# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_DW_B1_0553
_database_code_depnum_ccdc_archive 'CCDC 2360443'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2024-06-04 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2019/2

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Darren Ould'
_cambridge_user_crsid            dmo33
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             EXP306
_cambridge_data_id               DW_B1_0553
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 Al F24 Li O6'
_chemical_formula_sum            'C16 H14 Al F24 Li O6'
_chemical_formula_weight         792.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1045(6)
_cell_length_b                   10.3479(6)
_cell_length_c                   15.5279(9)
_cell_angle_alpha                78.701(3)
_cell_angle_beta                 73.361(3)
_cell_angle_gamma                79.766(3)
_cell_volume                     1512.65(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5934
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      67.95

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    2.307
_shelx_estimated_absorpt_T_min   0.709
_shelx_estimated_absorpt_T_max   0.709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6440
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22760
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_max         68.368
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5486
_reflns_number_gt                4090
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0553_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.13      83    103     80.6     1.41    117.90   26.07  0.0189  0.0410
 3.13 - 2.19     193    198     97.5     1.88     41.37   23.89  0.0200  0.0393
 2.19 - 1.76     275    280     98.2     1.94     26.77   22.20  0.0198  0.0348
 1.76 - 1.54     275    289     95.2     3.06     13.49   22.54  0.0396  0.0330
 1.54 - 1.40     282    282    100.0     5.69      8.12   25.69  0.0505  0.0269
 1.40 - 1.30     274    274    100.0     6.39      6.37   24.47  0.0478  0.0278
 1.30 - 1.23     276    276    100.0     5.79      5.89   22.29  0.0589  0.0322
 1.23 - 1.17     278    279     99.6     5.77      4.32   18.16  0.0658  0.0372
 1.17 - 1.12     262    262    100.0     5.81      3.51   16.82  0.0756  0.0421
 1.12 - 1.08     284    284    100.0     5.52      2.65   13.82  0.0882  0.0511
 1.08 - 1.04     297    297    100.0     5.10      1.51    9.30  0.1569  0.0845
 1.04 - 1.01     238    238    100.0     4.94      1.37    9.38  0.1383  0.0814
 1.01 - 0.98     302    303     99.7     3.95      1.13    7.75  0.1303  0.0974
 0.98 - 0.95     337    338     99.7     3.96      0.79    6.28  0.1656  0.1240
 0.95 - 0.93     227    227    100.0     3.71      0.74    6.11  0.1728  0.1314
 0.93 - 0.91     276    276    100.0     3.54      0.58    4.85  0.2025  0.1593
 0.91 - 0.89     301    303     99.3     3.40      0.52    4.76  0.2066  0.1758
 0.89 - 0.87     298    298    100.0     3.36      0.45    4.74  0.2113  0.1841
 0.87 - 0.85     357    359     99.4     3.04      0.43    4.59  0.2057  0.1868
 0.85 - 0.84     174    174    100.0     2.91      0.40    4.52  0.2152  0.1970
 0.84 - 0.83     198    216     91.7     2.27      0.36    3.58  0.2189  0.2547
#-------------------------------------------------------------------------------
 0.93 - 0.83    1604   1626     98.6     3.13      0.46    4.56  0.2080  0.1855
  Inf - 0.83    5487   5556     98.8     4.10      7.23   12.89  0.0575  0.0421
#===============================================================================
;

_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1395P)²+0.9813P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5486
_refine_ls_number_parameters     435
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2494
_refine_ls_wR_factor_gt          0.2282
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.174
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.082

