# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_mo190929b
_database_code_depnum_ccdc_archive 'CCDC 1978249'
loop_
_audit_author_name
_audit_author_address
'Jianhua Gao'
;Hangzhou Normal University
China
;
_audit_update_record             
;
2020-01-16 deposited with the CCDC.	2020-07-08 downloaded from the CCDC.
;
_audit_creation_date             2019-10-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ATBF
_chemical_formula_moiety         'C38 H18 O4'
_chemical_formula_sum            'C38 H18 O4'
_chemical_formula_weight         538.52
_chemical_melting_point          300
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'
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                   8.724(6)
_cell_length_b                   5.213(4)
_cell_length_c                   25.957(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.885(14)
_cell_angle_gamma                90
_cell_volume                     1180.2(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    584
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.25
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1099 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.6591.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             556
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1466
_diffrn_reflns_av_unetI/netI     0.1859
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9161
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         1.569
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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                1242
_reflns_number_total             2911
_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       '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  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.513
_refine_diff_density_min         -0.492
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2911
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2486
_refine_ls_R_factor_gt           0.1367
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1772P)²+3.0046P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3631
_refine_ls_wR_factor_ref         0.4201
_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:
 C004(H004), C00E(H00E), C00F(H00F), C00K(H00K), C00H(H00H), C00I(H00I),
 C00D(H00D), C00L(H00L), C00J(H00J)
;
_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
O001 O 0.1283(6) 0.2699(9) 0.50047(18) 0.0385(13) Uani 1 1 d . . . . .
O002 O 0.1868(6) 0.3986(9) 0.39110(18) 0.0372(13) Uani 1 1 d . . . . .
C003 C 0.3950(7) 0.8040(12) 0.5125(3) 0.0279(15) Uani 1 1 d . . . . .
C004 C 0.4723(7) 0.9424(13) 0.5512(3) 0.0317(16) Uani 1 1 d . . . . .
H004 H 0.4537 0.9025 0.5855 0.038 Uiso 1 1 calc R . . . .
C005 C 0.2928(8) 0.5975(13) 0.5237(3) 0.0314(15) Uani 1 1 d . . . . .
C006 C 0.1378(8) 0.2833(13) 0.5534(3) 0.0327(16) Uani 1 1 d . . . . .
C007 C 0.2231(8) 0.4629(13) 0.4841(3) 0.0314(15) Uani 1 1 d . . . . .
C008 C 0.3437(8) 0.7253(13) 0.3643(3) 0.0317(16) Uani 1 1 d . . . . .
C009 C 0.5753(7) 1.1359(13) 0.5403(3) 0.0294(15) Uani 1 1 d . . . . .
C00E C 0.2552(9) 0.5118(16) 0.6234(3) 0.0435(19) Uani 1 1 d . . . . .
H00E H 0.3195 0.6392 0.6365 0.052 Uiso 1 1 calc R . . . .
C00F C 0.4068(9) 0.8757(15) 0.3246(3) 0.0407(18) Uani 1 1 d . . . . .
H00F H 0.4752 1.0073 0.3325 0.049 Uiso 1 1 calc R . . . .
C00K C 0.0826(9) 0.1555(16) 0.6378(3) 0.047(2) Uani 1 1 d . . . . .
H00K H 0.0342 0.0483 0.6611 0.056 Uiso 1 1 calc R . . . .
C00H C 0.1777(9) 0.3521(16) 0.6557(3) 0.046(2) Uani 1 1 d . . . . .
H00H H 0.1889 0.3756 0.6910 0.055 Uiso 1 1 calc R . . . .
C00G C 0.2425(8) 0.5279(15) 0.3485(3) 0.0368(17) Uani 1 1 d . . . . .
C00B C 0.2353(8) 0.4785(13) 0.5702(3) 0.0326(16) Uani 1 1 d . . . . .
C00I C 0.3668(10) 0.8265(16) 0.2748(3) 0.051(2) Uani 1 1 d . . . . .
H00I H 0.4074 0.9283 0.2489 0.061 Uiso 1 1 calc R . . . .
C00D C 0.0601(9) 0.1198(14) 0.5857(3) 0.0382(17) Uani 1 1 d . . . . .
H00D H -0.0042 -0.0082 0.5729 0.046 Uiso 1 1 calc R . . . .
C00A C 0.2514(8) 0.5189(13) 0.4331(3) 0.0324(16) Uani 1 1 d . . . . .
C00C C 0.3491(8) 0.7161(12) 0.4204(3) 0.0313(15) Uani 1 1 d . . . . .
C00L C 0.2027(10) 0.4755(16) 0.2981(3) 0.048(2) Uani 1 1 d . . . . .
