# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_2_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2026178'
loop_
_audit_author_name
_audit_author_address
yy
;Suzhou university
China
;
_audit_update_record             
;
2020-08-30 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 N2 O2'
_chemical_formula_sum            'C50 H30 N2 O2'
_chemical_formula_weight         690.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   36.0644(14)
_cell_length_b                   18.9834(7)
_cell_length_c                   11.1339(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.7000(10)
_cell_angle_gamma                90
_cell_volume                     7405.7(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    146(2)
_cell_measurement_theta_max      26.317
_cell_measurement_theta_min      2.357
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1457 before and 0.0540 after correction. The Ratio of minimum to maximum transmission is 0.9517. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            41225
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_min         2.047
_diffrn_ambient_temperature      146.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5544
_reflns_number_total             7567
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         7567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+4.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1300
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: C35(0.5) H35(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C34(0.5)
 H34(0.5) C42(0.5) H42(0.5) C39(0.5) H39(0.5) C41(0.5) H41(0.5) C40(0.5)
 H40(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C23(H23), C26(H26), C19(H19), C8(H8), C17(H17), C24(H24),
 C28(H28), C32(H32), C44(H44), C47(H47), C6(H6), C29(H29), C50(H50), C31(H31),
 C30(H30), C5(H5), C2(H2), C4(H4), C51(H51), C46(H46), C45(H45), C53(H53),
 C52(H52), C3(H3), C35(H35), C37(H37), C38(H38), C34(H34), C42(H42), C39(H39),
 C41(H41), C40(H40)
;
_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
O1 O 0.33432(3) 0.36081(6) 0.10308(10) 0.0328(3) Uani 1 1 d . . . . .
O2 O 0.42244(3) 0.36953(6) 0.74809(10) 0.0353(3) Uani 1 1 d . . . . .
N1 N 0.37668(3) 0.47151(6) 0.42130(11) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.35529(4) -0.04796(7) 0.48557(14) 0.0387(4) Uani 1 1 d . . . . .
C10 C 0.40042(4) 0.50901(8) 0.52083(13) 0.0238(3) Uani 1 1 d . . . . .
C22 C 0.35106(4) 0.50570(8) 0.32184(13) 0.0238(3) Uani 1 1 d . . . . .
C15 C 0.37633(4) 0.39805(8) 0.42558(13) 0.0239(3) Uani 1 1 d . . . . .
C12 C 0.43516(4) 0.51439(8) 0.73543(14) 0.0261(3) Uani 1 1 d . . . . .
H12 H 0.443863 0.491109 0.812501 0.031 Uiso 1 1 calc R . . . .
C11 C 0.41479(4) 0.47582(8) 0.63444(13) 0.0244(3) Uani 1 1 d . . . . .
C7 C 0.44313(4) 0.58530(8) 0.72737(14) 0.0267(3) Uani 1 1 d . . . . .
C16 C 0.36033(4) 0.35790(8) 0.31946(14) 0.0256(3) Uani 1 1 d . . . . .
C9 C 0.41203(4) 0.57857(8) 0.50767(14) 0.0269(3) Uani 1 1 d . . . . .
H9 H 0.405635 0.600586 0.428824 0.032 Uiso 1 1 calc R . . . .
C14 C 0.39212(4) 0.36173(8) 0.53612(14) 0.0254(3) Uani 1 1 d . . . . .
C23 C 0.33761(4) 0.57414(8) 0.33291(14) 0.0276(3) Uani 1 1 d . . . . .
H23 H 0.345860 0.599057 0.408528 0.033 Uiso 1 1 calc R . . . .
C13 C 0.41023(4) 0.39983(8) 0.64884(14) 0.0262(3) Uani 1 1 d . . . . .
C20 C 0.34367(4) 0.39306(8) 0.20143(14) 0.0252(3) Uani 1 1 d . . . . .
C25 C 0.29886(4) 0.57091(8) 0.12128(14) 0.0272(3) Uani 1 1 d . . . . .
C21 C 0.33640(4) 0.46892(8) 0.21170(13) 0.0241(3) Uani 1 1 d . . . . .
C26 C 0.31112(4) 0.50233(8) 0.11319(14) 0.0257(3) Uani 1 1 d . . . . .
H26 H 0.302095 0.477089 0.038294 0.031 Uiso 1 1 calc R . . . .
C19 C 0.35955(4) 0.28467(8) 0.32662(15) 0.0293(3) Uani 1 1 d . . . . .
H19 H 0.348803 0.258477 0.254014 0.035 Uiso 1 1 calc R . . . .
C8 C 0.43263(4) 0.61507(8) 0.60832(14) 0.0284(3) Uani 1 1 d . . . . .
H8 H 0.440049 0.662169 0.597046 0.034 Uiso 1 1 calc R . . . .
C17 C 0.39036(4) 0.28881(8) 0.53992(14) 0.0284(3) Uani 1 1 d . . . . .
H17 H 0.400719 0.265516 0.615986 0.034 Uiso 1 1 calc R . . . .
C18 C 0.37403(4) 0.24852(8) 0.43678(15) 0.0298(4) Uani 1 1 d . . . . .
C27 C 0.27129(4) 0.60491(8) 0.01709(15) 0.0295(3) Uani 1 1 d . . . . .
C24 C 0.31251(4) 0.60544(8) 0.23482(14) 0.0295(3) Uani 1 1 d . . . . .
H24 H 0.304110 0.652107 0.244260 0.035 Uiso 1 1 calc R . . . .
C28 C 0.24360(5) 0.65150(9) 0.03830(17) 0.0377(4) Uani 1 1 d . . . . .
H28 H 0.242542 0.662423 0.120688 0.045 Uiso 1 1 calc R . . . .
C1 C 0.46134(4) 0.62746(9) 0.83854(15) 0.0301(4) Uani 1 1 d . . . . .
C32 C 0.27191(5) 0.59007(9) -0.10521(15) 0.0341(4) Uani 1 1 d . . . . .
H32 H 0.290506 0.558362 -0.121503 0.041 Uiso 1 1 calc R . . . .
C43 C 0.32465(5) -0.07765(9) 0.52333(16) 0.0356(4) Uani 1 1 d . . . . .
C48 C 0.32705(5) -0.15166(9) 0.51632(16) 0.0367(4) Uani 1 1 d . . . . .
C49 C 0.36059(5) -0.16697(8) 0.47237(16) 0.0379(4) Uani 1 1 d . . . . .
C36 C 0.36162(5) 0.02556(8) 0.47206(16) 0.0355(4) Uani 1 1 d . . . . .
C33 C 0.37136(5) 0.17060(8) 0.44649(15) 0.0337(4) Uani 1 1 d . . . . .
C44 C 0.29549(5) -0.04443(10) 0.56381(17) 0.0408(4) Uani 1 1 d . . . . .
H44 H 0.294010 0.005453 0.567637 0.049 Uiso 1 1 calc R . . . .
C47 C 0.29904(5) -0.19320(10) 0.54965(17) 0.0444(5) Uani 1 1 d . . . . .
H47 H 0.299941 -0.243092 0.544351 0.053 Uiso 1 1 calc R . . . .
C6 C 0.47862(5) 0.59505(10) 0.95005(16) 0.0377(4) Uani 1 1 d . . . . .
H6 H 0.480004 0.545095 0.953632 0.045 Uiso 1 1 calc R . . . .
C29 C 0.21757(5) 0.68206(10) -0.06006(18) 0.0459(5) Uani 1 1 d . . . . .
H29 H 0.198830 0.713660 -0.044450 0.055 Uiso 1 1 calc R . . . .
C50 C 0.37785(6) -0.22941(9) 0.44654(17) 0.0442(5) Uani 1 1 d . . . . .
H50 H 0.367253 -0.273877 0.458909 0.053 Uiso 1 1 calc R . . . .
C31 C 0.24597(5) 0.62061(10) -0.20343(17) 0.0436(4) Uani 1 1 d . . . . .
H31 H 0.246839 0.609925 -0.286072 0.052 Uiso 1 1 calc R . . . .
C54 C 0.37724(5) -0.10192(9) 0.45341(17) 0.0387(4) Uani 1 1 d . . . . .
C30 C 0.21876(5) 0.66683(10) -0.18016(18) 0.0472(5) Uani 1 1 d . . . . .
H30 H 0.200918 0.688030 -0.246980 0.057 Uiso 1 1 calc R . . . .
C5 C 0.49380(5) 0.63353(11) 1.05553(17) 0.0440(5) Uani 1 1 d . . . . .
H5 H 0.505323 0.609941 1.130318 0.053 Uiso 1 1 calc R . . . .
C2 C 0.46001(6) 0.70045(10) 0.83704(17) 0.0453(5) Uani 1 1 d . . . . .
H2 H 0.448469 0.724375 0.762632 0.054 Uiso 1 1 calc R . . . .
C4 C 0.49229(6) 0.70554(11) 1.05253(18) 0.0496(5) Uani 1 1 d . . . . .
H4 H 0.502755 0.732179 1.124843 0.060 Uiso 1 1 calc R . . . .
C51 C 0.41050(6) -0.22523(10) 0.40284(19) 0.0516(5) Uani 1 1 d . . . . .
H51 H 0.422250 -0.267296 0.384136 0.062 Uiso 1 1 calc R . . . .
C46 C 0.27012(6) -0.16062(11) 0.59029(19) 0.0494(5) Uani 1 1 d . . . . .
H46 H 0.250953 -0.188361 0.613078 0.059 Uiso 1 1 calc R . . . .
C45 C 0.26863(5) -0.08726(10) 0.59837(19) 0.0478(5) Uani 1 1 d . . . . .
H45 H 0.248697 -0.066152 0.628344 0.057 Uiso 1 1 calc R . . . .
C53 C 0.41015(6) -0.09755(10) 0.41004(19) 0.0488(5) Uani 1 1 d . . . . .
H53 H 0.420983 -0.053324 0.397596 0.059 Uiso 1 1 calc R . . . .
C52 C 0.42660(6) -0.16012(10) 0.3856(2) 0.0539(5) Uani 1 1 d . . . . .
