# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_26_tpa
_database_code_depnum_ccdc_archive 'CCDC 1976102'
loop_
_audit_author_name
_audit_author_address
Wu
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-11-16
_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         'C40 H30 N4'
_chemical_formula_sum            'C40 H30 N4'
_chemical_formula_weight         566.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.83113(13)
_cell_length_b                   17.04215(19)
_cell_length_c                   16.50807(19)
_cell_angle_alpha                90
_cell_angle_beta                 105.5618(13)
_cell_angle_gamma                90
_cell_volume                     2935.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10430
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.1890
_cell_measurement_theta_min      5.0020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16056
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.802
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -63.00   0.50    0.50    --    0.00 -57.00-150.00   50
  2  ω    -78.00  11.00   0.50    0.50    --    0.00 -38.00 -90.00  178
  3  ω    -54.00  -5.00   0.50    0.50    --    0.00 -57.00-150.00   98
  4  ω     54.00  93.00   0.50    0.50    --    5.00  38.00 -30.00   78
  5  ω    -94.00 -65.00   0.50    0.50    --  -98.80  72.00   0.00   58
  6  ω   -108.00  -9.00   0.50    0.50    --  -98.80  72.00-180.00  198
  7  ω    -89.00 -17.00   0.50    0.50    --  -98.80  19.00 -60.00  144
  8  ω    -43.00 -13.00   0.50    0.50    --  -98.80  72.00 -90.00   60
  9  ω   -110.00 -84.00   0.50    0.50    --  -98.80  72.00 -90.00   52
 10  ω   -185.00 -85.00   0.50    0.50    --  -98.80 -72.00-180.00  200
 11  ω   -103.00  -9.00   0.50    0.50    --  -98.80  72.00 -30.00  188
 12  ω   -188.00 -90.00   0.50    0.50    --  -98.80 -19.00-120.00  196
 13  ω   -106.00 -81.00   0.50    0.50    --  -98.80  72.00  30.00   50
 14  ω    -39.00 -14.00   0.50    0.50    --  -98.80  72.00  30.00   50
 15  ω   -103.00 -34.00   0.50    0.50    --  -98.80  72.00 -60.00  138
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0734262000
_diffrn_orient_matrix_UB_12      -0.0218205000
_diffrn_orient_matrix_UB_13      0.0906695000
_diffrn_orient_matrix_UB_21      -0.0343877000
_diffrn_orient_matrix_UB_22      -0.0870088000
_diffrn_orient_matrix_UB_23      -0.0190864000
_diffrn_orient_matrix_UB_31      0.1233983000
_diffrn_orient_matrix_UB_32      -0.0112408000
_diffrn_orient_matrix_UB_33      -0.0282073000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4739
_reflns_number_total             5207
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.44a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.44a (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         0.144
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5207
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.058
_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)+(0.0431P)²+0.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0916
_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:
 C00B(H00B), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I), C00J(H00J),
 C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018)
;
_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 0.42875(9) 0.36142(5) 0.51335(6) 0.0244(2) Uani 1 1 d . . . . .
N002 N 0.44700(9) 0.02028(5) 0.34444(6) 0.0277(2) Uani 1 1 d . . . . .
N003 N 0.06118(10) 0.66409(6) 0.47676(6) 0.0329(2) Uani 1 1 d . . . . .
N004 N 0.62189(10) 0.36717(6) 0.66446(6) 0.0346(2) Uani 1 1 d . . . . .
C005 C 0.44186(10) 0.42418(6) 0.56430(7) 0.0242(2) Uani 1 1 d . . . . .
C006 C 0.49975(10) 0.23323(6) 0.48100(7) 0.0246(2) Uani 1 1 d . . . . .
C007 C 0.34621(10) 0.48797(6) 0.53965(7) 0.0243(2) Uani 1 1 d . . . . .
C008 C 0.46620(10) 0.09212(6) 0.38792(7) 0.0247(2) Uani 1 1 d . . . . .
