# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_taiyuan_0925_6_auto
_database_code_depnum_ccdc_archive 'CCDC 2250241'
loop_
_audit_author_name
_audit_author_address
'Wang Long'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H29 N3'
_chemical_formula_sum            'C37 H29 N3'
_chemical_formula_weight         515.63
_chemical_absolute_configuration ad
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   14.7130(6)
_cell_length_b                   6.0975(2)
_cell_length_c                   15.4580(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.506(4)
_cell_angle_gamma                90
_cell_volume                     1385.45(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7580
_cell_measurement_temperature    149.97(10)
_cell_measurement_theta_max      76.8290
_cell_measurement_theta_min      2.8190
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.892
_exptl_absorpt_coefficient_mu    0.558
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_unetI/netI     0.0779
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13133
_diffrn_reflns_point_group_measured_fraction_full 0.938
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.984
_diffrn_reflns_theta_min         2.861
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.97(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     52.00  77.00   1.00    0.15    --   47.57  55.00 -31.00   25
  2  ω    110.00 135.00   1.00    0.50    --  107.75  55.00 -31.00   25
  3  ω    141.00 173.00   1.00    0.50    --  107.75  45.00 -90.00   32
  4  ω     97.00 123.00   1.00    0.50    --  107.75  45.00 -90.00   26
  5  ω     41.00  96.00   1.00    0.50    --  107.75 -77.00   0.00   55
  6  ω    -26.00   5.00   1.00    0.15    --   47.57 -19.00  30.00   31
  7  ω     56.00 106.00   1.00    0.50    --  107.75 -94.00 -90.00   50
  8  ω    -17.00   8.00   1.00    0.15    --   47.57 -19.00-180.00   25
  9  ω    -22.00  23.00   1.00    0.15    --   47.57 -19.00-150.00   45
 10  ω     35.00 103.00   1.00    0.50    --  107.75 -77.00-180.00   68
 11  ω    -22.00  17.00   1.00    0.15    --   47.57 -55.00-174.00   39
 12  ω   -118.00 -36.00   1.00    0.15    --  -47.57 -55.00-174.00   82
 13  ω   -172.00 -85.00   1.00    0.50    -- -100.00 -55.00-174.00   87
 14  ω   -117.00 -84.00   1.00    0.50    -- -100.00 -61.00 -90.00   33
 15  ω   -169.00-126.00   1.00    0.50    -- -100.00 -61.00 -90.00   43
 16  ω   -171.00-120.00   1.00    0.50    -- -100.00 -94.00 -60.00   51
 17  ω    -54.00 -29.00   1.00    0.50    -- -100.00  45.00 120.00   25
 18  ω    -65.00 -39.00   1.00    0.50    -- -100.00  77.00  60.00   26
 19  ω    -54.00 -28.00   1.00    0.50    -- -100.00  45.00  60.00   26
 20  ω    -54.00 -29.00   1.00    0.50    -- -100.00  45.00 150.00   25
 21  ω    -30.00  25.00   1.00    0.15    --  -47.57  55.00 -31.00   55
 22  ω    -63.00 -27.00   1.00    0.50    -- -100.00  55.00 -31.00   36
 23  ω    -70.00 -27.00   1.00    0.50    -- -100.00  61.00-150.00   43
 24  ω    -54.00 -29.00   1.00    0.50    -- -100.00  45.00-180.00   25
 25  ω     90.00 117.00   1.00    0.15    --   47.57  57.00-150.00   27
 26  ω     62.00 104.00   1.00    0.15    --   47.57  37.00  60.00   42
 27  ω     34.00 108.00   1.00    0.15    --   47.57  57.00 120.00   74
 28  ω     -4.00  28.00   1.00    0.15    --   47.57 -37.00  30.00   32
 29  ω   -114.00 -86.00   1.00    0.50    -- -100.00 -61.00 120.00   28
 30  ω   -172.00-135.00   1.00    0.50    -- -100.00 -77.00  90.00   37
 31  ω   -105.00 -79.00   1.00    0.50    -- -100.00 -77.00  90.00   26
 32  ω    -54.00 -29.00   1.00    0.50    -- -100.00  45.00  30.00   25
 33  ω   -120.00 -90.00   1.00    0.50    -- -100.00 -45.00 120.00   30
 34  ω   -137.00 -89.00   1.00    0.50    -- -100.00 -47.00  66.58   48
 35  ω   -147.00 -84.00   1.00    0.50    -- -100.00 -61.00  60.00   63
 36  ω   -133.00-110.00   1.00    0.50    -- -100.00 -47.00  78.38   23
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0578297000
_diffrn_orient_matrix_UB_12      0.0374091000
_diffrn_orient_matrix_UB_13      -0.0842334000
_diffrn_orient_matrix_UB_21      -0.0604587000
_diffrn_orient_matrix_UB_22      0.1623453000
_diffrn_orient_matrix_UB_23      0.0476674000
_diffrn_orient_matrix_UB_31      0.0630776000
_diffrn_orient_matrix_UB_32      0.1901012000
_diffrn_orient_matrix_UB_33      -0.0241104000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.662
_reflns_Friedel_fraction_full    0.865
_reflns_Friedel_fraction_max     0.771
_reflns_number_gt                4623
_reflns_number_total             5122
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1650 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5122
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.080
_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)+(0.1115P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1689
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C37(H37)
;
_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 -0.61360(17) -0.2150(4) -0.37391(18) 0.0337(6) Uani 1 1 d . . . . .
N2 N -0.55352(17) -0.1146(4) -0.31600(18) 0.0337(6) Uani 1 1 d . . . . .