H52 H 0.449309 -0.158821 0.356441 0.065 Uiso 1 1 calc R . . . .
C3 C 0.47541(7) 0.73900(11) 0.94345(19) 0.0586(6) Uani 1 1 d . . . . .
H3 H 0.474271 0.788992 0.940864 0.070 Uiso 1 1 calc R . . . .
C35 C 0.36529(10) 0.06820(16) 0.5762(3) 0.0294(7) Uani 0.5 1 d . . P A 1
H35 H 0.364523 0.048064 0.653654 0.035 Uiso 0.5 1 calc R . P A 1
C37 C 0.36237(12) 0.05556(18) 0.3586(3) 0.0349(8) Uani 0.5 1 d . . P A 1
H37 H 0.359276 0.026658 0.287249 0.042 Uiso 0.5 1 calc R . P A 1
C38 C 0.36763(12) 0.12754(18) 0.3495(3) 0.0331(8) Uani 0.5 1 d . . P A 1
H38 H 0.368620 0.146888 0.271591 0.040 Uiso 0.5 1 calc R . P A 1
C34 C 0.37004(9) 0.13997(16) 0.5658(3) 0.0272(6) Uani 0.5 1 d . . P A 1
H34 H 0.372447 0.169414 0.636192 0.033 Uiso 0.5 1 calc R . P A 1
C42 C 0.39749(14) 0.1322(2) 0.5308(4) 0.0548(11) Uani 0.5 1 d . . P A 2
H42 H 0.419398 0.155237 0.578863 0.066 Uiso 0.5 1 calc R . P A 2
C39 C 0.34416(14) 0.13173(19) 0.3610(4) 0.0432(9) Uani 0.5 1 d . . P A 2
H39 H 0.328833 0.154793 0.290848 0.052 Uiso 0.5 1 calc R . P A 2
C41 C 0.39290(14) 0.0607(2) 0.5479(4) 0.0592(12) Uani 0.5 1 d . . P A 2
H41 H 0.410630 0.035792 0.610084 0.071 Uiso 0.5 1 calc R . P A 2
C40 C 0.33932(14) 0.0603(2) 0.3773(4) 0.0454(9) Uani 0.5 1 d . . P A 2
H40 H 0.319885 0.035590 0.320448 0.054 Uiso 0.5 1 calc R . P A 2


_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
O1 C20 1.2299(17) . ?
O2 C13 1.2310(18) . ?
N1 C10 1.4206(18) . ?
N1 C22 1.4201(18) . ?
N1 C15 1.3955(18) . ?
N2 C43 1.391(2) . ?
N2 C36 1.428(2) . ?
N2 C54 1.392(2) . ?
C10 C11 1.398(2) . ?
C10 C9 1.404(2) . ?
C22 C23 1.402(2) . ?
C22 C21 1.401(2) . ?
C15 C16 1.410(2) . ?
C15 C14 1.408(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.396(2) . ?
C12 C7 1.384(2) . ?
C11 C13 1.465(2) . ?
C7 C8 1.408(2) . ?
C7 C1 1.490(2) . ?
C16 C20 1.469(2) . ?
C16 C19 1.393(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(2) . ?
C14 C13 1.462(2) . ?
C14 C17 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(2) . ?
C20 C21 1.473(2) . ?
C25 C26 1.385(2) . ?
C25 C27 1.485(2) . ?
C25 C24 1.405(2) . ?
C21 C26 1.401(2) . ?
C26 H26 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.395(2) . ?
C8 H8 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.389(2) . ?
C18 C33 1.488(2) . ?
C27 C28 1.395(2) . ?
C27 C32 1.396(2) . ?
C24 H24 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.389(2) . ?
C1 C6 1.394(2) . ?
C1 C2 1.386(2) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(2) . ?
C43 C48 1.411(2) . ?
C43 C44 1.390(3) . ?
C48 C49 1.438(3) . ?
C48 C47 1.399(3) . ?
C49 C50 1.400(2) . ?
C49 C54 1.411(2) . ?
C36 C35 1.394(4) . ?
C36 C37 1.392(4) . ?
C36 C41 1.407(4) . ?
C36 C40 1.339(4) . ?
C33 C38 1.336(4) . ?
C33 C34 1.461(4) . ?
C33 C42 1.372(4) . ?
C33 C39 1.404(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(3) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.381(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.379(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.386(3) . ?
C54 C53 1.386(3) . ?
C30 H30 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.368(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.378(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.398(3) . ?
C46 H46 0.9500 . ?
C46 C45 1.397(3) . ?
C45 H45 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.383(3) . ?
C52 H52 0.9500 . ?
C3 H3 0.9500 . ?
C35 H35 0.9500 . ?
C35 C34 1.381(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C34 H34 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.385(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(5) . ?
C41 H41 0.9500 . ?
C40 H40 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 N1 C10 122.67(12) . . ?
C15 N1 C10 118.86(12) . . ?
C15 N1 C22 118.29(12) . . ?
C43 N2 C36 125.87(14) . . ?
C43 N2 C54 108.68(14) . . ?
C54 N2 C36 125.26(15) . . ?
C11 C10 N1 120.38(13) . . ?
C11 C10 C9 117.55(13) . . ?
C9 C10 N1 121.98(13) . . ?
C23 C22 N1 121.98(13) . . ?
C21 C22 N1 119.72(13) . . ?
C21 C22 C23 118.15(13) . . ?
N1 C15 C16 121.12(13) . . ?
N1 C15 C14 120.94(13) . . ?
C14 C15 C16 117.93(13) . . ?
C11 C12 H12 118.8 . . ?
C7 C12 H12 118.8 . . ?
C7 C12 C11 122.39(14) . . ?
C10 C11 C13 121.03(13) . . ?
C12 C11 C10 120.27(14) . . ?
C12 C11 C13 118.66(13) . . ?
C12 C7 C8 115.98(14) . . ?
C12 C7 C1 121.75(14) . . ?
C8 C7 C1 122.27(14) . . ?
C15 C16 C20 120.23(13) . . ?
C19 C16 C15 120.09(14) . . ?
C19 C16 C20 119.67(13) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.38(14) . . ?
C8 C9 H9 119.8 . . ?
C15 C14 C13 120.94(13) . . ?
C17 C14 C15 120.24(14) . . ?
C17 C14 C13 118.82(14) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.41(14) . . ?
C24 C23 H23 119.8 . . ?
O2 C13 C11 122.19(14) . . ?
O2 C13 C14 122.11(14) . . ?
C14 C13 C11 115.61(13) . . ?
O1 C20 C16 122.54(14) . . ?
O1 C20 C21 122.65(14) . . ?
C16 C20 C21 114.66(13) . . ?
C26 C25 C27 121.53(14) . . ?
C26 C25 C24 116.60(14) . . ?
C24 C25 C27 121.80(14) . . ?
C22 C21 C20 121.18(13) . . ?
C26 C21 C22 120.02(14) . . ?
C26 C21 C20 118.47(13) . . ?
C25 C26 C21 122.23(14) . . ?
C25 C26 H26 118.9 . . ?
C21 C26 H26 118.9 . . ?
C16 C19 H19 118.9 . . ?
C16 C19 C18 122.21(14) . . ?
C18 C19 H19 118.9 . . ?
C7 C8 H8 118.7 . . ?
C9 C8 C7 122.51(14) . . ?
C9 C8 H8 118.7 . . ?
C14 C17 H17 118.7 . . ?
C14 C17 C18 122.53(14) . . ?
C18 C17 H17 118.7 . . ?
C19 C18 C33 122.41(14) . . ?
C17 C18 C19 116.95(14) . . ?
C17 C18 C33 120.62(14) . . ?
C28 C27 C25 121.13(15) . . ?
C28 C27 C32 118.07(15) . . ?
C32 C27 C25 120.79(14) . . ?
C23 C24 C25 122.43(14) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.55(17) . . ?
C29 C28 H28 119.7 . . ?
C6 C1 C7 121.29(15) . . ?
C2 C1 C7 121.32(15) . . ?
C2 C1 C6 117.31(15) . . ?
C27 C32 H32 119.3 . . ?
C31 C32 C27 121.41(16) . . ?
C31 C32 H32 119.3 . . ?
N2 C43 C48 108.84(15) . . ?
C44 C43 N2 129.08(15) . . ?
C44 C43 C48 122.08(17) . . ?
C43 C48 C49 106.73(15) . . ?
C47 C48 C43 119.25(17) . . ?
C47 C48 C49 134.02(16) . . ?
C50 C49 C48 133.77(17) . . ?
C50 C49 C54 119.00(18) . . ?
C54 C49 C48 107.23(15) . . ?
C35 C36 N2 117.78(19) . . ?
C37 C36 N2 122.24(19) . . ?
C37 C36 C35 119.9(2) . . ?
C41 C36 N2 121.7(2) . . ?
C40 C36 N2 118.9(2) . . ?
C40 C36 C41 119.0(3) . . ?
C38 C33 C18 123.1(2) . . ?
C38 C33 C34 118.2(2) . . ?
C34 C33 C18 118.58(17) . . ?
C42 C33 C18 122.2(2) . . ?
C42 C33 C39 116.2(3) . . ?
C39 C33 C18 121.3(2) . . ?
C43 C44 H44 121.4 . . ?
C45 C44 C43 117.11(17) . . ?
C45 C44 H44 121.4 . . ?
C48 C47 H47 120.5 . . ?
C46 C47 C48 118.97(17) . . ?
C46 C47 H47 120.5 . . ?
C1 C6 H6 119.1 . . ?
C5 C6 C1 121.85(18) . . ?
C5 C6 H6 119.1 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.44(17) . . ?
C30 C29 H29 119.8 . . ?
C49 C50 H50 120.6 . . ?
C51 C50 C49 118.83(17) . . ?
C51 C50 H50 120.6 . . ?
C32 C31 H31 120.2 . . ?
C30 C31 C32 119.52(17) . . ?
C30 C31 H31 120.2 . . ?
N2 C54 C49 108.51(16) . . ?
C53 C54 N2 129.17(16) . . ?
C53 C54 C49 122.31(16) . . ?
C29 C30 C31 120.00(17) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.14(18) . . ?