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
Al1 Al 0.30984(10) 0.65600(8) 0.75080(7) 0.0453(3) Uani 1 1 d . . . . .
Li1 Li 0.0488(6) 0.8075(6) 0.7782(5) 0.0586(14) Uani 1 1 d . . . . .
F1 F 0.0746(5) 0.4403(4) 0.7421(3) 0.1394(16) Uani 1 1 d . U . . .
F2 F -0.0789(3) 0.5939(4) 0.7058(3) 0.1197(12) Uani 1 1 d . U . . .
F3 F 0.0268(4) 0.4573(4) 0.6150(3) 0.1291(14) Uani 1 1 d . U . . .
F4 F 0.2367(5) 0.7821(5) 0.5162(3) 0.1290(14) Uani 1 1 d . U . . .
F5 F 0.0185(4) 0.8032(4) 0.5789(3) 0.1212(13) Uani 1 1 d . U . . .
F6 F 0.1081(5) 0.6617(5) 0.4887(3) 0.1297(14) Uani 1 1 d . U . . .
F7 F 0.1058(5) 0.7617(6) 1.0701(2) 0.1536(19) Uani 1 1 d . U . . .
F8 F 0.0601(7) 0.6311(6) 0.9946(4) 0.181(2) Uani 1 1 d . U . . .
F9 F -0.0051(3) 0.8362(5) 0.9700(3) 0.1310(15) Uani 1 1 d . U . . .
F10 F 0.4070(4) 0.8967(5) 0.8481(3) 0.1325(15) Uani 1 1 d . U . . .
F11 F 0.3088(5) 0.9054(5) 0.9875(3) 0.1359(15) Uani 1 1 d . U . . .
F12 F 0.2028(5) 0.9954(3) 0.8873(3) 0.1285(14) Uani 1 1 d . U . . .
F13 F 0.4903(5) 0.9789(3) 0.6525(3) 0.1297(14) Uani 1 1 d . U . . .
F14 F 0.6747(4) 0.8524(4) 0.6607(3) 0.1185(12) Uani 1 1 d . U . . .
F15 F 0.6477(4) 0.9559(4) 0.5330(3) 0.1192(12) Uani 1 1 d . U . . .
F16 F 0.5605(5) 0.5830(4) 0.5383(3) 0.1390(16) Uani 1 1 d . U . . .
F17 F 0.6800(6) 0.7354(5) 0.4620(3) 0.160(2) Uani 1 1 d . U . . .
F18 F 0.7247(4) 0.6237(4) 0.5835(3) 0.1372(15) Uani 1 1 d . U . . .
F19 F 0.5659(6) 0.5179(6) 0.8701(4) 0.173(2) Uani 1 1 d . U . . .
F20 F 0.6731(4) 0.3258(6) 0.8380(3) 0.1531(19) Uani 1 1 d . U . . .
F21 F 0.4816(6) 0.3463(7) 0.9354(3) 0.179(2) Uani 1 1 d . U . . .
F22 F 0.5698(7) 0.2070(5) 0.7412(6) 0.220(3) Uani 1 1 d . U . . .
F23 F 0.3954(8) 0.3079(8) 0.6991(6) 0.255(4) Uani 1 1 d . U . . .
F24 F 0.3644(8) 0.2285(5) 0.8375(8) 0.250(4) Uani 1 1 d . U . . .
O1 O 0.1744(3) 0.6793(2) 0.69742(18) 0.0545(6) Uani 1 1 d . . . . .
O2 O 0.2114(2) 0.7529(2) 0.83316(16) 0.0528(6) Uani 1 1 d . . . . .
O3 O 0.4599(3) 0.7102(3) 0.6834(2) 0.0685(7) Uani 1 1 d . . . . .
O4 O 0.3536(3) 0.4977(2) 0.8023(2) 0.0694(8) Uani 1 1 d . . . . .
O11 O -0.1509(3) 0.8234(3) 0.8191(2) 0.0774(8) Uani 1 1 d . . . . .
O12 O 0.0192(3) 0.9955(3) 0.7359(2) 0.0748(8) Uani 1 1 d . . . . .
C1 C 0.1583(4) 0.6140(4) 0.6318(3) 0.0630(10) Uani 1 1 d . . . . .
H1A H 0.247627 0.556735 0.609123 0.076 Uiso 1 1 calc R U . . .
C2 C 0.0446(6) 0.5263(5) 0.6729(4) 0.0879(15) Uani 1 1 d . . . . .
C3 C 0.1293(6) 0.7151(5) 0.5540(4) 0.0841(14) Uani 1 1 d . . . . .
C4 C 0.2318(4) 0.7620(4) 0.9163(3) 0.0623(9) Uani 1 1 d . . . . .
H4A H 0.303598 0.687101 0.930313 0.075 Uiso 1 1 calc R U . . .
C5 C 0.0989(7) 0.7463(8) 0.9892(4) 0.1003(18) Uani 1 1 d . . . . .
C6 C 0.2871(6) 0.8913(6) 0.9101(4) 0.0848(14) Uani 1 1 d . . . . .
C7 C 0.5188(4) 0.7774(4) 0.6002(3) 0.0619(9) Uani 1 1 d . . . . .
H7A H 0.444571 0.815040 0.567966 0.074 Uiso 1 1 calc R U . . .
C8 C 0.5859(5) 0.8889(5) 0.6116(4) 0.0792(12) Uani 1 1 d . . . . .
C9 C 0.6238(7) 0.6788(6) 0.5458(4) 0.0907(16) Uani 1 1 d . . . . .
C10 C 0.4781(5) 0.4157(4) 0.7830(3) 0.0661(10) Uani 1 1 d . . . . .
H10A H 0.540461 0.461207 0.727347 0.079 Uiso 1 1 calc R U . . .
C11 C 0.5468(6) 0.3972(7) 0.8585(5) 0.1022(18) Uani 1 1 d . . . . .
C12 C 0.4550(10) 0.2896(7) 0.7610(8) 0.148(4) Uani 1 1 d . . . . .
C13 C -0.2372(7) 0.7370(8) 0.8845(5) 0.121(2) Uani 1 1 d . . . . .
H13A H -0.319379 0.732974 0.863991 0.181 Uiso 1 1 calc R U . . .
H13B H -0.266747 0.770241 0.942833 0.181 Uiso 1 1 calc R U . . .
H13C H -0.185235 0.647817 0.891758 0.181 Uiso 1 1 calc R U . . .
C14 C -0.2082(5) 0.9589(5) 0.8130(4) 0.0834(14) Uani 1 1 d . . . . .
H14A H -0.214181 0.992047 0.869818 0.100 Uiso 1 1 calc R U . . .
H14B H -0.303562 0.968758 0.805181 0.100 Uiso 1 1 calc R U . . .
C15 C -0.1223(5) 1.0354(5) 0.7371(5) 0.0959(17) Uani 1 1 d . . . . .
H15A H -0.138357 1.021745 0.679689 0.115 Uiso 1 1 calc R U . . .
H15B H -0.146915 1.131138 0.742048 0.115 Uiso 1 1 calc R U . . .
C16 C 0.1136(7) 1.0789(6) 0.6732(6) 0.121(2) Uani 1 1 d . . . . .
H16A H 0.078620 1.172075 0.679455 0.182 Uiso 1 1 calc R U . . .
H16B H 0.121928 1.065446 0.610985 0.182 Uiso 1 1 calc R U . . .
H16C H 0.205220 1.056427 0.685914 0.182 Uiso 1 1 calc R U . . .