N3 N -0.99920(18) -0.6463(5) -0.26801(19) 0.0368(6) Uani 1 1 d . . . . .
C1 C -0.5288(2) -0.2528(5) -0.2561(2) 0.0346(7) Uani 1 1 d . . . . .
C2 C -0.5686(2) -0.4778(5) -0.2704(2) 0.0393(8) Uani 1 1 d . . . . .
H2A H -0.603400 -0.525178 -0.220352 0.047 Uiso 1 1 calc R U . . .
H2B H -0.520524 -0.587126 -0.280821 0.047 Uiso 1 1 calc R U . . .
C3 C -0.6313(2) -0.4457(5) -0.3514(2) 0.0355(7) Uani 1 1 d . . . . .
H3 H -0.611378 -0.543757 -0.398854 0.043 Uiso 1 1 calc R U . . .
C4 C -0.4675(2) -0.1944(5) -0.1834(2) 0.0351(7) Uani 1 1 d . . . . .
C5 C -0.4181(2) 0.0061(6) -0.1824(3) 0.0415(8) Uani 1 1 d . . . . .
H5 H -0.424691 0.102653 -0.230559 0.050 Uiso 1 1 calc R U . . .
C6 C -0.3619(3) 0.0622(6) -0.1142(3) 0.0453(8) Uani 1 1 d . . . . .
H6 H -0.329996 0.197599 -0.115446 0.054 Uiso 1 1 calc R U . . .
C7 C -0.3495(2) -0.0775(6) -0.0406(2) 0.0397(7) Uani 1 1 d . . . . .
C8 C -0.2920(3) -0.0223(7) 0.0322(3) 0.0471(9) Uani 1 1 d . . . . .
H8 H -0.259830 0.112824 0.033018 0.057 Uiso 1 1 calc R U . . .
C9 C -0.2825(2) -0.1625(7) 0.1014(3) 0.0482(9) Uani 1 1 d . . . . .
H9 H -0.243421 -0.124763 0.149645 0.058 Uiso 1 1 calc R U . . .
C10 C -0.3303(3) -0.3614(8) 0.1009(3) 0.0483(9) Uani 1 1 d . . . . .
H10 H -0.323436 -0.457010 0.149297 0.058 Uiso 1 1 calc R U . . .
C11 C -0.3866(2) -0.4203(7) 0.0320(3) 0.0445(8) Uani 1 1 d . . . . .
H11 H -0.418791 -0.555214 0.033142 0.053 Uiso 1 1 calc R U . . .
C12 C -0.3972(2) -0.2795(6) -0.0416(2) 0.0364(7) Uani 1 1 d . . . . .
C13 C -0.4554(2) -0.3340(6) -0.1132(2) 0.0362(7) Uani 1 1 d . . . . .
H13 H -0.487050 -0.469766 -0.113386 0.043 Uiso 1 1 calc R U . . .
C14 C -0.62439(19) -0.1354(5) -0.4587(2) 0.0326(7) Uani 1 1 d . . . . .
C15 C -0.5841(2) 0.0630(5) -0.4827(2) 0.0349(7) Uani 1 1 d . . . . .
H15 H -0.545802 0.141137 -0.442371 0.042 Uiso 1 1 calc R U . . .
C16 C -0.6004(2) 0.1442(6) -0.5660(2) 0.0410(8) Uani 1 1 d . . . . .
H16 H -0.574759 0.280889 -0.581498 0.049 Uiso 1 1 calc R U . . .
C17 C -0.6536(2) 0.0291(7) -0.6267(3) 0.0458(8) Uani 1 1 d . . . . .
H17 H -0.664367 0.085678 -0.683496 0.055 Uiso 1 1 calc R U . . .
C18 C -0.6909(2) -0.1695(7) -0.6034(3) 0.0457(8) Uani 1 1 d . . . . .
H18 H -0.726243 -0.251389 -0.644889 0.055 Uiso 1 1 calc R U . . .
C19 C -0.6771(2) -0.2502(6) -0.5200(2) 0.0392(7) Uani 1 1 d . . . . .
H19 H -0.704087 -0.385577 -0.504683 0.047 Uiso 1 1 calc R U . . .
C20 C -0.7307(2) -0.4895(5) -0.3343(2) 0.0319(6) Uani 1 1 d . . . . .
C21 C -0.7664(2) -0.6988(5) -0.3476(2) 0.0326(6) Uani 1 1 d . . . . .
H21 H -0.729769 -0.809095 -0.371975 0.039 Uiso 1 1 calc R U . . .
C22 C -0.8538(2) -0.7489(5) -0.3258(2) 0.0351(7) Uani 1 1 d . . . . .
H22 H -0.876496 -0.893105 -0.335431 0.042 Uiso 1 1 calc R U . . .
C23 C -0.9095(2) -0.5911(5) -0.2900(2) 0.0326(6) Uani 1 1 d . . . . .
C24 C -0.8750(2) -0.3790(5) -0.2792(2) 0.0343(7) Uani 1 1 d . . . . .
H24 H -0.912588 -0.266769 -0.257540 0.041 Uiso 1 1 calc R U . . .
C25 C -0.7867(2) -0.3305(5) -0.2999(2) 0.0332(7) Uani 1 1 d . . . . .
H25 H -0.763806 -0.186373 -0.290339 0.040 Uiso 1 1 calc R U . . .
C26 C -1.0354(2) -0.5717(6) -0.1900(2) 0.0377(7) Uani 1 1 d . . . . .
C27 C -0.9793(3) -0.5090(6) -0.1198(3) 0.0436(8) Uani 1 1 d . . . . .
H27 H -0.915157 -0.518393 -0.123787 0.052 Uiso 1 1 calc R U . . .