C4 C5 H5 119.9 . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.64(18) . . ?
C3 C2 H2 119.7 . . ?
C5 C4 H4 120.4 . . ?
C5 C4 C3 119.26(17) . . ?
C3 C4 H4 120.4 . . ?
C50 C51 H51 119.4 . . ?
C50 C51 C52 121.11(18) . . ?
C52 C51 H51 119.4 . . ?
C47 C46 H46 119.6 . . ?
C47 C46 C45 120.80(19) . . ?
C45 C46 H46 119.6 . . ?
C44 C45 C46 121.77(19) . . ?
C44 C45 H45 119.1 . . ?
C46 C45 H45 119.1 . . ?
C54 C53 H53 121.3 . . ?
C52 C53 C54 117.38(18) . . ?
C52 C53 H53 121.3 . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(2) . . ?
C53 C52 H52 119.3 . . ?
C2 C3 H3 119.6 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C36 C35 H35 120.3 . . ?
C34 C35 C36 119.5(3) . . ?
C34 C35 H35 120.3 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.1(3) . . ?
C38 C37 H37 119.9 . . ?
C33 C38 C37 122.2(3) . . ?
C33 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C42 H42 119.0 . . ?
C33 C42 C41 122.0(3) . . ?
C41 C42 H42 119.0 . . ?
C33 C39 H39 119.5 . . ?
C40 C39 C33 121.0(3) . . ?
C40 C39 H39 119.5 . . ?
C36 C41 H41 120.4 . . ?
C42 C41 C36 119.1(3) . . ?
C42 C41 H41 120.4 . . ?
C36 C40 C39 121.0(3) . . ?
C36 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
2 0 0 1.162
4 0 0 2.325
1 1 0 1.220
0 2 0 2.146
3 3 0 3.662
0 4 0 4.294
-11 1 1 6.326
-9 1 1 5.240
-7 1 1 4.201
-10 2 1 6.072
-10 0 2 6.142
-8 0 2 5.251
-6 0 2 4.489
0 0 2 3.767
4 0 2 4.876
-9 1 2 5.785
3 1 2 4.639

_platon_squeeze_details          
;
TITL 2_0m_a.res in C2/c
CELL   36.0644   18.9834   11.1339     90.00    103.70     90.00
SPGR C2/c
# Solvent Accessible Volume =       859
# Electrons Found in S.A.V. =       149
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.500 0.109 0.249 !       2.26 eA-3
C102 1.000 0.391 0.249 !       2.24 eA-3
C103 0.979 0.498 0.783 !       1.86 eA-3
C104 0.522 0.063 0.185 !       1.60 eA-3
C105 0.978 0.437 0.815 !       1.60 eA-3
C106 0.970 0.439 0.762 !       1.59 eA-3
C107 1.000 0.484 0.259 !       1.40 eA-3
Q108 0.696 0.344 0.752 !       0.88 eA-3
Q109 0.845 0.096 0.412 !       0.82 eA-3
C110 0.024 0.423 0.445 !       0.81 eA-3
Q111 0.099 0.232 0.392 !       0.80 eA-3
Q112 0.802 0.030 0.543 !       0.79 eA-3
Q113 0.440 0.344 0.085 !       0.78 eA-3
Q114 0.709 0.437 0.126 !       0.76 eA-3
Q115 0.095 0.107 0.069 !       0.76 eA-3
Q116 0.058 0.015 0.180 !       0.75 eA-3
Q117 0.527 0.111 0.831 !       0.73 eA-3
Q118 0.702 0.190 0.750 !       0.70 eA-3
Q119 0.652 0.265 0.239 !       0.68 eA-3
Q120 0.520 0.454 0.054 !       0.65 eA-3
Q121 0.249 0.189 0.113 !       0.64 eA-3
Q122 0.242 0.345 0.618 !       0.63 eA-3
Q123 0.301 0.250 0.043 !       0.62 eA-3
Q124 0.133 0.217 0.052 !       0.62 eA-3
Q125 0.447 0.261 0.276 !       0.60 eA-3
Q126 0.077 0.455 0.087 !       0.60 eA-3
Q127 0.293 0.018 0.553 !       0.58 eA-3
Q128 0.048 0.346 0.140 !       0.58 eA-3
Q129 0.753 0.060 0.376 !       0.58 eA-3
Q130 0.747 0.106 0.720 !       0.57 eA-3
Q131 0.697 0.219 0.943 !       0.53 eA-3
Q132 0.421 0.267 0.880 !       0.52 eA-3
Q133 0.997 0.237 0.354 !       0.52 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 -0.010 431 75 ' '
2 0.500 1.000 0.004 431 75 ' '

_platon_squeeze_void_probe_radius 1.20

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

data_ph_sq
_database_code_depnum_ccdc_archive 'CCDC 2026179'
loop_
_audit_author_name
_audit_author_address
jj
;Suzhou university
China
;
_audit_update_record             
;
2020-08-30 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2019-12-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 N2 O2'
_chemical_formula_sum            'C50 H30 N2 O2'
_chemical_formula_weight         690.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.6522(19)
_cell_length_b                   9.9140(13)
_cell_length_c                   28.653(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.009(5)
_cell_angle_gamma                90
_cell_volume                     3840.3(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1603
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.756
_cell_measurement_theta_min      2.547
_shelx_estimated_absorpt_T_max   0.999
_shelx_estimated_absorpt_T_min   0.994
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1078 before and 0.0694 after correction. The Ratio of minimum to maximum transmission is 0.8218. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1479
_diffrn_reflns_av_unetI/netI     0.1439
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25861
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.176
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3021
_reflns_number_total             6741
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      0.937
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0595P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1626
_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:
 C23(H23), C34(H34), C24(H24), C17(H17), C26(H26), C12(H12), C19(H19),
 C43(H43), C9(H9), C40(H40), C28(H28), C8(H8), C42(H42), C38(H38), C41(H41),
 C37(H37), C32(H32), C29(H29), C1(H1), C31(H31), C5(H5), C50(H50), C30(H30),
 C46(H46), C4(H4), C3(H3), C2(H2), C48(H48), C47(H47), C49(H49)
;
_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
O1 O 0.5024(2) 0.8717(3) 0.09142(9) 0.0444(7) Uani 1 1 d . . . . .
O2 O 0.3156(2) 0.4001(3) -0.08680(8) 0.0453(7) Uani 1 1 d . . . . .
N1 N 0.4823(2) 0.7341(3) -0.04406(10) 0.0310(7) Uani 1 1 d . . . . .
N2 N 0.1563(2) 0.2719(3) 0.19728(10) 0.0355(8) Uani 1 1 d . . . . .
C15 C 0.4356(3) 0.6622(3) -0.01131(12) 0.0296(9) Uani 1 1 d . . . . .
C25 C 0.3850(3) 0.6709(4) -0.19025(12) 0.0303(9) Uani 1 1 d . . . . .
C10 C 0.5608(3) 0.8229(3) -0.02673(12) 0.0322(9) Uani 1 1 d . . . . .
C23 C 0.4641(3) 0.8127(3) -0.12638(12) 0.0327(9) Uani 1 1 d . . . . .
H23 H 0.495299 0.895628 -0.116609 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3752(3) 0.5501(3) -0.02514(12) 0.0297(9) Uani 1 1 d . . . . .
C20 C 0.3598(3) 0.5058(4) -0.07437(12) 0.0318(9) Uani 1 1 d . . . . .
C22 C 0.4492(3) 0.7147(3) -0.09253(12) 0.0307(9) Uani 1 1 d . . . . .
C34 C 0.3366(3) 0.4352(3) 0.13731(12) 0.0315(9) Uani 1 1 d . . . . .
H34 H 0.400941 0.471604 0.146102 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4338(3) 0.7893(3) -0.17354(12) 0.0325(9) Uani 1 1 d . . . . .
H24 H 0.446517 0.856158 -0.195665 0.039 Uiso 1 1 calc R . . . .
C33 C 0.2918(3) 0.4436(4) 0.09077(12) 0.0320(9) Uani 1 1 d . . . . .
C17 C 0.3298(3) 0.4791(4) 0.00813(12) 0.0306(9) Uani 1 1 d . . . . .
H17 H 0.289673 0.403347 -0.001780 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3944(3) 0.5990(3) -0.10831(12) 0.0297(9) Uani 1 1 d . . . . .
C14 C 0.4470(3) 0.7012(3) 0.03641(12) 0.0297(9) Uani 1 1 d . . . . .
C26 C 0.3650(3) 0.5784(4) -0.15631(12) 0.0316(9) Uani 1 1 d . . . . .
H26 H 0.330088 0.498190 -0.166230 0.038 Uiso 1 1 calc R . . . .
C39 C 0.3099(3) 0.3543(3) 0.22104(12) 0.0303(9) Uani 1 1 d . . . . .
C12 C 0.6395(3) 0.9692(4) 0.03530(12) 0.0359(10) Uani 1 1 d . . . . .
H12 H 0.642129 1.004116 0.066325 0.043 Uiso 1 1 calc R . . . .
C35 C 0.2876(3) 0.3738(3) 0.17098(12) 0.0314(9) Uani 1 1 d . . . . .
C18 C 0.3419(3) 0.5163(3) 0.05527(12) 0.0303(9) Uani 1 1 d . . . . .
C11 C 0.5679(3) 0.8715(3) 0.01951(12) 0.0313(9) Uani 1 1 d . . . . .
C45 C 0.0597(3) 0.2188(4) 0.19873(13) 0.0392(10) Uani 1 1 d . . . . .
C19 C 0.4004(3) 0.6280(4) 0.06818(12) 0.0329(9) Uani 1 1 d . . . . .
H19 H 0.409077 0.655588 0.100243 0.040 Uiso 1 1 calc R . . . .
C43 C 0.2240(3) 0.2622(4) 0.28356(13) 0.0385(10) Uani 1 1 d . . . . .
H43 H 0.167231 0.222054 0.293544 0.046 Uiso 1 1 calc R . . . .
C9 C 0.6343(3) 0.8586(4) -0.05379(13) 0.0387(10) Uani 1 1 d . . . . .
