# Electronic Supplementary Material (ESI) for Energy & Environmental Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_YC001b_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc29wl93
_database_code_depnum_ccdc_archive 'CCDC 2141675'
loop_
_audit_author_name
_audit_author_address
'Mark Bowden'
;Pacific Northwest National Laboratory
United States of America
;
_audit_update_record             
;
2022-01-12 deposited with the CCDC.	2022-04-22 downloaded from the CCDC.
;
_audit_creation_date             2021-11-24
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.11.18 svn.ra9532c28 for OlexSys, GUI svn.r6429)
;
_chemical_formula_moiety         '3(C F3 O3 S), Al H12 O6, 3(H2 O)'
_chemical_formula_sum            'C3 H18 Al F9 O18 S3'
_chemical_formula_weight         636.331
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Al 0.06440 0.05171 6.42020 1.90020 1.59360 1.96460 3.03870 0.74260 31.54720
85.08860 1.11510 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   6.4503(2)
_cell_length_b                   15.4150(5)
_cell_length_c                   22.9040(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2277.38(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9841
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      33.13
_cell_measurement_theta_min      2.64
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6216
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1163 before and 0.0641 after correction.
The Ratio of minimum to maximum transmission is 0.8327.
The λ/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_F_000             1291.165
_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.013
_exptl_crystal_size_min          0.0
_diffrn_reflns_av_R_equivalents  0.0728
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.9966
_diffrn_reflns_Laue_measured_fraction_max 0.9977
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            49346
_diffrn_reflns_point_group_measured_fraction_full 0.9951
_diffrn_reflns_point_group_measured_fraction_max 0.9968
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         33.15
_diffrn_reflns_theta_min         2.22
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9966
_diffrn_measured_fraction_theta_max 0.9977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.996
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              23
_reflns_limit_k_min              -23
_reflns_limit_l_max              35
_reflns_limit_l_min              -35
_reflns_number_gt                7513
_reflns_number_total             8641
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.8825
_refine_diff_density_min         -1.5070
_refine_diff_density_rms         0.4355
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_d_res_high            0.6498
_refine_ls_d_res_low             9.1928
_refine_ls_goodness_of_fit_ref   1.0159
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     332
_refine_ls_number_reflns         8641
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.0153
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1036P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1422
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 Al04-H00a \\sim Al04-H00b
 with sigma of 0.02
 Al04-H00c \\sim Al04-H00d
 with sigma of 0.02
 Al04-H00e \\sim Al04-H00f
 with sigma of 0.02
 Al04-H00g \\sim Al04-H00h
 with sigma of 0.02
 Al04-H00k \\sim Al04-H00l
 with sigma of 0.02
3.a Free rotating group:
 O007(H00a,H00b), O00B(H00c,H00d), O00F(H00e,H00f), O00G(H00g,H00h), O00U(H00k,
 H00l), O00C(H00m,H00n), O00D(H00o,H00p), O00E(H00q,H00r)
3.b Rotating group:
 O00P(H00i,H00j)
;
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_refinement_flags_posn
S001 S 0.15075(7) 0.37909(3) 0.543312(19) 0.01419(10) Uani 1.000000 .
S002 S 0.76319(9) 0.43711(4) 0.22175(2) 0.01819(11) Uani 1.000000 .
S003 S 0.22102(8) 0.12504(3) 0.12211(2) 0.01618(10) Uani 1.000000 .
Al04 Al 0.22838(9) 0.25609(4) 0.33034(2) 0.01152(11) Uani 1.000000 D
F005 F 0.2195(4) 0.48788(14) 0.45913(8) 0.0410(4) Uani 1.000000 .
O006 O 0.2207(2) 0.37420(12) 0.60334(6) 0.0174(3) Uani 1.000000 .
O007 O -0.0266(2) 0.26068(11) 0.36961(7) 0.0157(3) Uani 1.000000 .
F008 F 0.4720(3) 0.47414(14) 0.51990(9) 0.0368(4) Uani 1.000000 .
O009 O 0.3116(3) 0.17345(13) 0.16992(7) 0.0234(3) Uani 1.000000 .
O00A O 0.7015(3) 0.38819(12) 0.27265(8) 0.0264(4) Uani 1.000000 .
O00B O 0.0955(2) 0.21488(11) 0.26301(7) 0.0159(3) Uani 1.000000 .
O00C O 0.3057(3) 0.52514(12) 0.32948(8) 0.0210(3) Uani 1.000000 .
O00D O 0.7463(2) 0.11954(11) 0.27146(7) 0.0178(3) Uani 1.000000 .