C009 C -0.02460(11) 0.67125(6) 0.39443(7) 0.0273(2) Uani 1 1 d . . . . .
C00A C 0.51270(10) 0.30228(6) 0.53684(7) 0.0243(2) Uani 1 1 d . . . . .
C00B C 0.38228(10) 0.21479(6) 0.42410(7) 0.0251(2) Uani 1 1 d . . . . .
H00B H 0.313779 0.249288 0.417594 0.030 Uiso 1 1 calc R . . . .
C00C C 0.32848(11) -0.02080(6) 0.32707(7) 0.0255(2) Uani 1 1 d . . . . .
C00D C 0.15592(11) 0.60580(7) 0.49655(7) 0.0270(2) Uani 1 1 d . . . . .
C00E C -0.06621(11) 0.70437(7) 0.24853(7) 0.0291(3) Uani 1 1 d . . . . .
H00E H -0.036224 0.718583 0.202821 0.035 Uiso 1 1 calc R . . . .
C00F C 0.60216(11) 0.18163(7) 0.48585(7) 0.0266(2) Uani 1 1 d . . . . .
H00F H 0.682825 0.194285 0.520135 0.032 Uiso 1 1 calc R . . . .
C00G C 0.55764(11) -0.02477(6) 0.34006(7) 0.0262(2) Uani 1 1 d . . . . .
C00H C 0.35569(11) 0.55747(7) 0.58570(7) 0.0286(3) Uani 1 1 d . . . . .
H00H H 0.426373 0.565080 0.631549 0.034 Uiso 1 1 calc R . . . .
C00I C 0.60594(11) 0.30512(7) 0.61376(7) 0.0296(3) Uani 1 1 d . . . . .
H00I H 0.659120 0.261880 0.630280 0.035 Uiso 1 1 calc R . . . .
C00J C 0.58585(10) 0.11230(6) 0.44076(7) 0.0264(2) Uani 1 1 d . . . . .
H00J H 0.655200 0.078757 0.445648 0.032 Uiso 1 1 calc R . . . .
C00K C 0.24300(11) -0.01245(7) 0.37628(7) 0.0292(3) Uani 1 1 d . . . . .
H00K H 0.261320 0.022061 0.421584 0.035 Uiso 1 1 calc R . . . .
C00L C 0.36586(10) 0.14658(6) 0.37745(7) 0.0258(2) Uani 1 1 d . . . . .
H00L H 0.287643 0.136568 0.338722 0.031 Uiso 1 1 calc R . . . .
C00M C 0.02004(11) 0.69073(7) 0.32581(7) 0.0292(3) Uani 1 1 d . . . . .
H00M H 0.107656 0.694615 0.331681 0.035 Uiso 1 1 calc R . . . .
C00N C 0.26322(11) 0.61515(7) 0.56514(7) 0.0297(3) Uani 1 1 d . . . . .
H00N H 0.272372 0.660698 0.597232 0.036 Uiso 1 1 calc R . . . .
C00O C 0.24026(12) 0.48015(7) 0.47003(7) 0.0308(3) Uani 1 1 d . . . . .
H00O H 0.232294 0.435156 0.437158 0.037 Uiso 1 1 calc R . . . .
C00P C -0.19661(12) 0.69706(7) 0.23863(7) 0.0308(3) Uani 1 1 d . . . . .
H00P H -0.254199 0.706360 0.186578 0.037 Uiso 1 1 calc R . . . .
C00Q C 0.54089(11) 0.42665(7) 0.63877(8) 0.0319(3) Uani 1 1 d . . . . .
H00Q H 0.550639 0.471657 0.671744 0.038 Uiso 1 1 calc R . . . .
C00R C 0.14689(12) 0.53744(7) 0.44863(7) 0.0326(3) Uani 1 1 d . . . . .
