# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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data_sa3657
_database_code_depnum_ccdc_archive 'CCDC 1034428'
_audit_update_record             
;
2014-11-15 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2014-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H18'
_chemical_formula_sum            'C32 H18'
_chemical_formula_weight         402.46
_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'

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

_cell_length_a                   11.097(2)
_cell_length_b                   11.981(2)
_cell_length_c                   15.854(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.23(3)
_cell_angle_gamma                90
_cell_volume                     2107.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5539
_cell_measurement_temperature    173.1500
_cell_measurement_theta_max      27.4826
_cell_measurement_theta_min      1.6997
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14161
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.401
_diffrn_ambient_temperature      173.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             5022
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0569
_diffrn_orient_matrix_UB_12      0.0136
_diffrn_orient_matrix_UB_13      0.0685
_diffrn_orient_matrix_UB_21      0.0079
_diffrn_orient_matrix_UB_22      0.0800
_diffrn_orient_matrix_UB_23      -0.0224
_diffrn_orient_matrix_UB_31      -0.0484
_diffrn_orient_matrix_UB_32      0.0153
_diffrn_orient_matrix_UB_33      0.0375
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           30.0000
_diffrn_source_power             1.5000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4289
_reflns_number_total             4778
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2013)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2013)'
_computing_structure_solution    
;
 'XS (Sheldrick, 2013)'
;
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.209
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.209
_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)+(0.0339P)²+1.0795P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1453
_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:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C22(H22), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C 0.91208(16) 0.62036(16) 0.03900(11) 0.0308(4) Uani 1 1 d . . . . .
H1 H 0.8911 0.5587 0.0065 0.037 Uiso 1 1 calc R . . . .
C2 C 1.01784(18) 0.67434(17) 0.02373(12) 0.0351(4) Uani 1 1 d . . . . .
H2 H 1.0693 0.6480 -0.0179 0.042 Uiso 1 1 calc R . . . .
C3 C 1.04987(18) 0.77024(17) 0.07089(13) 0.0365(5) Uani 1 1 d . . . . .
H3 H 1.1218 0.8071 0.0595 0.044 Uiso 1 1 calc R . . . .
C4 C 0.97675(17) 0.80877(16) 0.13247(13) 0.0348(4) Uani 1 1 d . . . . .
H4 H 0.9987 0.8724 0.1624 0.042 Uiso 1 1 calc R . . . .
C5 C 0.86654(16) 0.75357(14) 0.15228(11) 0.0275(4) Uani 1 1 d . . . . .
C6 C 0.83331(16) 0.65687(14) 0.10402(10) 0.0256(4) Uani 1 1 d . . . . .
C7 C 0.72456(16) 0.60058(14) 0.12332(10) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.65072(15) 0.63631(14) 0.19048(10) 0.0254(4) Uani 1 1 d . . . . .
C9 C 0.68603(16) 0.73290(14) 0.23820(11) 0.0265(4) Uani 1 1 d . . . . .
C10 C 0.79201(16) 0.78920(15) 0.21742(11) 0.0293(4) Uani 1 1 d . . . . .
H10 H 0.8135 0.8524 0.2480 0.035 Uiso 1 1 calc R . . . .
C11 C 0.61154(17) 0.76810(16) 0.30612(11) 0.0331(4) Uani 1 1 d . . . . .
H11 H 0.6333 0.8305 0.3376 0.040 Uiso 1 1 calc R . . . .
C12 C 0.50917(18) 0.71189(17) 0.32560(12) 0.0360(5) Uani 1 1 d . . . . .
H12 H 0.4619 0.7356 0.3705 0.043 Uiso 1 1 calc R . . . .
C13 C 0.47399(17) 0.61744(17) 0.27792(12) 0.0346(4) Uani 1 1 d . . . . .
H13 H 0.4036 0.5796 0.2917 0.042 Uiso 1 1 calc R . . . .
C14 C 0.54188(16) 0.58150(16) 0.21237(11) 0.0298(4) Uani 1 1 d . . . . .
H14 H 0.5167 0.5199 0.1813 0.036 Uiso 1 1 calc R . . . .
C15 C 0.69031(16) 0.50533(15) 0.07483(11) 0.0284(4) Uani 1 1 d . . . . .