H9 H 0.635628 0.818483 -0.083811 0.046 Uiso 1 1 calc R . . . .
C44 C 0.2271(3) 0.2935(4) 0.23642(13) 0.0321(9) Uani 1 1 d . . . . .
C36 C 0.1923(3) 0.3209(4) 0.15751(12) 0.0324(9) Uani 1 1 d . . . . .
C13 C 0.5047(3) 0.8206(4) 0.05211(13) 0.0350(9) Uani 1 1 d . . . . .
C27 C 0.3539(3) 0.6473(4) -0.24116(12) 0.0307(9) Uani 1 1 d . . . . .
C40 C 0.3929(3) 0.3810(4) 0.25418(13) 0.0363(10) Uani 1 1 d . . . . .
H40 H 0.450297 0.420160 0.244513 0.044 Uiso 1 1 calc R . . . .
C7 C 0.7062(3) 1.0158(4) 0.00697(13) 0.0386(10) Uani 1 1 d . . . . .
C28 C 0.3258(3) 0.7548(4) -0.27136(12) 0.0355(10) Uani 1 1 d . . . . .
H28 H 0.325675 0.843842 -0.259125 0.043 Uiso 1 1 calc R . . . .
C8 C 0.7050(3) 0.9522(4) -0.03678(13) 0.0401(10) Uani 1 1 d . . . . .
H8 H 0.754992 0.974430 -0.055466 0.048 Uiso 1 1 calc R . . . .
C42 C 0.3079(3) 0.2922(4) 0.31546(13) 0.0396(10) Uani 1 1 d . . . . .
H42 H 0.308234 0.272652 0.347936 0.048 Uiso 1 1 calc R . . . .
C38 C 0.1976(3) 0.3856(4) 0.07772(13) 0.0371(10) Uani 1 1 d . . . . .
H38 H 0.168148 0.389048 0.045679 0.045 Uiso 1 1 calc R . . . .
C41 C 0.3909(3) 0.3502(4) 0.30073(13) 0.0418(10) Uani 1 1 d . . . . .
H41 H 0.447238 0.368934 0.323215 0.050 Uiso 1 1 calc R . . . .
C37 C 0.1472(3) 0.3239(4) 0.11047(13) 0.0390(10) Uani 1 1 d . . . . .
H37 H 0.083895 0.284685 0.101396 0.047 Uiso 1 1 calc R . . . .
C6 C 0.7757(3) 1.1295(4) 0.02205(14) 0.0414(10) Uani 1 1 d . . . . .
C32 C 0.3536(3) 0.5182(4) -0.26032(13) 0.0370(10) Uani 1 1 d . . . . .
H32 H 0.371264 0.443327 -0.240220 0.044 Uiso 1 1 calc R . . . .
C29 C 0.2979(3) 0.7328(4) -0.31914(13) 0.0467(11) Uani 1 1 d . . . . .
H29 H 0.277398 0.806579 -0.339303 0.056 Uiso 1 1 calc R . . . .
C1 C 0.7998(3) 1.1641(4) 0.06902(15) 0.0517(12) Uani 1 1 d . . . . .
H1 H 0.774830 1.111492 0.092471 0.062 Uiso 1 1 calc R . . . .
C31 C 0.3278(3) 0.4974(4) -0.30825(13) 0.0441(11) Uani 1 1 d . . . . .
H31 H 0.329385 0.408971 -0.320909 0.053 Uiso 1 1 calc R . . . .
C5 C 0.8121(3) 1.2083(4) -0.01119(16) 0.0515(12) Uani 1 1 d . . . . .
H5 H 0.795150 1.186879 -0.043623 0.062 Uiso 1 1 calc R . . . .
C50 C 0.0338(3) 0.0925(5) 0.18205(16) 0.0574(13) Uani 1 1 d . . . . .
H50 H 0.080573 0.038393 0.168972 0.069 Uiso 1 1 calc R . . . .
C30 C 0.2999(3) 0.6049(4) -0.33757(14) 0.0537(12) Uani 1 1 d . . . . .
H30 H 0.281991 0.590702 -0.370445 0.064 Uiso 1 1 calc R . . . .
C46 C -0.0089(3) 0.2973(5) 0.21769(16) 0.0632(14) Uani 1 1 d . . . . .
H46 H 0.007932 0.385709 0.228860 0.076 Uiso 1 1 calc R . . . .
C4 C 0.8736(3) 1.3195(4) 0.00166(17) 0.0559(12) Uani 1 1 d . . . . .
H4 H 0.899750 1.371381 -0.021593 0.067 Uiso 1 1 calc R . . . .
C3 C 0.8952(3) 1.3519(5) 0.04893(17) 0.0586(13) Uani 1 1 d . . . . .
H3 H 0.935004 1.428569 0.058182 0.070 Uiso 1 1 calc R . . . .
C2 C 0.8600(3) 1.2747(5) 0.08246(17) 0.0599(13) Uani 1 1 d . . . . .
H2 H 0.876546 1.296530 0.114889 0.072 Uiso 1 1 calc R . . . .
C48 C -0.1286(4) 0.1194(6) 0.20344(17) 0.0667(15) Uani 1 1 d . . . . .
H48 H -0.193018 0.085119 0.205139 0.080 Uiso 1 1 calc R . . . .
C47 C -0.1024(4) 0.2453(6) 0.22015(18) 0.0749(16) Uani 1 1 d . . . . .
H47 H -0.149154 0.298241 0.233712 0.090 Uiso 1 1 calc R . . . .
C49 C -0.0606(4) 0.0432(5) 0.18420(17) 0.0673(14) Uani 1 1 d . . . . .
H49 H -0.078219 -0.044174 0.172219 0.081 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
O1 C13 1.239(4) . ?
O2 C20 1.237(4) . ?
N1 C15 1.401(4) . ?
N1 C10 1.421(4) . ?
N1 C22 1.412(4) . ?
N2 C45 1.425(5) . ?
N2 C44 1.392(5) . ?
N2 C36 1.390(4) . ?
C15 C16 1.408(5) . ?
C15 C14 1.408(5) . ?
C25 C24 1.400(5) . ?
C25 C26 1.391(4) . ?
C25 C27 1.480(5) . ?
C10 C11 1.401(5) . ?
C10 C9 1.397(5) . ?
C23 H23 0.9500 . ?
C23 C22 1.407(4) . ?
C23 C24 1.377(5) . ?
C16 C20 1.464(5) . ?
C16 C17 1.397(4) . ?
C20 C21 1.466(5) . ?
C22 C21 1.409(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(5) . ?
C34 C35 1.390(4) . ?
C24 H24 0.9500 . ?
C33 C18 1.489(4) . ?
C33 C38 1.411(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C21 C26 1.393(5) . ?
C14 C19 1.386(4) . ?
C14 C13 1.458(5) . ?
C26 H26 0.9500 . ?
C39 C35 1.437(5) . ?
C39 C44 1.404(5) . ?
C39 C40 1.399(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.405(5) . ?
C12 C7 1.381(5) . ?
C35 C36 1.405(5) . ?
C18 C19 1.385(5) . ?
C11 C13 1.448(5) . ?
C45 C50 1.369(5) . ?
C45 C46 1.386(5) . ?
C19 H19 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.392(5) . ?
C43 C42 1.395(5) . ?
C9 H9 0.9500 . ?
C9 C8 1.378(5) . ?
C36 C37 1.402(5) . ?
C27 C28 1.393(5) . ?
C27 C32 1.392(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.372(5) . ?
C7 C8 1.402(5) . ?
C7 C6 1.497(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.386(5) . ?
C8 H8 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.388(5) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(5) . ?
C41 H41 0.9500 . ?
C37 H37 0.9500 . ?
C6 C1 1.383(5) . ?
C6 C5 1.377(5) . ?
C32 H32 0.9500 . ?
C32 C31 1.385(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.375(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.378(5) . ?
C5 H5 0.9500 . ?
C5 C4 1.403(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.387(6) . ?
C30 H30 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(6) . ?
C3 H3 0.9500 . ?
C3 C2 1.367(6) . ?
C2 H2 0.9500 . ?
C48 H48 0.9500 . ?
C48 C47 1.367(6) . ?
C48 C49 1.371(6) . ?
C47 H47 0.9500 . ?
C49 H49 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
C15 N1 C10 118.2(3) . . ?
C15 N1 C22 118.5(3) . . ?
C22 N1 C10 123.4(3) . . ?
C44 N2 C45 125.1(3) . . ?
C36 N2 C45 126.0(3) . . ?
C36 N2 C44 108.8(3) . . ?
N1 C15 C16 121.1(3) . . ?
N1 C15 C14 120.8(3) . . ?
C14 C15 C16 118.1(3) . . ?
C24 C25 C27 121.8(3) . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 C27 121.8(3) . . ?
C11 C10 N1 119.6(3) . . ?
C9 C10 N1 121.9(3) . . ?
C9 C10 C11 118.5(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C24 C23 C22 120.5(3) . . ?
C15 C16 C20 120.5(3) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 C20 119.3(3) . . ?
O2 C20 C16 122.0(3) . . ?
O2 C20 C21 122.2(3) . . ?
C16 C20 C21 115.7(3) . . ?
C23 C22 N1 121.8(3) . . ?
C23 C22 C21 117.5(3) . . ?
C21 C22 N1 120.6(3) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C25 C24 H24 118.6 . . ?
C23 C24 C25 122.7(3) . . ?
C23 C24 H24 118.6 . . ?
C34 C33 C18 120.1(3) . . ?
C34 C33 C38 119.6(3) . . ?
C38 C33 C18 120.3(3) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.8(3) . . ?
C18 C17 H17 119.1 . . ?
C22 C21 C20 120.4(3) . . ?
C26 C21 C20 119.2(3) . . ?
C26 C21 C22 120.2(3) . . ?
C15 C14 C13 120.3(3) . . ?
C19 C14 C15 119.7(3) . . ?
C19 C14 C13 120.0(3) . . ?
C25 C26 H26 118.8 . . ?
C21 C26 C25 122.4(3) . . ?
C21 C26 H26 118.8 . . ?
C44 C39 C35 107.6(3) . . ?
