# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# 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_181225f
_database_code_depnum_ccdc_archive 'CCDC 1961188'
loop_
_audit_author_name
_audit_author_address
'Xiaowu Wang'
;Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2019-10-24 deposited with the CCDC.	2020-07-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H62 Al2 O6'
_chemical_formula_weight         764.92

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'
Al Al 0.0645 0.0514 '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                   16.1738(14)
_cell_length_b                   11.4534(9)
_cell_length_c                   27.691(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.754(2)
_cell_angle_gamma                90.00
_cell_volume                     5093.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2080
_cell_measurement_theta_min      2.536
_cell_measurement_theta_max      22.251

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.997
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_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            12396
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1137
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4488
_reflns_number_gt                2451
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1115P)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         4488
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0729
_refine_ls_wR_factor_ref         0.2252
_refine_ls_wR_factor_gt          0.2024
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
Al1 Al 0.19296(6) 0.70814(10) 0.46045(4) 0.0317(3) Uani 1 1 d . . .
O1 O 0.24769(13) 0.65731(19) 0.51947(8) 0.0283(6) Uani 1 1 d . . .
O2 O 0.21990(14) 0.6278(2) 0.41345(8) 0.0379(7) Uani 1 1 d . . .
O3 O 0.0744(2) 0.7333(5) 0.44957(15) 0.1074(15) Uani 1 1 d . . .
H3 H 0.0580 0.7234 0.4207 0.161 Uiso 1 1 calc R . .
C1 C 0.3751(2) 0.5713(3) 0.46268(12) 0.0354(9) Uani 1 1 d . . .
H1A H 0.3593 0.6524 0.4657 0.042 Uiso 1 1 calc R . .
H1B H 0.4353 0.5667 0.4690 0.042 Uiso 1 1 calc R . .
C2 C 0.3370(2) 0.4994(3) 0.50081(12) 0.0304(8) Uani 1 1 d . . .
C3 C 0.2755(2) 0.5404(3) 0.52764(12) 0.0291(8) Uani 1 1 d . . .
C4 C 0.2406(2) 0.4690(3) 0.56152(13) 0.0357(9) Uani 1 1 d . . .
C5 C 0.2719(2) 0.3570(4) 0.56671(14) 0.0458(10) Uani 1 1 d . . .
H5 H 0.2499 0.3076 0.5886 0.055 Uiso 1 1 calc R . .
C6 C 0.3344(3) 0.3135(4) 0.54123(14) 0.0456(11) Uani 1 1 d . . .
C7 C 0.3648(2) 0.3867(4) 0.50786(13) 0.0403(10) Uani 1 1 d . . .
H7 H 0.4054 0.3588 0.4896 0.048 Uiso 1 1 calc R . .
C8 C 0.1720(2) 0.5092(4) 0.59218(14) 0.0459(11) Uani 1 1 d . . .
C9 C 0.2063(4) 0.6026(5) 0.62861(18) 0.0832(18) Uani 1 1 d . . .
H9A H 0.2185 0.6721 0.6114 0.125 Uiso 1 1 calc R . .
H9B H 0.2563 0.5744 0.6471 0.125 Uiso 1 1 calc R . .
H9C H 0.1657 0.6199 0.6502 0.125 Uiso 1 1 calc R . .
C10 C 0.1419(3) 0.4090(5) 0.62211(18) 0.0710(15) Uani 1 1 d . . .
H10A H 0.0997 0.4371 0.6409 0.106 Uiso 1 1 calc R . .
H10B H 0.1879 0.3789 0.6436 0.106 Uiso 1 1 calc R . .
H10C H 0.1192 0.3481 0.6007 0.106 Uiso 1 1 calc R . .
C11 C 0.0960(3) 0.5549(5) 0.56084(19) 0.0784(17) Uani 1 1 d . . .
H11A H 0.0758 0.4964 0.5375 0.118 Uiso 1 1 calc R . .