C16 C 0.66128(16) 0.42499(16) 0.03375(11) 0.0298(4) Uani 1 1 d . . . . .
C17 C 0.62471(16) 0.33353(15) -0.01161(12) 0.0305(4) Uani 1 1 d . . . . .
C18 C 0.58947(16) 0.25418(16) -0.05107(12) 0.0316(4) Uani 1 1 d . . . . .
C19 C 0.53834(17) 0.15980(15) -0.09279(12) 0.0323(4) Uani 1 1 d . . . . .
C20 C 0.59344(18) 0.11488(16) -0.16518(12) 0.0359(5) Uani 1 1 d . . . . .
C21 C 0.5395(2) 0.01864(18) -0.20481(14) 0.0449(6) Uani 1 1 d . . . . .
C22 C 0.4326(2) -0.02481(18) -0.17184(16) 0.0516(6) Uani 1 1 d . . . . .
H22 H 0.3980 -0.0866 -0.1979 0.062 Uiso 1 1 calc R . . . .
C23 C 0.3762(2) 0.02035(17) -0.10212(15) 0.0446(6) Uani 1 1 d . . . . .
C24 C 0.42979(18) 0.11437(16) -0.06033(13) 0.0362(5) Uani 1 1 d . . . . .
C25 C 0.37126(19) 0.15893(19) 0.01116(14) 0.0432(5) Uani 1 1 d . . . . .
H25 H 0.4060 0.2189 0.0395 0.052 Uiso 1 1 calc R . . . .
C26 C 0.2655(2) 0.1162(2) 0.03930(17) 0.0554(6) Uani 1 1 d . . . . .
H26 H 0.2288 0.1471 0.0865 0.066 Uiso 1 1 calc R . . . .
C27 C 0.2108(2) 0.0257(2) -0.0022(2) 0.0633(8) Uani 1 1 d . . . . .
H27 H 0.1374 -0.0018 0.0168 0.076 Uiso 1 1 calc R . . . .
C28 C 0.2646(2) -0.0216(2) -0.06985(18) 0.0571(7) Uani 1 1 d . . . . .
H28 H 0.2284 -0.0827 -0.0959 0.068 Uiso 1 1 calc R . . . .
C29 C 0.5960(3) -0.0265(2) -0.27717(16) 0.0599(7) Uani 1 1 d . . . . .
H29 H 0.5628 -0.0891 -0.3030 0.072 Uiso 1 1 calc R . . . .
C30 C 0.6966(3) 0.0193(2) -0.30926(15) 0.0620(8) Uani 1 1 d . . . . .
H30 H 0.7319 -0.0122 -0.3568 0.074 Uiso 1 1 calc R . . . .
C31 C 0.7495(2) 0.1150(2) -0.27148(15) 0.0569(7) Uani 1 1 d . . . . .
H31 H 0.8186 0.1464 -0.2945 0.068 Uiso 1 1 calc R . . . .
C32 C 0.69845(19) 0.16104(19) -0.20115(13) 0.0421(5) Uani 1 1 d . . . . .
H32 H 0.7335 0.2237 -0.1766 0.050 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 1.362(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.415(3) . ?
C3 C4 1.353(3) . ?
C4 C5 1.426(3) . ?
C5 C6 1.436(2) . ?
C5 C10 1.393(3) . ?
C6 C7 1.417(2) . ?
C7 C8 1.412(2) . ?
C7 C15 1.427(2) . ?
C8 C9 1.436(2) . ?
C8 C14 1.419(2) . ?
C9 C10 1.396(3) . ?
C9 C11 1.424(3) . ?
C11 C12 1.357(3) . ?
C12 C13 1.415(3) . ?
C13 C14 1.356(3) . ?
C15 C16 1.205(2) . ?
C16 C17 1.371(2) . ?
C17 C18 1.203(2) . ?
C18 C19 1.427(2) . ?
C19 C20 1.409(3) . ?
C19 C24 1.420(3) . ?
C20 C21 1.442(3) . ?
C20 C32 1.412(3) . ?
C21 C22 1.399(4) . ?
C21 C29 1.417(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.435(3) . ?
C23 C28 1.433(3) . ?
C24 C25 1.413(3) . ?
C25 C26 1.358(3) . ?
C26 C27 1.405(4) . ?
