# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

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

data_t
_database_code_depnum_ccdc_archive 'CCDC 2022585'
loop_
_audit_author_name
_audit_author_address
HTPE-NH
;Nanchang University
China
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H21 N O'
_chemical_formula_sum            'C31 H21 N O'
_chemical_formula_weight         423.49

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.5892(3)
_cell_length_b                   9.2447(3)
_cell_length_c                   16.9465(13)
_cell_angle_alpha                93.590(5)
_cell_angle_beta                 91.639(5)
_cell_angle_gamma                102.653(3)
_cell_volume                     1156.72(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7494
_cell_measurement_theta_min      3.9290
_cell_measurement_theta_max      27.1220

_exptl_crystal_description       BULK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             444
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63616
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21014
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.36
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4050
_reflns_number_gt                3473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.049(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4050
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1680
_refine_ls_R_factor_gt           0.1601
_refine_ls_wR_factor_ref         0.4324
_refine_ls_wR_factor_gt          0.4291
_refine_ls_goodness_of_fit_ref   3.048
_refine_ls_restrained_S_all      3.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3282(6) 0.6047(4) 0.4767(2) 0.0609(12) Uani 1 1 d . . .
N1 N 0.5903(6) 0.6807(5) 0.5555(3) 0.0502(12) Uani 1 1 d . . .
C21 C 0.7339(7) 1.0714(6) 0.7053(3) 0.0443(13) Uani 1 1 d . . .
C15 C 0.9437(7) 1.3221(5) 0.7364(3) 0.0428(13) Uani 1 1 d . . .
C29 C 0.5444(6) 0.8972(5) 0.6111(3) 0.0410(12) Uani 1 1 d . . .
C8 C 0.6988(7) 1.3920(6) 0.8573(3) 0.0414(12) Uani 1 1 d . . .
C24 C 0.5696(7) 1.0303(5) 0.6563(3) 0.0407(12) Uani 1 1 d . . .
C7 C 0.6722(7) 1.2414(5) 0.8151(3) 0.0408(12) Uani 1 1 d . . .
C22 C 0.8526(7) 0.9785(6) 0.7005(3) 0.0507(14) Uani 1 1 d . . .
H22 H 0.9612 1.0075 0.7301 0.061 Uiso 1 1 calc R . .
C14 C 0.7778(7) 1.2127(5) 0.7560(3) 0.0404(12) Uani 1 1 d . . .
C30 C 0.6656(7) 0.8024(5) 0.6091(3) 0.0440(13) Uani 1 1 d . . .
C4 C 0.5206(7) 1.1266(6) 0.8437(3) 0.0433(13) Uani 1 1 d . . .
C28 C 0.3953(7) 0.8390(6) 0.5584(3) 0.0474(13) Uani 1 1 d . . .
C27 C 0.2648(8) 0.9168(6) 0.5505(3) 0.0536(15) Uani 1 1 d . . .
H27 H 0.1640 0.8807 0.5167 0.064 Uiso 1 1 calc R . .
C23 C 0.8218(8) 0.8420(6) 0.6540(4) 0.0541(15) Uani 1 1 d . . .
H23 H 0.9053 0.7818 0.6542 0.065 Uiso 1 1 calc R . .
C13 C 0.7114(8) 1.5180(6) 0.8151(4) 0.0539(15) Uani 1 1 d . . .
H13 H 0.7015 1.5081 0.7601 0.065 Uiso 1 1 calc R . .
C25 C 0.4318(7) 1.1102(6) 0.6466(3) 0.0465(13) Uani 1 1 d . . .
H25 H 0.4401 1.2007 0.6753 0.056 Uiso 1 1 calc R . .
C26 C 0.2862(8) 1.0545(6) 0.5952(3) 0.0549(15) Uani 1 1 d . . .
H26 H 0.1982 1.1095 0.5895 0.066 Uiso 1 1 calc R . .
C16 C 1.0701(7) 1.3932(6) 0.7943(4) 0.0527(15) Uani 1 1 d . . .
H16 H 1.0533 1.3700 0.8466 0.063 Uiso 1 1 calc R . .
C3 C 0.3499(8) 1.1543(7) 0.8515(4) 0.0583(16) Uani 1 1 d . . .
H3 H 0.3284 1.2450 0.8379 0.070 Uiso 1 1 calc R . .
C31 C 0.4273(8) 0.6961(6) 0.5238(3) 0.0499(14) Uani 1 1 d . . .
C12 C 0.7384(9) 1.6580(7) 0.8539(5) 0.0721(19) Uani 1 1 d . . .
H12 H 0.7475 1.7413 0.8250 0.087 Uiso 1 1 calc R . .
C11 C 0.7515(10) 1.6735(8) 0.9335(5) 0.075(2) Uani 1 1 d . . .
H11 H 0.7724 1.7681 0.9590 0.090 Uiso 1 1 calc R . .
C9 C 0.7089(9) 1.4095(7) 0.9387(4) 0.0628(17) Uani 1 1 d . . .
H9 H 0.6988 1.3265 0.9680 0.075 Uiso 1 1 calc R . .
C2 C 0.2120(8) 1.0503(8) 0.8788(4) 0.0711(19) Uani 1 1 d . . .
H2 H 0.0985 1.0715 0.8842 0.085 Uiso 1 1 calc R . .
C5 C 0.5477(9) 0.9914(7) 0.8647(4) 0.0647(18) Uani 1 1 d . . .
H5 H 0.6615 0.9703 0.8605 0.078 Uiso 1 1 calc R . .
C10 C 0.7344(10) 1.5512(9) 0.9779(4) 0.081(2) Uani 1 1 d . . .
H10 H 0.7397 1.5627 1.0329 0.098 Uiso 1 1 calc R . .
C1 C 0.2402(10) 0.9155(8) 0.8980(5) 0.082(2) Uani 1 1 d . . .
H1 H 0.1456 0.8440 0.9151 0.098 Uiso 1 1 calc R . .
C17 C 1.2208(9) 1.4976(8) 0.7766(5) 0.076(2) Uani 1 1 d . . .
H17 H 1.3027 1.5459 0.8168 0.091 Uiso 1 1 calc R . .
C6 C 0.4081(11) 0.8869(8) 0.8919(5) 0.090(2) Uani 1 1 d . . .
H6 H 0.4288 0.7962 0.9061 0.108 Uiso 1 1 calc R . .
C20 C 0.9751(9) 1.3544(7) 0.6588(4) 0.0686(18) Uani 1 1 d . . .
H20 H 0.8929 1.3062 0.6188 0.082 Uiso 1 1 calc R . .
C19 C 1.1261(12) 1.4567(9) 0.6399(5) 0.096(3) Uani 1 1 d . . .
H19 H 1.1462 1.4772 0.5875 0.115 Uiso 1 1 calc R . .
C18 C 1.2489(12) 1.5295(9) 0.7003(6) 0.097(3) Uani 1 1 d . . .
H18 H 1.3502 1.6000 0.6881 0.117 Uiso 1 1 calc R . .
H32 H 0.640(7) 0.594(6) 0.542(3) 0.049(15) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C31 1.233(6) . ?
N1 C31 1.375(8) . ?
N1 C30 1.407(6) . ?
C21 C22 1.374(7) . ?
C21 C24 1.443(8) . ?
C21 C14 1.486(6) . ?
C15 C16 1.380(8) . ?
C15 C20 1.382(8) . ?
C15 C14 1.492(7) . ?
C29 C24 1.382(7) . ?
C29 C30 1.402(7) . ?
C29 C28 1.408(7) . ?
C8 C9 1.376(8) . ?
C8 C13 1.392(8) . ?
C8 C7 1.495(7) . ?
C24 C25 1.417(7) . ?
C7 C14 1.350(7) . ?
C7 C4 1.499(7) . ?
C22 C23 1.416(7) . ?
C30 C23 1.357(8) . ?
C4 C5 1.377(8) . ?
C4 C3 1.382(8) . ?
C28 C27 1.353(8) . ?
C28 C31 1.483(7) . ?
C27 C26 1.415(7) . ?
C13 C12 1.386(8) . ?
C25 C26 1.374(8) . ?
C16 C17 1.379(8) . ?
C3 C2 1.369(9) . ?
C12 C11 1.345(10) . ?
C11 C10 1.382(11) . ?
C9 C10 1.403(9) . ?
C2 C1 1.367(10) . ?
C5 C6 1.379(9) . ?
C1 C6 1.363(11) . ?
C17 C18 1.357(11) . ?
C20 C19 1.377(10) . ?
C19 C18 1.397(12) . ?

