# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_YCQ-2(YELLOW)_auto
_database_code_depnum_ccdc_archive 'CCDC 2128123'
loop_
_audit_author_name
_audit_author_address
ycq
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_chemical_formula_moiety         '0.5(C40 H30 N2)'
_chemical_formula_sum            'C20 H15 N'
_chemical_formula_weight         269.349
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
C 0.01370 0.00670 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom
N 0.02410 0.01340 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)' custom

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   8.9783(6)
_cell_length_b                   11.2080(6)
_cell_length_c                   15.2381(6)
_cell_angle_alpha                91.733(4)
_cell_angle_beta                 97.302(5)
_cell_angle_gamma                97.178(5)
_cell_volume                     1507.38(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6378
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      52.0130
_cell_measurement_theta_min      3.4010
_exptl_absorpt_coefficient_mu    0.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       block
_exptl_crystal_F_000             569.104
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.9803
_diffrn_reflns_Laue_measured_fraction_max 0.9803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13849
_diffrn_reflns_point_group_measured_fraction_full 0.9803
_diffrn_reflns_point_group_measured_fraction_max 0.9803
_diffrn_reflns_theta_full        51.9312
_diffrn_reflns_theta_max         51.93
_diffrn_reflns_theta_min         2.54
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9803
_diffrn_measured_fraction_theta_max 0.9803
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     41.00  76.00   0.50    0.80    --   55.66  38.00   0.00   70
  2  ω     84.00 110.00   0.50    0.80    --   55.66  38.00   0.00   52
  3  ω     79.00 122.00   0.50    0.80    --   55.66 125.00  90.00   86
  4  ω     84.00 129.00   0.50    0.80    --   55.66 125.00 -60.00   90
  5  ω     45.00 126.00   0.50    0.80    --   55.66  38.00-120.00  162
  6  ω    -15.00  29.00   0.50    0.80    --   55.66 -77.00 -90.00   88
  7  ω     44.00  79.00   0.50    0.80    --   55.66 -77.00 -90.00   70
  8  ω     45.00  70.00   0.50    0.80    --   55.66 -57.00  60.00   50
  9  ω    -13.00  18.00   0.50    0.80    --   55.66 -57.00  60.00   62
 10  ω     18.00  44.00   0.50    0.20    --   -0.78  38.00-180.00   52
 11  ω     32.00  65.00   0.50    0.20    --   -0.78  77.00 -90.00   66
 12  ω    -16.00  11.00   0.50    0.20    --   -0.78  77.00 -90.00   54
 13  ω    -66.00  15.00   0.50    0.80    --  -57.22  57.00 -90.00  162
 14  ω     32.00  90.00   0.50    0.80    --   55.66-125.00 -90.00  116
 15  ω     63.00  89.00   0.50    0.80    --   55.66-101.00 -69.00   52
 16  ω    -89.00 -48.00   0.50    0.80    --  -57.22 -57.00 -30.00   82
 17  ω   -127.00 -88.00   0.50    0.80    --  -57.22-125.00-120.00   78
 18  ω   -128.00 -95.00   0.50    0.80    --  -57.22-125.00  30.00   66
 19  ω   -129.00 -38.00   0.50    0.80    --  -57.22 -77.00 150.00  182
 20  ω   -106.00 -20.00   0.50    0.80    --  -57.22 125.00  30.00  172
 21  ω    -93.00   2.00   0.50    0.80    --  -57.22 101.00  34.00  190
;
_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      0.0575629000
_diffrn_orient_matrix_UB_12      -0.0295790000
_diffrn_orient_matrix_UB_13      0.0806531000
_diffrn_orient_matrix_UB_21      -0.0321235000
_diffrn_orient_matrix_UB_22      -0.1168539000
_diffrn_orient_matrix_UB_23      -0.0252512000
_diffrn_orient_matrix_UB_31      0.1365897000
_diffrn_orient_matrix_UB_32      0.0023741000
_diffrn_orient_matrix_UB_33      -0.0269310000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3607
_reflns_number_total             5021
_reflns_odcompleteness_completeness 81.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.2835
_refine_diff_density_min         -0.3502
_refine_diff_density_rms         0.0625
_refine_ls_d_res_high            0.8514
_refine_ls_d_res_low             15.0979
_refine_ls_goodness_of_fit_ref   1.0116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    52
_refine_ls_number_parameters     383
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0765
_refine_ls_R_factor_gt           0.0562
_refine_ls_restrained_S_all      1.0045
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1161P)²+0.0763P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1562
_refine_ls_wR_factor_ref         0.1754
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C00R, C00X, C00Y, C00W, C00H, C00E, C00C, C00F, C009, C005, C008
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00G(H00G), C00L(H00L), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C015(H015), C016(H016)
3.b Idealised Me refined as rotating group:
 C011(H01a,H01b,H01c), C012(H01g,H01h,H01i), C013(H01d,H01e,H01f), C014(H01j,
 H01k,H01l)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
N001 N 0.03068(17) 0.10586(13) 0.59829(10) 0.0461(4) Uani 1.000000 . .
N002 N 0.39468(18) 0.40886(14) 0.07761(11) 0.0489(4) Uani 1.000000 . .
C003 C 0.2078(2) 0.07953(15) 0.50091(12) 0.0418(4) Uani 1.000000 . .
C004 C 0.4518(2) 0.50719(17) 0.02963(12) 0.0461(5) Uani 1.000000 . .
C005 C 0.1541(2) 0.17951(16) 0.62433(12) 0.0438(4) Uani 1.000000 . U
C006 C 0.3107(2) 0.45031(17) 0.13173(13) 0.0467(5) Uani 1.000000 . .
C007 C 0.3916(2) 0.61571(17) 0.05718(13) 0.0468(5) Uani 1.000000 . .
C008 C 0.0551(2) 0.04120(15) 0.52155(12) 0.0424(4) Uani 1.000000 . U
C009 C 0.2718(2) 0.16890(16) 0.56815(12) 0.0447(5) Uani 1.000000 . U
C00A C 0.3044(2) 0.57932(17) 0.12554(13) 0.0481(5) Uani 1.000000 . .
C00B C 0.1671(2) 0.26756(16) 0.70049(13) 0.0463(5) Uani 1.000000 . .
C00C C 0.2893(2) 0.05075(16) 0.43556(13) 0.0467(5) Uani 1.000000 . U
C00D C 0.2258(2) 0.37413(16) 0.19172(13) 0.0479(5) Uani 1.000000 . .
C00E C 0.4367(2) 0.11100(17) 0.43442(13) 0.0494(5) Uani 1.000000 . U
C00F C 0.4148(2) 0.22646(17) 0.57022(14) 0.0530(5) Uani 1.000000 . U
C00G C 0.4009(2) 0.73192(18) 0.03136(14) 0.0554(5) Uani 1.000000 . .
C00H C 0.5016(2) 0.19919(17) 0.50334(14) 0.0538(5) Uani 1.000000 . U
C00I C 0.0865(2) 0.30882(17) 0.15869(15) 0.0545(5) Uani 1.000000 . .
C00J C 0.3284(2) 0.81601(18) 0.07556(16) 0.0592(6) Uani 1.000000 . .
C00K C 0.2152(2) 0.2341(2) 0.78583(14) 0.0573(5) Uani 1.000000 . .
C00L C 0.2345(2) 0.65845(18) 0.17017(14) 0.0565(5) Uani 1.000000 . .
C00M C 0.2477(2) 0.78025(18) 0.14715(15) 0.0576(6) Uani 1.000000 . .
C00N C 0.2835(3) 0.37406(19) 0.28140(14) 0.0586(6) Uani 1.000000 . .
C00O C 0.1332(2) 0.38354(18) 0.68477(14) 0.0576(6) Uani 1.000000 . .
C00P C 0.0073(3) 0.2418(2) 0.21719(19) 0.0681(7) Uani 1.000000 . .
C00Q C 0.2261(3) 0.3192(2) 0.85525(15) 0.0717(7) Uani 1.000000 . .
C00R C 0.5228(2) 0.08898(19) 0.36630(15) 0.0616(6) Uani 1.000000 . U
C00S C 0.0624(3) 0.2402(2) 0.30443(19) 0.0726(7) Uani 1.000000 . .
C00T C 0.1916(3) 0.4325(2) 0.84018(18) 0.0795(8) Uani 1.000000 . .
C00U C 0.1978(3) 0.3067(2) 0.33717(16) 0.0693(7) Uani 1.000000 . .
C00V C 0.1458(3) 0.4651(2) 0.75621(17) 0.0725(7) Uani 1.000000 . .
C00W C 0.6494(2) 0.2575(2) 0.50006(17) 0.0689(6) Uani 1.000000 . U
C00X C 0.6641(3) 0.1487(2) 0.36521(18) 0.0747(7) Uani 1.000000 . U
C00Y C 0.7281(3) 0.2330(2) 0.43340(19) 0.0771(7) Uani 1.000000 . U
C00Z C 0.1825(3) 0.8674(2) 0.19294(19) 0.0782(7) Uani 1.000000 . .
C010 C 0.3319(3) 0.9366(2) 0.0509(2) 0.0808(8) Uani 1.000000 . .
C011 C 0.2526(3) 0.1094(2) 0.80291(17) 0.0847(8) Uani 1.000000 . .
C012 C 0.0227(3) 0.3097(3) 0.06356(18) 0.0843(8) Uani 1.000000 . .
C013 C 0.0837(4) 0.4217(2) 0.59331(18) 0.0896(9) Uani 1.000000 . .
C014 C 0.4350(3) 0.4421(3) 0.31690(19) 0.0948(9) Uani 1.000000 . .
C015 C 0.1940(3) 0.9831(3) 0.1691(2) 0.0986(10) Uani 1.000000 . .
C016 C 0.2672(3) 1.0180(2) 0.0962(3) 0.1033(10) Uani 1.000000 . .
H00G H 0.4545(2) 0.75534(18) -0.01495(14) 0.0665(6) Uiso 1.000000 R .
