# 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. 
# 
#######################################################################

data_cfjbai_sq
_database_code_depnum_ccdc_archive 'CCDC 1910530'
loop_
_audit_author_name
_audit_author_address
Chen
;Beijing Institute of Technology of China
China
;
_audit_update_record             
;
2019-04-16 deposited with the CCDC.	2019-09-10 downloaded from the CCDC.
;
_audit_creation_date             2017-12-30
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2017.12.08 svn.r3473 for OlexSys, GUI svn.r5433)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H50 O10'
_chemical_formula_sum            'C45 H50 O10'
_chemical_formula_weight         750.85
_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 0.0030 0.0020 '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 0.0110 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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   14.9363(10)
_cell_length_b                   14.9363(10)
_cell_length_c                   39.332(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8774.7(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4689
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      23.330
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/3 (Bruker,2014/3) was used for absorption correction. wR2(int) was 0.0972 before and 0.0434 after correction. The Ratio of minimum to maximum transmission is 0.8782. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3200
_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  0.0460
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25648
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.581
_diffrn_reflns_theta_min         2.830
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2381
_reflns_number_total             5062
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         5062
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.001
_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)+(0.1061P)²+6.5071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.2291
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H21A(0.5) H21B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C12(H12A,H12B), C21(H21A,H21B)
3.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C16(H16), C20(H20), C22(H22)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C19(H19A,H19B,
 H19C), C23(H23A,H23B,H23C)
;
_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
O1 O 0.31936(13) 0.28975(12) 0.01510(5) 0.0618(5) Uani 1 1 d . . . . .
O2 O 0.44728(16) -0.02766(15) 0.05296(5) 0.0794(7) Uani 1 1 d . . . . .
O3 O 0.18681(16) 0.17008(15) 0.11765(7) 0.0905(8) Uani 1 1 d . . . . .
O4 O 0.43209(16) -0.02609(14) 0.17872(6) 0.0803(7) Uani 1 1 d . . . . .
O5 O 0.33259(15) 0.30998(15) 0.22370(6) 0.0828(7) Uani 1 1 d . . . . .
C1 C 0.41040(18) 0.27223(17) 0.01482(6) 0.0486(6) Uani 1 1 d . . . . .
C2 C 0.43452(18) 0.18238(17) 0.01435(6) 0.0494(6) Uani 1 1 d . . . . .
C3 C 0.36551(19) 0.10841(18) 0.01500(7) 0.0567(7) Uani 1 1 d . . . . .
H3A H 0.3899 0.0555 0.0041 0.068 Uiso 1 1 calc R . . . .
H3B H 0.3131 0.1270 0.0023 0.068 Uiso 1 1 calc R . . . .
C4 C 0.33863(17) 0.08594(17) 0.05109(7) 0.0514(6) Uani 1 1 d . . . . .
C5 C 0.38104(18) 0.01966(18) 0.06964(7) 0.0546(7) Uani 1 1 d . . . . .
C6 C 0.5116(2) -0.0720(2) 0.07210(9) 0.0782(9) Uani 1 1 d . . . . .
H6A H 0.5566 -0.0960 0.0573 0.117 Uiso 1 1 calc GR . . . .
H6B H 0.4839 -0.1199 0.0845 0.117 Uiso 1 1 calc GR . . . .
H6C H 0.5387 -0.0308 0.0877 0.117 Uiso 1 1 calc GR . . . .
C7 C 0.35623(18) 0.00256(18) 0.10295(7) 0.0565(7) Uani 1 1 d . . . . .
H7 H 0.3839 -0.0439 0.1147 0.068 Uiso 1 1 calc R . . . .
C8 C 0.29123(18) 0.05295(18) 0.11922(7) 0.0562(7) Uani 1 1 d . . . . .
C9 C 0.24982(18) 0.12074(18) 0.10064(8) 0.0606(8) Uani 1 1 d . . . . .
C10 C 0.1580(4) 0.2504(3) 0.10239(16) 0.155(3) Uani 1 1 d . . . . .
H10A H 0.1259 0.2370 0.0819 0.232 Uiso 1 1 calc GR . . . .
H10B H 0.2090 0.2869 0.0971 0.232 Uiso 1 1 calc GR . . . .
H10C H 0.1195 0.2820 0.1178 0.232 Uiso 1 1 calc GR . . . .
C11 C 0.27221(18) 0.13548(18) 0.06711(8) 0.0595(7) Uani 1 1 d . . . . .
H11 H 0.2422 0.1796 0.0549 0.071 Uiso 1 1 calc R . . . .
C12 C 0.2679(2) 0.0366(2) 0.15614(8) 0.0660(8) Uani 1 1 d . . . . .
H12A H 0.2058 0.0526 0.1599 0.079 Uiso 1 1 calc R . . . .
H12B H 0.2746 -0.0267 0.1611 0.079 Uiso 1 1 calc R . . . .
C13 C 0.32631(19) 0.08973(19) 0.18007(7) 0.0588(7) Uani 1 1 d . . . . .