C40 C39 C35 133.7(3) . . ?
C40 C39 C44 118.6(3) . . ?
C11 C12 H12 119.1 . . ?
C7 C12 H12 119.1 . . ?
C7 C12 C11 121.8(3) . . ?
C34 C35 C39 134.1(4) . . ?
C34 C35 C36 119.4(3) . . ?
C36 C35 C39 106.5(3) . . ?
C17 C18 C33 122.2(3) . . ?
C19 C18 C33 120.5(3) . . ?
C19 C18 C17 117.3(3) . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 C13 121.4(3) . . ?
C12 C11 C13 118.9(3) . . ?
C50 C45 N2 121.5(4) . . ?
C50 C45 C46 119.7(4) . . ?
C46 C45 N2 118.8(4) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 C14 122.9(3) . . ?
C18 C19 H19 118.5 . . ?
C44 C43 H43 121.5 . . ?
C44 C43 C42 117.1(4) . . ?
C42 C43 H43 121.5 . . ?
C10 C9 H9 120.1 . . ?
C8 C9 C10 119.8(4) . . ?
C8 C9 H9 120.1 . . ?
N2 C44 C39 108.2(3) . . ?
N2 C44 C43 129.5(3) . . ?
C43 C44 C39 122.3(4) . . ?
N2 C36 C35 108.9(3) . . ?
N2 C36 C37 129.6(4) . . ?
C37 C36 C35 121.5(3) . . ?
O1 C13 C14 122.1(3) . . ?
O1 C13 C11 122.4(3) . . ?
C11 C13 C14 115.4(3) . . ?
C28 C27 C25 120.5(3) . . ?
C28 C27 C32 118.2(3) . . ?
C32 C27 C25 121.3(3) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.6(4) . . ?
C41 C40 H40 120.2 . . ?
C12 C7 C8 116.6(4) . . ?
C12 C7 C6 121.7(3) . . ?
C8 C7 C6 121.7(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(4) . . ?
C29 C28 H28 119.8 . . ?
C9 C8 C7 122.7(4) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C43 C42 H42 119.3 . . ?
C41 C42 C43 121.3(4) . . ?
C41 C42 H42 119.3 . . ?
C33 C38 H38 119.3 . . ?
C37 C38 C33 121.5(3) . . ?
C37 C38 H38 119.3 . . ?
C40 C41 C42 121.0(4) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C36 C37 H37 121.0 . . ?
C38 C37 C36 118.0(4) . . ?
C38 C37 H37 121.0 . . ?
C1 C6 C7 121.5(4) . . ?
C5 C6 C7 120.2(4) . . ?
C5 C6 C1 118.2(4) . . ?
C27 C32 H32 119.5 . . ?
C31 C32 C27 121.0(4) . . ?
C31 C32 H32 119.5 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 121.0(4) . . ?
C2 C1 H1 119.5 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(4) . . ?
C30 C31 H31 120.0 . . ?
C6 C5 H5 119.2 . . ?
C6 C5 C4 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C45 C50 H50 119.9 . . ?
C45 C50 C49 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C29 C30 C31 119.8(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C45 C46 H46 120.4 . . ?
C45 C46 C47 119.2(4) . . ?
C47 C46 H46 120.4 . . ?
C5 C4 H4 120.7 . . ?
C3 C4 C5 118.5(4) . . ?
C3 C4 H4 120.7 . . ?
C4 C3 H3 119.7 . . ?
C2 C3 C4 120.7(4) . . ?
C2 C3 H3 119.7 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 119.9(4) . . ?
C3 C2 H2 120.0 . . ?
C47 C48 H48 120.5 . . ?
C47 C48 C49 119.0(5) . . ?
C49 C48 H48 120.5 . . ?
C46 C47 H47 119.4 . . ?
C48 C47 C46 121.3(5) . . ?
C48 C47 H47 119.4 . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?

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
O2 C20 C21 C22 -176.5(4) . . . . ?
O2 C20 C21 C26 9.2(6) . . . . ?
N1 C15 C16 C20 0.1(5) . . . . ?
N1 C15 C16 C17 179.5(3) . . . . ?
N1 C15 C14 C19 -179.6(3) . . . . ?
N1 C15 C14 C13 2.4(5) . . . . ?
N1 C10 C11 C12 -173.9(3) . . . . ?
N1 C10 C11 C13 7.9(5) . . . . ?
N1 C10 C9 C8 175.5(3) . . . . ?
N1 C22 C21 C20 8.0(5) . . . . ?
N1 C22 C21 C26 -177.8(3) . . . . ?
N2 C45 C50 C49 179.6(4) . . . . ?
N2 C45 C46 C47 -178.7(4) . . . . ?
N2 C36 C37 C38 176.5(3) . . . . ?
C15 N1 C10 C11 -21.5(5) . . . . ?
C15 N1 C10 C9 155.5(3) . . . . ?
C15 N1 C22 C23 156.4(3) . . . . ?
C15 N1 C22 C21 -19.6(5) . . . . ?
C15 C16 C20 O2 172.5(4) . . . . ?
C15 C16 C20 C21 -11.3(5) . . . . ?
C15 C16 C17 C18 0.4(5) . . . . ?
C15 C14 C19 C18 -0.2(6) . . . . ?
C15 C14 C13 O1 167.1(3) . . . . ?
C15 C14 C13 C11 -15.5(5) . . . . ?
C25 C27 C28 C29 179.1(3) . . . . ?
C25 C27 C32 C31 -177.6(3) . . . . ?
C10 N1 C15 C16 -164.4(3) . . . . ?
C10 N1 C15 C14 16.4(5) . . . . ?
C10 N1 C22 C23 -23.7(5) . . . . ?
C10 N1 C22 C21 160.3(3) . . . . ?
C10 C11 C13 O1 -172.3(4) . . . . ?
C10 C11 C13 C14 10.4(5) . . . . ?
C10 C9 C8 C7 -0.8(6) . . . . ?
C23 C22 C21 C20 -168.2(3) . . . . ?
C23 C22 C21 C26 6.0(5) . . . . ?
C16 C15 C14 C19 1.1(5) . . . . ?
C16 C15 C14 C13 -176.9(3) . . . . ?
C16 C20 C21 C22 7.3(5) . . . . ?
C16 C20 C21 C26 -167.0(3) . . . . ?
C16 C17 C18 C33 178.3(3) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C20 C16 C17 C18 179.9(3) . . . . ?
C20 C21 C26 C25 172.2(3) . . . . ?
C22 N1 C15 C16 15.6(5) . . . . ?
C22 N1 C15 C14 -163.7(3) . . . . ?
C22 N1 C10 C11 158.6(3) . . . . ?
C22 N1 C10 C9 -24.5(5) . . . . ?
C22 C23 C24 C25 1.8(6) . . . . ?
C22 C21 C26 C25 -2.1(5) . . . . ?
C34 C33 C18 C17 149.0(4) . . . . ?
C34 C33 C18 C19 -33.3(5) . . . . ?
C34 C33 C38 C37 2.0(6) . . . . ?
C34 C35 C36 N2 -176.6(3) . . . . ?
C34 C35 C36 C37 2.6(5) . . . . ?
C24 C25 C26 C21 -2.0(5) . . . . ?
C24 C25 C27 C28 -32.2(5) . . . . ?
C24 C25 C27 C32 146.6(4) . . . . ?
C24 C23 C22 N1 178.0(3) . . . . ?
C24 C23 C22 C21 -5.9(5) . . . . ?
C33 C34 C35 C39 -176.5(4) . . . . ?
C33 C34 C35 C36 -0.3(5) . . . . ?
C33 C18 C19 C14 -178.5(3) . . . . ?
C33 C38 C37 C36 0.3(6) . . . . ?
C17 C16 C20 O2 -6.9(6) . . . . ?
C17 C16 C20 C21 169.2(3) . . . . ?
C17 C18 C19 C14 -0.6(5) . . . . ?
C14 C15 C16 C20 179.4(3) . . . . ?
C14 C15 C16 C17 -1.2(5) . . . . ?
C26 C25 C24 C23 2.2(5) . . . . ?
C26 C25 C27 C28 146.1(4) . . . . ?
C26 C25 C27 C32 -35.1(5) . . . . ?
C39 C35 C36 N2 0.6(4) . . . . ?
C39 C35 C36 C37 179.8(3) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C12 C11 C13 O1 9.5(6) . . . . ?
C12 C11 C13 C14 -167.9(3) . . . . ?
C12 C7 C8 C9 7.4(6) . . . . ?
C12 C7 C6 C1 21.2(6) . . . . ?
C12 C7 C6 C5 -154.4(4) . . . . ?
C35 C34 C33 C18 176.5(3) . . . . ?
C35 C34 C33 C38 -2.0(5) . . . . ?
C35 C39 C44 N2 1.6(4) . . . . ?
C35 C39 C44 C43 -179.3(3) . . . . ?
C35 C39 C40 C41 179.8(4) . . . . ?
C35 C36 C37 C38 -2.6(6) . . . . ?
C18 C33 C38 C37 -176.5(3) . . . . ?
C11 C10 C9 C8 -7.5(5) . . . . ?
C11 C12 C7 C8 -5.7(5) . . . . ?
C11 C12 C7 C6 173.8(4) . . . . ?
C45 N2 C44 C39 -176.4(3) . . . . ?
C45 N2 C44 C43 4.5(6) . . . . ?
C45 N2 C36 C35 175.5(3) . . . . ?
C45 N2 C36 C37 -3.7(6) . . . . ?
C45 C50 C49 C48 -0.7(7) . . . . ?
C45 C46 C47 C48 -1.3(8) . . . . ?
C19 C14 C13 O1 -10.8(6) . . . . ?
C19 C14 C13 C11 166.5(3) . . . . ?
C43 C42 C41 C40 0.5(6) . . . . ?
C9 C10 C11 C12 9.0(5) . . . . ?
C9 C10 C11 C13 -169.2(3) . . . . ?
C44 N2 C45 C50 -110.0(4) . . . . ?
C44 N2 C45 C46 69.8(5) . . . . ?
C44 N2 C36 C35 0.4(4) . . . . ?