C28 C -1.0155(4) -0.4329(8) -0.0439(3) 0.0592(11) Uani 1 1 d . . . . .
H28 H -0.976089 -0.391359 0.003618 0.071 Uiso 1 1 calc R U . . .
C29 C -1.1085(4) -0.4174(8) -0.0375(4) 0.0691(14) Uani 1 1 d . . . . .
H29 H -1.133358 -0.363025 0.014011 0.083 Uiso 1 1 calc R U . . .
C30 C -1.1650(3) -0.4813(7) -0.1062(4) 0.0635(13) Uani 1 1 d . . . . .
H30 H -1.229057 -0.472236 -0.101528 0.076 Uiso 1 1 calc R U . . .
C31 C -1.1295(3) -0.5590(6) -0.1824(3) 0.0486(9) Uani 1 1 d . . . . .
H31 H -1.169306 -0.603388 -0.229261 0.058 Uiso 1 1 calc R U . . .
C32 C -1.0475(2) -0.8021(6) -0.3212(2) 0.0357(7) Uani 1 1 d . . . . .
C33 C -1.0568(2) -0.7669(6) -0.4103(2) 0.0407(8) Uani 1 1 d . . . . .
H33 H -1.033570 -0.636271 -0.434497 0.049 Uiso 1 1 calc R U . . .
C34 C -1.0995(2) -0.9198(7) -0.4635(3) 0.0458(9) Uani 1 1 d . . . . .
H34 H -1.105499 -0.894302 -0.524075 0.055 Uiso 1 1 calc R U . . .
C35 C -1.1337(3) -1.1118(7) -0.4288(3) 0.0489(9) Uani 1 1 d . . . . .
H35 H -1.161932 -1.219131 -0.465478 0.059 Uiso 1 1 calc R U . . .
C36 C -1.1263(3) -1.1444(6) -0.3404(3) 0.0493(9) Uani 1 1 d . . . . .
H36 H -1.151348 -1.273169 -0.316332 0.059 Uiso 1 1 calc R U . . .
C37 C -1.0828(2) -0.9922(6) -0.2860(3) 0.0407(8) Uani 1 1 d . . . . .
H37 H -1.077165 -1.017735 -0.225349 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.374(4) . ?
N1 C3 1.475(4) . ?
N1 C14 1.400(4) . ?
N2 C1 1.292(4) . ?
N3 C23 1.417(4) . ?
N3 C26 1.415(5) . ?
N3 C32 1.426(4) . ?
C1 C2 1.504(5) . ?
C1 C4 1.454(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.535(5) . ?
C3 H3 1.0000 . ?
C3 C20 1.521(4) . ?
C4 C5 1.422(5) . ?
C4 C13 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.356(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.427(6) . ?
C7 C8 1.418(5) . ?
C7 C12 1.417(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.369(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.428(5) . ?
C12 C13 1.410(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.405(4) . ?
C14 C19 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.391(4) . ?
C20 C25 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.394(4) . ?
C23 C24 1.397(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(5) . ?
C26 C31 1.397(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.390(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.393(6) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(5) . ?
C32 C37 1.391(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.391(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.380(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.390(5) . ?
C37 H37 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
N2 N1 C3 112.7(3) . . ?
N2 N1 C14 119.9(3) . . ?
C14 N1 C3 122.5(3) . . ?
C1 N2 N1 109.2(3) . . ?
C23 N3 C32 117.7(3) . . ?
C26 N3 C23 121.1(3) . . ?
C26 N3 C32 120.6(3) . . ?
N2 C1 C2 113.2(3) . . ?
N2 C1 C4 122.7(3) . . ?
C4 C1 C2 124.2(3) . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C1 C2 C3 102.7(3) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N1 C3 C2 102.0(3) . . ?
N1 C3 H3 109.7 . . ?
N1 C3 C20 112.9(3) . . ?
C2 C3 H3 109.7 . . ?
C20 C3 C2 112.6(3) . . ?
C20 C3 H3 109.7 . . ?
C5 C4 C1 121.2(3) . . ?
C13 C4 C1 120.6(3) . . ?
C13 C4 C5 118.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 119.3 . . ?
C5 C6 C7 121.5(3) . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 122.8(4) . . ?
C12 C7 C6 117.7(3) . . ?
C12 C7 C8 119.5(4) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.1(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C11 C10 C9 121.1(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 118.5(3) . . ?
C13 C12 C7 119.7(3) . . ?
C13 C12 C11 121.7(3) . . ?
C4 C13 C12 121.6(3) . . ?
C4 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N1 C14 C15 121.0(3) . . ?
C19 C14 N1 120.1(3) . . ?
C19 C14 C15 118.9(3) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(3) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.0(3) . . ?
C18 C17 H17 120.5 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(3) . . ?
C19 C18 H18 119.7 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.7(3) . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C3 119.7(3) . . ?
C21 C20 C25 118.0(3) . . ?
C25 C20 C3 122.2(3) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 N3 120.0(3) . . ?
C22 C23 C24 118.0(3) . . ?
C24 C23 N3 122.0(3) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C27 C26 N3 121.4(3) . . ?
C27 C26 C31 118.5(3) . . ?
C31 C26 N3 120.1(3) . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 121.0(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.1(5) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(4) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 119.6 . . ?
C29 C30 C31 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 119.9(4) . . ?
C30 C31 H31 120.0 . . ?
C33 C32 N3 119.5(3) . . ?
C37 C32 N3 120.9(3) . . ?
C37 C32 C33 119.5(3) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.3(4) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.1(4) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.3(4) . . ?
C36 C37 H37 120.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C1 C2 2.9(4) . . . . ?