H00L H 0.1789(2) 0.63276(18) 0.21516(14) 0.0678(6) Uiso 1.000000 R .
H00U H 0.2329(3) 0.3068(2) 0.39728(16) 0.0832(8) Uiso 1.000000 R .
H00S H 0.0079(3) 0.1938(2) 0.34209(19) 0.0871(9) Uiso 1.000000 R .
H00P H -0.0854(3) 0.1970(2) 0.19618(19) 0.0817(8) Uiso 1.000000 R .
H010 H 0.3795(3) 0.9608(2) 0.0025(2) 0.0969(9) Uiso 1.000000 R .
H016 H 0.2715(3) 1.0971(2) 0.0789(3) 0.1240(12) Uiso 1.000000 R .
H015 H 0.1531(3) 1.0398(3) 0.2013(2) 0.1184(12) Uiso 1.000000 R .
H00Z H 0.1307(3) 0.8449(2) 0.24022(19) 0.0939(9) Uiso 1.000000 R .
H00V H 0.1229(3) 0.5428(2) 0.74703(17) 0.0870(8) Uiso 1.000000 R .
H00T H 0.1992(3) 0.4883(2) 0.88751(18) 0.0954(9) Uiso 1.000000 R .
H00Q H 0.2573(3) 0.2987(2) 0.91275(15) 0.0861(8) Uiso 1.000000 R .
H00W H 0.6935(2) 0.3139(2) 0.54481(17) 0.0827(8) Uiso 1.000000 R .
H00Y H 0.8255(3) 0.2723(2) 0.43279(19) 0.0925(9) Uiso 1.000000 R .
H00X H 0.7183(3) 0.1335(2) 0.31889(18) 0.0897(8) Uiso 1.000000 R .
H00R H 0.4823(2) 0.03233(19) 0.32094(15) 0.0739(7) Uiso 1.000000 R .
H00C H 0.2480(2) -0.00822(16) 0.39198(13) 0.0560(6) Uiso 1.000000 R .
H00F H 0.4550(2) 0.28339(17) 0.61545(14) 0.0636(6) Uiso 1.000000 R .
H01a H 0.1700(10) 0.0515(2) 0.7764(11) 0.1270(12) Uiso 1.000000 GR .
H01b H 0.3425(13) 0.0974(7) 0.7776(12) 0.1270(12) Uiso 1.000000 GR .
H01c H 0.269(2) 0.0995(6) 0.86561(18) 0.1270(12) Uiso 1.000000 GR .
H01g H 0.0433(19) 0.3893(5) 0.0427(4) 0.1264(12) Uiso 1.000000 GR .
H01h H 0.0684(16) 0.2543(13) 0.0295(3) 0.1264(12) Uiso 1.000000 GR .
H01i H -0.0848(4) 0.2860(17) 0.0572(2) 0.1264(12) Uiso 1.000000 GR .
H01d H 0.1678(7) 0.4278(18) 0.5599(5) 0.1343(13) Uiso 1.000000 GR .
H01e H 0.0039(17) 0.3632(10) 0.5644(6) 0.1343(13) Uiso 1.000000 GR .
H01f H 0.048(2) 0.4985(9) 0.59704(19) 0.1343(13) Uiso 1.000000 GR .
H01j H 0.5138(3) 0.3998(10) 0.2992(12) 0.1422(14) Uiso 1.000000 GR .
H01k H 0.4435(10) 0.5211(7) 0.2938(11) 0.1422(14) Uiso 1.000000 GR .
H01l H 0.4446(10) 0.4488(17) 0.3804(2) 0.1422(14) Uiso 1.000000 GR .


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 1.307(2) . ?
N001 C008 1.412(2) . ?
N002 C004 1.419(2) . ?
N002 C006 1.299(2) . ?
C003 C008 1.461(2) . ?
C003 C009 1.424(2) . ?
C003 C00C 1.362(3) . ?
C004 C004 1.348(4) 2_665 ?
C004 C007 1.463(3) . ?
C005 C009 1.455(3) . ?
C005 C00B 1.484(2) . ?
C006 C00A 1.460(3) . ?
C006 C00D 1.486(3) . ?
C007 C00A 1.420(3) . ?
C007 C00G 1.368(3) . ?
C008 C008 1.354(3) 2_556 ?
C009 C00F 1.359(3) . ?
C00A C00L 1.362(3) . ?
C00B C00K 1.395(3) . ?
C00B C00O 1.393(3) . ?
C00C C00E 1.411(3) . ?
C00D C00I 1.394(3) . ?
C00D C00N 1.399(3) . ?
C00E C00H 1.434(3) . ?
C00E C00R 1.404(3) . ?
C00F C00H 1.408(3) . ?
C00G C00J 1.411(3) . ?
C00H C00W 1.412(3) . ?
C00I C00P 1.390(3) . ?
C00I C012 1.490(3) . ?
C00J C00M 1.425(3) . ?
C00J C010 1.411(3) . ?
C00K C00Q 1.389(3) . ?
C00K C011 1.499(3) . ?
C00L C00M 1.414(3) . ?
C00M C00Z 1.410(3) . ?
C00N C00U 1.395(3) . ?
C00N C014 1.501(3) . ?
C00O C00V 1.384(3) . ?
C00O C013 1.500(3) . ?
C00P C00S 1.360(3) . ?
C00Q C00T 1.363(3) . ?
C00R C00X 1.361(3) . ?
C00S C00U 1.371(3) . ?
C00T C00V 1.368(3) . ?
C00W C00Y 1.349(3) . ?
C00X C00Y 1.398(3) . ?
C00Z C015 1.352(4) . ?
C010 C016 1.357(4) . ?
C015 C016 1.403(4) . ?

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
C008 N001 C005 107.35(15) . . ?
C006 N002 C004 107.17(16) . . ?
C009 C003 C008 104.87(15) . . ?
C00C C003 C008 134.96(17) . . ?
C00C C003 C009 120.15(16) . . ?
C004 C004 N002 120.9(2) 2_665 . ?
C007 C004 N002 109.36(15) . . ?
C009 C005 N001 112.59(16) . . ?
C00B C005 N001 122.64(16) . . ?
C00B C005 C009 124.70(15) . . ?
C00A C006 N002 112.93(16) . . ?
C00D C006 N002 123.73(17) . . ?
C00D C006 C00A 123.31(17) . . ?
C00A C007 C004 104.95(16) . . ?
C00G C007 C004 135.04(18) . . ?
C00G C007 C00A 120.00(18) . . ?
C003 C008 N001 109.54(15) . . ?
C008 C008 N001 120.9(2) 2_556 . ?
C008 C008 C003 129.6(2) 2_556 . ?
C005 C009 C003 105.64(15) . . ?
C00F C009 C003 121.75(17) . . ?
C00F C009 C005 132.60(17) . . ?
C007 C00A C006 105.49(16) . . ?
C00L C00A C006 132.54(18) . . ?
C00L C00A C007 121.96(18) . . ?
C00K C00B C005 119.93(17) . . ?
C00O C00B C005 118.87(17) . . ?
C00O C00B C00K 121.19(18) . . ?
C00E C00C C003 119.57(17) . . ?
C00I C00D C006 119.49(18) . . ?
C00N C00D C006 119.33(17) . . ?
C00N C00D C00I 121.10(18) . . ?
C00H C00E C00C 119.98(17) . . ?
C00R C00E C00C 121.91(19) . . ?
C00R C00E C00H 118.10(18) . . ?
C00H C00F C009 119.45(18) . . ?
C00J C00G C007 119.45(19) . . ?
C00F C00H C00E 119.06(17) . . ?
C00W C00H C00E 118.38(19) . . ?
C00W C00H C00F 122.55(19) . . ?
C00P C00I C00D 118.1(2) . . ?
C012 C00I C00D 121.62(19) . . ?
C012 C00I C00P 120.3(2) . . ?
C00M C00J C00G 120.18(18) . . ?
C010 C00J C00G 122.0(2) . . ?
C010 C00J C00M 117.8(2) . . ?
C00Q C00K C00B 118.1(2) . . ?
C011 C00K C00B 121.32(19) . . ?
C011 C00K C00Q 120.6(2) . . ?
C00M C00L C00A 119.06(19) . . ?
C00L C00M C00J 119.22(19) . . ?
C00Z C00M C00J 119.0(2) . . ?
C00Z C00M C00L 121.8(2) . . ?
C00U C00N C00D 118.2(2) . . ?
C014 C00N C00D 121.3(2) . . ?
C014 C00N C00U 120.5(2) . . ?
C00V C00O C00B 118.5(2) . . ?
C013 C00O C00B 121.92(19) . . ?
C013 C00O C00V 119.6(2) . . ?
C00S C00P C00I 121.5(2) . . ?
C00T C00Q C00K 120.8(2) . . ?
C00X C00R C00E 121.4(2) . . ?
C00U C00S C00P 120.3(2) . . ?
C00V C00T C00Q 120.7(2) . . ?
C00S C00U C00N 120.8(2) . . ?
C00T C00V C00O 120.6(2) . . ?
C00Y C00W C00H 121.4(2) . . ?
C00Y C00X C00R 120.3(2) . . ?
C00X C00Y C00W 120.4(2) . . ?
C015 C00Z C00M 121.0(3) . . ?
C016 C010 C00J 121.6(3) . . ?
C016 C015 C00Z 120.4(3) . . ?
C015 C016 C010 120.1(3) . . ?