_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 O3 1.695(3) . ?
Al1 O4 1.717(3) . ?
Al1 O2 1.747(2) . ?
Al1 O1 1.753(2) . ?
Al1 Li1 2.783(6) . ?
Li1 O11 1.921(7) . ?
Li1 O12 1.927(6) . ?
Li1 O2 2.008(7) . ?
Li1 O1 2.021(6) . ?
F1 C2 1.324(7) . ?
F2 C2 1.332(6) . ?
F3 C2 1.319(6) . ?
F4 C3 1.322(7) . ?
F5 C3 1.327(6) . ?
F6 C3 1.329(6) . ?
F7 C5 1.321(7) . ?
F8 C5 1.299(8) . ?
F9 C5 1.335(8) . ?
F10 C6 1.316(6) . ?
F11 C6 1.321(6) . ?
F12 C6 1.307(7) . ?
F13 C8 1.328(6) . ?
F14 C8 1.299(6) . ?
F15 C8 1.322(6) . ?
F16 C9 1.311(6) . ?
F17 C9 1.324(7) . ?
F18 C9 1.308(8) . ?
F19 C11 1.349(8) . ?
F20 C11 1.341(7) . ?
F21 C11 1.250(8) . ?
F22 C12 1.310(8) . ?
F23 C12 1.243(10) . ?
F24 C12 1.392(14) . ?
O1 C1 1.387(4) . ?
O2 C4 1.387(5) . ?
O3 C7 1.365(5) . ?
O4 C10 1.377(5) . ?
O11 C14 1.415(6) . ?
O11 C13 1.416(7) . ?
O12 C15 1.412(6) . ?
O12 C16 1.426(7) . ?
C1 C3 1.496(7) . ?
C1 C2 1.508(7) . ?
C1 H1A 1.0000 . ?
C4 C5 1.498(7) . ?
C4 C6 1.515(7) . ?
C4 H4A 1.0000 . ?
C7 C8 1.500(6) . ?
C7 C9 1.523(7) . ?
C7 H7A 1.0000 . ?
C10 C12 1.484(8) . ?
C10 C11 1.492(8) . ?
C10 H10A 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.436(8) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O3 Al1 O4 106.85(14) . . ?
O3 Al1 O2 116.58(15) . . ?
O4 Al1 O2 109.68(14) . . ?
O3 Al1 O1 114.56(15) . . ?
O4 Al1 O1 116.87(14) . . ?
O2 Al1 O1 92.08(11) . . ?
O3 Al1 Li1 125.03(17) . . ?
O4 Al1 Li1 128.00(17) . . ?
O2 Al1 Li1 45.91(16) . . ?
O1 Al1 Li1 46.36(16) . . ?
O11 Li1 O12 84.6(3) . . ?
O11 Li1 O2 137.7(4) . . ?
O12 Li1 O2 113.4(3) . . ?
O11 Li1 O1 126.6(4) . . ?
O12 Li1 O1 122.0(4) . . ?
O2 Li1 O1 77.4(2) . . ?
O11 Li1 Al1 151.4(3) . . ?
O12 Li1 Al1 123.8(3) . . ?
O2 Li1 Al1 38.67(12) . . ?
O1 Li1 Al1 38.88(12) . . ?
C1 O1 Al1 129.9(2) . . ?
C1 O1 Li1 134.7(3) . . ?
Al1 O1 Li1 94.8(2) . . ?
C4 O2 Al1 129.6(2) . . ?
C4 O2 Li1 133.7(3) . . ?
Al1 O2 Li1 95.4(2) . . ?
C7 O3 Al1 143.9(3) . . ?
C10 O4 Al1 128.9(3) . . ?
C14 O11 C13 114.2(5) . . ?
C14 O11 Li1 110.3(3) . . ?
C13 O11 Li1 129.4(4) . . ?
C15 O12 C16 114.9(4) . . ?
C15 O12 Li1 109.9(3) . . ?
C16 O12 Li1 129.2(4) . . ?
O1 C1 C3 108.8(3) . . ?
O1 C1 C2 110.0(4) . . ?
C3 C1 C2 112.4(4) . . ?
O1 C1 H1A 108.5 . . ?
C3 C1 H1A 108.5 . . ?
C2 C1 H1A 108.5 . . ?
F3 C2 F1 107.4(5) . . ?
F3 C2 F2 106.4(4) . . ?
F1 C2 F2 106.4(6) . . ?
F3 C2 C1 113.4(5) . . ?
F1 C2 C1 109.9(4) . . ?
F2 C2 C1 113.0(4) . . ?
F4 C3 F5 107.1(5) . . ?
F4 C3 F6 106.7(5) . . ?
F5 C3 F6 106.5(4) . . ?
F4 C3 C1 109.9(4) . . ?
F5 C3 C1 113.1(5) . . ?
F6 C3 C1 113.2(4) . . ?
O2 C4 C5 109.4(4) . . ?
O2 C4 C6 109.8(4) . . ?
C5 C4 C6 113.2(4) . . ?
O2 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C6 C4 H4A 108.1 . . ?
F8 C5 F7 109.3(6) . . ?
F8 C5 F9 105.8(6) . . ?
F7 C5 F9 105.9(6) . . ?
F8 C5 C4 110.6(5) . . ?
F7 C5 C4 113.8(5) . . ?
F9 C5 C4 111.1(5) . . ?
F12 C6 F10 107.0(5) . . ?
F12 C6 F11 107.1(4) . . ?
F10 C6 F11 107.0(5) . . ?
F12 C6 C4 112.5(4) . . ?
F10 C6 C4 110.4(4) . . ?
F11 C6 C4 112.5(5) . . ?
O3 C7 C8 109.8(4) . . ?
O3 C7 C9 108.0(4) . . ?
C8 C7 C9 111.9(4) . . ?
O3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C9 C7 H7A 109.0 . . ?
F14 C8 F15 108.6(5) . . ?
F14 C8 F13 106.0(5) . . ?
F15 C8 F13 104.3(4) . . ?
F14 C8 C7 114.2(4) . . ?
F15 C8 C7 112.6(4) . . ?
F13 C8 C7 110.5(4) . . ?
F18 C9 F16 107.4(6) . . ?
F18 C9 F17 108.2(6) . . ?
F16 C9 F17 106.8(5) . . ?
F18 C9 C7 113.2(4) . . ?
F16 C9 C7 109.5(5) . . ?
F17 C9 C7 111.6(5) . . ?
O4 C10 C12 109.8(5) . . ?
O4 C10 C11 110.4(4) . . ?
C12 C10 C11 113.9(5) . . ?
O4 C10 H10A 107.5 . . ?
C12 C10 H10A 107.5 . . ?
C11 C10 H10A 107.5 . . ?