N1 N2 C1 C4 -178.0(3) . . . . ?
N1 C3 C20 C21 153.6(3) . . . . ?
N1 C3 C20 C25 -31.0(4) . . . . ?
N1 C14 C15 C16 -176.2(3) . . . . ?
N1 C14 C19 C18 177.8(3) . . . . ?
N2 N1 C3 C2 -2.2(3) . . . . ?
N2 N1 C3 C20 118.9(3) . . . . ?
N2 N1 C14 C15 -8.6(4) . . . . ?
N2 N1 C14 C19 172.8(3) . . . . ?
N2 C1 C2 C3 -4.1(4) . . . . ?
N2 C1 C4 C5 -11.7(5) . . . . ?
N2 C1 C4 C13 168.6(3) . . . . ?
N3 C23 C24 C25 178.9(3) . . . . ?
N3 C26 C27 C28 179.0(4) . . . . ?
N3 C26 C31 C30 -178.7(4) . . . . ?
N3 C32 C33 C34 177.0(3) . . . . ?
N3 C32 C37 C36 -177.5(3) . . . . ?
C1 C2 C3 N1 3.5(3) . . . . ?
C1 C2 C3 C20 -117.9(3) . . . . ?
C1 C4 C5 C6 179.1(3) . . . . ?
C1 C4 C13 C12 -179.2(3) . . . . ?
C2 C1 C4 C5 167.2(3) . . . . ?
C2 C1 C4 C13 -12.5(5) . . . . ?
C2 C3 C20 C21 -91.6(4) . . . . ?
C2 C3 C20 C25 83.8(4) . . . . ?
C3 N1 N2 C1 -0.3(3) . . . . ?
C3 N1 C14 C15 -162.1(3) . . . . ?
C3 N1 C14 C19 19.3(4) . . . . ?
C3 C20 C21 C22 174.5(3) . . . . ?
C3 C20 C25 C24 -175.4(3) . . . . ?
C4 C1 C2 C3 176.8(3) . . . . ?
C4 C5 C6 C7 0.2(6) . . . . ?
C5 C4 C13 C12 1.1(5) . . . . ?
C5 C6 C7 C8 -179.2(4) . . . . ?
C5 C6 C7 C12 0.9(5) . . . . ?
C6 C7 C8 C9 180.0(4) . . . . ?
C6 C7 C12 C11 -179.2(3) . . . . ?
C6 C7 C12 C13 -0.9(4) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C7 C12 C13 C4 -0.1(5) . . . . ?
C8 C7 C12 C11 0.9(5) . . . . ?
C8 C7 C12 C13 179.2(3) . . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
C10 C11 C12 C7 -1.1(5) . . . . ?
C10 C11 C12 C13 -179.3(3) . . . . ?
C11 C12 C13 C4 178.1(3) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
C13 C4 C5 C6 -1.2(5) . . . . ?
C14 N1 N2 C1 -156.3(3) . . . . ?
C14 N1 C3 C2 153.1(3) . . . . ?
C14 N1 C3 C20 -85.8(4) . . . . ?
C14 C15 C16 C17 -2.1(5) . . . . ?
C15 C14 C19 C18 -0.8(5) . . . . ?
C15 C16 C17 C18 0.2(5) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C17 C18 C19 C14 -1.1(6) . . . . ?
C19 C14 C15 C16 2.4(4) . . . . ?
C20 C21 C22 C23 0.1(5) . . . . ?
C21 C20 C25 C24 0.1(5) . . . . ?
C21 C22 C23 N3 -179.9(3) . . . . ?
C21 C22 C23 C24 1.9(5) . . . . ?
C22 C23 C24 C25 -3.0(5) . . . . ?
C23 N3 C26 C27 -22.3(5) . . . . ?
C23 N3 C26 C31 157.5(3) . . . . ?
C23 N3 C32 C33 -54.2(4) . . . . ?
C23 N3 C32 C37 123.6(3) . . . . ?
C23 C24 C25 C20 2.0(5) . . . . ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C26 N3 C23 C22 138.1(3) . . . . ?
C26 N3 C23 C24 -43.8(5) . . . . ?
C26 N3 C32 C33 133.6(3) . . . . ?
C26 N3 C32 C37 -48.5(4) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C27 C26 C31 C30 1.1(6) . . . . ?
C27 C28 C29 C30 1.1(7) . . . . ?
C28 C29 C30 C31 -0.7(8) . . . . ?
C29 C30 C31 C26 -0.4(7) . . . . ?
C31 C26 C27 C28 -0.7(6) . . . . ?
C32 N3 C23 C22 -34.0(4) . . . . ?
C32 N3 C23 C24 144.1(3) . . . . ?
C32 N3 C26 C27 149.6(3) . . . . ?
C32 N3 C26 C31 -30.6(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C32 C37 C36 0.4(5) . . . . ?
C33 C34 C35 C36 1.5(5) . . . . ?
C34 C35 C36 C37 -2.0(6) . . . . ?
C35 C36 C37 C32 1.1(6) . . . . ?
C37 C32 C33 C34 -0.9(5) . . . . ?

_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 4.044
_oxdiff_exptl_absorpt_empirical_full_min 0.218
####################################################################### 
# 
# 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_taiyuan0925_5-3_auto
_database_code_depnum_ccdc_archive 'CCDC 2250242'
loop_
_audit_author_name
_audit_author_address
'Wang Long'
;Taiyuan University of Technology
China
;
_audit_update_record             
;
2023-03-21 deposited with the CCDC.	2023-05-08 downloaded from the CCDC.