_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 2.950
_oxdiff_exptl_absorpt_empirical_full_min 0.406
loop_
_restr_RIGU_atom_site_label_1
_restr_RIGU_atom_site_label_2
_restr_RIGU_target_weight_param
_restr_RIGU_U13_diff
_restr_RIGU_U23_diff
_restr_RIGU_U33_diff
C005 C009 0.004000 0.000245 0.001911 0.002303
C005 C00F 0.004000 0.000952 -0.003432 -0.001666
C009 C00F 0.004000 -0.000355 -0.003674 0.001753
C009 C00H 0.004000 0.003318 -0.008314 -0.001722
C00C C00E 0.004000 0.004267 0.004374 0.000035
C00C C00H 0.004000 0.003352 0.006763 -0.002829
C00C C00R 0.004000 0.005499 0.002570 -0.001770
C00E C00F 0.004000 0.004622 0.009630 0.005289
C00E C00H 0.004000 0.001277 0.005912 0.001007
C00E C00R 0.004000 0.002361 0.001659 -0.000981
C00E C00W 0.004000 0.000603 0.005647 0.003146
C00E C00X 0.004000 0.007153 0.000966 -0.002102
C00F C00H 0.004000 0.003690 -0.006952 -0.002995
C00F C00W 0.004000 0.003070 -0.009578 -0.003219
C00H C00R 0.004000 0.002147 -0.008300 0.003428
C00H C00W 0.004000 -0.000214 -0.002498 -0.000124
C00H C00Y 0.004000 0.004429 -0.006299 0.002597
C00R C00X 0.004000 0.006213 0.006824 -0.001719
C00R C00Y 0.004000 0.006024 0.015309 0.001160
C00W C00X 0.004000 0.006007 -0.018871 -0.000419
C00W C00Y 0.004000 0.003485 -0.009233 0.003396
C00X C00Y 0.004000 0.003589 0.013354 0.003958

####################################################################### 
# 
# 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_ycq-1(red)_auto
_database_code_depnum_ccdc_archive 'CCDC 2128125'
loop_
_audit_author_name
_audit_author_address
ycq
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H13 N S'
_chemical_formula_sum            'C19 H13 N S'
_chemical_formula_weight         287.36
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 '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                   11.8893(9)
_cell_length_b                   6.3212(5)
_cell_length_c                   18.6664(15)
_cell_angle_alpha                90
_cell_angle_beta                 92.734(7)
_cell_angle_gamma                90
_cell_volume                     1401.27(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9516
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      60.3760
_cell_measurement_theta_min      3.6820
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    1.284
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17389
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.782
_diffrn_reflns_theta_min         3.753
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     59.00 147.00   0.50    0.24    --   73.50  57.00-150.00  176
  2  ω     76.00 147.00   0.50    0.24    --   73.50  57.00-180.00  142
  3  ω     79.00 129.00   0.50    0.24    --   73.50 125.00  60.00  100
  4  ω    118.00 147.00   0.50    0.24    --   73.50 125.00 120.00   58
  5  ω     95.00 121.00   0.50    0.24    --   73.50  93.00  42.00   52
  6  ω    -31.00  12.00   0.50    0.06    --   -0.70  93.00  42.00   86
  7  ω    -53.00  -2.00   0.50    0.24    --  -74.91  93.00  42.00  102
  8  ω    -87.00 -61.00   0.50    0.24    --  -74.91  93.00  42.00   52
  9  ω   -102.00 -30.00   0.50    0.24    --  -74.91 125.00-180.00  144
 10  ω     15.00  65.00   0.50    0.06    --   -0.70  38.00-150.00  100
 11  ω    -65.00  -1.00   0.50    0.24    --  -74.91  38.00   0.00  128
 12  ω    -61.00 -34.00   0.50    0.24    --  -74.91  38.00  30.00   54
 13  ω    -89.00  -8.00   0.50    0.24    --  -74.91  57.00 150.00  162
 14  ω     14.00  69.00   0.50    0.06    --   -0.70  77.00  90.00  110
 15  ω   -147.00-112.00   0.50    0.24    --  -74.91 -99.00  30.00   70
 16  ω   -140.00-115.00   0.50    0.24    --  -74.91 -93.00 -69.00   50
 17  ω   -127.00-101.00   0.50    0.24    --  -74.91 -99.00-120.00   52
 18  ω    -26.00  30.00   0.50    0.06    --   -0.70 -93.00 -69.00  112
 19  ω     20.00 105.00   0.50    0.24    --   73.50-125.00  60.00  170
 20  ω     67.00  96.00   0.50    0.24    --   73.50 -99.00 120.00   58
 21  ω     57.00 110.00   0.50    0.24    --   73.50-125.00 150.00  106
 22  ω      1.00  30.00   0.50    0.24    --   73.50 -99.00 120.00   58
 23  ω      2.00  69.00   0.50    0.24    --   73.50 -38.00  90.00  134
 24  ω     25.00  96.00   0.50    0.24    --   73.50-125.00 -60.00  142
 25  ω     64.00  91.00   0.50    0.24    --   73.50 -93.00 -69.00   54
 26  ω     15.00  41.00   0.50    0.24    --   73.50 -93.00 -69.00   52
;
_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      -0.0426489000
_diffrn_orient_matrix_UB_12      -0.0223171000
_diffrn_orient_matrix_UB_13      0.0646448000
_diffrn_orient_matrix_UB_21      -0.0737162000
_diffrn_orient_matrix_UB_22      0.1556409000
_diffrn_orient_matrix_UB_23      -0.0154947000
_diffrn_orient_matrix_UB_31      -0.0740685000
_diffrn_orient_matrix_UB_32      -0.1417662000
_diffrn_orient_matrix_UB_33      -0.0271794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2508
_reflns_number_total             3194
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0415
_refine_ls_restrained_S_all      1.086
_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)+(0.0499P)²+0.3110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1151
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C008(H008), C00B(H00B), C00C(H00C), C00D(H00D), C00F(H00F), C00G(H00G),
 C00H(H00H), C00I(H00I), C00J(H00J), C00K(H00K)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00E,H00L)
;
_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
S001 S 0.87310(5) 1.10247(8) 0.38197(3) 0.0726(2) Uani 1 1 d . . . . .
N002 N 0.57571(10) 0.24528(19) 0.47938(7) 0.0397(3) Uani 1 1 d . . . . .
C003 C 0.47852(12) 0.0304(2) 0.39559(7) 0.0375(3) Uani 1 1 d . . . . .
C004 C 0.58281(12) 0.3329(2) 0.41580(8) 0.0384(3) Uani 1 1 d . . . . .
C005 C 0.52195(12) 0.2086(2) 0.35946(8) 0.0394(3) Uani 1 1 d . . . . .
C006 C 0.51193(12) 0.0613(2) 0.47131(8) 0.0379(3) Uani 1 1 d . . . . .
C007 C 0.64934(12) 0.5251(2) 0.40801(8) 0.0396(3) Uani 1 1 d . . . . .
C008 C 0.41979(12) -0.1248(2) 0.35901(8) 0.0413(3) Uani 1 1 d . . . . .
H008 H 0.391650 -0.240146 0.383398 0.050 Uiso 1 1 calc R U . . .
C009 C 0.40232(13) -0.1084(2) 0.28393(8) 0.0423(3) Uani 1 1 d . . . . .
C00A C 0.44294(13) 0.0721(3) 0.24773(8) 0.0449(4) Uani 1 1 d . . . . .
C00B C 0.68743(13) 0.6383(2) 0.46804(8) 0.0444(4) Uani 1 1 d . . . . .
H00B H 0.666881 0.594205 0.513108 0.053 Uiso 1 1 calc R U . . .
C00C C 0.50225(13) 0.2311(3) 0.28710(8) 0.0462(4) Uani 1 1 d . . . . .
H00C H 0.527776 0.350752 0.263847 0.055 Uiso 1 1 calc R U . . .
C00D C 0.75481(14) 0.8143(3) 0.46274(9) 0.0478(4) Uani 1 1 d . . . . .
H00D H 0.779194 0.886401 0.504040 0.057 Uiso 1 1 calc R U . . .
C00E C 0.78646(14) 0.8844(2) 0.39665(9) 0.0488(4) Uani 1 1 d . . . . .
C00F C 0.34364(14) -0.2648(3) 0.24300(9) 0.0505(4) Uani 1 1 d . . . . .
H00F H 0.316849 -0.384210 0.265764 0.061 Uiso 1 1 calc R U . . .
C00G C 0.42257(16) 0.0880(3) 0.17278(9) 0.0578(5) Uani 1 1 d . . . . .
H00G H 0.448677 0.205472 0.148572 0.069 Uiso 1 1 calc R U . . .
C00H C 0.36539(16) -0.0656(3) 0.13555(9) 0.0623(5) Uani 1 1 d . . . . .
H00H H 0.352628 -0.052208 0.086221 0.075 Uiso 1 1 calc R U . . .
C00I C 0.32567(16) -0.2433(3) 0.17061(10) 0.0605(5) Uani 1 1 d . . . . .
H00I H 0.286736 -0.347735 0.144563 0.073 Uiso 1 1 calc R U . . .
C00J C 0.68066(18) 0.5991(3) 0.34178(10) 0.0623(5) Uani 1 1 d . . . . .
H00J H 0.655974 0.527985 0.300334 0.075 Uiso 1 1 calc R U . . .
C00K C 0.74719(19) 0.7746(3) 0.33635(10) 0.0697(6) Uani 1 1 d . . . . .
H00K H 0.766369 0.821070 0.291261 0.084 Uiso 1 1 calc R U . . .
C00L C 0.88949(18) 1.2254(3) 0.46731(12) 0.0705(6) Uani 1 1 d . . . . .
H00A H 0.929042 1.356813 0.462795 0.106 Uiso 1 1 calc R U . . .
H00E H 0.931586 1.133992 0.499710 0.106 Uiso 1 1 calc R U . . .
H00L H 0.816705 1.252040 0.485581 0.106 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
S001 C00E 1.7504(16) . ?
S001 C00L 1.775(2) . ?
N002 C004 1.3159(18) . ?
N002 C006 1.3928(18) . ?
C003 C005 1.4225(19) . ?
C003 C006 1.463(2) . ?
C003 C008 1.368(2) . ?
C004 C005 1.474(2) . ?
C004 C007 1.461(2) . ?
C005 C00C 1.367(2) . ?
C006 C006 1.363(3) 3_656 ?
C007 C00B 1.387(2) . ?
C007 C00J 1.389(2) . ?
C008 H008 0.9300 . ?
C008 C009 1.411(2) . ?
C009 C00A 1.422(2) . ?
C009 C00F 1.413(2) . ?