F21 C11 F20 107.6(6) . . ?
F21 C11 F19 104.7(7) . . ?
F20 C11 F19 107.1(6) . . ?
F21 C11 C10 117.1(6) . . ?
F20 C11 C10 111.3(6) . . ?
F19 C11 C10 108.3(5) . . ?
F23 C12 F22 109.8(8) . . ?
F23 C12 F24 105.5(9) . . ?
F22 C12 F24 108.0(8) . . ?
F23 C12 C10 112.6(7) . . ?
F22 C12 C10 113.0(7) . . ?
F24 C12 C10 107.5(8) . . ?
O11 C13 H13A 109.5 . . ?
O11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O11 C14 C15 109.8(4) . . ?
O11 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
O11 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
O12 C15 C14 109.6(4) . . ?
O12 C15 H15A 109.8 . . ?
C14 C15 H15A 109.8 . . ?
O12 C15 H15B 109.8 . . ?
C14 C15 H15B 109.8 . . ?
H15A C15 H15B 108.2 . . ?
O12 C16 H16A 109.5 . . ?
O12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
O3 Al1 O1 C1 72.1(4) . . . . ?
O4 Al1 O1 C1 -53.9(4) . . . . ?
O2 Al1 O1 C1 -167.3(3) . . . . ?
Li1 Al1 O1 C1 -172.0(4) . . . . ?
O3 Al1 O1 Li1 -115.9(2) . . . . ?
O4 Al1 O1 Li1 118.1(2) . . . . ?
O2 Al1 O1 Li1 4.7(2) . . . . ?
O3 Al1 O2 C4 -77.4(4) . . . . ?
O4 Al1 O2 C4 44.1(4) . . . . ?
O1 Al1 O2 C4 163.7(3) . . . . ?
Li1 Al1 O2 C4 168.4(4) . . . . ?
O3 Al1 O2 Li1 114.1(2) . . . . ?
O4 Al1 O2 Li1 -124.3(2) . . . . ?
O1 Al1 O2 Li1 -4.8(2) . . . . ?
O4 Al1 O3 C7 138.0(5) . . . . ?
O2 Al1 O3 C7 -99.0(5) . . . . ?
O1 Al1 O3 C7 6.9(5) . . . . ?
Li1 Al1 O3 C7 -45.8(5) . . . . ?
O3 Al1 O4 C10 -11.7(4) . . . . ?
O2 Al1 O4 C10 -138.9(4) . . . . ?
O1 Al1 O4 C10 118.1(4) . . . . ?
Li1 Al1 O4 C10 172.2(4) . . . . ?
Al1 O1 C1 C3 -127.6(4) . . . . ?
Li1 O1 C1 C3 63.7(6) . . . . ?
Al1 O1 C1 C2 108.8(4) . . . . ?
Li1 O1 C1 C2 -59.9(5) . . . . ?
O1 C1 C2 F3 -177.8(4) . . . . ?
C3 C1 C2 F3 60.8(6) . . . . ?
O1 C1 C2 F1 -57.6(5) . . . . ?
C3 C1 C2 F1 -179.1(4) . . . . ?
O1 C1 C2 F2 61.0(5) . . . . ?
C3 C1 C2 F2 -60.4(6) . . . . ?
O1 C1 C3 F4 62.7(5) . . . . ?
C2 C1 C3 F4 -175.2(4) . . . . ?
O1 C1 C3 F5 -56.8(5) . . . . ?
C2 C1 C3 F5 65.3(5) . . . . ?
O1 C1 C3 F6 -178.1(4) . . . . ?
C2 C1 C3 F6 -56.0(6) . . . . ?
Al1 O2 C4 C5 -130.0(4) . . . . ?
Li1 O2 C4 C5 34.0(6) . . . . ?
Al1 O2 C4 C6 105.2(4) . . . . ?
Li1 O2 C4 C6 -90.8(5) . . . . ?
O2 C4 C5 F8 60.5(7) . . . . ?
C6 C4 C5 F8 -176.7(5) . . . . ?
O2 C4 C5 F7 -176.1(5) . . . . ?
C6 C4 C5 F7 -53.2(8) . . . . ?
O2 C4 C5 F9 -56.7(6) . . . . ?
C6 C4 C5 F9 66.2(6) . . . . ?
O2 C4 C6 F12 59.0(5) . . . . ?
C5 C4 C6 F12 -63.6(6) . . . . ?
O2 C4 C6 F10 -60.4(5) . . . . ?
C5 C4 C6 F10 177.0(5) . . . . ?
O2 C4 C6 F11 -179.9(4) . . . . ?
C5 C4 C6 F11 57.5(6) . . . . ?
Al1 O3 C7 C8 125.9(5) . . . . ?
Al1 O3 C7 C9 -111.8(5) . . . . ?
O3 C7 C8 F14 54.1(5) . . . . ?
C9 C7 C8 F14 -65.9(6) . . . . ?
O3 C7 C8 F15 178.5(4) . . . . ?
C9 C7 C8 F15 58.5(6) . . . . ?
O3 C7 C8 F13 -65.3(5) . . . . ?
C9 C7 C8 F13 174.7(4) . . . . ?
O3 C7 C9 F18 -61.2(5) . . . . ?
C8 C7 C9 F18 59.8(6) . . . . ?
O3 C7 C9 F16 58.5(6) . . . . ?
C8 C7 C9 F16 179.5(5) . . . . ?
O3 C7 C9 F17 176.5(5) . . . . ?
C8 C7 C9 F17 -62.5(6) . . . . ?
Al1 O4 C10 C12 -122.2(6) . . . . ?
Al1 O4 C10 C11 111.4(4) . . . . ?
O4 C10 C11 F21 60.3(8) . . . . ?
C12 C10 C11 F21 -63.8(9) . . . . ?
O4 C10 C11 F20 -175.4(5) . . . . ?
C12 C10 C11 F20 60.6(8) . . . . ?
O4 C10 C11 F19 -57.8(6) . . . . ?
C12 C10 C11 F19 178.1(7) . . . . ?
O4 C10 C12 F23 54.4(11) . . . . ?
C11 C10 C12 F23 178.8(8) . . . . ?
O4 C10 C12 F22 179.5(8) . . . . ?
C11 C10 C12 F22 -56.1(11) . . . . ?
O4 C10 C12 F24 -61.4(7) . . . . ?
C11 C10 C12 F24 63.0(7) . . . . ?
C13 O11 C14 C15 -172.2(5) . . . . ?
Li1 O11 C14 C15 32.6(6) . . . . ?
C16 O12 C15 C14 -169.9(5) . . . . ?
Li1 O12 C15 C14 34.8(6) . . . . ?
O11 C14 C15 O12 -44.4(6) . . . . ?