C44 N2 C36 C37 -178.7(4) . . . . ?
C44 C39 C35 C34 175.3(4) . . . . ?
C44 C39 C35 C36 -1.3(4) . . . . ?
C44 C39 C40 C41 -1.4(5) . . . . ?
C44 C43 C42 C41 -0.3(5) . . . . ?
C36 N2 C45 C50 75.7(5) . . . . ?
C36 N2 C45 C46 -104.5(4) . . . . ?
C36 N2 C44 C39 -1.3(4) . . . . ?
C36 N2 C44 C43 179.7(4) . . . . ?
C13 C14 C19 C18 177.8(3) . . . . ?
C27 C25 C24 C23 -179.4(3) . . . . ?
C27 C25 C26 C21 179.6(3) . . . . ?
C27 C28 C29 C30 -1.5(6) . . . . ?
C27 C32 C31 C30 -1.4(6) . . . . ?
C40 C39 C35 C34 -5.8(7) . . . . ?
C40 C39 C35 C36 177.6(4) . . . . ?
C40 C39 C44 N2 -177.5(3) . . . . ?
C40 C39 C44 C43 1.7(5) . . . . ?
C7 C12 C11 C10 -2.4(5) . . . . ?
C7 C12 C11 C13 175.9(3) . . . . ?
C7 C6 C1 C2 -176.3(4) . . . . ?
C7 C6 C5 C4 176.9(4) . . . . ?
C28 C27 C32 C31 1.2(5) . . . . ?
C28 C29 C30 C31 1.3(6) . . . . ?
C8 C7 C6 C1 -159.3(4) . . . . ?
C8 C7 C6 C5 25.1(6) . . . . ?
C42 C43 C44 N2 178.2(4) . . . . ?
C42 C43 C44 C39 -0.8(5) . . . . ?
C38 C33 C18 C17 -32.5(5) . . . . ?
C38 C33 C18 C19 145.2(4) . . . . ?
C6 C7 C8 C9 -172.1(4) . . . . ?
C6 C1 C2 C3 0.8(7) . . . . ?
C6 C5 C4 C3 -1.9(7) . . . . ?
C32 C27 C28 C29 0.2(5) . . . . ?
C32 C31 C30 C29 0.2(6) . . . . ?
C1 C6 C5 C4 1.2(6) . . . . ?
C5 C6 C1 C2 -0.6(7) . . . . ?
C5 C4 C3 C2 2.0(7) . . . . ?
C50 C45 C46 C47 1.1(7) . . . . ?
C46 C45 C50 C49 -0.1(7) . . . . ?
C4 C3 C2 C1 -1.5(7) . . . . ?
C47 C48 C49 C50 0.6(8) . . . . ?
C49 C48 C47 C46 0.4(8) . . . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.506
-3 0 2 4.551
-1 0 2 1.931
0 0 2 1.435
2 0 2 3.515

_platon_squeeze_details          
;
TITL ph_a.res in P-1 New: P21/c
CELL   13.6522    9.9140   28.6530     90.00     98.01     90.00
SPGR P21/c
# Solvent Accessible Volume =       662
# Electrons Found in S.A.V. =       192
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.015 0.188 0.365 !       5.77 eA-3
C102 0.909 0.786 0.036 !       5.48 eA-3
C103 0.113 0.249 0.403 !       3.06 eA-3
C104 0.038 0.029 0.053 !       2.13 eA-3
C105 0.951 0.805 0.097 !       0.96 eA-3
C106 0.951 0.182 0.897 !       0.96 eA-3
C107 0.045 0.061 0.329 !       0.82 eA-3
C108 0.027 0.602 0.567 !       0.78 eA-3
Q109 0.112 0.344 0.381 !       0.75 eA-3
Q110 0.942 0.314 0.435 !       0.71 eA-3
Q111 0.044 0.537 0.134 !       0.70 eA-3
Q112 0.108 0.508 0.155 !       0.69 eA-3
C113 0.169 0.224 0.470 !       0.67 eA-3
Q114 0.876 0.816 0.158 !       0.66 eA-3
Q115 0.124 0.369 0.838 !       0.64 eA-3
C116 0.892 0.339 0.862 !       0.64 eA-3
Q117 0.827 0.908 0.084 !       0.62 eA-3
Q118 0.905 0.567 0.495 !       0.62 eA-3
Q119 0.035 0.945 0.596 !       0.62 eA-3
Q120 0.879 0.340 0.425 !       0.60 eA-3
Q121 0.121 0.405 0.475 !       0.59 eA-3
Q122 0.154 0.124 0.009 !       0.58 eA-3
Q123 1.003 0.316 0.587 !       0.56 eA-3
Q124 1.000 0.338 0.315 !       0.56 eA-3
Q125 0.136 0.089 0.939 !       0.56 eA-3
Q126 0.204 0.058 0.123 !       0.55 eA-3
Q127 0.765 0.809 0.079 !       0.55 eA-3
Q128 0.155 0.749 0.123 !       0.55 eA-3
Q129 0.125 0.627 0.620 !       0.54 eA-3
Q130 0.780 0.869 0.117 !       0.54 eA-3
Q131 0.980 0.785 0.009 !       0.54 eA-3
Q132 0.980 0.493 0.117 !       0.52 eA-3
Q133 0.686 0.369 0.469 !       0.52 eA-3
Q134 0.872 0.727 0.467 !       0.52 eA-3
Q135 0.985 0.776 0.365 !       0.52 eA-3
C136 1.000 1.000 0.000 !       0.51 eA-3
Q137 0.910 0.077 0.384 !       0.51 eA-3
Q138 0.748 0.058 0.754 !       0.50 eA-3
Q139 0.234 0.297 0.461 !       0.50 eA-3
Q140 0.901 0.983 0.073 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 331 96 ' '
2 0.000 0.500 0.500 331 96 ' '

_platon_squeeze_void_probe_radius 1.20

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

data_05163_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 2026181'
loop_
_audit_author_name
_audit_author_address
nn
;Suzhou university
China
;
_audit_update_record             
;
2020-08-30 deposited with the CCDC.	2022-02-25 downloaded from the CCDC.
;
_audit_creation_date             2020-05-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H30 N2 O2'
_chemical_formula_sum            'C50 H30 N2 O2'
_chemical_formula_weight         690.76
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   9.7613(5)
_cell_length_b                   24.3715(13)
_cell_length_c                   17.4760(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.442(2)
_cell_angle_gamma                90
_cell_volume                     4026.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3301
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.843
_cell_measurement_theta_min      2.311
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.987
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1269 before and 0.0644 after correction. The Ratio of minimum to maximum transmission is 0.8846. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.1077
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30446
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         2.059
_diffrn_ambient_temperature      153.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3863
_reflns_number_total             8198
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.240
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8198
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.1772
_refine_ls_R_factor_gt           0.0829
_refine_ls_restrained_S_all      1.004
_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)+(0.1051P)²+2.3508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2031
_refine_ls_wR_factor_ref         0.2607
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 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:
 C42(H42), C24(H24), C28(H28), C40(H40), C44(H44), C20(H20), C29(H29),
 C46(H46), C31(H31), C50(H50), C18(H18), C47(H47), C48(H48), C49(H49), C16(H16),
  C15(H15), C14(H14), C11(H11), C9(H9), C37(H37), C5(H5), C12(H12), C10(H10),
 C2(H2), C33(H33), C36(H36), C35(H35), C4(H4), C34(H34), C3(H3)
;
_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
O1 O 0.3709(3) 0.62709(10) 0.48588(14) 0.0417(6) Uani 1 1 d . U . . .
O2 O 0.8319(3) 0.42366(11) 0.39281(16) 0.0552(8) Uani 1 1 d . U . . .
N1 N 0.7480(3) 0.54370(12) 0.53893(17) 0.0362(7) Uani 1 1 d . U . . .
C45 C 0.6879(4) 0.73455(15) 0.7189(2) 0.0385(9) Uani 1 1 d . U . . .
C39 C 0.6076(4) 0.62158(14) 0.56426(19) 0.0336(8) Uani 1 1 d . U . . .
C42 C 0.5938(4) 0.66775(14) 0.6100(2) 0.0377(9) Uani 1 1 d . U . . .
H42 H 0.504544 0.685438 0.601241 0.045 Uiso 1 1 calc R . . . .
C22 C 0.6484(4) 0.53292(14) 0.4677(2) 0.0351(8) Uani 1 1 d . U . . .
C43 C 0.7062(4) 0.68814(15) 0.6673(2) 0.0376(8) Uani 1 1 d . U . . .
C41 C 0.4886(4) 0.60544(15) 0.4980(2) 0.0354(8) Uani 1 1 d . U . . .
C25 C 0.7997(4) 0.45685(15) 0.4392(2) 0.0436(9) Uani 1 1 d . U . . .
C38 C 0.7365(4) 0.59383(14) 0.5791(2) 0.0356(8) Uani 1 1 d . U . . .
C23 C 0.5231(4) 0.56365(14) 0.44554(19) 0.0346(8) Uani 1 1 d . U . . .
C21 C 0.6729(4) 0.49106(14) 0.4180(2) 0.0380(8) Uani 1 1 d . U . . .
C24 C 0.4248(4) 0.55165(15) 0.3741(2) 0.0379(9) Uani 1 1 d . U . . .
H24 H 0.339752 0.572329 0.359761 0.045 Uiso 1 1 calc R . . . .
N2 N 0.0328(5) 0.55614(15) 0.1035(2) 0.0660(11) Uani 1 1 d . U . . .
C28 C 0.9203(4) 0.50126(16) 0.6505(2) 0.0433(9) Uani 1 1 d . U . . .
H28 H 0.893842 0.526083 0.686212 0.052 Uiso 1 1 calc R . . . .
C40 C 0.8546(4) 0.61766(15) 0.6310(2) 0.0406(9) Uani 1 1 d . U . . .
H40 H 0.945763 0.602055 0.636522 0.049 Uiso 1 1 calc R . . . .
C26 C 0.8830(4) 0.46267(15) 0.5216(2) 0.0404(9) Uani 1 1 d . U . . .