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
C31 N1 C30 110.5(5) . . ?
C22 C21 C24 117.6(5) . . ?
C22 C21 C14 121.1(5) . . ?
C24 C21 C14 121.3(4) . . ?
C16 C15 C20 118.0(5) . . ?
C16 C15 C14 121.5(5) . . ?
C20 C15 C14 120.4(5) . . ?
C24 C29 C30 125.1(5) . . ?
C24 C29 C28 124.8(5) . . ?
C30 C29 C28 110.0(4) . . ?
C9 C8 C13 118.4(5) . . ?
C9 C8 C7 121.0(5) . . ?
C13 C8 C7 120.6(5) . . ?
C29 C24 C25 115.2(5) . . ?
C29 C24 C21 116.1(4) . . ?
C25 C24 C21 128.7(5) . . ?
C14 C7 C8 122.0(5) . . ?
C14 C7 C4 123.2(4) . . ?
C8 C7 C4 114.8(4) . . ?
C21 C22 C23 124.9(5) . . ?
C7 C14 C21 122.1(5) . . ?
C7 C14 C15 122.1(4) . . ?
C21 C14 C15 115.8(4) . . ?
C23 C30 C29 119.0(5) . . ?
C23 C30 N1 133.9(5) . . ?
C29 C30 N1 107.1(5) . . ?
C5 C4 C3 117.8(5) . . ?
C5 C4 C7 121.1(5) . . ?
C3 C4 C7 121.1(5) . . ?
C27 C28 C29 118.9(5) . . ?
C27 C28 C31 135.7(5) . . ?
C29 C28 C31 105.4(5) . . ?
C28 C27 C26 118.1(5) . . ?
C30 C23 C22 117.3(5) . . ?
C12 C13 C8 120.8(6) . . ?
C26 C25 C24 120.4(5) . . ?
C25 C26 C27 122.5(5) . . ?
C17 C16 C15 121.7(6) . . ?
C2 C3 C4 121.1(6) . . ?
O1 C31 N1 125.0(5) . . ?
O1 C31 C28 128.0(5) . . ?
N1 C31 C28 107.0(5) . . ?
C11 C12 C13 120.1(7) . . ?
C12 C11 C10 121.1(6) . . ?
C8 C9 C10 120.7(6) . . ?
C1 C2 C3 120.4(6) . . ?
C4 C5 C6 120.8(6) . . ?
C11 C10 C9 118.9(6) . . ?
C6 C1 C2 119.5(7) . . ?
C18 C17 C16 119.6(7) . . ?
C1 C6 C5 120.4(7) . . ?
C19 C20 C15 121.1(7) . . ?
C20 C19 C18 119.4(7) . . ?
C17 C18 C19 120.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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_t_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2054872'
loop_
_audit_author_name
_audit_author_address
'Guigui Ye'
;Nanchang University
China
;
_audit_update_record             
;
2021-01-09 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H25 N O'
_chemical_formula_sum            'C37 H25 N O'
_chemical_formula_weight         499.58

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0175(3)
_cell_length_b                   9.6016(4)
_cell_length_c                   17.2139(8)
_cell_angle_alpha                96.738(4)
_cell_angle_beta                 96.835(3)
_cell_angle_gamma                94.726(3)
_cell_volume                     1462.57(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8426
_cell_measurement_theta_min      3.8170
_cell_measurement_theta_max      25.6420