C14 C 0.4090(2) 0.05850(19) 0.19050(8) 0.0615(8) Uani 1 1 d . . . . .
C15 C 0.5232(3) -0.0490(3) 0.17811(10) 0.0941(12) Uani 1 1 d . . . . .
H15A H 0.5316 -0.1012 0.1643 0.141 Uiso 1 1 calc GR . . . .
H15B H 0.5433 -0.0611 0.2008 0.141 Uiso 1 1 calc GR . . . .
H15C H 0.5571 -0.0002 0.1688 0.141 Uiso 1 1 calc GR . . . .
C16 C 0.4629(2) 0.1087(2) 0.21142(7) 0.0633(8) Uani 1 1 d . . . . .
H16 H 0.5175 0.0852 0.2184 0.076 Uiso 1 1 calc R . . . .
C17 C 0.43789(19) 0.19395(19) 0.22246(7) 0.0575(7) Uani 1 1 d . . . . .
C18 C 0.3547(2) 0.2259(2) 0.21193(8) 0.0619(8) Uani 1 1 d . . . . .
C19 C 0.2547(3) 0.3511(3) 0.21007(11) 0.0969(12) Uani 1 1 d . . . . .
H19A H 0.2615 0.3580 0.1859 0.145 Uiso 1 1 calc GR . . . .
H19B H 0.2465 0.4088 0.2204 0.145 Uiso 1 1 calc GR . . . .
H19C H 0.2035 0.3142 0.2147 0.145 Uiso 1 1 calc GR . . . .
C20 C 0.2996(2) 0.1744(2) 0.19140(8) 0.0627(8) Uani 1 1 d . . . . .
H20 H 0.2439 0.1966 0.1850 0.075 Uiso 1 1 calc R . . . .
C21 C 0.5000 0.2500 0.24395(11) 0.0694(12) Uani 1 2 d S T P . .
H21A H 0.5352 0.2110 0.2585 0.083 Uiso 0.5 1 calc R . . . .
H21B H 0.4648 0.2890 0.2585 0.083 Uiso 0.5 1 calc R . . . .
C22 C 0.47551(19) 0.33789(17) 0.01436(6) 0.0510(6) Uani 1 1 d . . . . .
H22 H 0.4581 0.3977 0.0140 0.061 Uiso 1 1 calc R . . . .
C23 C 0.2916(2) 0.3791(2) 0.01861(9) 0.0773(9) Uani 1 1 d . . . . .
H23A H 0.3129 0.4134 -0.0004 0.116 Uiso 1 1 calc GR . . . .
H23B H 0.3155 0.4034 0.0393 0.116 Uiso 1 1 calc GR . . . .
H23C H 0.2274 0.3815 0.0193 0.116 Uiso 1 1 calc GR . . . .


_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 C1 1.385(3) . ?
O1 C23 1.404(3) . ?
O2 C5 1.381(3) . ?
O2 C6 1.388(4) . ?
O3 C9 1.370(3) . ?
O3 C10 1.408(5) . ?
O4 C14 1.389(3) . ?
O4 C15 1.404(4) . ?
O5 C18 1.378(3) . ?
O5 C19 1.420(4) . ?
C1 C2 1.390(3) . ?
C1 C22 1.381(4) . ?
C2 C3 1.511(4) . ?
C2 C22 1.378(4) 6_554 ?
C3 C4 1.513(4) . ?
C4 C5 1.383(4) . ?
C4 C11 1.389(4) . ?
C5 C7 1.386(4) . ?
C7 C8 1.385(4) . ?
C8 C9 1.393(4) . ?
C8 C12 1.513(4) . ?
C9 C11 1.378(4) . ?
C12 C13 1.508(4) . ?
C13 C14 1.382(4) . ?
C13 C20 1.399(4) . ?
C14 C16 1.374(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.395(4) . ?
C17 C21 1.509(4) . ?
C18 C20 1.386(4) . ?
C21 C17 1.509(4) 6_554 ?
C22 C2 1.378(4) 6_554 ?

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
C1 O1 C23 118.1(2) . . ?
C5 O2 C6 118.8(2) . . ?
C9 O3 C10 117.4(3) . . ?
C14 O4 C15 117.9(3) . . ?
C18 O5 C19 117.6(3) . . ?
O1 C1 C2 115.9(2) . . ?
C22 C1 O1 123.9(2) . . ?
C22 C1 C2 120.2(2) . . ?
C1 C2 C3 121.9(2) . . ?
C22 C2 C1 117.7(2) 6_554 . ?
C22 C2 C3 120.3(2) 6_554 . ?
C2 C3 C4 111.0(2) . . ?
C5 C4 C3 122.1(3) . . ?
C5 C4 C11 118.0(3) . . ?
C11 C4 C3 119.8(2) . . ?
O2 C5 C4 116.4(2) . . ?
O2 C5 C7 123.1(2) . . ?
C4 C5 C7 120.5(3) . . ?