H11B H 0.1106 0.6239 0.5441 0.118 Uiso 1 1 calc R . .
H11C H 0.0534 0.5733 0.5810 0.118 Uiso 1 1 calc R . .
C12 C 0.3642(3) 0.1899(4) 0.54891(18) 0.0671(14) Uani 1 1 d . . .
H12A H 0.3655 0.1526 0.5180 0.101 Uiso 1 1 calc R . .
H12B H 0.3269 0.1482 0.5673 0.101 Uiso 1 1 calc R . .
H12C H 0.4191 0.1899 0.5664 0.101 Uiso 1 1 calc R . .
C13 C 0.3481(2) 0.5304(3) 0.41128(12) 0.0324(9) Uani 1 1 d . . .
C14 C 0.2702(2) 0.5608(3) 0.38849(12) 0.0357(9) Uani 1 1 d . . .
C15 C 0.2435(2) 0.5216(3) 0.34091(13) 0.0387(9) Uani 1 1 d . . .
C16 C 0.2986(3) 0.4532(4) 0.31865(14) 0.0497(11) Uani 1 1 d . . .
H16 H 0.2820 0.4261 0.2873 0.060 Uiso 1 1 calc R . .
C17 C 0.3771(3) 0.4228(4) 0.34046(14) 0.0503(11) Uani 1 1 d . . .
C18 C 0.4008(2) 0.4616(4) 0.38678(14) 0.0452(11) Uani 1 1 d . . .
H18 H 0.4531 0.4416 0.4022 0.054 Uiso 1 1 calc R . .
C19 C 0.1579(3) 0.5567(4) 0.31381(13) 0.0521(12) Uani 1 1 d . . .
C20 C 0.0878(3) 0.5068(5) 0.34067(16) 0.0698(15) Uani 1 1 d . . .
H20A H 0.0963 0.5303 0.3742 0.105 Uiso 1 1 calc R . .
H20B H 0.0882 0.4231 0.3387 0.105 Uiso 1 1 calc R . .
H20C H 0.0351 0.5358 0.3259 0.105 Uiso 1 1 calc R . .
C21 C 0.1507(3) 0.6896(4) 0.30967(16) 0.0692(15) Uani 1 1 d . . .
H21A H 0.1512 0.7228 0.3415 0.104 Uiso 1 1 calc R . .
H21B H 0.0995 0.7096 0.2903 0.104 Uiso 1 1 calc R . .
H21C H 0.1967 0.7196 0.2946 0.104 Uiso 1 1 calc R . .
C22 C 0.1457(3) 0.5090(6) 0.26118(16) 0.0854(19) Uani 1 1 d . . .
H22A H 0.0907 0.5278 0.2463 0.128 Uiso 1 1 calc R . .
H22B H 0.1528 0.4258 0.2617 0.128 Uiso 1 1 calc R . .
H22C H 0.1861 0.5438 0.2428 0.128 Uiso 1 1 calc R . .
C23 C 0.4347(3) 0.3501(5) 0.31348(17) 0.0745(16) Uani 1 1 d . . .
H23A H 0.4037 0.2885 0.2963 0.112 Uiso 1 1 calc R . .
H23B H 0.4777 0.3172 0.3363 0.112 Uiso 1 1 calc R . .
H23C H 0.4594 0.3985 0.2908 0.112 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
Al1 O2 1.693(2) . ?
Al1 O1 1.858(2) . ?
Al1 O1 1.865(2) 7_566 ?
Al1 O3 1.927(4) . ?
Al1 Al1 2.858(2) 7_566 ?
O1 C3 1.422(4) . ?
O1 Al1 1.865(2) 7_566 ?
O2 C14 1.364(4) . ?
O3 H3 0.8200 . ?
C1 C13 1.513(5) . ?
C1 C2 1.525(5) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.374(5) . ?
C2 C3 1.391(4) . ?
C3 C4 1.412(5) . ?