_exptl_crystal_description       bulk
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             638
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24414
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5130
_reflns_number_gt                3733
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5130
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1216
_refine_ls_wR_factor_ref         0.3689
_refine_ls_wR_factor_gt          0.3572
_refine_ls_goodness_of_fit_ref   2.531
_refine_ls_restrained_S_all      2.531
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C14 C 0.5707(4) 0.9802(4) 0.1691(2) 0.0475(9) Uani 1 1 d . . .
C8 C 0.7241(4) 0.8249(3) 0.0909(2) 0.0456(9) Uani 1 1 d . . .
C7 C 0.5966(4) 0.8506(4) 0.1370(2) 0.0466(9) Uani 1 1 d . . .
C21 C 0.4397(4) 1.0016(4) 0.2127(2) 0.0523(10) Uani 1 1 d . . .
C4 C 0.5008(4) 0.7186(4) 0.1462(2) 0.0500(9) Uani 1 1 d . . .
C15 C 0.6745(4) 1.1100(4) 0.1681(2) 0.0467(9) Uani 1 1 d . . .
C16 C 0.8249(4) 1.1172(4) 0.1944(2) 0.0542(10) Uani 1 1 d . . .
H16A H 0.8645 1.0385 0.2122 0.065 Uiso 1 1 calc R . .
C13 C 0.7444(4) 0.8884(4) 0.0238(2) 0.0570(10) Uani 1 1 d . . .
H13A H 0.6776 0.9505 0.0066 0.068 Uiso 1 1 calc R . .
C9 C 0.8259(4) 0.7321(4) 0.1146(2) 0.0544(10) Uani 1 1 d . . .
H9A H 0.8127 0.6860 0.1582 0.065 Uiso 1 1 calc R . .
C23 C 0.1801(4) 0.9516(5) 0.2275(2) 0.0651(12) Uani 1 1 d . . .
H23A H 0.0850 0.9101 0.2061 0.078 Uiso 1 1 calc R . .
C17 C 0.9184(5) 1.2374(4) 0.1952(3) 0.0662(12) Uani 1 1 d . . .
H17A H 1.0202 1.2395 0.2130 0.079 Uiso 1 1 calc R . .
C22 C 0.2960(4) 0.9433(4) 0.1826(2) 0.0556(10) Uani 1 1 d . . .
H22A H 0.2775 0.8979 0.1311 0.067 Uiso 1 1 calc R . .
C26 C 0.4610(4) 1.0768(5) 0.2882(2) 0.0705(12) Uani 1 1 d . . .
H26A H 0.5552 1.1220 0.3085 0.085 Uiso 1 1 calc R . .
C10 C 0.9463(4) 0.7077(4) 0.0740(3) 0.0650(12) Uani 1 1 d . . .
H10A H 1.0161 0.6487 0.0919 0.078 Uiso 1 1 calc R . .
C12 C 0.8625(5) 0.8598(5) -0.0171(3) 0.0679(12) Uani 1 1 d . . .
H12A H 0.8743 0.9022 -0.0621 0.081 Uiso 1 1 calc R . .
C20 C 0.6192(5) 1.2294(4) 0.1431(3) 0.0678(12) Uani 1 1 d . . .
H20A H 0.5172 1.2279 0.1259 0.081 Uiso 1 1 calc R . .
C5 C 0.4344(4) 0.6303(4) 0.0811(3) 0.0641(11) Uani 1 1 d . . .
H5A H 0.4498 0.6507 0.0310 0.077 Uiso 1 1 calc R . .
C24 C 0.2016(5) 1.0199(6) 0.3036(3) 0.0732(13) Uani 1 1 d . . .
C31 C -0.0177(5) 0.8945(7) 0.3561(3) 0.0832(15) Uani 1 1 d . . .
C11 C 0.9637(5) 0.7693(5) 0.0077(3) 0.0711(13) Uani 1 1 d . . .
H11A H 1.0432 0.7504 -0.0205 0.085 Uiso 1 1 calc R . .
C25 C 0.3442(5) 1.0850(6) 0.3334(3) 0.0820(15) Uani 1 1 d . . .
H25A H 0.3610 1.1343 0.3840 0.098 Uiso 1 1 calc R . .
C33 C 0.0759(5) 1.0242(7) 0.3517(3) 0.0835(16) Uani 1 1 d . . .
C3 C 0.4791(5) 0.6832(5) 0.2188(3) 0.0749(13) Uani 1 1 d . . .
H3A H 0.5256 0.7408 0.2638 0.090 Uiso 1 1 calc R . .
C18 C 0.8611(5) 1.3554(4) 0.1694(3) 0.0718(12) Uani 1 1 d . . .
H18A H 0.9237 1.4376 0.1700 0.086 Uiso 1 1 calc R . .
C6 C 0.3443(5) 0.5106(5) 0.0895(4) 0.0863(16) Uani 1 1 d . . .
H6A H 0.2987 0.4519 0.0447 0.104 Uiso 1 1 calc R . .
C19 C 0.7118(5) 1.3502(4) 0.1431(3) 0.0796(14) Uani 1 1 d . . .
H19A H 0.6726 1.4289 0.1250 0.096 Uiso 1 1 calc R . .
C32 C -0.1447(6) 0.9067(9) 0.3953(3) 0.100(2) Uani 1 1 d . . .
C1 C 0.3213(6) 0.4774(6) 0.1612(5) 0.0922(17) Uani 1 1 d . . .
H1A H 0.2599 0.3970 0.1660 0.111 Uiso 1 1 calc R . .
C35 C -0.0930(7) 1.1460(9) 0.4302(4) 0.110(2) Uani 1 1 d . . .
H35A H -0.1143 1.2309 0.4564 0.132 Uiso 1 1 calc R . .
N1 N -0.3121(5) 1.0137(8) 0.4627(3) 0.119(2) Uani 1 1 d . . .
H1B H -0.3567 1.0770 0.4878 0.142 Uiso 1 1 calc R . .
C36 C -0.1819(7) 1.0353(10) 0.4311(3) 0.107(2) Uani 1 1 d . . .
C34 C 0.0399(6) 1.1447(8) 0.3900(3) 0.103(2) Uani 1 1 d . . .
H34A H 0.1006 1.2280 0.3906 0.123 Uiso 1 1 calc R . .
C2 C 0.3890(6) 0.5629(6) 0.2268(4) 0.0999(18) Uani 1 1 d . . .
H2A H 0.3747 0.5407 0.2767 0.120 Uiso 1 1 calc R . .
C27 C -0.0998(9) 0.6483(9) 0.3397(4) 0.125(2) Uani 1 1 d . . .
H27A H -0.0853 0.5567 0.3198 0.149 Uiso 1 1 calc R . .
O1 O -0.4743(7) 0.8166(7) 0.4675(3) 0.167(2) Uani 1 1 d . . .
C30 C -0.2450(8) 0.8094(13) 0.4064(4) 0.131(3) Uani 1 1 d . . .
C29 C 0.0019(8) 0.7546(10) 0.3303(4) 0.116(2) Uani 1 1 d . . .
H29A H 0.0861 0.7342 0.3064 0.139 Uiso 1 1 calc R . .
C37 C -0.3586(7) 0.8743(15) 0.4471(4) 0.156(4) Uani 1 1 d . . .
C28 C -0.2234(10) 0.6699(12) 0.3774(5) 0.141(3) Uani 1 1 d . . .
H28A H -0.2910 0.5947 0.3836 0.169 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
C14 C7 1.352(5) . ?
C14 C21 1.488(5) . ?
C14 C15 1.498(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.391(5) . ?
C8 C7 1.494(5) . ?
C7 C4 1.508(5) . ?
C21 C22 1.383(5) . ?
C21 C26 1.395(5) . ?
C4 C3 1.365(6) . ?
C4 C5 1.366(6) . ?
C15 C16 1.371(5) . ?
C15 C20 1.381(5) . ?
C16 C17 1.369(5) . ?
C13 C12 1.373(5) . ?
C9 C10 1.381(5) . ?
C23 C24 1.378(6) . ?
C23 C22 1.374(5) . ?
C17 C18 1.382(6) . ?
C26 C25 1.385(5) . ?
C10 C11 1.364(7) . ?
C12 C11 1.376(7) . ?
C20 C19 1.373(6) . ?
C5 C6 1.384(6) . ?
C24 C25 1.394(6) . ?
C24 C33 1.481(6) . ?
C31 C29 1.397(9) . ?
C31 C33 1.460(8) . ?
C31 C32 1.404(7) . ?
C33 C34 1.346(8) . ?
C3 C2 1.386(6) . ?
C18 C19 1.363(6) . ?
C6 C1 1.346(8) . ?
C32 C30 1.293(9) . ?
C32 C36 1.398(10) . ?
C1 C2 1.363(8) . ?
C35 C36 1.280(9) . ?
C35 C34 1.454(7) . ?
N1 C37 1.354(12) . ?
N1 C36 1.362(8) . ?
C27 C28 1.373(10) . ?
C27 C29 1.352(9) . ?
O1 C37 1.247(8) . ?
C30 C28 1.412(12) . ?
C30 C37 1.450(12) . ?