;
_audit_creation_date             2023-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H28 N4'
_chemical_formula_sum            'C38 H28 N4'
_chemical_formula_weight         540.64
_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/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                   16.2173(3)
_cell_length_b                   17.4514(4)
_cell_length_c                   10.52487(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.223(2)
_cell_angle_gamma                90
_cell_volume                     2829.29(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10600
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      77.0060
_cell_measurement_theta_min      2.8870
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
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    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            21160
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.334
_diffrn_reflns_theta_min         2.869
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -26.00   9.00   1.00    0.50    --   47.57 -19.00   0.00   35
  2  ω    -23.00  34.00   1.00    0.50    --   47.57 -37.00 -30.00   57
  3  ω     -5.00  20.00   1.00    0.50    --   47.57 -19.00-120.00   25
  4  ω     48.00  97.00   1.00    1.50    --  107.75 -94.00 -60.00   49
  5  ω     43.00  68.00   1.00    1.50    --  107.75 -61.00-120.00   25
  6  ω   -107.00 -69.00   1.00    1.50    -- -100.00  77.00  90.00   38
  7  ω    -54.00 -28.00   1.00    1.50    -- -100.00  77.00  90.00   26
  8  ω    -54.00 -29.00   1.00    1.50    -- -100.00  45.00-180.00   25
  9  ω    -54.00 -29.00   1.00    1.50    -- -100.00  45.00 -90.00   25
 10  ω    -54.00 -29.00   1.00    1.50    -- -100.00  45.00 -30.00   25
 11  ω    -96.00 -34.00   1.00    1.50    -- -100.00 108.00 100.00   62
 12  ω    -89.00 -42.00   1.00    0.50    --  -47.57 -28.00  98.00   47
 13  ω   -174.00 -96.00   1.00    1.50    -- -100.00 -28.00  98.00   78
 14  ω   -163.00-108.00   1.00    1.50    -- -100.00-103.00 -92.00   55
 15  ω      6.00  36.00   1.00    0.50    --   47.57-103.00 -92.00   30
 16  ω     44.00  82.00   1.00    0.50    --   47.57-103.00 -92.00   38
 17  ω    -16.00  20.00   1.00    0.50    --   47.57 -19.00  30.00   36
 18  ω    -27.00  -2.00   1.00    0.50    --   47.57 -19.00-180.00   25
 19  ω    -66.00 -39.00   1.00    1.50    -- -100.00  61.00-180.00   27
 20  ω    -54.00 -29.00   1.00    1.50    -- -100.00  45.00 -60.00   25
 21  ω    -54.00 -28.00   1.00    1.50    -- -100.00  45.00  30.00   26
 22  ω    -71.00 -28.00   1.00    1.50    -- -100.00  61.00-150.00   43
 23  ω    133.00 172.00   1.00    1.50    --  107.75  45.00   0.00   39
 24  ω     35.00  60.00   1.00    1.50    --  107.75 -61.00  60.00   25
 25  ω    103.00 129.00   1.00    1.50    --  107.75  45.00   0.00   26
 26  ω     40.00  68.00   1.00    1.50    --  107.75 -61.00-180.00   28
 27  ω     51.00  95.00   1.00    1.50    --  107.75 -77.00  90.00   44
 28  ω     39.00 106.00   1.00    1.50    --  107.75-103.00 -92.00   67
 29  ω     57.00  83.00   1.00    1.50    --  107.75 -94.00   0.00   26
 30  ω     41.00  98.00   1.00    1.50    --  107.75 -94.00 -30.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0601034000
_diffrn_orient_matrix_UB_12      0.0634195000
_diffrn_orient_matrix_UB_13      0.0224574000
_diffrn_orient_matrix_UB_21      -0.0771434000
_diffrn_orient_matrix_UB_22      -0.0561602000
_diffrn_orient_matrix_UB_23      -0.0398342000
_diffrn_orient_matrix_UB_31      0.0210232000
_diffrn_orient_matrix_UB_32      -0.0249075000
_diffrn_orient_matrix_UB_33      0.1470958000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5074
_reflns_number_total             5764
_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 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.00094(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5764
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.045
_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)+(0.0407P)²+0.7769P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C15(H15), C16(H16),
 C18(H18), C19(H19), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28), C29(H29),
  C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
;
_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 0.50824(7) 0.39688(6) 0.69145(10) 0.0288(2) Uani 1 1 d . . . . .
N2 N 0.56808(7) 0.42735(7) 0.63657(10) 0.0301(2) Uani 1 1 d . . . . .
N3 N 0.32114(8) 0.62960(8) 1.03505(12) 0.0411(3) Uani 1 1 d . . . . .
N4 N 0.19337(7) 0.15349(7) 0.47140(10) 0.0318(3) Uani 1 1 d . . . . .
C1 C 0.67489(8) 0.38682(8) 0.53641(12) 0.0312(3) Uani 1 1 d . . . . .
C2 C 0.70105(10) 0.46321(9) 0.52108(13) 0.0378(3) Uani 1 1 d . . . . .
H2 H 0.679047 0.504472 0.559758 0.045 Uiso 1 1 calc R U . . .
C3 C 0.75733(10) 0.47759(9) 0.45147(14) 0.0404(3) Uani 1 1 d . . . . .
H3 H 0.774635 0.528875 0.443207 0.049 Uiso 1 1 calc R U . . .
C4 C 0.79057(9) 0.41766(9) 0.39113(12) 0.0367(3) Uani 1 1 d . . . . .
C5 C 0.84532(10) 0.43150(11) 0.31116(14) 0.0446(4) Uani 1 1 d . . . . .
H5 H 0.863081 0.482345 0.300616 0.053 Uiso 1 1 calc R U . . .