C4 C5 1.380(5) . ?
C4 C8 1.545(5) . ?
C5 C6 1.391(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(5) . ?
C6 C12 1.502(6) . ?
C7 H7 0.9300 . ?
C8 C11 1.512(6) . ?
C8 C10 1.528(6) . ?
C8 C9 1.529(6) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.385(5) . ?
C13 C18 1.394(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.385(5) . ?
C15 C19 1.548(5) . ?
C16 C17 1.384(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(5) . ?
C17 C23 1.511(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.530(7) . ?
C19 C20 1.537(6) . ?
C19 C22 1.547(5) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
O2 Al1 O1 111.51(12) . . ?
O2 Al1 O1 120.56(12) . 7_566 ?
O1 Al1 O1 79.72(11) . 7_566 ?
O2 Al1 O3 107.61(16) . . ?
O1 Al1 O3 123.14(16) . . ?
O1 Al1 O3 112.99(18) 7_566 . ?
O2 Al1 Al1 124.77(10) . 7_566 ?
O1 Al1 Al1 39.95(7) . 7_566 ?
O1 Al1 Al1 39.77(7) 7_566 7_566 ?
O3 Al1 Al1 127.61(14) . 7_566 ?
C3 O1 Al1 123.0(2) . . ?
C3 O1 Al1 126.0(2) . 7_566 ?
Al1 O1 Al1 100.28(11) . 7_566 ?
C14 O2 Al1 156.7(2) . . ?
Al1 O3 H3 109.5 . . ?
C13 C1 C2 112.9(3) . . ?
C13 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
C13 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 119.0(3) . . ?
C7 C2 C1 116.9(3) . . ?
C3 C2 C1 124.1(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 O1 117.7(3) . . ?
C4 C3 O1 120.5(3) . . ?
C5 C4 C3 115.9(3) . . ?
C5 C4 C8 119.9(3) . . ?
C3 C4 C8 124.2(3) . . ?
C4 C5 C6 124.0(4) . . ?
C4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
C7 C6 C5 117.3(4) . . ?
C7 C6 C12 122.3(4) . . ?
C5 C6 C12 120.3(4) . . ?
C2 C7 C6 122.0(3) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C11 C8 C10 106.4(4) . . ?
C11 C8 C9 110.1(4) . . ?
C10 C8 C9 106.4(4) . . ?
C11 C8 C4 112.1(3) . . ?
C10 C8 C4 111.7(3) . . ?
C9 C8 C4 110.0(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 119.7(3) . . ?
C14 C13 C1 119.8(3) . . ?
C18 C13 C1 120.5(3) . . ?
O2 C14 C13 118.4(3) . . ?
O2 C14 C15 121.1(3) . . ?
C13 C14 C15 120.6(3) . . ?
C16 C15 C14 116.9(4) . . ?
C16 C15 C19 121.1(3) . . ?
C14 C15 C19 121.9(3) . . ?
C17 C16 C15 123.6(4) . . ?
C17 C16 H16 118.2 . . ?
C15 C16 H16 118.2 . . ?
C18 C17 C16 118.0(4) . . ?
C18 C17 C23 121.4(4) . . ?
C16 C17 C23 120.7(4) . . ?
C17 C18 C13 121.3(4) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C21 C19 C20 110.6(4) . . ?
C21 C19 C22 106.3(4) . . ?
C20 C19 C22 107.8(4) . . ?
C21 C19 C15 110.5(4) . . ?
C20 C19 C15 109.7(3) . . ?
C22 C19 C15 111.9(4) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Al1 O1 C3 -27.2(3) . . . . ?
O1 Al1 O1 C3 -146.1(3) 7_566 . . . ?
O3 Al1 O1 C3 103.1(3) . . . . ?
Al1 Al1 O1 C3 -146.1(3) 7_566 . . . ?
O2 Al1 O1 Al1 118.95(13) . . . 7_566 ?