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
C7 C14 C21 121.3(3) . . ?
C7 C14 C15 123.3(3) . . ?
C21 C14 C15 115.3(3) . . ?
C9 C8 C13 118.1(3) . . ?
C9 C8 C7 119.2(3) . . ?
C13 C8 C7 122.7(3) . . ?
C14 C7 C8 123.1(3) . . ?
C14 C7 C4 122.8(3) . . ?
C8 C7 C4 114.1(3) . . ?
C22 C21 C26 117.8(3) . . ?
C22 C21 C14 122.3(3) . . ?
C26 C21 C14 119.8(3) . . ?
C3 C4 C5 118.2(4) . . ?
C3 C4 C7 121.6(3) . . ?
C5 C4 C7 120.2(3) . . ?
C16 C15 C20 117.6(3) . . ?
C16 C15 C14 122.0(3) . . ?
C20 C15 C14 120.3(3) . . ?
C15 C16 C17 121.7(4) . . ?
C8 C13 C12 120.4(4) . . ?
C8 C9 C10 120.7(4) . . ?
C24 C23 C22 121.6(4) . . ?
C18 C17 C16 119.8(4) . . ?
C21 C22 C23 121.0(4) . . ?
C25 C26 C21 121.0(4) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C12 C13 120.9(4) . . ?
C15 C20 C19 121.3(4) . . ?
C4 C5 C6 120.2(5) . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C33 120.6(4) . . ?
C25 C24 C33 121.3(4) . . ?
C29 C31 C33 130.2(5) . . ?
C29 C31 C32 112.5(6) . . ?
C33 C31 C32 117.3(6) . . ?
C10 C11 C12 119.4(4) . . ?
C26 C25 C24 120.4(4) . . ?
C34 C33 C31 117.7(5) . . ?
C34 C33 C24 122.7(6) . . ?
C31 C33 C24 119.6(5) . . ?
C4 C3 C2 121.2(5) . . ?
C17 C18 C19 119.3(4) . . ?
C1 C6 C5 121.2(5) . . ?
C20 C19 C18 120.3(4) . . ?
C30 C32 C36 107.8(7) . . ?
C30 C32 C31 129.2(8) . . ?
C36 C32 C31 123.0(7) . . ?
C6 C1 C2 119.3(5) . . ?
C36 C35 C34 122.8(7) . . ?
C37 N1 C36 107.6(7) . . ?
C35 C36 C32 118.3(6) . . ?
C35 C36 N1 132.4(8) . . ?
C32 C36 N1 109.3(7) . . ?
C33 C34 C35 120.8(6) . . ?
C1 C2 C3 119.7(5) . . ?
C28 C27 C29 122.7(8) . . ?
C32 C30 C28 116.4(8) . . ?
C32 C30 C37 108.9(10) . . ?
C28 C30 C37 134.7(10) . . ?
C31 C29 C27 121.0(6) . . ?
N1 C37 O1 125.2(9) . . ?
N1 C37 C30 106.3(7) . . ?
O1 C37 C30 128.5(12) . . ?
C30 C28 C27 118.1(8) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.090
####################################################################### 
# 
# 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_t_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2054774'
loop_
_audit_author_name
_audit_author_address
'Guigui Ye'
;Nanchang University 
China
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H28'
_chemical_formula_sum            'C38 H28'
_chemical_formula_weight         484.60

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '

loop_
_symmetry_equiv_pos_as_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                   15.9639(4)
_cell_length_b                   9.2458(2)
_cell_length_c                   36.7163(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.762(3)
_cell_angle_gamma                90.00
_cell_volume                     5400.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    12669
_cell_measurement_theta_min      3.8570
_cell_measurement_theta_max      28.9340