H00L H 0.1355 0.3430 0.2896 0.057 Uiso 1 1 calc R . . . .
C00J C 0.2660(10) 0.6268(16) 0.2611(3) 0.048(2) Uani 1 1 d . . . . .
H00J H 0.2423 0.5973 0.2265 0.057 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
O001 C006 1.376(8) . ?
O001 C007 1.374(8) . ?
O002 C00G 1.390(8) . ?
O002 C00A 1.370(8) . ?
C003 C004 1.402(9) . ?
C003 C005 1.431(9) . ?
C003 C009 1.433(9) 3_676 ?
C004 H004 0.9300 . ?
C004 C009 1.383(10) . ?
C005 C007 1.378(9) . ?
C005 C00B 1.454(10) . ?
C006 C00B 1.393(10) . ?
C006 C00D 1.380(10) . ?
C007 C00A 1.382(10) . ?
C008 C00F 1.413(10) . ?
C008 C00G 1.412(10) . ?
C008 C00C 1.458(10) . ?
C009 C003 1.433(9) 3_676 ?
C009 C00C 1.430(9) 3_676 ?
C00E H00E 0.9300 . ?
C00E C00H 1.367(11) . ?
C00E C00B 1.399(10) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.360(11) . ?
C00K H00K 0.9300 . ?
C00K C00H 1.393(12) . ?
C00K C00D 1.377(11) . ?
C00H H00H 0.9300 . ?
C00G C00L 1.376(10) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.405(11) . ?
C00D H00D 0.9300 . ?
C00A C00C 1.378(10) . ?
C00C C009 1.430(9) 3_676 ?
C00L H00L 0.9300 . ?
C00L C00J 1.366(11) . ?
C00J H00J 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C007 O001 C006 104.1(5) . . ?
C00A O002 C00G 105.4(5) . . ?
C004 C003 C005 122.4(6) . . ?
C004 C003 C009 118.8(6) . 3_676 ?
C005 C003 C009 118.8(6) . 3_676 ?
C003 C004 H004 118.8 . . ?
C009 C004 C003 122.4(6) . . ?
C009 C004 H004 118.8 . . ?
C003 C005 C00B 135.6(6) . . ?
C007 C005 C003 120.0(6) . . ?
C007 C005 C00B 104.4(6) . . ?
O001 C006 C00B 112.2(6) . . ?
O001 C006 C00D 123.5(6) . . ?
C00D C006 C00B 124.3(7) . . ?
O001 C007 C005 113.8(6) . . ?
O001 C007 C00A 124.6(6) . . ?
C005 C007 C00A 121.6(6) . . ?
C00F C008 C00C 137.7(6) . . ?
C00G C008 C00F 116.2(6) . . ?
C00G C008 C00C 106.1(6) . . ?
C004 C009 C003 118.8(6) . 3_676 ?
C004 C009 C00C 122.8(6) . 3_676 ?
C00C C009 C003 118.4(6) 3_676 3_676 ?
C00H C00E H00E 120.9 . . ?
C00H C00E C00B 118.3(7) . . ?
C00B C00E H00E 120.9 . . ?
C008 C00F H00F 120.3 . . ?
C00I C00F C008 119.5(7) . . ?
C00I C00F H00F 120.3 . . ?
C00H C00K H00K 120.0 . . ?
C00D C00K H00K 120.0 . . ?
C00D C00K C00H 120.1(7) . . ?
C00E C00H C00K 122.8(7) . . ?
C00E C00H H00H 118.6 . . ?
C00K C00H H00H 118.6 . . ?
O002 C00G C008 110.3(6) . . ?
C00L C00G O002 125.1(7) . . ?
C00L C00G C008 124.7(7) . . ?
C006 C00B C005 105.5(6) . . ?
C006 C00B C00E 117.8(7) . . ?
C00E C00B C005 136.7(7) . . ?
C00F C00I H00I 119.0 . . ?
C00F C00I C00J 122.1(8) . . ?
C00J C00I H00I 119.0 . . ?
C006 C00D H00D 121.6 . . ?
C00K C00D C006 116.7(7) . . ?
C00K C00D H00D 121.6 . . ?
O002 C00A C007 126.0(6) . . ?
O002 C00A C00C 113.6(6) . . ?
C00C C00A C007 120.4(6) . . ?
C009 C00C C008 134.5(6) 3_676 . ?
C00A C00C C008 104.6(6) . . ?
C00A C00C C009 120.8(6) . 3_676 ?
C00G C00L H00L 121.5 . . ?
C00J C00L C00G 117.1(7) . . ?
C00J C00L H00L 121.5 . . ?
C00I C00J H00J 119.7 . . ?
C00L C00J C00I 120.5(7) . . ?
C00L C00J H00J 119.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method Sublimation