H00R H 0.077381 0.530413 0.401877 0.039 Uiso 1 1 calc R . . . .
C00S C 0.29911(12) -0.07333(7) 0.26004(8) 0.0323(3) Uani 1 1 d . . . . .
H00S H 0.354930 -0.078835 0.226319 0.039 Uiso 1 1 calc R . . . .
C00T C -0.15537(12) 0.66324(7) 0.38452(8) 0.0321(3) Uani 1 1 d . . . . .
H00T H -0.185606 0.649407 0.430232 0.039 Uiso 1 1 calc R . . . .
C00U C 0.62889(12) -0.00262(7) 0.28579(8) 0.0326(3) Uani 1 1 d . . . . .
H00U H 0.605052 0.040910 0.251145 0.039 Uiso 1 1 calc R . . . .
C00V C 0.59274(12) -0.09006(7) 0.39113(8) 0.0324(3) Uani 1 1 d . . . . .
H00V H 0.544775 -0.104662 0.427716 0.039 Uiso 1 1 calc R . . . .
C00W C 0.03417(11) 0.71328(7) 0.53965(7) 0.0308(3) Uani 1 1 d . . . . .
C00X C 0.10276(12) -0.10864(7) 0.29152(9) 0.0369(3) Uani 1 1 d . . . . .
H00X H 0.027643 -0.137969 0.279918 0.044 Uiso 1 1 calc R . . . .
C00Y C 0.13047(12) -0.05578(7) 0.35750(8) 0.0338(3) Uani 1 1 d . . . . .
H00Y H 0.072800 -0.049178 0.389756 0.041 Uiso 1 1 calc R . . . .
C00Z C 0.69913(12) -0.13350(8) 0.38769(9) 0.0387(3) Uani 1 1 d . . . . .
H00Z H 0.722280 -0.177514 0.421686 0.046 Uiso 1 1 calc R . . . .
C010 C 0.73666(13) -0.04615(8) 0.28356(9) 0.0403(3) Uani 1 1 d . . . . .
H010 H 0.785982 -0.031113 0.247964 0.048 Uiso 1 1 calc R . . . .
C011 C -0.24063(11) 0.67578(8) 0.30683(8) 0.0347(3) Uani 1 1 d . . . . .
H011 H -0.328117 0.669900 0.300333 0.042 Uiso 1 1 calc R . . . .
C012 C 0.01989(12) 0.68295(8) 0.61471(8) 0.0385(3) Uani 1 1 d . . . . .
H012 H 0.032731 0.629751 0.626573 0.046 Uiso 1 1 calc R . . . .
C013 C 0.18794(12) -0.11740(7) 0.24300(8) 0.0377(3) Uani 1 1 d . . . . .
H013 H 0.170389 -0.153075 0.198747 0.045 Uiso 1 1 calc R . . . .
C014 C 0.77069(12) -0.11164(8) 0.33404(9) 0.0407(3) Uani 1 1 d . . . . .
H014 H 0.842072 -0.140971 0.331719 0.049 Uiso 1 1 calc R . . . .
C015 C 0.01631(13) 0.79282(8) 0.52361(8) 0.0425(3) Uani 1 1 d . . . . .
H015 H 0.027432 0.813643 0.473971 0.051 Uiso 1 1 calc R . . . .
C016 C -0.01369(13) 0.73269(11) 0.67184(9) 0.0501(4) Uani 1 1 d . . . . .
H016 H -0.022946 0.712596 0.722255 0.060 Uiso 1 1 calc R . . . .
C017 C -0.03352(13) 0.81166(11) 0.65472(10) 0.0554(5) Uani 1 1 d . . . . .
H017 H -0.057289 0.844451 0.692993 0.067 Uiso 1 1 calc R . . . .
C018 C -0.01797(15) 0.84145(10) 0.58104(10) 0.0564(4) Uani 1 1 d . . . . .
H018 H -0.030550 0.894723 0.569545 0.068 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 C005 1.3446(14) . ?