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            WHITE
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28152
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0186
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.31
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4708
_reflns_number_gt                4094
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0031(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4708
_refine_ls_number_parameters     344
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.2223
_refine_ls_wR_factor_gt          0.2179
_refine_ls_goodness_of_fit_ref   1.650
_refine_ls_restrained_S_all      1.650
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C8 C 0.38566(14) 0.7431(2) 0.16809(6) 0.0469(5) Uani 1 1 d . . .
C32 C 0.15417(12) 1.3748(2) 0.06988(5) 0.0455(5) Uani 1 1 d . . .
C21 C 0.31151(12) 0.9236(2) 0.12696(5) 0.0435(5) Uani 1 1 d . . .
C9 C 0.42964(14) 0.6027(2) 0.17604(6) 0.0494(5) Uani 1 1 d . . .
C24 C 0.21968(13) 1.1800(2) 0.11206(5) 0.0476(5) Uani 1 1 d . . .
C31 C 0.11554(13) 1.5109(2) 0.06740(6) 0.0482(5) Uani 1 1 d . . .
C27 C 0.17321(13) 1.3179(2) 0.10554(6) 0.0462(5) Uani 1 1 d . . .
C7 C 0.36135(13) 0.7883(2) 0.13408(6) 0.0445(5) Uani 1 1 d . . .
C22 C 0.34028(13) 1.0290(2) 0.10388(5) 0.0477(5) Uani 1 1 d . . .
H22A H 0.3901 1.0139 0.0930 0.057 Uiso 1 1 calc R . .
C4 C 0.38249(13) 0.7085(2) 0.10074(5) 0.0438(5) Uani 1 1 d . . .
C15 C 0.36923(14) 0.8278(2) 0.20139(6) 0.0504(5) Uani 1 1 d . . .
C23 C 0.29569(14) 1.1557(2) 0.09701(6) 0.0483(5) Uani 1 1 d . . .
H23A H 0.3168 1.2259 0.0821 0.058 Uiso 1 1 calc R . .
C33 C 0.16798(14) 1.3093(3) 0.03593(6) 0.0544(6) Uani 1 1 d . . .
H33A H 0.1917 1.2175 0.0355 0.065 Uiso 1 1 calc R . .
C26 C 0.23561(14) 0.9477(2) 0.14171(6) 0.0530(6) Uani 1 1 d . . .
H26A H 0.2147 0.8781 0.1568 0.064 Uiso 1 1 calc R . .
C30 C 0.09276(14) 1.5903(2) 0.09755(6) 0.0550(6) Uani 1 1 d . . .
C3 C 0.46385(14) 0.6745(2) 0.09447(6) 0.0560(6) Uani 1 1 d . . .
H3A H 0.5077 0.7036 0.1111 0.067 Uiso 1 1 calc R . .
C25 C 0.19074(14) 1.0726(2) 0.13438(6) 0.0537(6) Uani 1 1 d . . .
H25A H 0.1399 1.0856 0.1446 0.064 Uiso 1 1 calc R . .
C28 C 0.14934(16) 1.3964(3) 0.13480(6) 0.0596(6) Uani 1 1 d . . .
H28A H 0.1606 1.3584 0.1582 0.072 Uiso 1 1 calc R . .
C14 C 0.50311(15) 0.5999(3) 0.19877(6) 0.0574(6) Uani 1 1 d . . .
H14A H 0.5252 0.6856 0.2088 0.069 Uiso 1 1 calc R . .
C1 C 0.41736(19) 0.5536(3) 0.03904(7) 0.0670(7) Uani 1 1 d . . .
H1A H 0.4289 0.4998 0.0186 0.080 Uiso 1 1 calc R . .
C29 C 0.10859(17) 1.5317(3) 0.13110(7) 0.0663(7) Uani 1 1 d . . .
H29A H 0.0927 1.5801 0.1516 0.080 Uiso 1 1 calc R . .
C20 C 0.39662(19) 0.9694(3) 0.20621(7) 0.0682(7) Uani 1 1 d . . .
H20A H 0.4265 1.0130 0.1885 0.082 Uiso 1 1 calc R . .
C36 C 0.09610(15) 1.5850(3) 0.03447(7) 0.0599(6) Uani 1 1 d . . .
C38 C 0.05461(18) 1.7315(3) 0.08445(8) 0.0714(7) Uani 1 1 d . . .
H38A H 0.0854 1.8124 0.0958 0.086 Uiso 1 1 calc R . .
H38B H -0.0036 1.7378 0.0901 0.086 Uiso 1 1 calc R . .
C35 C 0.11140(18) 1.5205(3) 0.00266(7) 0.0718(7) Uani 1 1 d . . .
H35A H 0.0990 1.5671 -0.0196 0.086 Uiso 1 1 calc R . .
C2 C 0.48143(17) 0.5979(3) 0.06376(7) 0.0662(7) Uani 1 1 d . . .
H2A H 0.5368 0.5762 0.0598 0.079 Uiso 1 1 calc R . .
C10 C 0.3975(2) 0.4729(2) 0.16208(7) 0.0694(7) Uani 1 1 d . . .
H10A H 0.3478 0.4723 0.1469 0.083 Uiso 1 1 calc R . .
C34 C 0.14680(17) 1.3797(3) 0.00411(6) 0.0677(7) Uani 1 1 d . . .
H34A H 0.1559 1.3337 -0.0177 0.081 Uiso 1 1 calc R . .
C5 C 0.31951(15) 0.6687(3) 0.07489(7) 0.0618(6) Uani 1 1 d . . .
H5A H 0.2644 0.6960 0.0779 0.074 Uiso 1 1 calc R . .
C16 C 0.32678(17) 0.7666(3) 0.22853(7) 0.0666(7) Uani 1 1 d . . .
H16A H 0.3095 0.6707 0.2263 0.080 Uiso 1 1 calc R . .
C13 C 0.5444(2) 0.4696(3) 0.20679(7) 0.0742(8) Uani 1 1 d . . .
H13A H 0.5940 0.4684 0.2219 0.089 Uiso 1 1 calc R . .
C6 C 0.33658(19) 0.5893(3) 0.04468(7) 0.0728(7) Uani 1 1 d . . .
H6A H 0.2928 0.5598 0.0280 0.087 Uiso 1 1 calc R . .
C11 C 0.4384(3) 0.3454(3) 0.17048(8) 0.0891(10) Uani 1 1 d . . .
H11A H 0.4159 0.2590 0.1611 0.107 Uiso 1 1 calc R . .
C12 C 0.5117(2) 0.3436(3) 0.19233(8) 0.0852(10) Uani 1 1 d . . .
H12A H 0.5394 0.2566 0.1974 0.102 Uiso 1 1 calc R . .
C19 C 0.3801(2) 1.0462(3) 0.23690(8) 0.0880(9) Uani 1 1 d . . .
H19A H 0.3987 1.1412 0.2397 0.106 Uiso 1 1 calc R . .
C37 C 0.0610(2) 1.7316(3) 0.04308(8) 0.0776(8) Uani 1 1 d . . .
H37A H 0.0061 1.7456 0.0302 0.093 Uiso 1 1 calc R . .
H37B H 0.0981 1.8081 0.0361 0.093 Uiso 1 1 calc R . .
C18 C 0.3370(2) 0.9843(4) 0.26319(8) 0.0876(10) Uani 1 1 d . . .
H18A H 0.3262 1.0366 0.2839 0.105 Uiso 1 1 calc R . .
C17 C 0.3094(2) 0.8443(4) 0.25897(8) 0.0856(9) Uani 1 1 d . . .
H17A H 0.2789 0.8019 0.2767 0.103 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
C8 C7 1.343(3) . ?
C8 C15 1.493(3) . ?
C8 C9 1.492(3) . ?
C32 C31 1.401(3) . ?
C32 C33 1.419(3) . ?
C32 C27 1.421(3) . ?
C21 C22 1.394(3) . ?
C21 C26 1.386(3) . ?
C21 C7 1.494(3) . ?
C9 C14 1.382(3) . ?
C9 C10 1.387(3) . ?
C24 C25 1.391(3) . ?
C24 C23 1.393(3) . ?
C24 C27 1.484(3) . ?
C31 C30 1.401(3) . ?
C31 C36 1.402(3) . ?
C27 C28 1.376(3) . ?
C7 C4 1.492(3) . ?
C22 C23 1.383(3) . ?
C4 C5 1.374(3) . ?
C4 C3 1.374(3) . ?
C15 C20 1.387(3) . ?
C15 C16 1.373(3) . ?
C33 C34 1.355(3) . ?
C26 C25 1.374(3) . ?
C30 C29 1.351(3) . ?
C30 C38 1.503(3) . ?
C3 C2 1.380(3) . ?
C28 C29 1.411(3) . ?
C14 C13 1.393(3) . ?
C1 C2 1.373(4) . ?
C1 C6 1.363(4) . ?
C20 C19 1.376(4) . ?
C36 C35 1.352(4) . ?
C36 C37 1.510(4) . ?
C38 C37 1.531(4) . ?
C35 C34 1.418(4) . ?
C10 C11 1.371(4) . ?
C5 C6 1.376(3) . ?
C16 C17 1.376(4) . ?
C13 C12 1.366(5) . ?
C11 C12 1.362(5) . ?
C19 C18 1.358(5) . ?
C18 C17 1.373(5) . ?