C6 C 0.87245(10) 0.37256(12) 0.24967(15) 0.0501(4) Uani 1 1 d . . . . .
H6 H 0.907570 0.382786 0.194362 0.060 Uiso 1 1 calc R U . . .
C7 C 0.84907(10) 0.29669(12) 0.26710(16) 0.0505(4) Uani 1 1 d . . . . .
H7 H 0.868619 0.256075 0.223662 0.061 Uiso 1 1 calc R U . . .
C8 C 0.79826(9) 0.28079(10) 0.34629(15) 0.0432(4) Uani 1 1 d . . . . .
H8 H 0.784245 0.229185 0.359644 0.052 Uiso 1 1 calc R U . . .
C9 C 0.76661(8) 0.34117(9) 0.40827(13) 0.0352(3) Uani 1 1 d . . . . .
C10 C 0.70874(8) 0.32724(8) 0.48296(12) 0.0331(3) Uani 1 1 d . . . . .
H10 H 0.693211 0.276058 0.496171 0.040 Uiso 1 1 calc R U . . .
C11 C 0.60968(8) 0.37237(8) 0.60325(11) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.58175(8) 0.29401(8) 0.63373(13) 0.0310(3) Uani 1 1 d . . . . .
H12A H 0.631329 0.264690 0.692524 0.037 Uiso 1 1 calc R U . . .
H12B H 0.555012 0.264469 0.550726 0.037 Uiso 1 1 calc R U . . .
C13 C 0.51452(8) 0.31288(8) 0.70587(11) 0.0274(3) Uani 1 1 d . . . . .
H13 H 0.538991 0.299264 0.802723 0.033 Uiso 1 1 calc R U . . .
C14 C 0.46876(8) 0.44433(8) 0.75984(11) 0.0276(3) Uani 1 1 d . . . . .
C15 C 0.47397(9) 0.52409(8) 0.74952(12) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.504961 0.545700 0.695115 0.038 Uiso 1 1 calc R U . . .
C16 C 0.43454(9) 0.57122(8) 0.81760(12) 0.0326(3) Uani 1 1 d . . . . .
H16 H 0.438509 0.625235 0.809967 0.039 Uiso 1 1 calc R U . . .
C17 C 0.38855(8) 0.54044(8) 0.89812(11) 0.0297(3) Uani 1 1 d . . . . .
C18 C 0.38288(8) 0.46145(8) 0.90802(12) 0.0306(3) Uani 1 1 d . . . . .
H18 H 0.351740 0.440164 0.962471 0.037 Uiso 1 1 calc R U . . .
C19 C 0.42201(8) 0.41334(8) 0.83961(12) 0.0297(3) Uani 1 1 d . . . . .
H19 H 0.417256 0.359356 0.846590 0.036 Uiso 1 1 calc R U . . .
C20 C 0.35029(9) 0.59020(8) 0.97325(12) 0.0324(3) Uani 1 1 d . . . . .
C21 C 0.42825(8) 0.27314(7) 0.64647(11) 0.0246(2) Uani 1 1 d . . . . .
C22 C 0.40677(8) 0.20871(7) 0.70674(11) 0.0249(3) Uani 1 1 d . . . . .
H22 H 0.445706 0.191455 0.789388 0.030 Uiso 1 1 calc R U . . .
C23 C 0.33026(8) 0.16884(7) 0.64992(11) 0.0258(3) Uani 1 1 d . . . . .
H23 H 0.317652 0.124719 0.693395 0.031 Uiso 1 1 calc R U . . .
C24 C 0.27132(8) 0.19332(7) 0.52851(11) 0.0249(3) Uani 1 1 d . . . . .
C25 C 0.29225(8) 0.25912(8) 0.46856(11) 0.0269(3) Uani 1 1 d . . . . .
H25 H 0.253010 0.277236 0.386826 0.032 Uiso 1 1 calc R U . . .
C26 C 0.36901(8) 0.29801(7) 0.52647(11) 0.0261(3) Uani 1 1 d . . . . .
H26 H 0.381701 0.342449 0.483880 0.031 Uiso 1 1 calc R U . . .
C27 C 0.16131(8) 0.10251(8) 0.55226(11) 0.0285(3) Uani 1 1 d . . . . .
C28 C 0.13085(9) 0.13161(9) 0.65197(12) 0.0347(3) Uani 1 1 d . . . . .
H28 H 0.131120 0.185265 0.667313 0.042 Uiso 1 1 calc R U . . .
C29 C 0.10001(10) 0.08151(11) 0.72896(13) 0.0459(4) Uani 1 1 d . . . . .
H29 H 0.079266 0.101043 0.797549 0.055 Uiso 1 1 calc R U . . .
C30 C 0.09922(13) 0.00392(12) 0.70688(15) 0.0578(5) Uani 1 1 d . . . . .
H30 H 0.077673 -0.029950 0.759726 0.069 Uiso 1 1 calc R U . . .
C31 C 0.12981(14) -0.02489(11) 0.60771(18) 0.0609(5) Uani 1 1 d . . . . .
H31 H 0.129425 -0.078575 0.592534 0.073 Uiso 1 1 calc R U . . .
C32 C 0.16102(11) 0.02460(9) 0.53047(15) 0.0438(4) Uani 1 1 d . . . . .
H32 H 0.182214 0.004848 0.462506 0.053 Uiso 1 1 calc R U . . .
C33 C 0.14522(8) 0.15822(7) 0.33324(11) 0.0276(3) Uani 1 1 d . . . . .
C34 C 0.18599(8) 0.15775(8) 0.23482(12) 0.0291(3) Uani 1 1 d . . . . .