N001 C00A 1.3430(14) . ?
N002 C008 1.4062(14) . ?
N002 C00C 1.4221(14) . ?
N002 C00G 1.4413(14) . ?
N003 C009 1.4309(14) . ?
N003 C00D 1.4024(14) . ?
N003 C00W 1.4244(15) . ?
N004 C00I 1.3309(15) . ?
N004 C00Q 1.3332(15) . ?
C005 C007 1.4814(15) . ?
C005 C00Q 1.3986(16) . ?
C006 C00A 1.4781(15) . ?
C006 C00B 1.3995(15) . ?
C006 C00F 1.4009(15) . ?
C007 C00H 1.3961(16) . ?
C007 C00O 1.3956(16) . ?
C008 C00J 1.3972(16) . ?
C008 C00L 1.4042(15) . ?
C009 C00M 1.3861(17) . ?
C009 C00T 1.3883(17) . ?
C00A C00I 1.3952(16) . ?
C00B C00L 1.3793(16) . ?
C00C C00K 1.3933(16) . ?
C00C C00S 1.3921(16) . ?
C00D C00N 1.3972(16) . ?
C00D C00R 1.3968(16) . ?
C00E C00M 1.3838(16) . ?
C00E C00P 1.3832(17) . ?
C00F C00J 1.3823(16) . ?
C00G C00U 1.3825(16) . ?
C00G C00V 1.3861(16) . ?
C00H C00N 1.3793(16) . ?
C00K C00Y 1.3870(17) . ?
C00O C00R 1.3817(16) . ?
C00P C011 1.3837(17) . ?
C00S C013 1.3826(18) . ?
C00T C011 1.3811(17) . ?
C00U C010 1.3919(18) . ?
C00V C00Z 1.3835(17) . ?
C00W C012 1.3891(18) . ?
C00W C015 1.3848(18) . ?
C00X C00Y 1.3829(18) . ?
C00X C013 1.3826(19) . ?
C00Z C014 1.3757(19) . ?
C010 C014 1.382(2) . ?
C012 C016 1.387(2) . ?
C015 C018 1.383(2) . ?
C016 C017 1.380(2) . ?
C017 C018 1.370(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
C00A N001 C005 117.82(9) . . ?
C008 N002 C00C 122.24(9) . . ?
C008 N002 C00G 118.57(9) . . ?
C00C N002 C00G 116.45(9) . . ?
C00D N003 C009 121.98(9) . . ?
C00D N003 C00W 121.84(9) . . ?
C00W N003 C009 115.73(9) . . ?
C00I N004 C00Q 116.15(10) . . ?
N001 C005 C007 117.60(10) . . ?
N001 C005 C00Q 120.08(10) . . ?
C00Q C005 C007 122.30(10) . . ?
C00B C006 C00A 120.96(10) . . ?
C00B C006 C00F 117.43(10) . . ?
C00F C006 C00A 121.52(10) . . ?
C00H C007 C005 121.94(10) . . ?
C00O C007 C005 121.07(10) . . ?
C00O C007 C00H 116.97(10) . . ?
C00J C008 N002 121.23(10) . . ?
C00J C008 C00L 118.15(10) . . ?
C00L C008 N002 120.60(10) . . ?
C00M C009 N003 121.11(10) . . ?
C00M C009 C00T 119.72(11) . . ?
C00T C009 N003 119.05(11) . . ?
N001 C00A C006 118.27(10) . . ?
N001 C00A C00I 120.36(10) . . ?
C00I C00A C006 121.31(10) . . ?
C00L C00B C006 121.45(10) . . ?
C00K C00C N002 122.50(10) . . ?
C00S C00C N002 118.57(10) . . ?
C00S C00C C00K 118.89(11) . . ?
C00N C00D N003 120.36(10) . . ?
C00R C00D N003 121.55(10) . . ?