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
C7 C8 C15 122.74(18) . . ?
C7 C8 C9 123.18(18) . . ?
C15 C8 C9 114.07(17) . . ?
C31 C32 C33 115.21(19) . . ?
C31 C32 C27 116.87(18) . . ?
C33 C32 C27 127.91(19) . . ?
C22 C21 C26 117.93(18) . . ?
C22 C21 C7 119.61(17) . . ?
C26 C21 C7 122.43(17) . . ?
C14 C9 C10 118.4(2) . . ?
C14 C9 C8 119.76(19) . . ?
C10 C9 C8 121.8(2) . . ?
C25 C24 C23 117.50(18) . . ?
C25 C24 C27 121.49(18) . . ?
C23 C24 C27 120.98(18) . . ?
C32 C31 C30 124.14(19) . . ?
C32 C31 C36 124.0(2) . . ?
C30 C31 C36 111.8(2) . . ?
C28 C27 C32 118.19(19) . . ?
C28 C27 C24 119.61(19) . . ?
C32 C27 C24 122.18(17) . . ?
C8 C7 C4 122.77(17) . . ?
C8 C7 C21 122.12(18) . . ?
C4 C7 C21 115.11(16) . . ?
C21 C22 C23 120.82(18) . . ?
C5 C4 C3 118.06(19) . . ?
C5 C4 C7 119.78(19) . . ?
C3 C4 C7 122.14(19) . . ?
C20 C15 C16 117.8(2) . . ?
C20 C15 C8 121.6(2) . . ?
C16 C15 C8 120.6(2) . . ?
C22 C23 C24 121.08(19) . . ?
C34 C33 C32 120.4(2) . . ?
C25 C26 C21 121.13(18) . . ?
C29 C30 C31 118.0(2) . . ?
C29 C30 C38 132.9(2) . . ?
C31 C30 C38 109.1(2) . . ?
C4 C3 C2 120.9(2) . . ?
C26 C25 C24 121.50(19) . . ?
C27 C28 C29 123.2(2) . . ?
C9 C14 C13 120.5(2) . . ?
C2 C1 C6 119.3(2) . . ?
C30 C29 C28 119.6(2) . . ?
C15 C20 C19 120.8(3) . . ?
C35 C36 C31 119.1(2) . . ?
C35 C36 C37 132.4(2) . . ?
C31 C36 C37 108.5(2) . . ?
C30 C38 C37 105.0(2) . . ?
C36 C35 C34 118.2(2) . . ?
C1 C2 C3 120.2(2) . . ?
C11 C10 C9 120.4(3) . . ?
C33 C34 C35 122.9(2) . . ?
C4 C5 C6 121.1(2) . . ?
C17 C16 C15 121.3(3) . . ?
C12 C13 C14 119.8(3) . . ?
C5 C6 C1 120.3(2) . . ?
C12 C11 C10 120.9(3) . . ?
C11 C12 C13 120.0(2) . . ?
C18 C19 C20 120.5(3) . . ?
C36 C37 C38 105.3(2) . . ?
C19 C18 C17 119.6(3) . . ?
C18 C17 C16 119.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.217
_refine_diff_density_min         -0.157
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_t_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2054775'
loop_
_audit_author_name
_audit_author_address
'Guigui Ye'
;Nanchang University
China
;
_audit_update_record             
;
2021-01-08 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H24'
_chemical_formula_sum            'C32 H24'
_chemical_formula_weight         408.51

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   ' P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.8349(3)
_cell_length_b                   19.1444(6)
_cell_length_c                   15.2860(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.395(3)
_cell_angle_gamma                90.00
_cell_volume                     2273.74(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11949
_cell_measurement_theta_min      4.0890
_cell_measurement_theta_max      27.0070