####################################################################### 
# 
# 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_DW_B1_0551
_database_code_depnum_ccdc_archive 'CCDC 2382827'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2019/2

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Darren Ould'
_cambridge_user_crsid            dmo33
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             EXP304
_cambridge_data_id               DW_B1_0551
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H14 B F24 Li O6'
_chemical_formula_sum            'C16 H14 B F24 Li O6'
_chemical_formula_weight         776.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3513(4)
_cell_length_b                   10.4771(4)
_cell_length_c                   13.3717(5)
_cell_angle_alpha                79.860(2)
_cell_angle_beta                 78.622(2)
_cell_angle_gamma                76.509(2)
_cell_volume                     1369.53(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6892
_cell_measurement_theta_min      3.40
_cell_measurement_theta_max      68.15

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.230
_shelx_estimated_absorpt_T_min   0.776
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19588
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         68.302
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4993
_reflns_number_gt                4128
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0551_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.24      75     83     90.4     1.61     70.95   35.92  0.0162  0.0288
 3.24 - 2.22     175    181     96.7     1.90     36.68   32.00  0.0171  0.0307
 2.22 - 1.77     253    261     96.9     2.00     22.35   26.79  0.0207  0.0299
 1.77 - 1.54     252    260     96.9     3.07     13.56   27.78  0.0301  0.0265
 1.54 - 1.40     259    259    100.0     5.47      8.22   33.64  0.0357  0.0195
 1.40 - 1.30     256    256    100.0     6.14      5.62   29.52  0.0395  0.0218
 1.30 - 1.23     233    237     98.3     5.35      4.98   24.63  0.0413  0.0264
 1.23 - 1.16     283    284     99.6     5.50      5.09   25.75  0.0433  0.0251
 1.16 - 1.12     225    225    100.0     5.51      3.79   22.12  0.0516  0.0295
 1.12 - 1.07     291    294     99.0     5.24      4.07   22.82  0.0524  0.0298
 1.07 - 1.04     198    199     99.5     4.25      2.69   15.29  0.0839  0.0475
 1.04 - 1.01     245    247     99.2     4.53      2.57   17.23  0.0710  0.0385
 1.01 - 0.98     262    262    100.0     3.78      1.72   14.32  0.0681  0.0496
 0.98 - 0.95     285    285    100.0     3.58      1.29   12.09  0.0783  0.0605
 0.95 - 0.93     228    229     99.6     3.51      1.09   10.84  0.0957  0.0660
 0.93 - 0.91     247    247    100.0     3.36      0.98   10.13  0.0940  0.0718
 0.91 - 0.89     263    263    100.0     3.24      0.81    8.61  0.1089  0.0827
 0.89 - 0.87     266    267     99.6     3.16      0.54    7.39  0.1172  0.0994
 0.87 - 0.85     334    334    100.0     2.87      0.70    8.81  0.0934  0.0829
 0.85 - 0.84     165    166     99.4     2.63      0.51    6.76  0.1363  0.1176
 0.84 - 0.83     198    201     98.5     2.46      0.38    5.44  0.1371  0.1355
#-------------------------------------------------------------------------------
 0.93 - 0.83    1473   1478     99.7     2.99      0.67    8.06  0.1060  0.0895
  Inf - 0.83    4993   5040     99.1     3.89      6.46   18.38  0.0425  0.0313
#===============================================================================
;

_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+0.6802P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4993
_refine_ls_number_parameters     435
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0385
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0893
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.043

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
B1 B 0.31373(19) 0.65898(19) 0.73721(14) 0.0250(4) Uani 1 1 d . . . . .
Li1 Li 0.0806(3) 0.8343(3) 0.7580(3) 0.0382(7) Uani 1 1 d . . . . .
F1 F 0.12288(14) 0.46563(14) 0.89621(10) 0.0563(3) Uani 1 1 d . . . . .
F2 F -0.06307(13) 0.53044(15) 0.83847(12) 0.0644(4) Uani 1 1 d . . . . .
F3 F 0.06461(17) 0.34469(14) 0.80661(13) 0.0696(4) Uani 1 1 d . . . . .
F4 F 0.13053(16) 0.60014(16) 0.54182(10) 0.0647(4) Uani 1 1 d . . . . .
F5 F -0.04248(15) 0.67929(17) 0.64532(14) 0.0730(4) Uani 1 1 d . . . . .
F6 F -0.00220(18) 0.47400(17) 0.62512(13) 0.0780(5) Uani 1 1 d . . . . .
F7 F 0.25207(16) 0.85632(16) 1.02774(10) 0.0663(4) Uani 1 1 d . . . . .
F8 F 0.15569(16) 0.73560(18) 0.96584(11) 0.0710(4) Uani 1 1 d . . . . .
F9 F 0.12598(16) 0.94316(18) 0.91444(12) 0.0787(5) Uani 1 1 d . . . . .
F10 F 0.51686(16) 0.89331(17) 0.75403(12) 0.0725(4) Uani 1 1 d . . . . .
F11 F 0.45935(18) 0.94624(19) 0.90626(14) 0.0820(5) Uani 1 1 d . . . . .
F12 F 0.3373(2) 1.03457(14) 0.79071(18) 0.0937(6) Uani 1 1 d . . . . .
F13 F 0.21198(14) 0.84039(13) 0.53298(10) 0.0563(3) Uani 1 1 d . . . . .
F14 F 0.34587(15) 0.72083(17) 0.42579(10) 0.0676(4) Uani 1 1 d . . . . .
F15 F 0.3686(2) 0.91842(18) 0.42850(13) 0.0897(6) Uani 1 1 d . . . . .
F16 F 0.59483(16) 0.60735(19) 0.47189(13) 0.0806(5) Uani 1 1 d . . . . .
F17 F 0.61977(19) 0.8068(2) 0.44842(15) 0.1018(7) Uani 1 1 d . . . . .
F18 F 0.65632(16) 0.6821(3) 0.58916(15) 0.1063(7) Uani 1 1 d . . . . .
F19 F 0.61979(13) 0.61059(13) 0.79994(13) 0.0634(4) Uani 1 1 d . . . . .
F20 F 0.72608(12) 0.41345(15) 0.77785(14) 0.0695(4) Uani 1 1 d . . . . .
F21 F 0.60492(16) 0.45181(18) 0.92221(12) 0.0741(5) Uani 1 1 d . . . . .
F22 F 0.57492(13) 0.22927(12) 0.80673(11) 0.0545(3) Uani 1 1 d . . . . .
F23 F 0.37395(14) 0.29807(12) 0.77472(13) 0.0600(4) Uani 1 1 d . . . . .
F24 F 0.41676(15) 0.30956(13) 0.92278(11) 0.0630(4) Uani 1 1 d . . . . .
O1 O 0.17047(11) 0.65214(11) 0.73806(9) 0.0280(3) Uani 1 1 d . . . . .
O2 O 0.29082(12) 0.79162(11) 0.77018(9) 0.0272(3) Uani 1 1 d . . . . .
O3 O 0.39112(12) 0.65236(12) 0.63399(9) 0.0304(3) Uani 1 1 d . . . . .
O4 O 0.37549(11) 0.55379(11) 0.80920(9) 0.0270(3) Uani 1 1 d . . . . .
C1 C 0.13928(18) 0.53754(18) 0.71775(14) 0.0324(4) Uani 1 1 d . . . . .
H1A H 0.224978 0.475507 0.694412 0.039 Uiso 1 1 calc R U . . .
C2 C 0.0651(2) 0.4695(2) 0.81556(18) 0.0437(5) Uani 1 1 d . . . . .
C3 C 0.0549(2) 0.5730(2) 0.63238(18) 0.0482(5) Uani 1 1 d . . . . .
C4 C 0.33646(18) 0.81035(18) 0.85700(14) 0.0308(4) Uani 1 1 d . . . . .
H4A H 0.399714 0.727546 0.880477 0.037 Uiso 1 1 calc R U . . .
C5 C 0.2170(2) 0.8373(2) 0.94245(16) 0.0446(5) Uani 1 1 d . . . . .
C6 C 0.4120(2) 0.9228(2) 0.82755(19) 0.0510(6) Uani 1 1 d . . . . .
C7 C 0.4317(2) 0.7587(2) 0.56851(14) 0.0375(4) Uani 1 1 d . . . . .
H7A H 0.426635 0.831378 0.609486 0.045 Uiso 1 1 calc R U . . .
C8 C 0.3403(2) 0.8094(2) 0.48767(16) 0.0491(5) Uani 1 1 d . . . . .
C9 C 0.5769(2) 0.7130(3) 0.51926(19) 0.0600(7) Uani 1 1 d . . . . .
C10 C 0.49147(17) 0.46106(17) 0.78107(14) 0.0302(4) Uani 1 1 d . . . . .
H10A H 0.512258 0.469311 0.704219 0.036 Uiso 1 1 calc R U . . .
C11 C 0.6115(2) 0.4834(2) 0.82125(18) 0.0437(5) Uani 1 1 d . . . . .
C12 C 0.4643(2) 0.32415(19) 0.82280(16) 0.0399(4) Uani 1 1 d . . . . .
O11 O -0.10149(14) 0.87088(14) 0.83560(11) 0.0435(3) Uani 1 1 d . . . . .
O12 O 0.02571(14) 1.01142(13) 0.68131(11) 0.0407(3) Uani 1 1 d . . . . .
C13 C -0.1783(3) 0.7977(3) 0.9159(2) 0.0613(7) Uani 1 1 d . . . . .
H13A H -0.236866 0.857826 0.962246 0.092 Uiso 1 1 calc R U . . .
H13B H -0.117345 0.729949 0.954594 0.092 Uiso 1 1 calc R U . . .
H13C H -0.233513 0.754885 0.885955 0.092 Uiso 1 1 calc R U . . .
C14 C -0.1821(2) 0.9702(2) 0.77431(19) 0.0468(5) Uani 1 1 d . . . . .
H14A H -0.267405 1.008080 0.816920 0.056 Uiso 1 1 calc R U . . .
H14B H -0.203748 0.932079 0.718457 0.056 Uiso 1 1 calc R U . . .
C15 C -0.1026(2) 1.0750(2) 0.73007(18) 0.0452(5) Uani 1 1 d . . . . .
H15A H -0.149418 1.140853 0.679344 0.054 Uiso 1 1 calc R U . . .
H15B H -0.091728 1.121480 0.785320 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1056(3) 1.1051(2) 0.6302(2) 0.0660(7) Uani 1 1 d . . . . .
H16A H 0.063284 1.159911 0.573320 0.099 Uiso 1 1 calc R U . . .
H16B H 0.195775 1.058091 0.603125 0.099 Uiso 1 1 calc R U . . .
H16C H 0.112601 1.161806 0.679096 0.099 Uiso 1 1 calc R U . . .