O00E O -0.2645(2) 0.37623(11) 0.42038(6) 0.0158(3) Uani 1.000000 .
O00F O 0.3623(2) 0.29944(11) 0.39789(6) 0.0147(3) Uani 1.000000 .
O00G O 0.4859(2) 0.24767(11) 0.29334(6) 0.0155(3) Uani 1.000000 .
O00H O 0.2327(3) 0.31084(12) 0.50666(7) 0.0219(3) Uani 1.000000 .
O00I O -0.0005(3) 0.12089(16) 0.12167(12) 0.0374(5) Uani 1.000000 .
O00J O 0.3237(3) 0.04249(12) 0.11209(9) 0.0269(4) Uani 1.000000 .
F00K F 0.2017(3) 0.54667(11) 0.54462(9) 0.0384(4) Uani 1.000000 .
F00L F 0.7282(4) 0.41342(19) 0.11035(8) 0.0546(6) Uani 1.000000 .
F00M F 0.2212(5) 0.14900(19) 0.00995(8) 0.0632(8) Uani 1.000000 .
F00N F 0.2131(6) 0.26624(15) 0.06088(11) 0.0705(9) Uani 1.000000 .
O00O O -0.0712(2) 0.39309(12) 0.53724(7) 0.0191(3) Uani 1.000000 .
O00P O 0.2461(2) 0.14083(10) 0.35806(6) 0.0149(3) Uani 1.000000 .
O00Q O 0.9864(3) 0.44224(14) 0.21466(8) 0.0262(4) Uani 1.000000 .
O00R O 0.6566(3) 0.51848(13) 0.21519(9) 0.0284(4) Uani 1.000000 .
F00S F 0.4702(3) 0.36530(18) 0.16177(11) 0.0534(6) Uani 1.000000 .
C00T C 0.2680(4) 0.47853(17) 0.51527(11) 0.0241(4) Uani 1.000000 .
O00U O 0.1971(2) 0.36896(11) 0.30275(7) 0.0174(3) Uani 1.000000 .
F00V F 0.4956(5) 0.1930(2) 0.05410(11) 0.0737(9) Uani 1.000000 .
F00W F 0.7556(5) 0.29478(16) 0.16131(12) 0.0624(7) Uani 1.000000 .
C00X C 0.6753(5) 0.3728(2) 0.15975(13) 0.0363(6) Uani 1.000000 .
C00Y C 0.2910(6) 0.1881(2) 0.05760(12) 0.0398(7) Uani 1.000000 .
H00a H -0.086(4) 0.3076(9) 0.3826(15) 0.0236(4) Uiso 1.000000 DG
H00b H -0.106(4) 0.2187(10) 0.3817(15) 0.0236(4) Uiso 1.000000 DG
H00c H 0.159(4) 0.204(2) 0.2303(7) 0.0238(4) Uiso 1.000000 DG
H00d H -0.008(4) 0.1786(17) 0.2639(11) 0.0238(4) Uiso 1.000000 DG
H00e H 0.310(4) 0.298(2) 0.4329(4) 0.0220(4) Uiso 1.000000 DG
H00f H 0.486(2) 0.321(2) 0.4027(10) 0.0220(4) Uiso 1.000000 DG
H00g H 0.564(4) 0.2910(10) 0.2826(15) 0.0232(4) Uiso 1.000000 DG
H00h H 0.561(4) 0.2019(9) 0.2867(15) 0.0232(4) Uiso 1.000000 DG
H00i H 0.302(4) 0.1082(3) 0.3314(4) 0.0224(4) Uiso 1.000000 GR
H00j H 0.332(3) 0.1387(3) 0.3872(7) 0.0224(4) Uiso 1.000000 GR
H00k H 0.237(5) 0.4177(8) 0.3183(11) 0.0261(4) Uiso 1.000000 DG
H00l H 0.122(5) 0.3844(15) 0.2729(9) 0.0261(4) Uiso 1.000000 DG
H00m H 0.416(3) 0.531(3) 0.3510(12) 0.0316(5) Uiso 1.000000 G
H00n H 0.205(3) 0.545(3) 0.3509(12) 0.0316(5) Uiso 1.000000 G
H00o H 0.718(6) 0.0851(16) 0.3005(8) 0.0267(4) Uiso 1.000000 G
H00p H 0.721(6) 0.0887(17) 0.2404(7) 0.0267(4) Uiso 1.000000 G
H00q H -0.157(2) 0.377(3) 0.3973(9) 0.0237(4) Uiso 1.000000 G
H00r H -0.212(4) 0.370(3) 0.4552(5) 0.0237(4) Uiso 1.000000 G


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
S001 O006 1.4489(15) . ?