C27 C28 1.354(4) . ?
C29 C30 1.346(4) . ?
C30 C31 1.420(4) . ?
C31 C32 1.368(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.99(18) . . ?
C1 C2 C3 120.41(19) . . ?
C4 C3 C2 120.53(18) . . ?
C3 C4 C5 121.18(18) . . ?
C4 C5 C6 118.38(17) . . ?
C10 C5 C4 122.23(17) . . ?
C10 C5 C6 119.38(16) . . ?
C1 C6 C5 118.48(16) . . ?
C7 C6 C1 122.43(16) . . ?
C7 C6 C5 119.08(16) . . ?
C6 C7 C15 119.31(16) . . ?
C8 C7 C6 121.04(16) . . ?
C8 C7 C15 119.64(16) . . ?
C7 C8 C9 118.91(16) . . ?
C7 C8 C14 122.75(16) . . ?
C14 C8 C9 118.34(16) . . ?
C10 C9 C8 119.56(16) . . ?
C10 C9 C11 121.82(16) . . ?
C11 C9 C8 118.62(17) . . ?
C5 C10 C9 122.01(16) . . ?
C12 C11 C9 120.93(17) . . ?
C11 C12 C13 120.31(18) . . ?
C14 C13 C12 120.69(18) . . ?
C13 C14 C8 121.10(17) . . ?
C16 C15 C7 179.9(2) . . ?
C15 C16 C17 178.1(2) . . ?
C18 C17 C16 178.2(2) . . ?
C17 C18 C19 174.7(2) . . ?
C20 C19 C18 120.47(18) . . ?
C20 C19 C24 121.34(18) . . ?
C24 C19 C18 118.17(18) . . ?
C19 C20 C21 118.7(2) . . ?
C19 C20 C32 122.73(18) . . ?
C32 C20 C21 118.61(19) . . ?
C22 C21 C20 119.1(2) . . ?
C22 C21 C29 122.6(2) . . ?
C29 C21 C20 118.3(2) . . ?
C23 C22 C21 122.70(19) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 C28 122.8(2) . . ?
C28 C23 C24 117.9(2) . . ?
C19 C24 C23 119.0(2) . . ?
C25 C24 C19 122.61(18) . . ?
C25 C24 C23 118.4(2) . . ?
C26 C25 C24 121.4(2) . . ?
C25 C26 C27 120.6(3) . . ?
C28 C27 C26 120.2(2) . . ?
C27 C28 C23 121.3(2) . . ?
C30 C29 C21 121.4(2) . . ?
C29 C30 C31 120.8(2) . . ?
C32 C31 C30 119.8(3) . . ?
C31 C32 C20 121.1(2) . . ?

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
C1 C2 C3 C4 0.9(3) . . . . ?
C1 C6 C7 C8 177.43(16) . . . . ?
C1 C6 C7 C15 -1.6(3) . . . . ?
C2 C1 C6 C5 1.3(3) . . . . ?
C2 C1 C6 C7 -177.96(17) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C3 C4 C5 C10 177.57(17) . . . . ?
C4 C5 C6 C1 0.3(2) . . . . ?
C4 C5 C6 C7 179.53(16) . . . . ?
C4 C5 C10 C9 -178.05(16) . . . . ?
C5 C6 C7 C8 -1.8(2) . . . . ?
C5 C6 C7 C15 179.17(15) . . . . ?
C6 C1 C2 C3 -1.9(3) . . . . ?
C6 C5 C10 C9 0.8(3) . . . . ?
C6 C7 C8 C9 1.5(2) . . . . ?
C6 C7 C8 C14 -179.31(16) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C7 C8 C9 C11 -179.65(16) . . . . ?
C7 C8 C14 C13 179.22(17) . . . . ?
C8 C9 C10 C5 -1.1(3) . . . . ?
C8 C9 C11 C12 0.0(3) . . . . ?
C9 C8 C14 C13 -1.6(3) . . . . ?
C9 C11 C12 C13 -0.6(3) . . . . ?
C10 C5 C6 C1 -178.58(16) . . . . ?
C10 C5 C6 C7 0.7(2) . . . . ?
C10 C9 C11 C12 -179.65(17) . . . . ?
C11 C9 C10 C5 178.51(16) . . . . ?