C00R C00D C00N 118.08(10) . . ?
C00P C00E C00M 120.61(11) . . ?
C00J C00F C006 121.40(10) . . ?
C00U C00G N002 120.21(10) . . ?
C00U C00G C00V 120.24(11) . . ?
C00V C00G N002 119.54(10) . . ?
C00N C00H C007 121.88(10) . . ?
N004 C00I C00A 122.69(10) . . ?
C00F C00J C008 120.64(10) . . ?
C00Y C00K C00C 119.79(11) . . ?
C00B C00L C008 120.58(10) . . ?
C00E C00M C009 119.77(11) . . ?
C00H C00N C00D 120.62(10) . . ?
C00R C00O C007 121.80(11) . . ?
C00E C00P C011 119.43(11) . . ?
N004 C00Q C005 122.74(11) . . ?
C00O C00R C00D 120.61(11) . . ?
C013 C00S C00C 120.79(11) . . ?
C011 C00T C009 120.07(11) . . ?
C00G C00U C010 119.30(12) . . ?
C00Z C00V C00G 120.01(11) . . ?
C012 C00W N003 121.67(11) . . ?
C015 C00W N003 118.83(11) . . ?
C015 C00W C012 119.44(12) . . ?
C013 C00X C00Y 119.28(11) . . ?
C00X C00Y C00K 120.99(12) . . ?
C014 C00Z C00V 120.06(12) . . ?
C014 C010 C00U 120.28(12) . . ?
C00T C011 C00P 120.37(11) . . ?
C016 C012 C00W 119.42(14) . . ?
C00S C013 C00X 120.23(12) . . ?
C00Z C014 C010 120.10(12) . . ?
C018 C015 C00W 120.34(14) . . ?
C017 C016 C012 120.77(15) . . ?
C018 C017 C016 119.59(13) . . ?
C017 C018 C015 120.42(15) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 26.0 1.1 ?
2 0.500 0.500 0.000 26.0 1.1 ?

_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_sq
_database_code_depnum_ccdc_archive 'CCDC 1976105'
loop_
_audit_author_name
_audit_author_address
Wu
;South China University of Technology
China
;
_audit_update_record             
;
2020-01-08 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H30 N4 [+ solvent]'
_chemical_formula_sum            'C40 H30 N4'
_chemical_formula_weight         566.68

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1562(9)
_cell_length_b                   11.5073(9)
_cell_length_c                   16.3445(15)
_cell_angle_alpha                96.786(3)
_cell_angle_beta                 95.303(3)
_cell_angle_gamma                103.339(3)
_cell_volume                     1651.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    2124
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      25.22

_exptl_crystal_description       needle
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             596
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.067
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13291
_diffrn_reflns_av_unetI/netI     0.1080
_diffrn_reflns_av_R_equivalents  0.0761
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         25.425
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6009
_reflns_number_gt                3141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0213P)²+0.2929P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6009
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1076
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9427(3) 0.3477(2) 0.05118(16) 0.0307(7) Uani 1 1 d . . . . .
C2 C 0.8211(3) 0.2667(2) 0.00322(16) 0.0341(7) Uani 1 1 d . . . . .
H2 H 0.7226 0.2786 0.0075 0.041 Uiso 1 1 calc R U . . .
C3 C 0.9778(4) 0.1580(2) -0.05447(16) 0.0330(7) Uani 1 1 d . . . . .
C4 C 1.1002(3) 0.2400(2) -0.00815(16) 0.0349(7) Uani 1 1 d . . . . .
H4 H 1.1989 0.2297 -0.0139 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9228(3) 0.4491(2) 0.10947(16) 0.0306(7) Uani 1 1 d . . . . .
C6 C 0.7831(3) 0.4493(2) 0.13688(17) 0.0384(8) Uani 1 1 d . . . . .
H6 H 0.6990 0.3836 0.1160 0.046 Uiso 1 1 calc R U . . .