C00A C00C 1.414(2) . ?
C00A C00G 1.412(2) . ?
C00B H00B 0.9300 . ?
C00B C00D 1.377(2) . ?
C00C H00C 0.9300 . ?
C00D H00D 0.9300 . ?
C00D C00E 1.380(2) . ?
C00E C00K 1.384(3) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.365(2) . ?
C00G H00G 0.9300 . ?
C00G C00H 1.358(3) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.394(3) . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00J C00K 1.369(2) . ?
C00K H00K 0.9300 . ?
C00L H00A 0.9600 . ?
C00L H00E 0.9600 . ?
C00L H00L 0.9600 . ?

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
C00E S001 C00L 104.16(9) . . ?
C004 N002 C006 108.17(12) . . ?
C005 C003 C006 105.34(12) . . ?
C008 C003 C005 121.30(13) . . ?
C008 C003 C006 133.35(13) . . ?
N002 C004 C005 111.65(13) . . ?
N002 C004 C007 119.87(13) . . ?
C007 C004 C005 128.43(13) . . ?
C003 C005 C004 105.09(12) . . ?
C00C C005 C003 120.12(14) . . ?
C00C C005 C004 134.79(14) . . ?
N002 C006 C003 109.70(12) . . ?
C006 C006 N002 121.50(17) 3_656 . ?
C006 C006 C003 128.80(17) 3_656 . ?
C00B C007 C004 120.41(13) . . ?
C00B C007 C00J 117.01(14) . . ?
C00J C007 C004 122.54(14) . . ?
C003 C008 H008 120.3 . . ?
C003 C008 C009 119.36(14) . . ?
C009 C008 H008 120.3 . . ?
C008 C009 C00A 119.61(14) . . ?
C008 C009 C00F 122.06(14) . . ?
C00F C009 C00A 118.33(14) . . ?
C00C C00A C009 119.72(14) . . ?
C00G C00A C009 118.82(15) . . ?
C00G C00A C00C 121.46(15) . . ?
C007 C00B H00B 119.1 . . ?
C00D C00B C007 121.83(15) . . ?
C00D C00B H00B 119.1 . . ?
C005 C00C C00A 119.82(14) . . ?
C005 C00C H00C 120.1 . . ?
C00A C00C H00C 120.1 . . ?
C00B C00D H00D 119.7 . . ?
C00B C00D C00E 120.53(15) . . ?
C00E C00D H00D 119.7 . . ?
C00D C00E S001 125.49(13) . . ?
C00D C00E C00K 118.05(15) . . ?
C00K C00E S001 116.46(13) . . ?
C009 C00F H00F 119.5 . . ?
C00I C00F C009 121.04(16) . . ?
C00I C00F H00F 119.5 . . ?
C00A C00G H00G 119.5 . . ?
C00H C00G C00A 120.93(16) . . ?
C00H C00G H00G 119.5 . . ?
C00G C00H H00H 119.7 . . ?
C00G C00H C00I 120.59(17) . . ?
C00I C00H H00H 119.7 . . ?
C00F C00I C00H 120.30(17) . . ?
C00F C00I H00I 119.9 . . ?
C00H C00I H00I 119.9 . . ?
C007 C00J H00J 119.4 . . ?
C00K C00J C007 121.26(17) . . ?
C00K C00J H00J 119.4 . . ?
C00E C00K H00K 119.3 . . ?
C00J C00K C00E 121.30(17) . . ?
C00J C00K H00K 119.3 . . ?
S001 C00L H00A 109.5 . . ?
S001 C00L H00E 109.5 . . ?
S001 C00L H00L 109.5 . . ?
H00A C00L H00E 109.5 . . ?
H00A C00L H00L 109.5 . . ?
H00E C00L H00L 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C00E C00K C00J 178.69(17) . . . . ?
N002 C004 C005 C003 -1.38(16) . . . . ?
N002 C004 C005 C00C 178.75(16) . . . . ?
N002 C004 C007 C00B -12.2(2) . . . . ?
N002 C004 C007 C00J 165.53(16) . . . . ?
C003 C005 C00C C00A -2.9(2) . . . . ?
C003 C008 C009 C00A -1.9(2) . . . . ?
C003 C008 C009 C00F 179.17(15) . . . . ?
C004 N002 C006 C003 1.21(16) . . . . ?
C004 N002 C006 C006 -178.50(17) . . . 3_656 ?
C004 C005 C00C C00A 176.99(15) . . . . ?
C004 C007 C00B C00D 176.81(14) . . . . ?
C004 C007 C00J C00K -177.11(18) . . . . ?
C005 C003 C006 N002 -2.04(15) . . . . ?
C005 C003 C006 C006 177.65(19) . . . 3_656 ?
C005 C003 C008 C009 0.2(2) . . . . ?
C005 C004 C007 C00B 170.62(14) . . . . ?
C005 C004 C007 C00J -11.6(2) . . . . ?
C006 N002 C004 C005 0.10(16) . . . . ?
C006 N002 C004 C007 -177.52(12) . . . . ?
C006 C003 C005 C004 1.98(15) . . . . ?
C006 C003 C005 C00C -178.13(14) . . . . ?
C006 C003 C008 C009 -179.34(15) . . . . ?
C007 C004 C005 C003 175.99(14) . . . . ?
C007 C004 C005 C00C -3.9(3) . . . . ?
C007 C00B C00D C00E 0.2(2) . . . . ?
C007 C00J C00K C00E 0.5(3) . . . . ?
C008 C003 C005 C004 -177.71(13) . . . . ?
C008 C003 C005 C00C 2.2(2) . . . . ?
C008 C003 C006 N002 177.59(15) . . . . ?
C008 C003 C006 C006 -2.7(3) . . . 3_656 ?
C008 C009 C00A C00C 1.2(2) . . . . ?
C008 C009 C00A C00G -178.65(15) . . . . ?
C008 C009 C00F C00I 178.60(16) . . . . ?
C009 C00A C00C C005 1.2(2) . . . . ?
C009 C00A C00G C00H -0.1(3) . . . . ?
C009 C00F C00I C00H 0.1(3) . . . . ?
C00A C009 C00F C00I -0.4(2) . . . . ?
C00A C00G C00H C00I -0.1(3) . . . . ?
C00B C007 C00J C00K 0.7(3) . . . . ?
C00B C00D C00E S001 -179.04(13) . . . . ?
C00B C00D C00E C00K 0.9(3) . . . . ?
C00C C00A C00G C00H -179.92(18) . . . . ?
C00D C00E C00K C00J -1.3(3) . . . . ?
C00F C009 C00A C00C -179.83(15) . . . . ?
C00F C009 C00A C00G 0.3(2) . . . . ?
C00G C00A C00C C005 -178.95(16) . . . . ?
C00G C00H C00I C00F 0.1(3) . . . . ?
C00J C007 C00B C00D -1.0(2) . . . . ?
C00L S001 C00E C00D -8.50(18) . . . . ?
C00L S001 C00E C00K 171.56(16) . . . . ?

_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 1.734
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_ycq-20191111
_database_code_depnum_ccdc_archive 'CCDC 2128126'
loop_
_audit_author_name
_audit_author_address
ycq
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2019-11-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H22 N2'
_chemical_formula_sum            'C36 H22 N2'
_chemical_formula_weight         482.55
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHN
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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 0.0253 0.0135 '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                   12.4695(8)
_cell_length_b                   5.8013(3)
_cell_length_c                   17.3780(10)
_cell_angle_alpha                90
_cell_angle_beta                 101.414(6)
_cell_angle_gamma                90
_cell_volume                     1232.25(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2426
_cell_measurement_temperature    299.22(19)
_cell_measurement_theta_max      57.6510
_cell_measurement_theta_min      3.4530
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52010
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9039
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         60.545
_diffrn_reflns_theta_min         3.488
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.22(19)
_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 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00 -39.00   0.50    0.60    --   -1.41 -18.00  48.00   64
  2  ω    -34.00  14.00   0.50    0.60    --   -1.41 -18.00  48.00   96
  3  ω      1.00  26.00   0.50    2.40    --   72.34 -18.00  48.00   50
  4  ω      0.00  43.00   0.50    2.40    --   72.34 -38.00  90.00   86
  5  ω      1.00  63.00   0.50    2.40    --   72.34 -57.00-120.00  124
  6  ω     68.00  96.00   0.50    2.40    --   72.34 -77.00-120.00   56
  7  ω     43.00 108.00   0.50    2.40    --   72.34-125.00-120.00  130
  8  ω     17.00  59.00   0.50    2.40    --   72.34 -77.00-120.00   84
  9  ω     57.00 136.00   0.50    2.40    --   72.34  18.00-143.00  158
 10  ω     40.00  70.00   0.50    0.60    --   -1.41  38.00-150.00   60
 11  ω     20.00  45.00   0.50    0.60    --   -1.41  18.00-143.00   50
 12  ω     10.00  35.00   0.50    0.60    --   -1.41  38.00-150.00   50
 13  ω    -26.00  -1.00   0.50    2.40    --  -75.15  18.00-143.00   50
 14  ω    -26.00  -1.00   0.50    2.40    --  -75.15  19.00-180.00   50
 15  ω    -42.00  -5.00   0.50    2.40    --  -75.15  38.00 -30.00   74
 16  ω    -28.00  -2.00   0.50    2.40    --  -75.15  38.00   0.00   52
 17  ω    -66.00  -6.00   0.50    2.40    --  -75.15  57.00   0.00  120
 18  ω   -146.00 -71.00   0.50    2.40    --  -75.15 -18.00  48.00  150
;
_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      -0.0348030000
_diffrn_orient_matrix_UB_12      0.0363363000
_diffrn_orient_matrix_UB_13      -0.0769642000
_diffrn_orient_matrix_UB_21      -0.1031689000
_diffrn_orient_matrix_UB_22      -0.0389979000
_diffrn_orient_matrix_UB_23      0.0078963000
_diffrn_orient_matrix_UB_31      -0.0122712000
_diffrn_orient_matrix_UB_32      0.2246143000
_diffrn_orient_matrix_UB_33      0.0138182000
_diffrn_oxdiff_digest_frames     
;
01e5f25597962cb53dc4c9cc56247b967d00030662d
;
_diffrn_oxdiff_digest_hkl        
;
01e9d0dd0db28c3d29d169c03e3c7c0009f8b2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1785
_reflns_number_total             2730
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_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         0.223
_refine_diff_density_min         -0.181
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2730
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0617
_refine_ls_restrained_S_all      1.009
_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)+(0.1205P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1756
_refine_ls_wR_factor_ref         0.2001
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H009(0.068) H00A(0.066) H00B(0.073) H00C(0.08) H00D(0.078)
 H00E(0.079) H00F(0.084) H00G(0.092) H00H(0.09) H00I(0.098) H00J(0.107)
 Fixed X: H009(0.486267) H00A(0.691839) H00B(0.685318) H00C(0.635799)
 H00D(0.639568) H00E(0.488196) H00F(0.537629) H00G(0.738356) H00H(0.861729)
 H00I(0.792933) H00J(0.889775)
 Fixed Y: H009(1.083192) H00A(0.401316) H00B(0.373499) H00C(0.521899)
 H00D(0.469046) H00E(1.05491) H00F(0.864299) H00G(0.18528) H00H(-0.032764)
 H00I(0.328876) H00J(0.042151)
 Fixed Z: H009(0.33321) H00A(0.374449) H00B(0.230933) H00C(0.108102)
 H00D(0.655223) H00E(0.18985) H00F(0.087388) H00G(0.728876) H00H(0.678811)
 H00I(0.480108) H00J(0.554267)
;
_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 0.58515(14) 0.7597(3) 0.54721(10) 0.0576(5) Uani 1 1 d . . . . .