O1 Al1 O1 Al1 0.0 7_566 . . 7_566 ?
O3 Al1 O1 Al1 -110.8(2) . . . 7_566 ?
O1 Al1 O2 C14 -30.1(7) . . . . ?
O1 Al1 O2 C14 60.4(6) 7_566 . . . ?
O3 Al1 O2 C14 -168.0(6) . . . . ?
Al1 Al1 O2 C14 13.0(7) 7_566 . . . ?
C13 C1 C2 C7 70.1(4) . . . . ?
C13 C1 C2 C3 -108.6(4) . . . . ?
C7 C2 C3 C4 -0.5(5) . . . . ?
C1 C2 C3 C4 178.1(3) . . . . ?
C7 C2 C3 O1 -179.8(3) . . . . ?
C1 C2 C3 O1 -1.1(5) . . . . ?
Al1 O1 C3 C2 64.4(4) . . . . ?
Al1 O1 C3 C2 -72.9(4) 7_566 . . . ?
Al1 O1 C3 C4 -114.8(3) . . . . ?
Al1 O1 C3 C4 107.9(3) 7_566 . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
O1 C3 C4 C5 180.0(3) . . . . ?
C2 C3 C4 C8 -179.7(3) . . . . ?
O1 C3 C4 C8 -0.5(5) . . . . ?
C3 C4 C5 C6 0.5(6) . . . . ?
C8 C4 C5 C6 -179.1(4) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C4 C5 C6 C12 -179.4(4) . . . . ?
C3 C2 C7 C6 -0.9(6) . . . . ?
C1 C2 C7 C6 -179.7(3) . . . . ?
C5 C6 C7 C2 2.1(6) . . . . ?
C12 C6 C7 C2 179.6(4) . . . . ?
C5 C4 C8 C11 -124.7(4) . . . . ?
C3 C4 C8 C11 55.7(5) . . . . ?
C5 C4 C8 C10 -5.5(5) . . . . ?
C3 C4 C8 C10 175.0(4) . . . . ?
C5 C4 C8 C9 112.4(5) . . . . ?
C3 C4 C8 C9 -67.1(5) . . . . ?
C2 C1 C13 C14 78.2(4) . . . . ?
C2 C1 C13 C18 -101.2(4) . . . . ?
Al1 O2 C14 C13 3.5(8) . . . . ?
Al1 O2 C14 C15 -177.4(5) . . . . ?
C18 C13 C14 O2 179.7(3) . . . . ?
C1 C13 C14 O2 0.3(5) . . . . ?
C18 C13 C14 C15 0.6(6) . . . . ?
C1 C13 C14 C15 -178.8(3) . . . . ?
O2 C14 C15 C16 -179.4(3) . . . . ?
C13 C14 C15 C16 -0.3(6) . . . . ?
O2 C14 C15 C19 2.7(6) . . . . ?
C13 C14 C15 C19 -178.3(4) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C19 C15 C16 C17 177.5(4) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C15 C16 C17 C23 -178.5(4) . . . . ?
C16 C17 C18 C13 -0.6(6) . . . . ?
C23 C17 C18 C13 178.8(4) . . . . ?
C14 C13 C18 C17 -0.1(6) . . . . ?
C1 C13 C18 C17 179.3(4) . . . . ?
C16 C15 C19 C21 -119.6(4) . . . . ?
C14 C15 C19 C21 58.2(5) . . . . ?
C16 C15 C19 C20 118.2(4) . . . . ?
C14 C15 C19 C20 -64.0(5) . . . . ?
C16 C15 C19 C22 -1.4(6) . . . . ?
C14 C15 C19 C22 176.4(4) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.000 0.150 0.250 324.7 0.3
2 1.000 -0.151 0.750 324.7 0.4
3 0.500 0.349 0.750 324.7 0.4
4 0.500 0.650 0.250 324.7 0.3
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.566
_refine_diff_density_rms         0.062