C7 C 0.7627(3) 0.5413(2) 0.19311(16) 0.0368(8) Uani 1 1 d . . . . .
H7 H 0.6657 0.5386 0.2103 0.044 Uiso 1 1 calc R U . . .
C8 C 0.8847(3) 0.6387(2) 0.22496(16) 0.0318(7) Uani 1 1 d . . . . .
C9 C 1.0240(3) 0.6412(2) 0.19698(16) 0.0318(7) Uani 1 1 d . . . . .
H9 H 1.1074 0.7080 0.2168 0.038 Uiso 1 1 calc R U . . .
C10 C 1.0429(3) 0.5480(2) 0.14090(15) 0.0316(7) Uani 1 1 d . . . . .
H10 H 1.1396 0.5512 0.1233 0.038 Uiso 1 1 calc R U . . .
C11 C 0.7237(3) 0.7594(2) 0.28836(18) 0.0324(7) Uani 1 1 d . . . . .
C12 C 0.6678(3) 0.7757(2) 0.36397(18) 0.0378(7) Uani 1 1 d . . . . .
H12 H 0.7253 0.7673 0.4134 0.045 Uiso 1 1 calc R U . . .
C13 C 0.5302(4) 0.8039(2) 0.3682(2) 0.0475(9) Uani 1 1 d . . . . .
H13 H 0.4946 0.8161 0.4206 0.057 Uiso 1 1 calc R U . . .
C14 C 0.4439(4) 0.8146(2) 0.2974(2) 0.0510(9) Uani 1 1 d . . . . .
H14 H 0.3482 0.8325 0.3006 0.061 Uiso 1 1 calc R U . . .
C15 C 0.4971(4) 0.7991(2) 0.2216(2) 0.0518(9) Uani 1 1 d . . . . .
H15 H 0.4381 0.8069 0.1725 0.062 Uiso 1 1 calc R U . . .
C16 C 0.6370(4) 0.7719(2) 0.21661(19) 0.0442(8) Uani 1 1 d . . . . .
H16 H 0.6733 0.7620 0.1643 0.053 Uiso 1 1 calc R U . . .
C17 C 0.9869(3) 0.7904(2) 0.34858(16) 0.0302(7) Uani 1 1 d . . . . .
C18 C 1.0729(3) 0.7264(2) 0.39009(16) 0.0336(7) Uani 1 1 d . . . . .
H18 H 1.0536 0.6414 0.3755 0.040 Uiso 1 1 calc R U . . .
C19 C 1.1879(3) 0.7862(2) 0.45330(17) 0.0385(7) Uani 1 1 d . . . . .
H19 H 1.2465 0.7416 0.4816 0.046 Uiso 1 1 calc R U . . .
C20 C 1.2171(4) 0.9098(3) 0.47501(18) 0.0433(8) Uani 1 1 d . . . . .
H20 H 1.2956 0.9506 0.5180 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1306(4) 0.9733(2) 0.43341(18) 0.0438(8) Uani 1 1 d . . . . .
H21 H 1.1502 1.0584 0.4479 0.053 Uiso 1 1 calc R U . . .
C22 C 1.0153(3) 0.9145(2) 0.37057(17) 0.0374(7) Uani 1 1 d . . . . .
H22 H 0.9561 0.9592 0.3428 0.045 Uiso 1 1 calc R U . . .
C23 C 0.9963(3) 0.0546(2) -0.11190(16) 0.0310(7) Uani 1 1 d . . . . .
C24 C 1.1279(3) 0.0139(2) -0.10518(16) 0.0368(7) Uani 1 1 d . . . . .
H24 H 1.2062 0.0511 -0.0613 0.044 Uiso 1 1 calc R U . . .
C25 C 1.1472(3) -0.0801(2) -0.16130(16) 0.0352(7) Uani 1 1 d . . . . .
H25 H 1.2379 -0.1067 -0.1552 0.042 Uiso 1 1 calc R U . . .