_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
B1 O4 1.446(2) . ?
B1 O3 1.457(2) . ?
B1 O2 1.484(2) . ?
B1 O1 1.499(2) . ?
B1 Li1 2.669(4) . ?
Li1 O11 1.952(3) . ?
Li1 O1 1.958(3) . ?
Li1 O12 1.971(3) . ?
Li1 O2 2.150(3) . ?
Li1 C14 2.745(4) . ?
F1 C2 1.323(3) . ?
F2 C2 1.332(3) . ?
F3 C2 1.335(2) . ?
F4 C3 1.330(3) . ?
F5 C3 1.327(3) . ?
F6 C3 1.334(3) . ?
F7 C5 1.323(2) . ?
F8 C5 1.325(3) . ?
F9 C5 1.328(3) . ?
F10 C6 1.330(3) . ?
F11 C6 1.326(3) . ?
F12 C6 1.318(3) . ?
F13 C8 1.337(3) . ?
F14 C8 1.333(3) . ?
F15 C8 1.328(3) . ?
F16 C9 1.329(3) . ?
F17 C9 1.330(3) . ?
F18 C9 1.314(3) . ?
F19 C11 1.332(3) . ?
F20 C11 1.324(2) . ?
F21 C11 1.324(3) . ?
F22 C12 1.339(2) . ?
F23 C12 1.334(3) . ?
F24 C12 1.325(2) . ?
O1 C1 1.396(2) . ?
O2 C4 1.396(2) . ?
O3 C7 1.383(2) . ?
O4 C10 1.390(2) . ?
C1 C3 1.515(3) . ?
C1 C2 1.529(3) . ?
C1 H1A 1.0000 . ?
C4 C6 1.516(3) . ?
C4 C5 1.519(3) . ?
C4 H4A 1.0000 . ?
C7 C9 1.519(3) . ?
C7 C8 1.521(3) . ?
C7 H7A 1.0000 . ?
C10 C12 1.514(3) . ?
C10 C11 1.527(3) . ?
C10 H10A 1.0000 . ?
O11 C14 1.419(3) . ?
O11 C13 1.425(3) . ?
O12 C15 1.425(2) . ?
O12 C16 1.426(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.495(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?