S001 O00H 1.4461(17) . ?
S001 O00O 1.4546(16) . ?
S001 C00T 1.826(3) . ?
S002 O00A 1.4443(19) . ?
S002 O00Q 1.4512(19) . ?
S002 O00R 1.438(2) . ?
S002 C00X 1.822(3) . ?
S003 O009 1.4482(18) . ?
S003 O00I 1.430(2) . ?
S003 O00J 1.4528(19) . ?
S003 C00Y 1.825(3) . ?
Al04 O007 1.8760(15) . ?
Al04 O00B 1.8752(16) . ?
Al04 O00F 1.8936(15) . ?
Al04 O00G 1.8691(15) . ?
Al04 O00P 1.8903(16) . ?
Al04 O00U 1.8621(17) . ?
F005 C00T 1.331(3) . ?
F008 C00T 1.322(3) . ?
F00K C00T 1.318(3) . ?
F00L C00X 1.337(4) . ?
F00M C00Y 1.326(4) . ?
F00N C00Y 1.308(5) . ?
F00S C00X 1.329(4) . ?
F00V C00Y 1.324(5) . ?
F00W C00X 1.310(4) . ?

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
O00H S001 O006 113.52(10) . . ?
O00O S001 O006 113.88(9) . . ?
O00O S001 O00H 114.35(11) . . ?
C00T S001 O006 104.39(11) . . ?
C00T S001 O00H 104.78(11) . . ?
C00T S001 O00O 104.45(11) . . ?
O00Q S002 O00A 113.09(11) . . ?
O00R S002 O00A 114.07(12) . . ?
O00R S002 O00Q 114.54(12) . . ?
C00X S002 O00A 105.02(14) . . ?
C00X S002 O00Q 104.55(14) . . ?
C00X S002 O00R 104.12(14) . . ?
O00I S003 O009 115.56(13) . . ?
O00J S003 O009 112.75(11) . . ?
O00J S003 O00I 114.53(13) . . ?
C00Y S003 O009 103.76(13) . . ?
C00Y S003 O00I 105.38(17) . . ?
C00Y S003 O00J 103.04(15) . . ?
O00B Al04 O007 90.36(7) . . ?
O00F Al04 O007 89.70(7) . . ?
O00F Al04 O00B 179.13(8) . . ?
O00G Al04 O007 177.55(8) . . ?
O00G Al04 O00B 90.56(7) . . ?
O00G Al04 O00F 89.41(7) . . ?
O00P Al04 O007 85.84(7) . . ?
O00P Al04 O00B 89.17(7) . . ?
O00P Al04 O00F 91.70(7) . . ?
O00P Al04 O00G 91.90(7) . . ?
O00U Al04 O007 91.86(8) . . ?
O00U Al04 O00B 89.31(8) . . ?
O00U Al04 O00F 89.83(7) . . ?
O00U Al04 O00G 90.42(8) . . ?
O00U Al04 O00P 177.23(8) . . ?
F005 C00T S001 109.47(19) . . ?
F008 C00T S001 109.94(19) . . ?
F008 C00T F005 108.5(2) . . ?
F00K C00T S001 110.79(17) . . ?
F00K C00T F005 109.3(2) . . ?
F00K C00T F008 108.9(2) . . ?
F00L C00X S002 109.0(2) . . ?
F00S C00X S002 109.3(2) . . ?
F00S C00X F00L 108.9(3) . . ?
F00W C00X S002 110.8(2) . . ?
F00W C00X F00L 110.6(3) . . ?
F00W C00X F00S 108.2(3) . . ?
F00M C00Y S003 109.9(2) . . ?
F00N C00Y S003 110.4(3) . . ?
F00N C00Y F00M 109.6(3) . . ?
F00V C00Y S003 109.0(2) . . ?
F00V C00Y F00M 108.4(3) . . ?
F00V C00Y F00N 109.5(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_id
Al04 H00a 1 1
Al04 H00b 1 1
Al04 H00c 1 2
Al04 H00d 1 2
Al04 H00e 1 3
Al04 H00f 1 3
Al04 H00g 1 4
Al04 H00h 1 4
Al04 H00k 1 5
Al04 H00l 1 5

loop_
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
_restr_equal_distance_class_average
_restr_equal_distance_class_esd
_restr_equal_distance_class_diff_max
1 0.0200 2.5037 0.0193 0.0193
2 0.0200 2.4668 0.0044 0.0044
3 0.0200 2.5203 0.0298 0.0298
4 0.0200 2.4964 0.0150 0.0150
5 0.0200 2.4892 0.0171 0.0171