C26 C 1.0340(3) -0.1361(2) -0.22677(16) 0.0315(7) Uani 1 1 d . . . . .
C27 C 0.8997(3) -0.0985(2) -0.23180(17) 0.0359(7) Uani 1 1 d . . . . .
H27 H 0.8195 -0.1378 -0.2742 0.043 Uiso 1 1 calc R U . . .
C28 C 0.8820(3) -0.0044(2) -0.17561(16) 0.0368(7) Uani 1 1 d . . . . .
H28 H 0.7900 0.0205 -0.1805 0.044 Uiso 1 1 calc R U . . .
C29 C 1.1999(3) -0.2326(2) -0.30957(16) 0.0330(7) Uani 1 1 d . . . . .
C30 C 1.2329(3) -0.3436(2) -0.32942(17) 0.0391(8) Uani 1 1 d . . . . .
H30 H 1.1590 -0.4155 -0.3264 0.047 Uiso 1 1 calc R U . . .
C31 C 1.3710(4) -0.3513(2) -0.35347(18) 0.0448(8) Uani 1 1 d . . . . .
H31 H 1.3909 -0.4283 -0.3669 0.054 Uiso 1 1 calc R U . . .
C32 C 1.4810(4) -0.2484(2) -0.35836(18) 0.0445(8) Uani 1 1 d . . . . .
H32 H 1.5761 -0.2538 -0.3751 0.053 Uiso 1 1 calc R U . . .
C33 C 1.4492(3) -0.1378(2) -0.33835(17) 0.0404(8) Uani 1 1 d . . . . .
H33 H 1.5239 -0.0663 -0.3413 0.049 Uiso 1 1 calc R U . . .
C34 C 1.3113(3) -0.1287(2) -0.31410(16) 0.0329(7) Uani 1 1 d . . . . .
H34 H 1.2921 -0.0515 -0.3005 0.039 Uiso 1 1 calc R U . . .
C35 C 0.9264(3) -0.3170(2) -0.32846(16) 0.0307(7) Uani 1 1 d . . . . .
C36 C 0.8259(3) -0.3851(2) -0.28362(18) 0.0363(7) Uani 1 1 d . . . . .
H36 H 0.8400 -0.3704 -0.2247 0.044 Uiso 1 1 calc R U . . .
C37 C 0.7048(3) -0.4746(2) -0.32519(19) 0.0424(8) Uani 1 1 d . . . . .
H37 H 0.6362 -0.5212 -0.2944 0.051 Uiso 1 1 calc R U . . .
C38 C 0.6827(4) -0.4967(2) -0.4110(2) 0.0463(8) Uani 1 1 d . . . . .
H38 H 0.5998 -0.5585 -0.4391 0.056 Uiso 1 1 calc R U . . .
C39 C 0.7823(4) -0.4282(3) -0.45554(19) 0.0494(9) Uani 1 1 d . . . . .
H39 H 0.7676 -0.4428 -0.5145 0.059 Uiso 1 1 calc R U . . .
C40 C 0.9037(3) -0.3381(2) -0.41442(17) 0.0405(8) Uani 1 1 d . . . . .
H40 H 0.9713 -0.2908 -0.4453 0.049 Uiso 1 1 calc R U . . .
N1 N 1.0849(3) 0.3337(2) 0.04460(14) 0.0427(7) Uani 1 1 d . . . . .
N2 N 0.8355(3) 0.17241(18) -0.04890(14) 0.0399(6) Uani 1 1 d . . . . .
N3 N 0.8664(3) 0.73155(18) 0.28502(14) 0.0357(6) Uani 1 1 d . . . . .
N4 N 1.0557(3) -0.22715(18) -0.28656(14) 0.0355(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.360(3) . ?
C1 C2 1.382(4) . ?
C1 C5 1.473(3) . ?
C2 N2 1.338(3) . ?