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
O4 B1 O3 110.05(14) . . ?
O4 B1 O2 112.76(14) . . ?
O3 B1 O2 112.86(14) . . ?
O4 B1 O1 111.16(14) . . ?
O3 B1 O1 110.51(14) . . ?
O2 B1 O1 99.11(13) . . ?
O4 B1 Li1 131.80(14) . . ?
O3 B1 Li1 117.74(13) . . ?
O2 B1 Li1 53.58(10) . . ?
O1 B1 Li1 46.21(10) . . ?
O11 Li1 O1 120.09(17) . . ?
O11 Li1 O12 84.24(13) . . ?
O1 Li1 O12 142.1(2) . . ?
O11 Li1 O2 144.1(2) . . ?
O1 Li1 O2 66.92(11) . . ?
O12 Li1 O2 111.56(16) . . ?
O11 Li1 B1 145.15(17) . . ?
O1 Li1 B1 33.56(7) . . ?
O12 Li1 B1 130.61(16) . . ?
O2 Li1 B1 33.75(7) . . ?
O11 Li1 C14 29.45(8) . . ?
O1 Li1 C14 134.12(16) . . ?
O12 Li1 C14 57.13(10) . . ?
O2 Li1 C14 158.24(16) . . ?
B1 Li1 C14 167.68(15) . . ?
C1 O1 B1 120.50(13) . . ?
C1 O1 Li1 138.95(14) . . ?
B1 O1 Li1 100.23(13) . . ?
C4 O2 B1 122.09(13) . . ?
C4 O2 Li1 122.39(14) . . ?
B1 O2 Li1 92.67(13) . . ?
C7 O3 B1 125.01(14) . . ?
C10 O4 B1 123.57(13) . . ?
O1 C1 C3 109.46(16) . . ?
O1 C1 C2 110.08(15) . . ?
C3 C1 C2 111.05(16) . . ?
O1 C1 H1A 108.7 . . ?
C3 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
F1 C2 F2 106.97(18) . . ?
F1 C2 F3 107.27(19) . . ?
F2 C2 F3 106.80(16) . . ?
F1 C2 C1 111.27(16) . . ?
F2 C2 C1 112.81(18) . . ?
F3 C2 C1 111.42(18) . . ?
F5 C3 F4 106.7(2) . . ?
F5 C3 F6 107.66(19) . . ?
F4 C3 F6 107.24(18) . . ?
F5 C3 C1 112.44(18) . . ?
F4 C3 C1 110.64(18) . . ?
F6 C3 C1 111.87(19) . . ?
O2 C4 C6 108.70(16) . . ?
O2 C4 C5 109.07(15) . . ?
C6 C4 C5 112.52(17) . . ?
O2 C4 H4A 108.8 . . ?
C6 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
F7 C5 F8 107.57(19) . . ?
F7 C5 F9 107.46(18) . . ?
F8 C5 F9 106.86(19) . . ?
F7 C5 C4 112.78(18) . . ?
F8 C5 C4 110.02(17) . . ?
F9 C5 C4 111.88(18) . . ?
F12 C6 F11 107.8(2) . . ?
F12 C6 F10 106.4(2) . . ?
F11 C6 F10 107.2(2) . . ?
F12 C6 C4 112.69(19) . . ?
F11 C6 C4 112.3(2) . . ?
F10 C6 C4 110.15(17) . . ?
O3 C7 C9 107.99(18) . . ?
O3 C7 C8 110.22(17) . . ?
C9 C7 C8 111.35(17) . . ?
O3 C7 H7A 109.1 . . ?
C9 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
F15 C8 F14 107.44(18) . . ?
F15 C8 F13 106.71(19) . . ?
F14 C8 F13 106.6(2) . . ?
F15 C8 C7 112.2(2) . . ?
F14 C8 C7 113.24(19) . . ?
F13 C8 C7 110.23(17) . . ?
F18 C9 F16 107.4(3) . . ?
F18 C9 F17 108.0(2) . . ?
F16 C9 F17 106.2(2) . . ?
F18 C9 C7 110.5(2) . . ?
F16 C9 C7 112.9(2) . . ?
F17 C9 C7 111.6(2) . . ?
O4 C10 C12 108.28(15) . . ?
O4 C10 C11 111.40(15) . . ?
C12 C10 C11 110.84(16) . . ?
O4 C10 H10A 108.8 . . ?
C12 C10 H10A 108.8 . . ?
C11 C10 H10A 108.8 . . ?
F20 C11 F21 107.22(18) . . ?
F20 C11 F19 107.54(18) . . ?
F21 C11 F19 106.44(18) . . ?
F20 C11 C10 111.27(17) . . ?
F21 C11 C10 113.66(18) . . ?
F19 C11 C10 110.41(16) . . ?
F24 C12 F23 107.26(18) . . ?
F24 C12 F22 107.39(16) . . ?
F23 C12 F22 106.25(16) . . ?
F24 C12 C10 113.41(17) . . ?
F23 C12 C10 110.14(16) . . ?
F22 C12 C10 112.01(17) . . ?
C14 O11 C13 113.27(18) . . ?
C14 O11 Li1 108.02(16) . . ?
C13 O11 Li1 134.68(17) . . ?
C15 O12 C16 111.56(17) . . ?
C15 O12 Li1 109.72(15) . . ?
C16 O12 Li1 129.52(18) . . ?
O11 C13 H13A 109.5 . . ?
O11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O11 C14 C15 107.11(17) . . ?
O11 C14 Li1 42.54(11) . . ?
C15 C14 Li1 76.18(13) . . ?
O11 C14 H14A 110.3 . . ?
C15 C14 H14A 110.3 . . ?
Li1 C14 H14A 150.3 . . ?
O11 C14 H14B 110.3 . . ?
C15 C14 H14B 110.3 . . ?
Li1 C14 H14B 95.2 . . ?
H14A C14 H14B 108.5 . . ?
O12 C15 C14 107.52(16) . . ?
O12 C15 H15A 110.2 . . ?
C14 C15 H15A 110.2 . . ?
O12 C15 H15B 110.2 . . ?
C14 C15 H15B 110.2 . . ?
H15A C15 H15B 108.5 . . ?
O12 C16 H16A 109.5 . . ?
O12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
O4 B1 O1 C1 -57.0(2) . . . . ?
O3 B1 O1 C1 65.46(19) . . . . ?
O2 B1 O1 C1 -175.86(13) . . . . ?
Li1 B1 O1 C1 174.7(2) . . . . ?
O4 B1 O1 Li1 128.24(16) . . . . ?
O3 B1 O1 Li1 -109.26(16) . . . . ?
O2 B1 O1 Li1 9.42(16) . . . . ?
O4 B1 O2 C4 5.4(2) . . . . ?
O3 B1 O2 C4 -120.06(16) . . . . ?
O1 B1 O2 C4 123.03(15) . . . . ?
Li1 B1 O2 C4 131.47(18) . . . . ?
O4 B1 O2 Li1 -126.06(15) . . . . ?
O3 B1 O2 Li1 108.47(16) . . . . ?
O1 B1 O2 Li1 -8.44(14) . . . . ?
O4 B1 O3 C7 -131.63(17) . . . . ?
O2 B1 O3 C7 -4.7(2) . . . . ?
O1 B1 O3 C7 105.23(18) . . . . ?
Li1 B1 O3 C7 54.9(2) . . . . ?
O3 B1 O4 C10 -0.4(2) . . . . ?
O2 B1 O4 C10 -127.35(16) . . . . ?
O1 B1 O4 C10 122.39(16) . . . . ?
Li1 B1 O4 C10 171.90(16) . . . . ?
B1 O1 C1 C3 -126.76(17) . . . . ?
Li1 O1 C1 C3 45.3(3) . . . . ?
B1 O1 C1 C2 110.91(17) . . . . ?
Li1 O1 C1 C2 -77.0(3) . . . . ?
O1 C1 C2 F1 -44.2(2) . . . . ?
C3 C1 C2 F1 -165.60(17) . . . . ?
O1 C1 C2 F2 76.0(2) . . . . ?
C3 C1 C2 F2 -45.4(2) . . . . ?
O1 C1 C2 F3 -163.88(16) . . . . ?
C3 C1 C2 F3 74.7(2) . . . . ?
O1 C1 C3 F5 -45.0(2) . . . . ?
C2 C1 C3 F5 76.7(2) . . . . ?
O1 C1 C3 F4 74.2(2) . . . . ?
C2 C1 C3 F4 -164.05(17) . . . . ?
O1 C1 C3 F6 -166.29(17) . . . . ?
C2 C1 C3 F6 -44.5(2) . . . . ?
B1 O2 C4 C6 130.17(17) . . . . ?
Li1 O2 C4 C6 -112.25(18) . . . . ?
B1 O2 C4 C5 -106.81(18) . . . . ?
Li1 O2 C4 C5 10.8(2) . . . . ?
O2 C4 C5 F7 -179.94(17) . . . . ?
C6 C4 C5 F7 -59.2(2) . . . . ?
O2 C4 C5 F8 60.0(2) . . . . ?
C6 C4 C5 F8 -179.34(18) . . . . ?
O2 C4 C5 F9 -58.7(2) . . . . ?
C6 C4 C5 F9 62.0(2) . . . . ?
O2 C4 C6 F12 58.4(2) . . . . ?
C5 C4 C6 F12 -62.5(3) . . . . ?
O2 C4 C6 F11 -179.65(18) . . . . ?
C5 C4 C6 F11 59.4(3) . . . . ?
O2 C4 C6 F10 -60.3(2) . . . . ?
C5 C4 C6 F10 178.80(18) . . . . ?
B1 O3 C7 C9 136.54(18) . . . . ?
B1 O3 C7 C8 -101.63(19) . . . . ?
O3 C7 C8 F15 174.69(18) . . . . ?
C9 C7 C8 F15 -65.5(3) . . . . ?
O3 C7 C8 F14 -63.5(2) . . . . ?
C9 C7 C8 F14 56.4(3) . . . . ?
O3 C7 C8 F13 55.9(2) . . . . ?
C9 C7 C8 F13 175.73(19) . . . . ?
O3 C7 C9 F18 -65.2(3) . . . . ?
C8 C7 C9 F18 173.7(2) . . . . ?
O3 C7 C9 F16 55.1(3) . . . . ?
C8 C7 C9 F16 -66.0(3) . . . . ?
O3 C7 C9 F17 174.7(2) . . . . ?
C8 C7 C9 F17 53.5(3) . . . . ?
B1 O4 C10 C12 -128.66(16) . . . . ?
B1 O4 C10 C11 109.21(18) . . . . ?
O4 C10 C11 F20 -167.40(17) . . . . ?
C12 C10 C11 F20 72.0(2) . . . . ?
O4 C10 C11 F21 71.4(2) . . . . ?
C12 C10 C11 F21 -49.2(2) . . . . ?
O4 C10 C11 F19 -48.1(2) . . . . ?
C12 C10 C11 F19 -168.70(17) . . . . ?
O4 C10 C12 F24 -52.8(2) . . . . ?
C11 C10 C12 F24 69.7(2) . . . . ?
O4 C10 C12 F23 67.4(2) . . . . ?
C11 C10 C12 F23 -170.11(16) . . . . ?
O4 C10 C12 F22 -174.55(15) . . . . ?
C11 C10 C12 F22 -52.1(2) . . . . ?
C13 O11 C14 C15 153.98(19) . . . . ?
Li1 O11 C14 C15 -45.1(2) . . . . ?
C13 O11 C14 Li1 -160.9(2) . . . . ?
C16 O12 C15 C14 175.8(2) . . . . ?
Li1 O12 C15 C14 -33.9(2) . . . . ?
O11 C14 C15 O12 52.4(2) . . . . ?
Li1 C14 C15 O12 22.85(16) . . . . ?