C002 C 0.70396(17) 0.4294(3) 0.55896(12) 0.0552(5) Uani 1 1 d . U . . .
C003 C 0.63888(17) 0.6099(3) 0.51284(12) 0.0543(5) Uani 1 1 d . . . . .
C004 C 0.62310(17) 0.6530(3) 0.42786(11) 0.0525(5) Uani 1 1 d . . . . .
C005 C 0.55936(17) 0.8353(3) 0.27680(12) 0.0549(5) Uani 1 1 d . . . . .
C006 C 0.55857(17) 0.8564(3) 0.41468(12) 0.0540(5) Uani 1 1 d . . . . .
C007 C 0.53259(18) 0.9149(3) 0.49058(13) 0.0564(5) Uani 1 1 d . . . . .
C008 C 0.61904(17) 0.6253(3) 0.28909(12) 0.0542(5) Uani 1 1 d . . . . .
C009 C 0.52752(17) 0.9486(3) 0.34096(12) 0.0570(5) Uani 1 1 d . . . . .
H009 H 0.486267 1.083192 0.333210 0.068 Uiso 1 1 calc R . . . .
C00A C 0.65151(17) 0.5370(3) 0.36587(12) 0.0553(5) Uani 1 1 d . . . . .
H00A H 0.691839 0.401316 0.374449 0.066 Uiso 1 1 calc R . . . .
C00B C 0.64636(19) 0.5111(3) 0.22351(12) 0.0605(6) Uani 1 1 d . . . . .
H00B H 0.685318 0.373499 0.230933 0.073 Uiso 1 1 calc R . . . .
C00C C 0.6167(2) 0.5988(4) 0.15039(14) 0.0669(6) Uani 1 1 d . . . . .
H00C H 0.635799 0.521899 0.108102 0.080 Uiso 1 1 calc R . . . .
C00D C 0.6898(2) 0.3835(3) 0.63410(13) 0.0651(6) Uani 1 1 d . U . . .
H00D H 0.639568 0.469046 0.655223 0.078 Uiso 1 1 calc R . . . .
C00E C 0.5286(2) 0.9195(3) 0.19919(13) 0.0656(6) Uani 1 1 d . . . . .
H00E H 0.488196 1.054910 0.189850 0.079 Uiso 1 1 calc R . . . .
C00F C 0.5575(2) 0.8050(4) 0.13793(14) 0.0702(6) Uani 1 1 d . . . . .
H00F H 0.537629 0.864299 0.087388 0.084 Uiso 1 1 calc R . . . .
C00G C 0.7489(2) 0.2130(4) 0.67819(15) 0.0763(7) Uani 1 1 d . U . . .
H00G H 0.738356 0.185280 0.728876 0.092 Uiso 1 1 calc R . . . .
C00H C 0.8228(2) 0.0839(4) 0.64883(15) 0.0753(7) Uani 1 1 d . U . . .
H00H H 0.861729 -0.032764 0.678811 0.090 Uiso 1 1 calc R . . . .
C00I C 0.7807(2) 0.2996(4) 0.53028(15) 0.0813(8) Uani 1 1 d . U . . .
H00I H 0.792933 0.328876 0.480108 0.098 Uiso 1 1 calc R . . . .
C00J C 0.8391(2) 0.1282(5) 0.57473(16) 0.0890(9) Uani 1 1 d . U . . .
H00J H 0.889775 0.042151 0.554267 0.107 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 1.311(2) . ?
N001 C007 1.398(3) . ?
C002 C003 1.463(3) . ?
C002 C00D 1.378(3) . ?
C002 C00I 1.385(3) . ?
C003 C004 1.472(3) . ?
C004 C006 1.421(3) . ?
C004 C00A 1.375(2) . ?
C005 C008 1.422(3) . ?
C005 C009 1.417(3) . ?
C005 C00E 1.414(3) . ?
C006 C007 1.459(3) . ?
C006 C009 1.372(3) . ?
C007 C007 1.359(4) 3_676 ?
C008 C00A 1.412(3) . ?
C008 C00B 1.417(3) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00B C00C 1.351(3) . ?
C00C H00C 0.9300 . ?
C00C C00F 1.400(3) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.373(3) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.362(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00H 1.363(3) . ?
C00H H00H 0.9300 . ?
C00H C00J 1.367(3) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.376(3) . ?
C00J H00J 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 N001 C007 108.48(17) . . ?
C00D C002 C003 119.77(18) . . ?
C00D C002 C00I 117.6(2) . . ?
C00I C002 C003 122.65(19) . . ?
N001 C003 C002 120.19(18) . . ?
N001 C003 C004 111.45(17) . . ?
C002 C003 C004 128.36(16) . . ?
C006 C004 C003 105.16(15) . . ?
C00A C004 C003 134.36(18) . . ?
C00A C004 C006 120.37(18) . . ?
C009 C005 C008 119.94(18) . . ?
C00E C005 C008 118.31(17) . . ?
C00E C005 C009 121.67(19) . . ?
C004 C006 C007 105.51(17) . . ?
C009 C006 C004 121.37(16) . . ?
C009 C006 C007 132.96(19) . . ?
N001 C007 C006 109.24(16) . . ?
C007 C007 N001 121.2(2) 3_676 . ?
C007 C007 C006 129.6(3) 3_676 . ?
C00A C008 C005 119.79(17) . . ?
C00A C008 C00B 121.38(18) . . ?
C00B C008 C005 118.82(18) . . ?
C005 C009 H009 120.6 . . ?
C006 C009 C005 118.87(18) . . ?
C006 C009 H009 120.6 . . ?
C004 C00A C008 119.52(18) . . ?
C004 C00A H00A 120.2 . . ?
C008 C00A H00A 120.2 . . ?
C008 C00B H00B 119.5 . . ?
C00C C00B C008 121.05(19) . . ?
C00C C00B H00B 119.5 . . ?
C00B C00C H00C 119.8 . . ?
C00B C00C C00F 120.3(2) . . ?
C00F C00C H00C 119.8 . . ?
C002 C00D H00D 119.6 . . ?
C00G C00D C002 120.9(2) . . ?
C00G C00D H00D 119.6 . . ?
C005 C00E H00E 119.6 . . ?
C00F C00E C005 120.9(2) . . ?
C00F C00E H00E 119.6 . . ?
C00C C00F H00F 119.7 . . ?
C00E C00F C00C 120.6(2) . . ?
C00E C00F H00F 119.7 . . ?
C00D C00G H00G 119.5 . . ?
C00H C00G C00D 121.0(2) . . ?
C00H C00G H00G 119.5 . . ?
C00G C00H H00H 120.4 . . ?
C00G C00H C00J 119.1(2) . . ?
C00J C00H H00H 120.4 . . ?
C002 C00I H00I 119.4 . . ?
C00J C00I C002 121.1(2) . . ?
C00J C00I H00I 119.4 . . ?
C00H C00J C00I 120.3(2) . . ?
C00H C00J H00J 119.9 . . ?
C00I C00J H00J 119.9 . . ?

_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 2.140
_oxdiff_exptl_absorpt_empirical_full_min 0.377
####################################################################### 
# 
# 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_ycq-ph_auto
_database_code_depnum_ccdc_archive 'CCDC 2128124'
loop_
_audit_author_name
_audit_author_address
ycq
;Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2021-12-13 deposited with the CCDC.	2023-11-01 downloaded from the CCDC.