C2 H2 0.9500 . ?
C3 N2 1.360(4) . ?
C3 C4 1.381(4) . ?
C3 C23 1.478(4) . ?
C4 N1 1.341(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 C10 1.396(3) . ?
C6 C7 1.376(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(4) . ?
C8 N3 1.413(3) . ?
C9 C10 1.379(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C16 1.395(4) . ?
C11 N3 1.420(3) . ?
C12 C13 1.378(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.380(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.382(4) . ?
C17 C22 1.388(3) . ?
C17 N3 1.426(3) . ?
C18 C19 1.395(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.390(4) . ?
C23 C28 1.394(4) . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(4) . ?
C26 N4 1.408(3) . ?
C27 C28 1.384(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.388(3) . ?
C29 C34 1.395(3) . ?
C29 N4 1.418(3) . ?
C30 C31 1.377(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.385(3) . ?
C35 C36 1.388(3) . ?
C35 N4 1.435(3) . ?
C36 C37 1.385(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.381(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 H39 0.9500 . ?
C40 H40 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
N1 C1 C2 119.3(3) . . ?
N1 C1 C5 118.9(3) . . ?
C2 C1 C5 121.8(3) . . ?
N2 C2 C1 123.0(3) . . ?
N2 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N2 C3 C4 120.0(3) . . ?
N2 C3 C23 118.2(3) . . ?
C4 C3 C23 121.8(3) . . ?
N1 C4 C3 122.4(3) . . ?
N1 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
C6 C5 C10 117.0(2) . . ?
C6 C5 C1 121.3(3) . . ?
C10 C5 C1 121.7(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 118.5(2) . . ?
C9 C8 N3 121.1(3) . . ?
C7 C8 N3 120.4(3) . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C5 121.3(3) . . ?
C9 C10 H10 119.4 . . ?
C5 C10 H10 119.4 . . ?
C12 C11 C16 118.5(3) . . ?
C12 C11 N3 120.3(3) . . ?
C16 C11 N3 121.3(3) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.6(3) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.1(3) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 N3 121.5(2) . . ?
C22 C17 N3 118.9(3) . . ?
C17 C18 C19 120.2(3) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.1(3) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C17 C22 C21 119.8(3) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 117.8(3) . . ?
C24 C23 C3 121.6(3) . . ?
C28 C23 C3 120.6(3) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.5(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C27 C26 C25 118.3(3) . . ?
C27 C26 N4 120.8(3) . . ?
C25 C26 N4 120.9(3) . . ?
C28 C27 C26 120.6(3) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 121.4(3) . . ?
C27 C28 H28 119.3 . . ?
C23 C28 H28 119.3 . . ?
C30 C29 C34 118.0(3) . . ?
C30 C29 N4 120.0(2) . . ?
C34 C29 N4 121.9(2) . . ?
C31 C30 C29 121.1(3) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 118.4(3) . . ?
C33 C32 H32 120.8 . . ?
C31 C32 H32 120.8 . . ?
C32 C33 C34 121.4(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C33 C34 C29 120.2(2) . . ?
C33 C34 H34 119.9 . . ?
C29 C34 H34 119.9 . . ?
C40 C35 C36 119.7(3) . . ?
C40 C35 N4 119.7(2) . . ?
C36 C35 N4 120.6(2) . . ?
C37 C36 C35 119.7(3) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.7(3) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 H38 120.3 . . ?
C38 C39 C40 120.2(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.2(3) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C4 N1 C1 117.9(3) . . ?
C2 N2 C3 117.4(3) . . ?
C8 N3 C11 120.7(2) . . ?
C8 N3 C17 120.4(3) . . ?
C11 N3 C17 118.6(2) . . ?
C26 N4 C29 123.1(2) . . ?
C26 N4 C35 119.0(2) . . ?
C29 N4 C35 117.9(2) . . ?

_refine_diff_density_max         0.177
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.043