C8 C7 C5 121.6(3) . . ?
C7 C8 C9 117.6(3) . . ?
C7 C8 C12 121.1(3) . . ?
C9 C8 C12 121.2(3) . . ?
O3 C9 C8 116.1(3) . . ?
O3 C9 C11 123.2(3) . . ?
C11 C9 C8 120.7(3) . . ?
C9 C11 C4 121.5(3) . . ?
C13 C12 C8 112.4(2) . . ?
C14 C13 C12 121.6(3) . . ?
C14 C13 C20 117.7(3) . . ?
C20 C13 C12 120.6(3) . . ?
C13 C14 O4 115.5(3) . . ?
C16 C14 O4 123.4(3) . . ?
C16 C14 C13 121.1(3) . . ?
C14 C16 C17 121.8(3) . . ?
C16 C17 C21 121.1(2) . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 C21 121.6(2) . . ?
O5 C18 C17 115.2(3) . . ?
O5 C18 C20 124.0(3) . . ?
C20 C18 C17 120.8(3) . . ?
C18 C20 C13 121.2(3) . . ?
C17 C21 C17 111.8(3) . 6_554 ?
C2 C22 C1 122.1(2) 6_554 . ?

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
O1 C1 C2 C3 -1.5(4) . . . . ?
O1 C1 C2 C22 -179.5(2) . . . 6_554 ?
O1 C1 C22 C2 179.5(2) . . . 6_554 ?
O2 C5 C7 C8 178.2(2) . . . . ?
O3 C9 C11 C4 177.8(3) . . . . ?
O4 C14 C16 C17 179.3(3) . . . . ?
O5 C18 C20 C13 179.5(3) . . . . ?
C1 C2 C3 C4 -85.9(3) . . . . ?
C2 C1 C22 C2 -1.8(3) . . . 6_554 ?
C2 C3 C4 C5 -92.1(3) . . . . ?
C2 C3 C4 C11 84.8(3) . . . . ?
C3 C4 C5 O2 -2.5(4) . . . . ?
C3 C4 C5 C7 178.2(2) . . . . ?
C3 C4 C11 C9 -175.9(2) . . . . ?
C4 C5 C7 C8 -2.6(4) . . . . ?
C5 C4 C11 C9 1.2(4) . . . . ?
C5 C7 C8 C9 1.4(4) . . . . ?
C5 C7 C8 C12 -176.9(3) . . . . ?
C6 O2 C5 C4 158.4(3) . . . . ?
C6 O2 C5 C7 -22.3(4) . . . . ?
C7 C8 C9 O3 -179.1(2) . . . . ?
C7 C8 C9 C11 1.1(4) . . . . ?
C7 C8 C12 C13 88.0(3) . . . . ?
C8 C9 C11 C4 -2.4(4) . . . . ?
C8 C12 C13 C14 -85.2(3) . . . . ?
C8 C12 C13 C20 92.2(3) . . . . ?
C9 C8 C12 C13 -90.3(3) . . . . ?
C10 O3 C9 C8 166.5(4) . . . . ?
C10 O3 C9 C11 -13.7(5) . . . . ?
C11 C4 C5 O2 -179.4(2) . . . . ?
C11 C4 C5 C7 1.3(4) . . . . ?
C12 C8 C9 O3 -0.8(4) . . . . ?
C12 C8 C9 C11 179.4(3) . . . . ?
C12 C13 C14 O4 -2.8(4) . . . . ?
C12 C13 C14 C16 177.9(3) . . . . ?
C12 C13 C20 C18 -176.6(3) . . . . ?
C13 C14 C16 C17 -1.5(4) . . . . ?
C14 C13 C20 C18 1.0(4) . . . . ?
C14 C16 C17 C18 1.2(4) . . . . ?
C14 C16 C17 C21 -176.8(3) . . . . ?
C15 O4 C14 C13 158.5(3) . . . . ?
C15 O4 C14 C16 -22.3(4) . . . . ?
C16 C17 C18 O5 179.5(3) . . . . ?
C16 C17 C18 C20 0.1(4) . . . . ?
C16 C17 C21 C17 88.2(3) . . . 6_554 ?
C17 C18 C20 C13 -1.2(4) . . . . ?
C18 C17 C21 C17 -89.8(3) . . . 6_554 ?
C19 O5 C18 C17 171.4(3) . . . . ?
C19 O5 C18 C20 -9.3(5) . . . . ?
C20 C13 C14 O4 179.6(2) . . . . ?
C20 C13 C14 C16 0.3(4) . . . . ?
C21 C17 C18 O5 -2.5(4) . . . . ?
C21 C17 C18 C20 178.2(3) . . . . ?
C22 C1 C2 C3 179.7(2) . . . . ?
C22 C1 C2 C22 1.7(3) . . . 6_554 ?
C22 C2 C3 C4 92.0(3) 6_554 . . . ?
C23 O1 C1 C2 174.5(3) . . . . ?
C23 O1 C1 C22 -6.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
