.699435 0.662574 0.041 Uiso 1 1 calc R . . . .
C2 C 0.4433(3) 0.60709(11) 0.7541(4) 0.0337(8) Uani 1 1 d . . . . .
H2 H 0.463147 0.576760 0.703531 0.040 Uiso 1 1 calc R . . . .
C16 C 0.6916(3) 0.49534(11) 0.9839(4) 0.0358(8) Uani 1 1 d . . . . .
H16 H 0.659996 0.472053 1.058280 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6132(3) 0.63686(11) 0.3986(4) 0.0343(8) Uani 1 1 d . . . . .
H25 H 0.657214 0.665974 0.415034 0.041 Uiso 1 1 calc R . . . .
C11 C 0.7946(3) 0.66421(11) 1.0473(4) 0.0316(8) Uani 1 1 d . . . . .
H11 H 0.850773 0.639396 1.030300 0.038 Uiso 1 1 calc R . . . .
C32 C 1.0858(3) 0.62560(11) 0.3998(4) 0.0333(8) Uani 1 1 d . . . . .
H32 H 1.092846 0.591719 0.373028 0.040 Uiso 1 1 calc R . . . .
C8 C 0.6267(3) 0.73738(11) 1.1003(4) 0.0374(8) Uani 1 1 d . . . . .
H8 H 0.570547 0.762121 1.118654 0.045 Uiso 1 1 calc R . . . .
C10 C 0.8175(3) 0.70454(11) 1.1468(4) 0.0370(8) Uani 1 1 d . . . . .
H10 H 0.891241 0.707556 1.198843 0.044 Uiso 1 1 calc R . . . .
C34 C 1.1297(3) 0.70992(12) 0.3412(4) 0.0382(9) Uani 1 1 d . . . . .
H34 H 1.168147 0.733814 0.276345 0.046 Uiso 1 1 calc R . . . .
C28 C 0.4837(3) 0.55278(12) 0.3516(4) 0.0374(8) Uani 1 1 d . . . . .
H28 H 0.439387 0.523739 0.335381 0.045 Uiso 1 1 calc R . . . .
C33 C 1.1396(3) 0.66054(12) 0.3034(4) 0.0381(8) Uani 1 1 d . . . . .
H33 H 1.183442 0.650567 0.210825 0.046 Uiso 1 1 calc R . . . .
C35 C 1.0638(3) 0.72440(12) 0.4738(4) 0.0384(9) Uani 1 1 d . . . . .
H35 H 1.055303 0.758357 0.498374 0.046 Uiso 1 1 calc R . . . .
C3 C 0.3317(3) 0.62518(12) 0.7455(4) 0.0421(9) Uani 1 1 d . . . . .
H3 H 0.273703 0.606791 0.688537 0.051 Uiso 1 1 calc R . . . .
C9 C 0.7351(3) 0.74095(11) 1.1729(4) 0.0405(9) Uani 1 1 d . . . . .
H9 H 0.753703 0.768423 1.241145 0.049 Uiso 1 1 calc R . . . .
C26 C 0.4971(3) 0.63999(12) 0.3545(4) 0.0425(9) Uani 1 1 d . . . . .
H26 H 0.461767 0.671277 0.340806 0.051 Uiso 1 1 calc R . . . .
C5 C 0.3845(3) 0.69745(12) 0.9033(4) 0.0422(9) Uani 1 1 d . . . . .
H5 H 0.364273 0.727969 0.952152 0.051 Uiso 1 1 calc R . . . .
C4 C 0.3030(3) 0.66978(13) 0.8188(5) 0.0477(10) Uani 1 1 d . . . . .
H4 H 0.225908 0.681364 0.810403 0.057 Uiso 1 1 calc R . . . .
C27 C 0.4331(3) 0.59780(13) 0.3306(4) 0.0443(9) Uani 1 1 d . . . . .
H27 H 0.353927 0.600011 0.299524 0.053 Uiso 1 1 calc R . . . .


_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
N2 C12 1.410(3) . ?
N2 C14 1.439(3) . ?
N2 C1 1.403(4) . ?
N3 C30 1.141(4) . ?
C19 C14 1.393(4) . ?
C19 C20 1.525(4) . ?
C19 C18 1.405(4) . ?
N1 C22 1.149(4) . ?
C12 C7 1.400(4) . ?
C12 C11 1.386(4) . ?
C23 C21 1.523(4) . ?
C23 C24 1.384(4) . ?
C23 C25 1.380(4) . ?
C14 C15 1.381(4) . ?