C44 C 0.8391(4) 0.66336(15) 0.6737(2) 0.0428(9) Uani 1 1 d . U . . .
H44 H 0.920271 0.678804 0.708745 0.051 Uiso 1 1 calc R . . . .
C27 C 0.8520(4) 0.50367(15) 0.5703(2) 0.0383(9) Uani 1 1 d . U . . .
C20 C 0.5732(4) 0.48083(15) 0.3469(2) 0.0409(9) Uani 1 1 d . U . . .
H20 H 0.591697 0.452650 0.313271 0.049 Uiso 1 1 calc R . . . .
C29 C 1.0250(4) 0.46362(16) 0.6785(2) 0.0457(10) Uani 1 1 d . U . . .
H29 H 1.069366 0.462995 0.733451 0.055 Uiso 1 1 calc R . . . .
C19 C 0.4478(4) 0.51036(15) 0.3235(2) 0.0408(9) Uani 1 1 d . U . . .
C46 C 0.7777(4) 0.74026(16) 0.7945(2) 0.0473(10) Uani 1 1 d . U . . .
H46 H 0.851481 0.714392 0.812571 0.057 Uiso 1 1 calc R . . . .
C31 C 0.9915(4) 0.42511(16) 0.5509(3) 0.0477(10) Uani 1 1 d . U . . .
H31 H 1.012917 0.398207 0.516260 0.057 Uiso 1 1 calc R . . . .
C30 C 1.0687(4) 0.42603(16) 0.6289(3) 0.0478(10) Uani 1 1 d . U . . .
C50 C 0.5823(4) 0.77353(16) 0.6948(2) 0.0492(10) Uani 1 1 d . U . . .
H50 H 0.520104 0.770788 0.643573 0.059 Uiso 1 1 calc R . . . .
C17 C 0.3398(4) 0.49568(16) 0.2501(2) 0.0436(9) Uani 1 1 d . U . . .
C18 C 0.2435(4) 0.53427(17) 0.2086(2) 0.0479(10) Uani 1 1 d . U . . .
H18 H 0.250686 0.571649 0.224490 0.057 Uiso 1 1 calc R . . . .
C47 C 0.7604(5) 0.78339(17) 0.8436(2) 0.0523(11) Uani 1 1 d . U . . .
H47 H 0.822232 0.786562 0.894810 0.063 Uiso 1 1 calc R . . . .
C48 C 0.6550(4) 0.82124(17) 0.8185(2) 0.0506(10) Uani 1 1 d . U . . .
H48 H 0.643477 0.850591 0.852101 0.061 Uiso 1 1 calc R . . . .
C49 C 0.5656(5) 0.81630(17) 0.7437(2) 0.0518(11) Uani 1 1 d . U . . .
H49 H 0.492315 0.842419 0.725929 0.062 Uiso 1 1 calc R . . . .
C16 C 0.3255(5) 0.44151(17) 0.2244(2) 0.0561(12) Uani 1 1 d . U . . .
H16 H 0.389946 0.414751 0.252017 0.067 Uiso 1 1 calc R . . . .
C32 C 1.1901(5) 0.38870(18) 0.6600(3) 0.0594(12) Uani 1 1 d . U . . .
C13 C 0.1368(5) 0.51764(18) 0.1435(2) 0.0580(12) Uani 1 1 d . U . . .
C15 C 0.2202(6) 0.42558(19) 0.1598(2) 0.0699(14) Uani 1 1 d . U . . .
H15 H 0.213189 0.388325 0.143272 0.084 Uiso 1 1 calc R . . . .
C7 C -0.0755(7) 0.6304(2) 0.0365(2) 0.0759(14) Uani 1 1 d . U . . .
C14 C 0.1247(5) 0.46389(19) 0.1189(2) 0.0689(14) Uani 1 1 d . U . . .
H14 H 0.051704 0.453159 0.074488 0.083 Uiso 1 1 calc R . . . .
C1 C -0.1171(6) 0.5495(2) 0.0917(3) 0.0761(14) Uani 1 1 d . U . . .
C8 C 0.0605(6) 0.6052(2) 0.0694(2) 0.0708(13) Uani 1 1 d . U . . .
C11 C 0.0484(8) 0.7019(3) -0.0103(3) 0.0911(18) Uani 1 1 d . U . . .
H11 H 0.047207 0.735516 -0.037929 0.109 Uiso 1 1 calc R . . . .
C9 C 0.1852(7) 0.6264(2) 0.0631(3) 0.0807(15) Uani 1 1 d . U . . .
H9 H 0.272578 0.608564 0.085487 0.097 Uiso 1 1 calc R . . . .
C37 C 1.2917(5) 0.4015(2) 0.7260(3) 0.0796(15) Uani 1 1 d . U . . .
H37 H 1.283903 0.434565 0.753406 0.095 Uiso 1 1 calc R . . . .
C6 C -0.1836(7) 0.5951(2) 0.0528(3) 0.0852(15) Uani 1 1 d . U . . .
C5 C -0.3330(7) 0.5995(3) 0.0325(4) 0.105(2) Uani 1 1 d . U . . .
H5 H -0.381018 0.630162 0.004607 0.126 Uiso 1 1 calc R . . . .
C12 C -0.0778(8) 0.6803(2) -0.0031(3) 0.0921(18) Uani 1 1 d . U . . .
H12 H -0.164523 0.698833 -0.024465 0.110 Uiso 1 1 calc R . . . .
C10 C 0.1789(8) 0.6762(2) 0.0214(3) 0.0963(18) Uani 1 1 d . U . . .
H10 H 0.263539 0.692584 0.014762 0.116 Uiso 1 1 calc R . . . .
C2 C -0.1916(7) 0.5069(2) 0.1142(4) 0.0945(18) Uani 1 1 d . U . . .
H2 H -0.145013 0.475549 0.141052 0.113 Uiso 1 1 calc R . . . .
C33 C 1.2014(7) 0.3392(2) 0.6208(4) 0.103(2) Uani 1 1 d . U . . .
H33 H 1.131365 0.328912 0.574742 0.123 Uiso 1 1 calc R . . . .
C36 C 1.4072(6) 0.3672(3) 0.7545(4) 0.107(2) Uani 1 1 d . U . . .
H36 H 1.477445 0.377348 0.800540 0.129 Uiso 1 1 calc R . . . .
C35 C 1.4204(9) 0.3197(4) 0.7175(6) 0.137(3) Uani 1 1 d . U . . .
H35 H 1.499364 0.296335 0.737001 0.165 Uiso 1 1 calc R . . . .
C4 C -0.4043(8) 0.5562(3) 0.0560(5) 0.125(3) Uani 1 1 d . U . . .
H4 H -0.504659 0.557558 0.043603 0.150 Uiso 1 1 calc R . . . .
C34 C 1.3171(10) 0.3056(3) 0.6508(5) 0.146(3) Uani 1 1 d . U . . .
H34 H 1.325503 0.272008 0.624719 0.175 Uiso 1 1 calc R . . . .
C3 C -0.3386(8) 0.5120(3) 0.0958(5) 0.127(3) Uani 1 1 d . U . . .
H3 H -0.393528 0.483958 0.111483 0.153 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
O1 C41 1.233(4) . ?
O2 C25 1.239(4) . ?
N1 C22 1.400(4) . ?
N1 C38 1.427(4) . ?
N1 C27 1.416(4) . ?
C45 C43 1.485(5) . ?
C45 C46 1.398(5) . ?
C45 C50 1.388(5) . ?
C39 C42 1.406(5) . ?
C39 C41 1.475(5) . ?
C39 C38 1.395(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(5) . ?
C22 C23 1.404(5) . ?
C22 C21 1.399(5) . ?
C43 C44 1.409(5) . ?
C41 C23 1.465(5) . ?
C25 C21 1.462(5) . ?
C25 C26 1.474(5) . ?
C38 C40 1.403(5) . ?
C23 C24 1.402(5) . ?
C21 C20 1.396(5) . ?
C24 H24 0.9500 . ?
C24 C19 1.394(5) . ?
N2 C13 1.431(5) . ?
N2 C1 1.435(7) . ?
N2 C8 1.392(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.395(5) . ?
C28 C29 1.369(5) . ?
C40 H40 0.9500 . ?
C40 C44 1.371(5) . ?
C26 C27 1.394(5) . ?
C26 C31 1.397(5) . ?
C44 H44 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.391(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.400(5) . ?
C19 C17 1.486(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.383(6) . ?
C30 C32 1.485(6) . ?
C50 H50 0.9500 . ?
C50 C49 1.384(5) . ?
C17 C18 1.398(5) . ?
C17 C16 1.391(5) . ?
C18 H18 0.9500 . ?
C18 C13 1.397(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.370(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(5) . ?
C49 H49 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.380(6) . ?
C32 C37 1.357(7) . ?
C32 C33 1.406(7) . ?
C13 C14 1.375(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.385(6) . ?
C7 C8 1.445(7) . ?
C7 C6 1.443(8) . ?
C7 C12 1.395(7) . ?
C14 H14 0.9500 . ?
C1 C6 1.379(7) . ?
C1 C2 1.380(8) . ?
C8 C9 1.352(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(8) . ?
C11 C10 1.403(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.410(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(7) . ?
C6 C5 1.416(8) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(10) . ?
C12 H12 0.9500 . ?
C10 H10 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.395(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.347(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.382(12) . ?
C4 H4 0.9500 . ?
C4 C3 1.355(9) . ?
C34 H34 0.9500 . ?
C3 H3 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
C22 N1 C38 118.4(3) . . ?
C22 N1 C27 119.1(3) . . ?
C27 N1 C38 122.4(3) . . ?
C46 C45 C43 120.5(3) . . ?
C50 C45 C43 122.0(3) . . ?
C50 C45 C46 117.5(3) . . ?
C42 C39 C41 119.5(3) . . ?
C38 C39 C42 119.5(3) . . ?
C38 C39 C41 120.9(3) . . ?
C39 C42 H42 119.0 . . ?
C43 C42 C39 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
N1 C22 C23 120.6(3) . . ?
C21 C22 N1 120.1(3) . . ?
C21 C22 C23 119.3(3) . . ?