_exptl_crystal_description       bulk
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    0.067
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29979
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3999
_reflns_number_gt                3369
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0651P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3999
_refine_ls_number_parameters     289
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2217
_refine_ls_wR_factor_gt          0.2169
_refine_ls_goodness_of_fit_ref   2.371
_refine_ls_restrained_S_all      2.375
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9534(3) -0.05980(14) 0.3557(2) 0.0684(8) Uani 1 1 d . . .
H1 H 1.0382 -0.0936 0.3538 0.082 Uiso 1 1 calc R . .
C2 C 0.8765(4) -0.05145(14) 0.4298(2) 0.0686(8) Uani 1 1 d . . .
H2 H 0.9074 -0.0804 0.4780 0.082 Uiso 1 1 calc R . .
C3 C 0.7534(3) -0.00070(12) 0.43450(18) 0.0596(7) Uani 1 1 d . . .
H3 H 0.7048 0.0051 0.4864 0.072 Uiso 1 1 calc R . .
C4 C 0.7012(3) 0.04181(11) 0.36271(15) 0.0479(6) Uani 1 1 d . . .
C5 C 0.7790(3) 0.03216(13) 0.28654(16) 0.0536(6) Uani 1 1 d . . .
H5 H 0.7460 0.0597 0.2371 0.064 Uiso 1 1 calc R . .
C6 C 0.9055(3) -0.01832(14) 0.2841(2) 0.0656(8) Uani 1 1 d . . .
H6 H 0.9580 -0.0239 0.2333 0.079 Uiso 1 1 calc R . .
C7 C 0.7669(3) 0.17307(12) 0.47097(17) 0.0581(7) Uani 1 1 d . . .
H7 H 0.8549 0.1639 0.4372 0.070 Uiso 1 1 calc R . .
C8 C 0.7988(4) 0.21501(14) 0.5467(2) 0.0746(9) Uani 1 1 d . . .
H8 H 0.9071 0.2345 0.5626 0.089 Uiso 1 1 calc R . .
C9 C 0.6690(6) 0.22695(15) 0.59669(19) 0.0848(11) Uani 1 1 d . . .
H9 H 0.6897 0.2547 0.6468 0.102 Uiso 1 1 calc R . .
C10 C 0.5116(5) 0.19904(16) 0.57435(18) 0.0791(9) Uani 1 1 d . . .
H10 H 0.4252 0.2073 0.6095 0.095 Uiso 1 1 calc R . .
C11 C 0.4778(4) 0.15850(13) 0.50031(15) 0.0599(7) Uani 1 1 d . . .
H11 H 0.3686 0.1395 0.4857 0.072 Uiso 1 1 calc R . .
C12 C 0.6048(3) 0.14541(11) 0.44666(14) 0.0466(6) Uani 1 1 d . . .
C13 C 0.5717(3) 0.09765(11) 0.36857(14) 0.0466(6) Uani 1 1 d . . .
C14 C 0.4320(3) 0.10313(11) 0.30817(14) 0.0473(6) Uani 1 1 d . . .
C15 C 0.3166(3) 0.16665(12) 0.30412(14) 0.0475(6) Uani 1 1 d . . .
C16 C 0.3818(3) 0.23387(12) 0.30360(15) 0.0550(6) Uani 1 1 d . . .
H16 H 0.5003 0.2404 0.3093 0.066 Uiso 1 1 calc R . .
C17 C 0.2751(4) 0.29124(14) 0.29478(17) 0.0693(8) Uani 1 1 d . . .
H17 H 0.3211 0.3360 0.2939 0.083 Uiso 1 1 calc R . .
C18 C 0.1001(5) 0.28190(16) 0.28727(19) 0.0790(9) Uani 1 1 d . . .
H18 H 0.0271 0.3204 0.2817 0.095 Uiso 1 1 calc R . .
C19 C 0.0331(4) 0.21602(17) 0.2880(2) 0.0772(9) Uani 1 1 d . . .
H19 H -0.0855 0.2099 0.2835 0.093 Uiso 1 1 calc R . .
C20 C 0.1405(3) 0.15828(14) 0.29528(17) 0.0610(7) Uani 1 1 d . . .
H20 H 0.0935 0.1136 0.2942 0.073 Uiso 1 1 calc R . .
C21 C 0.3794(3) 0.04511(12) 0.24515(15) 0.0496(6) Uani 1 1 d . . .
C22 C 0.3651(3) -0.02269(11) 0.27553(16) 0.0497(6) Uani 1 1 d . . .
H22 H 0.3881 -0.0302 0.3360 0.060 Uiso 1 1 calc R . .
C23 C 0.3190(3) -0.08020(13) 0.22211(17) 0.0566(6) Uani 1 1 d . . .
H23 H 0.3146 -0.1246 0.2464 0.068 Uiso 1 1 calc R . .
C24 C 0.2800(3) -0.07023(13) 0.13293(17) 0.0579(7) Uani 1 1 d . . .
C25 C 0.2935(3) -0.00241(12) 0.09908(15) 0.0491(6) Uani 1 1 d U . .
C26 C 0.3396(3) 0.05657(12) 0.15274(15) 0.0530(6) Uani 1 1 d U . .
C27 C 0.3490(4) 0.12070(13) 0.10617(18) 0.0664(7) Uani 1 1 d U . .
H27 H 0.3802 0.1617 0.1368 0.080 Uiso 1 1 calc R . .
C28 C 0.3127(5) 0.12159(16) 0.01772(19) 0.0845(10) Uani 1 1 d . . .
H28 H 0.3189 0.1641 -0.0110 0.101 Uiso 1 1 calc R . .
C29 C 0.2653(5) 0.06159(18) -0.0344(2) 0.0908(10) Uani 1 1 d . . .
H29 H 0.2425 0.0645 -0.0955 0.109 Uiso 1 1 calc R . .
C30 C 0.2548(4) 0.00047(16) 0.00781(18) 0.0729(8) Uani 1 1 d U . .
C31 C 0.2104(4) -0.07277(15) -0.02702(19) 0.0816(9) Uani 1 1 d . . .
H31A H 0.2894 -0.0878 -0.0672 0.098 Uiso 1 1 calc R . .
H31B H 0.0938 -0.0746 -0.0572 0.098 Uiso 1 1 calc R . .
C32 C 0.2295(5) -0.11885(16) 0.05783(19) 0.0834(9) Uani 1 1 d . . .
H32A H 0.1216 -0.1418 0.0644 0.100 Uiso 1 1 calc R . .
H32B H 0.3173 -0.1542 0.0550 0.100 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
C1 C2 1.359(4) . ?
C1 C6 1.365(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.378(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(3) . ?
C4 C13 1.485(3) . ?
C5 C6 1.388(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C12 1.382(3) . ?
C7 C8 1.404(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.368(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.347(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.499(3) . ?
C13 C14 1.342(3) . ?
C14 C21 1.493(3) . ?
C14 C15 1.512(3) . ?
C15 C20 1.379(3) . ?
C15 C16 1.385(3) . ?
C16 C17 1.376(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.388(3) . ?
C21 C26 1.424(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.407(3) . ?
C24 C32 1.491(4) . ?
C25 C30 1.390(4) . ?
C25 C26 1.415(3) . ?
C26 C27 1.426(3) . ?
C27 C28 1.345(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.420(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.344(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.524(4) . ?
C31 C32 1.560(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?