H34 H 0.247509 0.155386 0.259470 0.035 Uiso 1 1 calc R U . . .
C35 C 0.13684(9) 0.16075(8) 0.10073(12) 0.0335(3) Uani 1 1 d . . . . .
H35 H 0.165084 0.161296 0.034108 0.040 Uiso 1 1 calc R U . . .
C36 C 0.04760(10) 0.16293(9) 0.06327(13) 0.0393(3) Uani 1 1 d . . . . .
H36 H 0.014301 0.164630 -0.028698 0.047 Uiso 1 1 calc R U . . .
C37 C 0.00696(9) 0.16261(10) 0.16044(15) 0.0430(4) Uani 1 1 d . . . . .
H37 H -0.054635 0.163575 0.134939 0.052 Uiso 1 1 calc R U . . .
C38 C 0.05499(9) 0.16092(9) 0.29485(13) 0.0375(3) Uani 1 1 d . . . . .
H38 H 0.026287 0.161592 0.360898 0.045 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 N2 1.3815(14) . ?
N1 C13 1.4740(17) . ?
N1 C14 1.3791(17) . ?
N2 C11 1.2833(18) . ?
N3 C20 1.1452(19) . ?
N4 C24 1.4026(16) . ?
N4 C27 1.4363(16) . ?
N4 C33 1.4216(15) . ?
C1 C2 1.423(2) . ?
C1 C10 1.375(2) . ?
C1 C11 1.4636(18) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.415(2) . ?
C4 C5 1.4222(19) . ?
C4 C9 1.418(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.360(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.371(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.417(2) . ?
C9 C10 1.4210(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.5064(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.5464(18) . ?
C13 H13 1.0000 . ?
C13 C21 1.5106(17) . ?
C14 C15 1.4008(19) . ?
C14 C19 1.4037(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3731(19) . ?
C16 H16 0.9500 . ?
C16 C17 1.3992(19) . ?
C17 C18 1.3877(19) . ?
C17 C20 1.4393(19) . ?
C18 H18 0.9500 . ?
C18 C19 1.3825(19) . ?
C19 H19 0.9500 . ?
C21 C22 1.3879(17) . ?
C21 C26 1.3955(16) . ?
C22 H22 0.9500 . ?
C22 C23 1.3847(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.4018(16) . ?
C24 C25 1.4020(18) . ?
C25 H25 0.9500 . ?
C25 C26 1.3810(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.3883(18) . ?
C27 C32 1.378(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.373(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3924(17) . ?
C33 C38 1.3917(19) . ?
C34 H34 0.9500 . ?
C34 C35 1.3878(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.379(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.3855(19) . ?
C38 H38 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
N2 N1 C13 113.02(10) . . ?
C14 N1 N2 119.24(11) . . ?
C14 N1 C13 124.87(10) . . ?
C11 N2 N1 108.94(11) . . ?
C24 N4 C27 119.86(9) . . ?
C24 N4 C33 122.87(10) . . ?
C33 N4 C27 117.21(10) . . ?
C2 C1 C11 120.11(13) . . ?
C10 C1 C2 119.37(12) . . ?
C10 C1 C11 120.47(13) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.52(15) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.28(14) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C5 122.42(15) . . ?
C3 C4 C9 118.74(12) . . ?
C9 C4 C5 118.81(15) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.54(16) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.67(14) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.53(17) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.15(17) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C10 119.09(14) . . ?
C8 C9 C4 119.24(13) . . ?
C8 C9 C10 121.63(14) . . ?
C1 C10 C9 120.93(13) . . ?
C1 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
N2 C11 C1 121.55(12) . . ?
N2 C11 C12 113.68(11) . . ?
C1 C11 C12 124.71(12) . . ?
C11 C12 H12A 111.3 . . ?
C11 C12 H12B 111.3 . . ?
C11 C12 C13 102.50(11) . . ?
H12A C12 H12B 109.2 . . ?
C13 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
N1 C13 C12 101.41(10) . . ?
N1 C13 H13 109.5 . . ?
N1 C13 C21 112.88(10) . . ?
C12 C13 H13 109.5 . . ?
C21 C13 C12 113.76(10) . . ?
C21 C13 H13 109.5 . . ?
N1 C14 C15 120.47(11) . . ?
N1 C14 C19 120.44(12) . . ?
C15 C14 C19 119.09(12) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.36(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.63(13) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C20 120.27(13) . . ?
C18 C17 C16 119.16(12) . . ?
C18 C17 C20 120.53(12) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.80(12) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 119.95(13) . . ?
C18 C19 H19 120.0 . . ?
N3 C20 C17 178.75(14) . . ?
C22 C21 C13 121.00(10) . . ?
C22 C21 C26 117.74(11) . . ?
C26 C21 C13 121.21(11) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 C21 121.92(11) . . ?
C23 C22 H22 119.0 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.26(11) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 N4 120.38(11) . . ?
C23 C24 C25 117.90(11) . . ?
C25 C24 N4 121.71(11) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.03(11) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 H26 119.4 . . ?
C25 C26 C21 121.14(11) . . ?
C25 C26 H26 119.4 . . ?
C28 C27 N4 120.11(13) . . ?
C32 C27 N4 119.70(12) . . ?
C32 C27 C28 120.20(13) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 C27 119.30(15) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.57(14) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.98(14) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.94(17) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 C31 120.00(15) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 N4 121.59(11) . . ?
C38 C33 N4 119.37(11) . . ?
C38 C33 C34 119.01(11) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.06(12) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.69(12) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.40(12) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.72(13) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.10(13) . . ?
C37 C38 H38 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 N2 C11 C1 177.09(10) . . . . ?