C42 C43 C45 121.4(3) . . ?
C42 C43 C44 116.9(3) . . ?
C44 C43 C45 121.7(3) . . ?
O1 C41 C39 122.5(3) . . ?
O1 C41 C23 122.7(3) . . ?
C23 C41 C39 114.7(3) . . ?
O2 C25 C21 122.9(4) . . ?
O2 C25 C26 122.3(4) . . ?
C21 C25 C26 114.7(3) . . ?
C39 C38 N1 120.1(3) . . ?
C39 C38 C40 118.5(3) . . ?
C40 C38 N1 121.3(3) . . ?
C22 C23 C41 121.3(3) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 C41 119.3(3) . . ?
C22 C21 C25 121.6(3) . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 C25 118.8(3) . . ?
C23 C24 H24 118.9 . . ?
C19 C24 C23 122.2(4) . . ?
C19 C24 H24 118.9 . . ?
C13 N2 C1 124.7(4) . . ?
C8 N2 C13 125.6(5) . . ?
C8 N2 C1 109.6(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C38 C40 H40 119.9 . . ?
C44 C40 C38 120.3(3) . . ?
C44 C40 H40 119.9 . . ?
C27 C26 C25 121.0(3) . . ?
C27 C26 C31 120.4(4) . . ?
C31 C26 C25 118.5(3) . . ?
C43 C44 H44 119.0 . . ?
C40 C44 C43 122.0(4) . . ?
C40 C44 H44 119.0 . . ?
C28 C27 N1 122.4(3) . . ?
C26 C27 N1 120.1(3) . . ?
C26 C27 C28 117.4(3) . . ?
C21 C20 H20 118.8 . . ?
C19 C20 C21 122.4(3) . . ?
C19 C20 H20 118.8 . . ?
C28 C29 H29 118.9 . . ?
C28 C29 C30 122.2(4) . . ?
C30 C29 H29 118.9 . . ?
C24 C19 C17 122.0(4) . . ?
C20 C19 C24 117.1(3) . . ?
C20 C19 C17 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.9(4) . . ?
C47 C46 H46 119.6 . . ?
C26 C31 H31 119.1 . . ?
C30 C31 C26 121.8(4) . . ?
C30 C31 H31 119.1 . . ?
C29 C30 C32 120.8(4) . . ?
C31 C30 C29 116.5(4) . . ?
C31 C30 C32 122.7(4) . . ?
C45 C50 H50 119.3 . . ?
C49 C50 C45 121.4(4) . . ?
C49 C50 H50 119.3 . . ?
C18 C17 C19 121.8(3) . . ?
C16 C17 C19 120.0(4) . . ?
C16 C17 C18 118.1(4) . . ?
C17 C18 H18 120.1 . . ?
C13 C18 C17 119.7(4) . . ?
C13 C18 H18 120.1 . . ?
C46 C47 H47 119.7 . . ?
C48 C47 C46 120.5(4) . . ?
C48 C47 H47 119.7 . . ?
C47 C48 H48 120.3 . . ?
C47 C48 C49 119.3(4) . . ?
C49 C48 H48 120.3 . . ?
C50 C49 H49 119.8 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C17 C16 H16 119.1 . . ?
C15 C16 C17 121.7(4) . . ?
C15 C16 H16 119.1 . . ?
C37 C32 C30 121.2(5) . . ?
C37 C32 C33 118.8(5) . . ?
C33 C32 C30 120.0(5) . . ?
C18 C13 N2 120.1(4) . . ?
C14 C13 N2 118.5(4) . . ?
C14 C13 C18 121.3(4) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C6 C7 C8 108.2(5) . . ?
C12 C7 C8 117.8(6) . . ?
C12 C7 C6 134.0(6) . . ?
C13 C14 C15 119.1(4) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C6 C1 N2 108.5(5) . . ?
C6 C1 C2 122.1(6) . . ?
C2 C1 N2 129.4(5) . . ?
N2 C8 C7 106.2(5) . . ?
C9 C8 N2 129.6(5) . . ?
C9 C8 C7 124.2(5) . . ?
C12 C11 H11 118.7 . . ?
C12 C11 C10 122.7(6) . . ?
C10 C11 H11 118.7 . . ?
C8 C9 H9 121.7 . . ?
C8 C9 C10 116.5(6) . . ?
C10 C9 H9 121.7 . . ?
C32 C37 H37 119.3 . . ?
C32 C37 C36 121.4(6) . . ?
C36 C37 H37 119.3 . . ?
C1 C6 C7 107.5(6) . . ?
C1 C6 C5 120.8(7) . . ?
C5 C6 C7 131.6(6) . . ?
C6 C5 H5 122.2 . . ?
C4 C5 C6 115.6(7) . . ?
C4 C5 H5 122.2 . . ?
C7 C12 H12 120.8 . . ?
C11 C12 C7 118.4(6) . . ?
C11 C12 H12 120.8 . . ?
C11 C10 C9 120.4(6) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C1 C2 H2 121.6 . . ?
C1 C2 C3 116.8(6) . . ?
C3 C2 H2 121.6 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.5(7) . . ?
C34 C33 H33 120.7 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.7(8) . . ?
C35 C36 H36 119.7 . . ?
C36 C35 H35 120.6 . . ?
C36 C35 C34 118.8(7) . . ?
C34 C35 H35 120.6 . . ?
C5 C4 H4 118.3 . . ?
C3 C4 C5 123.5(8) . . ?
C3 C4 H4 118.3 . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(7) . . ?
C35 C34 H34 119.1 . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.2(8) . . ?
C4 C3 H3 119.4 . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 1.671
0 1 1 1.465
-2 3 3 5.496
-1 4 3 5.002

_platon_squeeze_details          
;
TITL 05163_0m_a.res in P2(1)/n
CELL    9.7613   24.3715   17.4760     90.00    104.44     90.00
SPGR P21/n
# Solvent Accessible Volume =       961
# Electrons Found in S.A.V. =       225
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.806 0.290 0.437 !       3.83 eA-3
C102 0.963 0.260 0.514 !       3.82 eA-3
C103 0.828 0.289 0.485 !       3.78 eA-3
C104 0.209 0.740 0.642 !       3.71 eA-3
C105 0.140 0.149 0.673 !       2.35 eA-3
C106 0.084 0.163 0.686 !       2.32 eA-3
C107 0.562 0.313 0.155 !       2.06 eA-3
C108 0.246 0.152 0.686 !       2.06 eA-3
C109 0.977 0.798 0.417 !       2.03 eA-3
C110 0.525 0.274 0.923 !       2.03 eA-3
C111 0.714 0.895 0.282 !       1.96 eA-3
C112 0.288 0.181 0.653 !       1.06 eA-3
C113 0.061 0.128 0.676 !       0.96 eA-3
Q114 0.527 0.120 0.856 !       0.81 eA-3
C115 0.099 0.109 0.638 !       0.79 eA-3
Q116 0.119 0.789 0.500 !       0.72 eA-3
Q117 0.341 0.578 0.358 !       0.72 eA-3
Q118 0.744 0.420 0.782 !       0.71 eA-3
C119 0.480 0.287 0.981 !       0.69 eA-3
C120 0.486 0.607 0.873 !       0.69 eA-3
Q121 0.707 0.703 0.379 !       0.68 eA-3
Q122 0.427 0.803 0.967 !       0.67 eA-3
C123 0.796 0.879 0.373 !       0.67 eA-3
Q124 0.901 0.950 0.170 !       0.67 eA-3
C125 0.249 0.199 0.746 !       0.67 eA-3
C126 0.143 0.758 0.520 !       0.65 eA-3
Q127 0.192 0.049 0.759 !       0.65 eA-3
C128 0.632 0.369 0.097 !       0.63 eA-3
C129 0.649 0.331 0.099 !       0.62 eA-3
C130 0.668 0.290 0.278 !       0.61 eA-3
Q131 0.897 0.991 0.174 !       0.61 eA-3
Q132 0.849 0.654 0.406 !       0.60 eA-3
Q133 0.604 0.032 0.810 !       0.59 eA-3
C134 0.585 0.413 0.176 !       0.57 eA-3
Q135 0.407 0.544 0.718 !       0.57 eA-3
Q136 0.625 0.273 0.175 !       0.57 eA-3
Q137 0.175 0.819 0.687 !       0.56 eA-3
Q138 0.314 0.678 0.044 !       0.56 eA-3
Q139 0.988 0.276 0.860 !       0.56 eA-3
Q140 0.325 0.287 0.959 !       0.55 eA-3
Q141 0.923 0.522 0.266 !       0.55 eA-3
Q142 0.364 0.787 0.329 !       0.55 eA-3
Q143 0.076 0.319 0.295 !       0.54 eA-3
Q144 0.438 0.791 0.906 !       0.54 eA-3
Q145 0.729 0.600 0.236 !       0.54 eA-3
Q146 0.594 0.570 0.740 !       0.54 eA-3
Q147 0.631 0.454 0.231 !       0.53 eA-3
Q148 0.630 0.922 0.344 !       0.53 eA-3
Q149 0.876 0.360 0.653 !       0.53 eA-3
Q150 0.222 0.938 0.722 !       0.52 eA-3
Q151 0.559 0.844 0.035 !       0.52 eA-3
Q152 0.423 0.539 0.343 !       0.52 eA-3
Q153 0.659 0.237 0.004 !       0.52 eA-3
Q154 0.462 0.321 0.189 !       0.52 eA-3
Q155 0.799 0.907 0.559 !       0.51 eA-3
Q156 0.116 0.818 0.469 !       0.51 eA-3
Q157 0.488 0.104 0.986 !       0.51 eA-3
Q158 0.092 0.213 0.830 !       0.51 eA-3
Q159 0.874 0.361 0.623 !       0.51 eA-3
Q160 0.481 0.841 0.734 !       0.51 eA-3
Q161 0.625 0.859 0.840 !       0.51 eA-3
Q162 0.060 0.668 0.577 !       0.50 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.185 0.750 0.300 482 113 ' '
2 -0.141 0.250 0.375 483 113 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_submission_special_instructions 'No special instructions were received'