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
C2 C1 C6 119.6(2) . . ?
C2 C1 H1 120.2 . . ?
C6 C1 H1 120.2 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 117.9(2) . . ?
C3 C4 C13 120.6(2) . . ?
C5 C4 C13 121.4(2) . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C12 C7 C8 120.0(3) . . ?
C12 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.3(2) . . ?
C7 C12 C13 120.4(2) . . ?
C11 C12 C13 121.0(2) . . ?
C14 C13 C4 121.19(19) . . ?
C14 C13 C12 122.8(2) . . ?
C4 C13 C12 115.94(18) . . ?
C13 C14 C21 121.25(19) . . ?
C13 C14 C15 121.43(19) . . ?
C21 C14 C15 117.25(18) . . ?
C20 C15 C16 118.2(2) . . ?
C20 C15 C14 119.8(2) . . ?
C16 C15 C14 121.9(2) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 119.5(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.4(2) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C26 117.3(2) . . ?
C22 C21 C14 120.5(2) . . ?
C26 C21 C14 122.2(2) . . ?
C21 C22 C23 124.7(2) . . ?
C21 C22 H22 117.6 . . ?
C23 C22 H22 117.6 . . ?
C24 C23 C22 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 118.4(2) . . ?
C23 C24 C32 133.0(2) . . ?
C25 C24 C32 108.5(2) . . ?
C30 C25 C24 112.9(2) . . ?
C30 C25 C26 123.8(2) . . ?
C24 C25 C26 123.3(2) . . ?
C25 C26 C27 115.1(2) . . ?
C25 C26 C21 117.3(2) . . ?
C27 C26 C21 127.5(2) . . ?
C28 C27 C26 119.7(3) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 124.0(3) . . ?
C27 C28 H28 118.0 . . ?
C29 C28 H28 118.0 . . ?
C30 C29 C28 117.6(3) . . ?
C30 C29 H29 121.2 . . ?
C28 C29 H29 121.2 . . ?
C29 C30 C25 119.8(3) . . ?
C29 C30 C31 131.2(3) . . ?
C25 C30 C31 108.9(2) . . ?
C30 C31 C32 103.7(2) . . ?
C30 C31 H31A 111.0 . . ?
C32 C31 H31A 111.0 . . ?
C30 C31 H31B 111.0 . . ?
C32 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C24 C32 C31 105.9(2) . . ?
C24 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C24 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?

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
C6 C1 C2 C3 -1.4(4) . . . . ?
C1 C2 C3 C4 1.9(4) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C2 C3 C4 C13 -178.5(2) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C13 C4 C5 C6 177.0(2) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
C4 C5 C6 C1 1.0(4) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C7 C8 C9 C10 0.0(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C8 C7 C12 C11 -1.9(3) . . . . ?
C8 C7 C12 C13 -176.9(2) . . . . ?
C10 C11 C12 C7 1.4(3) . . . . ?
C10 C11 C12 C13 176.3(2) . . . . ?
C3 C4 C13 C14 -128.5(2) . . . . ?
C5 C4 C13 C14 54.0(3) . . . . ?
C3 C4 C13 C12 49.9(3) . . . . ?
C5 C4 C13 C12 -127.6(2) . . . . ?
C7 C12 C13 C14 -135.9(2) . . . . ?
C11 C12 C13 C14 49.3(3) . . . . ?
C7 C12 C13 C4 45.7(3) . . . . ?
C11 C12 C13 C4 -129.1(2) . . . . ?
C4 C13 C14 C21 14.2(3) . . . . ?
C12 C13 C14 C21 -164.2(2) . . . . ?
C4 C13 C14 C15 -169.0(2) . . . . ?
C12 C13 C14 C15 12.7(3) . . . . ?
C13 C14 C15 C20 -134.2(3) . . . . ?
C21 C14 C15 C20 42.7(3) . . . . ?
C13 C14 C15 C16 49.8(3) . . . . ?
C21 C14 C15 C16 -133.2(2) . . . . ?
C20 C15 C16 C17 0.2(4) . . . . ?
C14 C15 C16 C17 176.2(2) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C18 C19 C20 -0.7(4) . . . . ?
C16 C15 C20 C19 -1.3(4) . . . . ?
C14 C15 C20 C19 -177.4(2) . . . . ?
C18 C19 C20 C15 1.6(4) . . . . ?
C13 C14 C21 C22 50.1(3) . . . . ?
C15 C14 C21 C22 -126.9(2) . . . . ?
C13 C14 C21 C26 -130.9(2) . . . . ?
C15 C14 C21 C26 52.1(3) . . . . ?
C26 C21 C22 C23 1.7(4) . . . . ?
C14 C21 C22 C23 -179.3(2) . . . . ?
C21 C22 C23 C24 -1.7(4) . . . . ?
C22 C23 C24 C25 1.9(4) . . . . ?
C22 C23 C24 C32 178.8(3) . . . . ?
C23 C24 C25 C30 178.5(2) . . . . ?
C32 C24 C25 C30 0.9(3) . . . . ?
C23 C24 C25 C26 -2.3(4) . . . . ?
C32 C24 C25 C26 -179.9(2) . . . . ?
C30 C25 C26 C27 -1.8(4) . . . . ?
C24 C25 C26 C27 179.1(2) . . . . ?
C30 C25 C26 C21 -178.6(2) . . . . ?
C24 C25 C26 C21 2.2(4) . . . . ?
C22 C21 C26 C25 -1.8(3) . . . . ?
C14 C21 C26 C25 179.1(2) . . . . ?
C22 C21 C26 C27 -178.2(2) . . . . ?
C14 C21 C26 C27 2.7(4) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C21 C26 C27 C28 177.4(3) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C28 C29 C30 0.7(5) . . . . ?
C28 C29 C30 C25 -1.4(5) . . . . ?
C28 C29 C30 C31 -179.2(3) . . . . ?
C24 C25 C30 C29 -178.7(3) . . . . ?
C26 C25 C30 C29 2.1(5) . . . . ?
C24 C25 C30 C31 -0.5(3) . . . . ?
C26 C25 C30 C31 -179.7(2) . . . . ?
C29 C30 C31 C32 177.9(4) . . . . ?
C25 C30 C31 C32 -0.1(3) . . . . ?
C23 C24 C32 C31 -178.0(3) . . . . ?
C25 C24 C32 C31 -0.9(3) . . . . ?
C30 C31 C32 C24 0.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.041