C11 C12 C13 C14 0.2(3) . . . . ?
C12 C13 C14 C8 0.9(3) . . . . ?
C14 C8 C9 C10 -179.29(16) . . . . ?
C14 C8 C9 C11 1.1(2) . . . . ?
C15 C7 C8 C9 -179.49(15) . . . . ?
C15 C7 C8 C14 -0.3(3) . . . . ?
C18 C19 C20 C21 179.29(17) . . . . ?
C18 C19 C20 C32 -1.5(3) . . . . ?
C18 C19 C24 C23 179.19(17) . . . . ?
C18 C19 C24 C25 0.0(3) . . . . ?
C19 C20 C21 C22 2.0(3) . . . . ?
C19 C20 C21 C29 -179.52(18) . . . . ?
C19 C20 C32 C31 179.95(19) . . . . ?
C19 C24 C25 C26 177.84(19) . . . . ?
C20 C19 C24 C23 0.4(3) . . . . ?
C20 C19 C24 C25 -178.77(18) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C20 C21 C29 C30 -0.8(3) . . . . ?
C21 C20 C32 C31 -0.9(3) . . . . ?
C21 C22 C23 C24 -1.2(3) . . . . ?
C21 C22 C23 C28 177.9(2) . . . . ?
C21 C29 C30 C31 -0.1(4) . . . . ?
C22 C21 C29 C30 177.7(2) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C22 C23 C24 C25 -179.59(19) . . . . ?
C22 C23 C28 C27 -178.9(2) . . . . ?
C23 C24 C25 C26 -1.4(3) . . . . ?
C24 C19 C20 C21 -2.0(3) . . . . ?
C24 C19 C20 C32 177.20(17) . . . . ?
C24 C23 C28 C27 0.2(3) . . . . ?
C24 C25 C26 C27 0.0(3) . . . . ?
C25 C26 C27 C28 1.5(4) . . . . ?
C26 C27 C28 C23 -1.6(4) . . . . ?
C28 C23 C24 C19 -177.96(17) . . . . ?
C28 C23 C24 C25 1.3(3) . . . . ?
C29 C21 C22 C23 -178.8(2) . . . . ?
C29 C30 C31 C32 0.6(4) . . . . ?
C30 C31 C32 C20 0.0(3) . . . . ?
C32 C20 C21 C22 -177.26(18) . . . . ?
C32 C20 C21 C29 1.3(3) . . . . ?

####################################################################### 
# 
# 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_mx7381a_sq
_database_code_depnum_ccdc_archive 'CCDC 1864075'
loop_
_audit_author_name
_audit_author_address
'dan liu'
;capital nomal university
China
;
_audit_update_record             
;
2018-08-27 deposited with the CCDC.	2019-04-02 downloaded from the CCDC.
;
_audit_creation_date             2018-08-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H18'
_chemical_formula_sum            'C32 H18'
_chemical_formula_weight         402.46
_chemical_absolute_configuration ?
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   3.94060(10)
_cell_length_b                   19.7156(5)
_cell_length_c                   30.0106(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2331.56(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7325
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      31.2310
_cell_measurement_theta_min      1.6680
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.467
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.109
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16538
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_min         1.705
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.606
_reflns_Friedel_fraction_full    0.925
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                4068
_reflns_number_total             5057
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrysAlisPro 1.171.39.9d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2013)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.160
_refine_diff_density_min         -0.183
_refine_diff_density_rms         0.031
_refine_ls_abs_structure_details 
;
 Flack x determined using 1332 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -2.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5057
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.082
_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)+(0.0489P)²+0.0542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0964
_refine_ls_wR_factor_ref         0.1027
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C11(H11), C12(H12), C13(H13),
 C14(H14), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C29(H29), C30(H30),
  C31(H31), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
C1 C -0.0926(5) -0.33317(9) -0.12892(6) 0.0266(4) Uani 1 1 d . . . . .
C2 C -0.2717(5) -0.27570(9) -0.14541(6) 0.0309(4) Uani 1 1 d . . . . .
H2 H -0.344701 -0.274980 -0.175572 0.037 Uiso 1 1 calc R . . . .
C3 C -0.3398(5) -0.22190(9) -0.11859(7) 0.0362(5) Uani 1 1 d . . . . .