N1 N2 C11 C12 -0.25(14) . . . . ?
N1 C13 C21 C22 -143.34(11) . . . . ?
N1 C13 C21 C26 39.31(15) . . . . ?
N1 C14 C15 C16 179.94(11) . . . . ?
N1 C14 C19 C18 179.83(11) . . . . ?
N2 N1 C13 C12 -6.79(12) . . . . ?
N2 N1 C13 C21 -128.89(10) . . . . ?
N2 N1 C14 C15 13.94(16) . . . . ?
N2 N1 C14 C19 -166.75(11) . . . . ?
N2 C11 C12 C13 -3.90(13) . . . . ?
N4 C24 C25 C26 179.58(11) . . . . ?
N4 C27 C28 C29 179.91(12) . . . . ?
N4 C27 C32 C31 -179.71(15) . . . . ?
N4 C33 C34 C35 178.57(12) . . . . ?
N4 C33 C38 C37 -177.56(14) . . . . ?
C1 C2 C3 C4 0.8(2) . . . . ?
C1 C11 C12 C13 178.86(11) . . . . ?
C2 C1 C10 C9 -2.55(18) . . . . ?
C2 C1 C11 N2 7.51(18) . . . . ?
C2 C1 C11 C12 -175.45(12) . . . . ?
C2 C3 C4 C5 176.14(13) . . . . ?
C2 C3 C4 C9 -2.2(2) . . . . ?
C3 C4 C5 C6 -176.79(13) . . . . ?
C3 C4 C9 C8 178.87(12) . . . . ?
C3 C4 C9 C10 1.27(18) . . . . ?
C4 C5 C6 C7 -1.9(2) . . . . ?
C4 C9 C10 C1 1.10(18) . . . . ?
C5 C4 C9 C8 0.45(18) . . . . ?
C5 C4 C9 C10 -177.14(12) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 C9 1.9(2) . . . . ?
C7 C8 C9 C4 -2.2(2) . . . . ?
C7 C8 C9 C10 175.36(13) . . . . ?
C8 C9 C10 C1 -176.44(12) . . . . ?
C9 C4 C5 C6 1.57(19) . . . . ?
C10 C1 C2 C3 1.6(2) . . . . ?
C10 C1 C11 N2 -169.75(12) . . . . ?
C10 C1 C11 C12 7.28(18) . . . . ?
C11 C1 C2 C3 -175.67(12) . . . . ?
C11 C1 C10 C9 174.74(11) . . . . ?
C11 C12 C13 N1 5.92(11) . . . . ?
C11 C12 C13 C21 127.40(11) . . . . ?
C12 C13 C21 C22 101.81(13) . . . . ?
C12 C13 C21 C26 -75.54(15) . . . . ?
C13 N1 N2 C11 4.76(13) . . . . ?
C13 N1 C14 C15 173.39(11) . . . . ?
C13 N1 C14 C19 -7.30(17) . . . . ?
C13 C21 C22 C23 -176.21(11) . . . . ?
C13 C21 C26 C25 176.43(11) . . . . ?
C14 N1 N2 C11 166.52(11) . . . . ?
C14 N1 C13 C12 -167.35(11) . . . . ?
C14 N1 C13 C21 70.55(14) . . . . ?
C14 C15 C16 C17 -0.05(19) . . . . ?
C15 C14 C19 C18 -0.85(17) . . . . ?
C15 C16 C17 C18 -0.28(18) . . . . ?
C15 C16 C17 C20 177.56(12) . . . . ?
C16 C17 C18 C19 0.03(18) . . . . ?
C17 C18 C19 C14 0.53(18) . . . . ?
C19 C14 C15 C16 0.62(18) . . . . ?
C20 C17 C18 C19 -177.80(11) . . . . ?
C21 C22 C23 C24 -0.45(18) . . . . ?
C22 C21 C26 C25 -1.00(18) . . . . ?
C22 C23 C24 N4 -179.37(11) . . . . ?
C22 C23 C24 C25 -0.57(17) . . . . ?
C23 C24 C25 C26 0.80(18) . . . . ?
C24 N4 C27 C28 68.99(17) . . . . ?
C24 N4 C27 C32 -110.94(15) . . . . ?
C24 N4 C33 C34 41.40(19) . . . . ?
C24 N4 C33 C38 -140.69(14) . . . . ?
C24 C25 C26 C21 0.00(19) . . . . ?
C26 C21 C22 C23 1.23(18) . . . . ?
C27 N4 C24 C23 18.19(18) . . . . ?
C27 N4 C24 C25 -160.56(12) . . . . ?
C27 N4 C33 C34 -135.66(13) . . . . ?
C27 N4 C33 C38 42.24(18) . . . . ?
C27 C28 C29 C30 -0.2(2) . . . . ?
C28 C27 C32 C31 0.4(2) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
C29 C30 C31 C32 -0.2(3) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C32 C27 C28 C29 -0.2(2) . . . . ?
C33 N4 C24 C23 -158.80(12) . . . . ?
C33 N4 C24 C25 22.46(19) . . . . ?
C33 N4 C27 C28 -113.85(14) . . . . ?
C33 N4 C27 C32 66.22(17) . . . . ?
C33 C34 C35 C36 -1.1(2) . . . . ?
C34 C33 C38 C37 0.4(2) . . . . ?
C34 C35 C36 C37 0.4(2) . . . . ?
C35 C36 C37 C38 0.7(2) . . . . ?
C36 C37 C38 C33 -1.1(2) . . . . ?
C38 C33 C34 C35 0.7(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 4.803
_oxdiff_exptl_absorpt_empirical_full_min 0.289