;
_audit_creation_date             2021-05-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H30 N2'
_chemical_formula_sum            'C48 H30 N2'
_chemical_formula_weight         634.74
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNH
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 '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                   19.1849(11)
_cell_length_b                   8.0013(4)
_cell_length_c                   21.2949(13)
_cell_angle_alpha                90
_cell_angle_beta                 96.720(5)
_cell_angle_gamma                90
_cell_volume                     3246.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11851
_cell_measurement_temperature    100.01(13)
_cell_measurement_theta_max      60.2440
_cell_measurement_theta_min      2.8410
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.367
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72030
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            24902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         61.081
_diffrn_reflns_theta_min         2.868
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     20.00  56.00   0.50    0.22    --   72.41-125.00   0.00   72
  2  ω     77.00 108.00   0.50    0.22    --   72.41-125.00   0.00   62
  3  ω     19.00  94.00   0.50    0.22    --   72.41 -95.00  41.00  150
  4  ω     17.00  71.00   0.50    0.22    --   72.41 -38.00  90.00  108
  5  ω     88.00 132.00   0.50    0.22    --   72.41  95.00 150.00   88
  6  ω    -33.00  17.00   0.50    0.06    --   -1.25  95.00 150.00  100
  7  ω    -94.00 -33.00   0.50    0.22    --  -74.91  95.00 150.00  122
  8  ω    -56.00  -1.00   0.50    0.22    --  -74.91  38.00 150.00  110
  9  ω     46.00  71.00   0.50    0.06    --   -1.25  57.00 -90.00   50
 10  ω    -68.00  11.00   0.50    0.06    --   -1.25 -57.00   0.00  158
 11  ω   -131.00 -83.00   0.50    0.22    --  -74.91-125.00 -60.00   96
 12  ω   -142.00-106.00   0.50    0.22    --  -74.91-125.00 -30.00   72
 13  ω   -137.00-107.00   0.50    0.22    --  -74.91 -99.00 -30.00   60
 14  ω   -146.00-101.00   0.50    0.22    --  -74.91 -95.00  41.00   90
 15  ω   -146.00 -90.00   0.50    0.22    --  -74.91 -99.00  90.00  112
 16  ω   -147.00 -88.00   0.50    0.22    --  -74.91 -99.00 120.00  118
 17  ω    -22.00   3.00   0.50    0.06    --   -1.25 -95.00  41.00   50
;
_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      -0.0486861000
_diffrn_orient_matrix_UB_12      0.0170125000
_diffrn_orient_matrix_UB_13      -0.0499610000
_diffrn_orient_matrix_UB_21      -0.0225750000
_diffrn_orient_matrix_UB_22      -0.1557455000
_diffrn_orient_matrix_UB_23      0.0089921000
_diffrn_orient_matrix_UB_31      -0.0452423000
_diffrn_orient_matrix_UB_32      0.0594362000
_diffrn_orient_matrix_UB_33      0.0378348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_source                   'micro-focus metaljet'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5483
_reflns_number_total             7219
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     56.82
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         7219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0557
_refine_ls_restrained_S_all      1.086
_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)+(0.0520P)²+3.7652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1406
_refine_ls_wR_factor_ref         0.1627
_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:
 C00F(H00F), C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C018(H018),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C01E(H01E)
;
_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 0.33077(9) 0.5996(2) 0.46301(8) 0.0265(4) Uani 1 1 d . . . . .
N002 N 0.36429(9) 0.5014(2) 0.63110(8) 0.0276(4) Uani 1 1 d . . . . .
C003 C 0.44461(11) 0.6898(3) 0.46356(10) 0.0258(4) Uani 1 1 d . . . . .
C004 C 0.32709(11) 0.5373(3) 0.57230(10) 0.0262(4) Uani 1 1 d . . . . .
C005 C 0.36087(11) 0.6119(3) 0.52624(10) 0.0266(4) Uani 1 1 d . . . . .
C006 C 0.26156(11) 0.3514(3) 0.62248(10) 0.0269(4) Uani 1 1 d . . . . .
C007 C 0.19636(11) 0.4636(3) 0.52663(10) 0.0269(4) Uani 1 1 d . . . . .
C008 C 0.48223(11) 0.7392(3) 0.57561(10) 0.0263(4) Uani 1 1 d . . . . .
C009 C 0.35136(12) 0.3316(3) 0.72423(10) 0.0283(4) Uani 1 1 d . . . . .
C00A C 0.14037(11) 0.3503(3) 0.53726(10) 0.0268(4) Uani 1 1 d . . . . .
C00B C 0.18187(11) 0.5936(3) 0.47656(10) 0.0280(4) Uani 1 1 d . . . . .
C00C C 0.37852(11) 0.6421(3) 0.42670(10) 0.0269(4) Uani 1 1 d . . . . .
C00D C 0.32714(11) 0.3951(3) 0.66064(10) 0.0270(4) Uani 1 1 d . . . . .
C00E C 0.14963(11) 0.2323(3) 0.58780(10) 0.0277(4) Uani 1 1 d . . . . .
C00F C 0.50828(11) 0.7332(3) 0.44630(10) 0.0278(4) Uani 1 1 d . . . . .
H00F H 0.516316 0.729783 0.403135 0.033 Uiso 1 1 calc R U . . .
C00G C 0.43216(11) 0.6826(3) 0.52843(10) 0.0248(4) Uani 1 1 d . . . . .
C00H C 0.46737(12) 0.7627(3) 0.64208(10) 0.0276(4) Uani 1 1 d . . . . .
C00I C 0.25761(11) 0.4554(3) 0.56750(10) 0.0251(4) Uani 1 1 d . . . . .
C00J C 0.54906(11) 0.7909(3) 0.55783(10) 0.0266(4) Uani 1 1 d . . . . .
C00K C 0.21064(12) 0.2367(3) 0.63128(10) 0.0287(5) Uani 1 1 d . . . . .
H00K H 0.216433 0.161691 0.666071 0.034 Uiso 1 1 calc R U . . .
C00L C 0.36266(11) 0.6451(3) 0.35772(10) 0.0281(4) Uani 1 1 d . . . . .
C00M C 0.56206(11) 0.7832(3) 0.49321(10) 0.0260(4) Uani 1 1 d . . . . .
C00N C 0.62762(12) 0.8331(3) 0.47649(11) 0.0302(5) Uani 1 1 d . . . . .
H00N H 0.636511 0.824016 0.433657 0.036 Uiso 1 1 calc R U . . .
C00O C 0.39413(12) 0.7623(3) 0.32113(10) 0.0305(5) Uani 1 1 d . . . . .
H00O H 0.428962 0.835663 0.340869 0.037 Uiso 1 1 calc R U . . .
C00P C 0.17683(12) 0.7607(3) 0.49418(11) 0.0306(5) Uani 1 1 d . . . . .
H00P H 0.186259 0.791020 0.537475 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.09459(12) 0.1200(3) 0.59725(11) 0.0304(5) Uani 1 1 d . . . . .
H00Q H 0.101631 0.038612 0.629868 0.036 Uiso 1 1 calc R U . . .
C00R C 0.41160(12) 0.8652(3) 0.65356(11) 0.0311(5) Uani 1 1 d . . . . .
H00R H 0.383823 0.917207 0.619147 0.037 Uiso 1 1 calc R U . . .
C00S C 0.60314(12) 0.8559(3) 0.60171(11) 0.0302(5) Uani 1 1 d . . . . .
H00S H 0.595819 0.864148 0.644964 0.036 Uiso 1 1 calc R U . . .
C00T C 0.31291(12) 0.5351(3) 0.32721(11) 0.0323(5) Uani 1 1 d . . . . .
H00T H 0.291439 0.453813 0.351165 0.039 Uiso 1 1 calc R U . . .
C00U C 0.42263(12) 0.3157(3) 0.74449(10) 0.0309(5) Uani 1 1 d . . . . .
H00U H 0.456152 0.350622 0.717705 0.037 Uiso 1 1 calc R U . . .
C00V C 0.30309(13) 0.2846(3) 0.76512(10) 0.0327(5) Uani 1 1 d . . . . .
H00V H 0.254273 0.298246 0.752479 0.039 Uiso 1 1 calc R U . . .
C00W C 0.07413(12) 0.3547(3) 0.50025(11) 0.0321(5) Uani 1 1 d . . . . .
H00W H 0.065968 0.433399 0.466793 0.038 Uiso 1 1 calc R U . . .
C00X C 0.50752(12) 0.6878(3) 0.69310(10) 0.0315(5) Uani 1 1 d . . . . .
H00X H 0.545922 0.618000 0.686077 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.37506(13) 0.7723(3) 0.25650(10) 0.0331(5) Uani 1 1 d . . . . .
H00Y H 0.396269 0.853522 0.232288 0.040 Uiso 1 1 calc R U . . .
C00Z C 0.16822(12) 0.5522(3) 0.41299(11) 0.0343(5) Uani 1 1 d . . . . .
H00Z H 0.171296 0.438854 0.400300 0.041 Uiso 1 1 calc R U . . .
C010 C 0.67894(12) 0.8943(3) 0.52040(11) 0.0341(5) Uani 1 1 d . . . . .
H010 H 0.722948 0.927574 0.508194 0.041 Uiso 1 1 calc R U . . .
C011 C 0.03198(12) 0.1272(3) 0.56030(11) 0.0338(5) Uani 1 1 d . . . . .
H011 H -0.004568 0.051549 0.567103 0.041 Uiso 1 1 calc R U . . .
C012 C 0.32510(13) 0.6642(3) 0.22708(11) 0.0360(5) Uani 1 1 d . . . . .
H012 H 0.311535 0.672096 0.182820 0.043 Uiso 1 1 calc R U . . .
C013 C 0.29485(13) 0.5440(3) 0.26266(11) 0.0363(5) Uani 1 1 d . . . . .
H013 H 0.261591 0.467629 0.242373 0.044 Uiso 1 1 calc R U . . .
C014 C 0.66595(12) 0.9076(3) 0.58357(12) 0.0352(5) Uani 1 1 d . . . . .
H014 H 0.700960 0.952715 0.614125 0.042 Uiso 1 1 calc R U . . .
C015 C 0.39631(14) 0.8921(3) 0.71466(11) 0.0360(5) Uani 1 1 d . . . . .
H015 H 0.358147 0.962298 0.721991 0.043 Uiso 1 1 calc R U . . .
C016 C 0.15824(12) 0.8830(3) 0.44925(12) 0.0351(5) Uani 1 1 d . . . . .
H016 H 0.154761 0.996368 0.461778 0.042 Uiso 1 1 calc R U . . .
C017 C 0.32595(14) 0.2179(3) 0.82425(11) 0.0372(5) Uani 1 1 d . . . . .
H017 H 0.292746 0.185964 0.851798 0.045 Uiso 1 1 calc R U . . .
C018 C 0.44508(14) 0.2493(3) 0.80357(11) 0.0359(5) Uani 1 1 d . . . . .