H3 H -0.456834 -0.183734 -0.130313 0.043 Uiso 1 1 calc R . . . .
C4 C -0.2383(6) -0.22210(9) -0.07339(7) 0.0364(5) Uani 1 1 d . . . . .
H4 H -0.288797 -0.184272 -0.054937 0.044 Uiso 1 1 calc R . . . .
C5 C -0.0694(5) -0.27596(9) -0.05627(6) 0.0321(5) Uani 1 1 d . . . . .
H5 H -0.004166 -0.275522 -0.025801 0.039 Uiso 1 1 calc R . . . .
C6 C 0.0124(5) -0.33345(9) -0.08323(6) 0.0267(4) Uani 1 1 d . . . . .
C7 C 0.1869(5) -0.38914(9) -0.06648(6) 0.0285(4) Uani 1 1 d . . . . .
H7 H 0.256322 -0.388860 -0.036162 0.034 Uiso 1 1 calc R . . . .
C8 C 0.2635(5) -0.44557(9) -0.09285(6) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.1623(5) -0.44619(8) -0.13865(6) 0.0261(4) Uani 1 1 d . . . . .
C10 C -0.0157(5) -0.38974(9) -0.15611(5) 0.0255(4) Uani 1 1 d . . . . .
C11 C 0.2454(5) -0.50403(9) -0.16487(6) 0.0315(5) Uani 1 1 d . . . . .
H11 H 0.181397 -0.505242 -0.195383 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4145(5) -0.55743(9) -0.14699(7) 0.0367(5) Uani 1 1 d . . . . .
H12 H 0.467732 -0.595432 -0.165160 0.044 Uiso 1 1 calc R . . . .
C13 C 0.5127(5) -0.55726(10) -0.10159(7) 0.0377(5) Uani 1 1 d . . . . .
H13 H 0.627249 -0.595325 -0.089322 0.045 Uiso 1 1 calc R . . . .
C14 C 0.4428(5) -0.50249(9) -0.07555(6) 0.0322(5) Uani 1 1 d . . . . .
H14 H 0.514819 -0.502228 -0.045343 0.039 Uiso 1 1 calc R . . . .
C15 C -0.1193(5) -0.38995(9) -0.20160(6) 0.0293(4) Uani 1 1 d . . . . .
C16 C -0.2113(6) -0.38981(9) -0.24006(6) 0.0298(4) Uani 1 1 d . . . . .
C17 C -0.3156(5) -0.38965(9) -0.28362(6) 0.0301(4) Uani 1 1 d . . . . .
C18 C -0.4043(5) -0.38958(9) -0.32205(6) 0.0289(4) Uani 1 1 d . . . . .
C19 C -0.5044(5) -0.39012(8) -0.36762(6) 0.0255(4) Uani 1 1 d . . . . .
C20 C -0.6807(5) -0.33394(8) -0.38587(6) 0.0261(4) Uani 1 1 d . . . . .
C21 C -0.7669(5) -0.27594(9) -0.35984(7) 0.0318(5) Uani 1 1 d . . . . .
H21 H -0.706318 -0.274383 -0.329215 0.038 Uiso 1 1 calc R . . . .
C22 C -0.9351(5) -0.22280(9) -0.37852(7) 0.0384(5) Uani 1 1 d . . . . .
H22 H -0.991304 -0.184552 -0.360738 0.046 Uiso 1 1 calc R . . . .
C23 C -1.0273(6) -0.22377(10) -0.42400(7) 0.0396(5) Uani 1 1 d . . . . .
H23 H -1.142271 -0.186008 -0.436603 0.048 Uiso 1 1 calc R . . . .
C24 C -0.9532(5) -0.27800(10) -0.44967(7) 0.0347(5) Uani 1 1 d . . . . .
H24 H -1.020377 -0.278230 -0.480068 0.042 Uiso 1 1 calc R . . . .
C25 C -0.7758(5) -0.33494(9) -0.43191(6) 0.0285(4) Uani 1 1 d . . . . .
C26 C -0.6953(5) -0.39147(9) -0.45788(6) 0.0305(4) Uani 1 1 d . . . . .
H26 H -0.759966 -0.392038 -0.488376 0.037 Uiso 1 1 calc R . . . .
C27 C -0.5228(5) -0.44697(9) -0.44035(6) 0.0277(4) Uani 1 1 d . . . . .