C31 C29 1.520(4) . ?
C31 C36 1.384(4) . ?
C31 C32 1.391(4) . ?
C1 C6 1.409(4) . ?
C1 C2 1.387(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.568(4) . ?
C20 C29 1.557(4) . ?
C21 H21 1.0000 . ?
C21 C22 1.471(4) . ?
C7 C6 1.452(4) . ?
C7 C8 1.394(4) . ?
C29 H29 1.0000 . ?
C29 C30 1.478(4) . ?
C6 C5 1.385(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.381(4) . ?
C24 H24 0.9500 . ?
C24 C28 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.379(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(4) . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.390(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(5) . ?
C10 H10 0.9500 . ?
C10 C9 1.395(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.382(4) . ?
C34 C35 1.381(5) . ?
C28 H28 0.9500 . ?
C28 C27 1.367(4) . ?
C33 H33 0.9500 . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.392(5) . ?
C9 H9 0.9500 . ?
C26 H26 0.9500 . ?
C26 C27 1.378(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.379(4) . ?
C4 H4 0.9500 . ?
C27 H27 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
C12 N2 C14 122.1(2) . . ?
C1 N2 C12 107.0(2) . . ?
C1 N2 C14 123.7(2) . . ?
C14 C19 C20 122.9(2) . . ?
C14 C19 C18 117.2(3) . . ?
C18 C19 C20 119.9(3) . . ?
C7 C12 N2 109.5(2) . . ?
C11 C12 N2 128.0(3) . . ?
C11 C12 C7 122.6(3) . . ?
C24 C23 C21 121.9(3) . . ?
C25 C23 C21 118.6(3) . . ?
C25 C23 C24 119.4(3) . . ?
C19 C14 N2 121.8(3) . . ?
C15 C14 N2 117.0(3) . . ?
C15 C14 C19 121.1(3) . . ?
C36 C31 C29 121.2(3) . . ?
C36 C31 C32 119.1(3) . . ?
C32 C31 C29 119.7(3) . . ?
N2 C1 C6 109.8(2) . . ?
C2 C1 N2 128.2(3) . . ?
C2 C1 C6 122.0(3) . . ?
C19 C20 H20 107.7 . . ?
C19 C20 C21 113.1(2) . . ?
C19 C20 C29 112.5(2) . . ?
C21 C20 H20 107.7 . . ?
C29 C20 H20 107.7 . . ?
C29 C20 C21 107.8(2) . . ?
C23 C21 C20 115.2(2) . . ?
C23 C21 H21 106.5 . . ?
C20 C21 H21 106.5 . . ?
C22 C21 C23 110.9(2) . . ?
C22 C21 C20 110.6(2) . . ?
C22 C21 H21 106.5 . . ?
C12 C7 C6 107.1(2) . . ?
C8 C7 C12 119.0(3) . . ?
C8 C7 C6 133.8(3) . . ?
C31 C29 C20 114.7(2) . . ?
C31 C29 H29 107.2 . . ?
C20 C29 H29 107.2 . . ?
C30 C29 C31 109.2(2) . . ?
C30 C29 C20 111.0(3) . . ?
C30 C29 H29 107.2 . . ?
C1 C6 C7 106.3(3) . . ?
C5 C6 C1 119.5(3) . . ?
C5 C6 C7 134.2(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.2 . . ?
N1 C22 C21 178.4(3) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C28 120.2(3) . . ?
C28 C24 H24 119.9 . . ?
N3 C30 C29 177.3(3) . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C18 C17 H17 120.1 . . ?
C16 C17 C18 119.9(3) . . ?
C16 C17 H17 120.1 . . ?
C31 C36 H36 119.8 . . ?
C31 C36 C35 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
C1 C2 H2 121.3 . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2 121.3 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.2 . . ?
C23 C25 H25 120.0 . . ?
C23 C25 C26 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C12 C11 H11 121.5 . . ?
C10 C11 C12 117.0(3) . . ?
C10 C11 H11 121.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C11 C10 H10 119.1 . . ?
C11 C10 C9 121.7(3) . . ?
C9 C10 H10 119.1 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.8(3) . . ?
C24 C28 H28 119.8 . . ?
C27 C28 C24 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 120.0 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.2(3) . . ?
C4 C3 H3 119.4 . . ?
C8 C9 C10 120.5(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C6 C5 H5 120.6 . . ?
C4 C5 C6 118.9(3) . . ?
C4 C5 H5 120.6 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
C28 C27 C26 120.0(3) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