H018 H 0.493869 0.238867 0.817060 0.043 Uiso 1 1 calc R U . . .
C019 C 0.02160(13) 0.2471(3) 0.51194(12) 0.0355(5) Uani 1 1 d . . . . .
H019 H -0.022660 0.253805 0.486885 0.043 Uiso 1 1 calc R U . . .
C01A C 0.14476(13) 0.8397(3) 0.38618(12) 0.0385(6) Uani 1 1 d . . . . .
H01A H 0.131791 0.923300 0.355322 0.046 Uiso 1 1 calc R U . . .
C01B C 0.49160(13) 0.7148(3) 0.75419(11) 0.0361(5) Uani 1 1 d . . . . .
H01B H 0.518914 0.662410 0.788790 0.043 Uiso 1 1 calc R U . . .
C01C C 0.39663(14) 0.1980(3) 0.84296(11) 0.0374(5) Uani 1 1 d . . . . .
H01C H 0.412139 0.149232 0.882827 0.045 Uiso 1 1 calc R U . . .
C01D C 0.15017(14) 0.6741(3) 0.36790(12) 0.0398(6) Uani 1 1 d . . . . .
H01D H 0.141491 0.644486 0.324489 0.048 Uiso 1 1 calc R U . . .
C01E C 0.43637(14) 0.8171(3) 0.76504(11) 0.0381(6) Uani 1 1 d . . . . .
H01E H 0.425938 0.835972 0.806983 0.046 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N001 C005 1.405(3) . ?
N001 C00C 1.311(3) . ?
N002 C004 1.397(3) . ?
N002 C00D 1.316(3) . ?
C003 C00C 1.462(3) . ?
C003 C00F 1.361(3) . ?
C003 C00G 1.430(3) . ?
C004 C005 1.374(3) . ?
C004 C00I 1.478(3) . ?
C005 C00G 1.476(3) . ?
C006 C00D 1.458(3) . ?
C006 C00I 1.431(3) . ?
C006 C00K 1.369(3) . ?
C007 C00A 1.443(3) . ?
C007 C00B 1.493(3) . ?
C007 C00I 1.380(3) . ?
C008 C00G 1.383(3) . ?
C008 C00H 1.488(3) . ?
C008 C00J 1.439(3) . ?
C009 C00D 1.470(3) . ?
C009 C00U 1.391(3) . ?
C009 C00V 1.395(3) . ?
C00A C00E 1.427(3) . ?
C00A C00W 1.415(3) . ?
C00B C00P 1.395(3) . ?
C00B C00Z 1.389(3) . ?
C00C C00L 1.465(3) . ?
C00E C00K 1.405(3) . ?
C00E C00Q 1.419(3) . ?
C00F H00F 0.9500 . ?
C00F C00M 1.408(3) . ?
C00H C00R 1.392(3) . ?
C00H C00X 1.392(3) . ?
C00J C00M 1.428(3) . ?
C00J C00S 1.412(3) . ?
C00K H00K 0.9500 . ?
C00L C00O 1.400(3) . ?
C00L C00T 1.401(3) . ?
C00M C00N 1.405(3) . ?
C00N H00N 0.9500 . ?
C00N C010 1.367(3) . ?
C00O H00O 0.9500 . ?
C00O C00Y 1.384(3) . ?
C00P H00P 0.9500 . ?
C00P C016 1.386(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C011 1.358(3) . ?
C00R H00R 0.9500 . ?
C00R C015 1.384(3) . ?
C00S H00S 0.9500 . ?
C00S C014 1.372(3) . ?
C00T H00T 0.9500 . ?
C00T C013 1.380(3) . ?
C00U H00U 0.9500 . ?
C00U C018 1.387(3) . ?
C00V H00V 0.9500 . ?
C00V C017 1.391(3) . ?
C00W H00W 0.9500 . ?
C00W C019 1.370(3) . ?
C00X H00X 0.9500 . ?
C00X C01B 1.388(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.385(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C01D 1.384(3) . ?
C010 H010 0.9500 . ?
C010 C014 1.401(3) . ?
C011 H011 0.9500 . ?
C011 C019 1.405(3) . ?
C012 H012 0.9500 . ?
C012 C013 1.393(3) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C01E 1.381(3) . ?
C016 H016 0.9500 . ?
C016 C01A 1.382(3) . ?
C017 H017 0.9500 . ?
C017 C01C 1.377(4) . ?
C018 H018 0.9500 . ?
C018 C01C 1.385(4) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01D 1.389(4) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.380(4) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01E H01E 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
C00C N001 C005 108.05(18) . . ?
C00D N002 C004 108.23(18) . . ?
C00F C003 C00C 132.2(2) . . ?
C00F C003 C00G 121.8(2) . . ?
C00G C003 C00C 106.00(18) . . ?
N002 C004 C00I 109.45(17) . . ?
C005 C004 N002 119.68(19) . . ?
C005 C004 C00I 129.81(19) . . ?
N001 C005 C00G 109.43(17) . . ?
C004 C005 N001 118.57(19) . . ?
C004 C005 C00G 131.1(2) . . ?
C00I C006 C00D 106.02(18) . . ?
C00K C006 C00D 131.9(2) . . ?
C00K C006 C00I 122.1(2) . . ?
C00A C007 C00B 118.04(19) . . ?
C00I C007 C00A 117.77(19) . . ?
C00I C007 C00B 123.87(19) . . ?
C00G C008 C00H 122.57(19) . . ?
C00G C008 C00J 117.87(19) . . ?
C00J C008 C00H 119.33(19) . . ?
C00U C009 C00D 120.7(2) . . ?
C00U C009 C00V 118.8(2) . . ?
C00V C009 C00D 120.5(2) . . ?
C00E C00A C007 120.29(19) . . ?
C00W C00A C007 122.2(2) . . ?
C00W C00A C00E 117.4(2) . . ?
C00P C00B C007 119.27(19) . . ?
C00Z C00B C007 121.9(2) . . ?
C00Z C00B C00P 118.7(2) . . ?
N001 C00C C003 111.91(18) . . ?
N001 C00C C00L 121.21(19) . . ?
C003 C00C C00L 126.83(19) . . ?
N002 C00D C006 111.65(18) . . ?
N002 C00D C009 122.22(19) . . ?
C006 C00D C009 126.13(19) . . ?
C00K C00E C00A 120.0(2) . . ?
C00K C00E C00Q 119.9(2) . . ?
C00Q C00E C00A 119.8(2) . . ?
C003 C00F H00F 120.4 . . ?
C003 C00F C00M 119.2(2) . . ?
C00M C00F H00F 120.4 . . ?
C003 C00G C005 104.12(17) . . ?
C008 C00G C003 120.54(19) . . ?
C008 C00G C005 135.32(19) . . ?
C00R C00H C008 118.54(19) . . ?
C00X C00H C008 122.6(2) . . ?
C00X C00H C00R 118.9(2) . . ?
C006 C00I C004 103.91(18) . . ?
C007 C00I C004 135.8(2) . . ?
C007 C00I C006 120.22(19) . . ?
C00M C00J C008 120.17(19) . . ?
C00S C00J C008 122.7(2) . . ?
C00S C00J C00M 117.1(2) . . ?
C006 C00K C00E 118.6(2) . . ?
C006 C00K H00K 120.7 . . ?
C00E C00K H00K 120.7 . . ?
C00O C00L C00C 121.1(2) . . ?
C00O C00L C00T 118.5(2) . . ?
C00T C00L C00C 120.3(2) . . ?
C00F C00M C00J 119.99(19) . . ?
C00N C00M C00F 120.3(2) . . ?
C00N C00M C00J 119.6(2) . . ?
C00M C00N H00N 119.2 . . ?
C010 C00N C00M 121.5(2) . . ?
C010 C00N H00N 119.2 . . ?
C00L C00O H00O 119.6 . . ?
C00Y C00O C00L 120.7(2) . . ?
C00Y C00O H00O 119.6 . . ?
C00B C00P H00P 119.6 . . ?
C016 C00P C00B 120.7(2) . . ?
C016 C00P H00P 119.6 . . ?
C00E C00Q H00Q 119.6 . . ?
C011 C00Q C00E 120.9(2) . . ?
C011 C00Q H00Q 119.6 . . ?
C00H C00R H00R 119.7 . . ?
C015 C00R C00H 120.6(2) . . ?
C015 C00R H00R 119.7 . . ?
C00J C00S H00S 119.1 . . ?
C014 C00S C00J 121.8(2) . . ?
C014 C00S H00S 119.1 . . ?
C00L C00T H00T 119.7 . . ?
C013 C00T C00L 120.5(2) . . ?
C013 C00T H00T 119.7 . . ?
C009 C00U H00U 119.8 . . ?
C018 C00U C009 120.4(2) . . ?
C018 C00U H00U 119.8 . . ?
C009 C00V H00V 119.8 . . ?
C017 C00V C009 120.4(2) . . ?
C017 C00V H00V 119.8 . . ?
C00A C00W H00W 119.5 . . ?
C019 C00W C00A 121.0(2) . . ?
C019 C00W H00W 119.5 . . ?
C00H C00X H00X 119.9 . . ?
C01B C00X C00H 120.2(2) . . ?
C01B C00X H00X 119.9 . . ?
C00O C00Y H00Y 119.9 . . ?
C00O C00Y C012 120.1(2) . . ?
C012 C00Y H00Y 119.9 . . ?
C00B C00Z H00Z 119.6 . . ?
C01D C00Z C00B 120.8(2) . . ?
C01D C00Z H00Z 119.6 . . ?
C00N C010 H010 120.3 . . ?
C00N C010 C014 119.3(2) . . ?
C014 C010 H010 120.3 . . ?
C00Q C011 H011 120.2 . . ?
C00Q C011 C019 119.6(2) . . ?
C019 C011 H011 120.2 . . ?
C00Y C012 H012 120.1 . . ?
C00Y C012 C013 119.7(2) . . ?
C013 C012 H012 120.1 . . ?
C00T C013 C012 120.4(2) . . ?
C00T C013 H013 119.8 . . ?