C28 C -0.4239(5) -0.44690(9) -0.39454(6) 0.0257(4) Uani 1 1 d . . . . .
C29 C -0.2486(5) -0.50418(9) -0.37759(6) 0.0315(5) Uani 1 1 d . . . . .
H29 H -0.179431 -0.504631 -0.347271 0.038 Uiso 1 1 calc R . . . .
C30 C -0.1776(6) -0.55860(10) -0.40400(7) 0.0375(5) Uani 1 1 d . . . . .
H30 H -0.061888 -0.596652 -0.391897 0.045 Uiso 1 1 calc R . . . .
C31 C -0.2751(6) -0.55866(10) -0.44921(7) 0.0388(5) Uani 1 1 d . . . . .
H31 H -0.224677 -0.596782 -0.467402 0.047 Uiso 1 1 calc R . . . .
C32 C -0.4401(5) -0.50475(9) -0.46685(6) 0.0348(5) Uani 1 1 d . . . . .
H32 H -0.501951 -0.505395 -0.497439 0.042 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 1.424(3) . ?
C1 C6 1.432(2) . ?
C1 C10 1.415(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.358(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.414(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.354(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.430(2) . ?
C6 C7 1.390(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(2) . ?
C8 C9 1.431(2) . ?
C8 C14 1.424(3) . ?
C9 C10 1.416(2) . ?
C9 C11 1.424(2) . ?
C10 C15 1.425(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.357(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.417(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.210(2) . ?
C16 C17 1.370(2) . ?
C17 C18 1.205(2) . ?
C18 C19 1.423(2) . ?
C19 C20 1.418(2) . ?
C19 C28 1.417(2) . ?
C20 C21 1.426(2) . ?
C20 C25 1.432(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.413(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.350(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.426(3) . ?
C25 C26 1.397(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(3) . ?
C27 C28 1.429(2) . ?
C27 C32 1.427(2) . ?
C28 C29 1.418(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.363(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.410(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.354(3) . ?
C32 H32 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
C2 C1 C6 118.61(16) . . ?
C10 C1 C2 122.22(16) . . ?
C10 C1 C6 119.16(16) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 120.91(18) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.67(18) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.33(17) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.19(18) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.28(17) . . ?
C7 C6 C1 119.50(16) . . ?
C7 C6 C5 122.22(16) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.05(17) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 119.35(17) . . ?
C7 C8 C14 121.86(17) . . ?
C14 C8 C9 118.79(17) . . ?
C10 C9 C8 119.13(15) . . ?
C10 C9 C11 122.61(16) . . ?
C11 C9 C8 118.26(16) . . ?
C1 C10 C9 120.81(15) . . ?
C1 C10 C15 119.57(16) . . ?
C9 C10 C15 119.61(16) . . ?
C9 C11 H11 119.5 . . ?
C12 C11 C9 121.06(18) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.85(18) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 119.93(18) . . ?
C14 C13 H13 120.0 . . ?
C8 C14 H14 119.5 . . ?
C13 C14 C8 121.09(18) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C10 179.2(2) . . ?
C15 C16 C17 180.0(3) . . ?
C18 C17 C16 179.4(2) . . ?
C17 C18 C19 179.1(2) . . ?
C20 C19 C18 120.08(16) . . ?
C28 C19 C18 119.46(16) . . ?
C28 C19 C20 120.46(16) . . ?
C19 C20 C21 122.11(16) . . ?
C19 C20 C25 119.37(15) . . ?
C21 C20 C25 118.51(16) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.52(19) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.87(18) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.43(18) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.10(18) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C20 118.57(17) . . ?
C26 C25 C20 119.34(16) . . ?
C26 C25 C24 122.09(17) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 C25 121.84(16) . . ?
C27 C26 H26 119.1 . . ?
C26 C27 C28 119.75(16) . . ?
C26 C27 C32 121.91(17) . . ?
C32 C27 C28 118.33(17) . . ?
C19 C28 C27 119.23(16) . . ?
C19 C28 C29 122.27(16) . . ?
C29 C28 C27 118.49(16) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.23(18) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.27(19) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.43(18) . . ?
C32 C31 H31 119.8 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.23(18) . . ?
C31 C32 H32 119.4 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