C012 C013 H013 119.8 . . ?
C00S C014 C010 120.6(2) . . ?
C00S C014 H014 119.7 . . ?
C010 C014 H014 119.7 . . ?
C00R C015 H015 119.9 . . ?
C01E C015 C00R 120.2(2) . . ?
C01E C015 H015 119.9 . . ?
C00P C016 H016 120.1 . . ?
C01A C016 C00P 119.9(2) . . ?
C01A C016 H016 120.1 . . ?
C00V C017 H017 119.9 . . ?
C01C C017 C00V 120.1(2) . . ?
C01C C017 H017 119.9 . . ?
C00U C018 H018 119.9 . . ?
C01C C018 C00U 120.2(2) . . ?
C01C C018 H018 119.9 . . ?
C00W C019 C011 121.2(2) . . ?
C00W C019 H019 119.4 . . ?
C011 C019 H019 119.4 . . ?
C016 C01A H01A 120.0 . . ?
C016 C01A C01D 120.0(2) . . ?
C01D C01A H01A 120.0 . . ?
C00X C01B H01B 119.8 . . ?
C01E C01B C00X 120.5(2) . . ?
C01E C01B H01B 119.8 . . ?
C017 C01C C018 119.9(2) . . ?
C017 C01C H01C 120.0 . . ?
C018 C01C H01C 120.0 . . ?
C00Z C01D C01A 119.9(2) . . ?
C00Z C01D H01D 120.0 . . ?
C01A C01D H01D 120.0 . . ?
C015 C01E H01E 120.1 . . ?
C01B C01E C015 119.7(2) . . ?
C01B C01E H01E 120.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N001 C005 C00G C003 -7.2(2) . . . . ?
N001 C005 C00G C008 171.3(2) . . . . ?
N001 C00C C00L C00O 146.6(2) . . . . ?
N001 C00C C00L C00T -30.4(3) . . . . ?
N002 C004 C005 N001 160.11(19) . . . . ?
N002 C004 C005 C00G -7.6(3) . . . . ?
N002 C004 C00I C006 -8.4(2) . . . . ?
N002 C004 C00I C007 168.9(2) . . . . ?
C003 C00C C00L C00O -30.8(3) . . . . ?
C003 C00C C00L C00T 152.3(2) . . . . ?
C003 C00F C00M C00J -1.1(3) . . . . ?
C003 C00F C00M C00N -178.2(2) . . . . ?
C004 N002 C00D C006 0.4(2) . . . . ?
C004 N002 C00D C009 -179.81(19) . . . . ?
C004 C005 C00G C003 161.4(2) . . . . ?
C004 C005 C00G C008 -20.1(4) . . . . ?
C005 N001 C00C C003 -1.1(2) . . . . ?
C005 N001 C00C C00L -178.79(19) . . . . ?
C005 C004 C00I C006 159.6(2) . . . . ?
C005 C004 C00I C007 -23.2(4) . . . . ?
C007 C00A C00E C00K 6.3(3) . . . . ?
C007 C00A C00E C00Q -179.09(19) . . . . ?
C007 C00A C00W C019 -179.1(2) . . . . ?
C007 C00B C00P C016 -175.1(2) . . . . ?
C007 C00B C00Z C01D 175.5(2) . . . . ?
C008 C00H C00R C015 -179.3(2) . . . . ?
C008 C00H C00X C01B 179.6(2) . . . . ?
C008 C00J C00M C00F 3.2(3) . . . . ?
C008 C00J C00M C00N -179.64(19) . . . . ?
C008 C00J C00S C014 -178.7(2) . . . . ?
C009 C00U C018 C01C 0.0(3) . . . . ?
C009 C00V C017 C01C 0.1(4) . . . . ?
C00A C007 C00B C00P 109.2(2) . . . . ?
C00A C007 C00B C00Z -66.1(3) . . . . ?
C00A C007 C00I C004 176.0(2) . . . . ?
C00A C007 C00I C006 -7.1(3) . . . . ?
C00A C00E C00K C006 -2.6(3) . . . . ?
C00A C00E C00Q C011 -2.5(3) . . . . ?
C00A C00W C019 C011 -1.1(4) . . . . ?
C00B C007 C00A C00E -175.05(19) . . . . ?
C00B C007 C00A C00W 2.7(3) . . . . ?
C00B C007 C00I C004 -10.7(4) . . . . ?
C00B C007 C00I C006 166.26(19) . . . . ?
C00B C00P C016 C01A -0.3(3) . . . . ?
C00B C00Z C01D C01A -0.8(4) . . . . ?
C00C N001 C005 C004 -164.97(19) . . . . ?
C00C N001 C005 C00G 5.2(2) . . . . ?
C00C C003 C00F C00M 176.3(2) . . . . ?
C00C C003 C00G C005 6.2(2) . . . . ?
C00C C003 C00G C008 -172.56(19) . . . . ?
C00C C00L C00O C00Y -175.2(2) . . . . ?
C00C C00L C00T C013 176.2(2) . . . . ?
C00D N002 C004 C005 -164.28(19) . . . . ?
C00D N002 C004 C00I 5.1(2) . . . . ?
C00D C006 C00I C004 8.2(2) . . . . ?
C00D C006 C00I C007 -169.61(19) . . . . ?
C00D C006 C00K C00E 175.0(2) . . . . ?
C00D C009 C00U C018 -177.3(2) . . . . ?
C00D C009 C00V C017 177.2(2) . . . . ?
C00E C00A C00W C019 -1.3(3) . . . . ?
C00E C00Q C011 C019 0.2(3) . . . . ?
C00F C003 C00C N001 176.0(2) . . . . ?
C00F C003 C00C C00L -6.5(4) . . . . ?
C00F C003 C00G C005 -173.33(19) . . . . ?
C00F C003 C00G C008 7.9(3) . . . . ?
C00F C00M C00N C010 174.9(2) . . . . ?
C00G C003 C00C N001 -3.5(2) . . . . ?
C00G C003 C00C C00L 174.0(2) . . . . ?
C00G C003 C00F C00M -4.3(3) . . . . ?
C00G C008 C00H C00R -55.5(3) . . . . ?
C00G C008 C00H C00X 125.3(2) . . . . ?
C00G C008 C00J C00M 0.2(3) . . . . ?
C00G C008 C00J C00S 177.9(2) . . . . ?
C00H C008 C00G C003 168.89(19) . . . . ?
C00H C008 C00G C005 -9.4(4) . . . . ?
C00H C008 C00J C00M -174.44(19) . . . . ?
C00H C008 C00J C00S 3.3(3) . . . . ?
C00H C00R C015 C01E 0.0(4) . . . . ?
C00H C00X C01B C01E -0.6(3) . . . . ?
C00I C004 C005 N001 -6.8(3) . . . . ?
C00I C004 C005 C00G -174.5(2) . . . . ?
C00I C006 C00D N002 -5.8(2) . . . . ?
C00I C006 C00D C009 174.4(2) . . . . ?
C00I C006 C00K C00E -6.0(3) . . . . ?
C00I C007 C00A C00E -1.3(3) . . . . ?
C00I C007 C00A C00W 176.5(2) . . . . ?
C00I C007 C00B C00P -64.1(3) . . . . ?
C00I C007 C00B C00Z 120.6(2) . . . . ?
C00J C008 C00G C003 -5.5(3) . . . . ?
C00J C008 C00G C005 176.2(2) . . . . ?
C00J C008 C00H C00R 118.8(2) . . . . ?
C00J C008 C00H C00X -60.4(3) . . . . ?
C00J C00M C00N C010 -2.2(3) . . . . ?
C00J C00S C014 C010 -1.2(4) . . . . ?
C00K C006 C00D N002 173.3(2) . . . . ?
C00K C006 C00D C009 -6.5(4) . . . . ?
C00K C006 C00I C004 -171.0(2) . . . . ?
C00K C006 C00I C007 11.2(3) . . . . ?
C00K C00E C00Q C011 172.1(2) . . . . ?
C00L C00O C00Y C012 -1.0(3) . . . . ?
C00L C00T C013 C012 -1.0(4) . . . . ?
C00M C00J C00S C014 -0.9(3) . . . . ?
C00M C00N C010 C014 0.1(3) . . . . ?
C00N C010 C014 C00S 1.6(4) . . . . ?
C00O C00L C00T C013 -0.8(3) . . . . ?
C00O C00Y C012 C013 -0.9(4) . . . . ?
C00P C00B C00Z C01D 0.2(3) . . . . ?
C00P C016 C01A C01D -0.3(4) . . . . ?
C00Q C00E C00K C006 -177.2(2) . . . . ?
C00Q C011 C019 C00W 1.6(4) . . . . ?
C00R C00H C00X C01B 0.4(3) . . . . ?
C00R C015 C01E C01B -0.2(4) . . . . ?
C00S C00J C00M C00F -174.58(19) . . . . ?
C00S C00J C00M C00N 2.5(3) . . . . ?
C00T C00L C00O C00Y 1.8(3) . . . . ?
C00U C009 C00D N002 -29.5(3) . . . . ?
C00U C009 C00D C006 150.2(2) . . . . ?
C00U C009 C00V C017 -2.1(3) . . . . ?
C00U C018 C01C C017 -2.0(4) . . . . ?
C00V C009 C00D N002 151.1(2) . . . . ?
C00V C009 C00D C006 -29.1(3) . . . . ?
C00V C009 C00U C018 2.0(3) . . . . ?
C00V C017 C01C C018 2.0(4) . . . . ?
C00W C00A C00E C00K -171.6(2) . . . . ?
C00W C00A C00E C00Q 3.0(3) . . . . ?
C00X C00H C00R C015 -0.1(3) . . . . ?
C00X C01B C01E C015 0.5(4) . . . . ?
C00Y C012 C013 C00T 1.8(4) . . . . ?
C00Z C00B C00P C016 0.3(3) . . . . ?
C016 C01A C01D C00Z 0.8(4) . . . . ?


_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 1.796
_oxdiff_exptl_absorpt_empirical_full_min 0.613