####################################################################### 
# 
# 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_DW_B1_0552
_database_code_depnum_ccdc_archive 'CCDC 2382828'
loop_
_audit_author_name
_audit_author_address
'Andrew Bond'
;University of Cambridge
United Kingdom
;
_audit_update_record             
;
2024-09-09 deposited with the CCDC.	2024-11-22 downloaded from the CCDC.
;
#===============================================================================
_audit_creation_method           SHELXL-2019/2

#-------------------------------------------------------------------------------
# Inserted by local software: cifUpdate ver. 3.1  (Andrew D. Bond, March 2019)
#-------------------------------------------------------------------------------
_cambridge_user_name             'Darren Ould'
_cambridge_user_crsid            dmo33
_cambridge_supervisor_name       'Dominic Wright'
_cambridge_supervisor_crsid      dsw1000
_cambridge_crystallographer_name 'Andrew Bond'
_cambridge_crystallographer_crsid adb29
_cambridge_sample_id             EXP307
_cambridge_data_id               DW_B1_0552
#-------------------------------------------------------------------------------

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H8 Al2 F48 Li2 O8'
_chemical_formula_sum            'C24 H8 Al2 F48 Li2 O8'
_chemical_formula_weight         1404.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Li Li 0.0008 0.0003 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1467(3)
_cell_length_b                   10.5435(3)
_cell_length_c                   11.6900(3)
_cell_angle_alpha                76.185(2)
_cell_angle_beta                 80.386(2)
_cell_angle_gamma                65.157(2)
_cell_volume                     1098.90(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5512
_cell_measurement_theta_min      4.82
_cell_measurement_theta_max      67.97

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.122
_exptl_crystal_F_000             680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.998
_shelx_estimated_absorpt_T_min   0.754
_shelx_estimated_absorpt_T_max   0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5604
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS Cu microsource'
_diffrn_measurement_device_type  'Bruker D8-QUEST PHOTON-III'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18345
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.905
_diffrn_reflns_theta_max         68.335
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3994
_reflns_number_gt                3276
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

#===============================================================================
INTENSITY STATISTICS FOR DATASET # 1  DW_B1_0552_0m.hkl
#===============================================================================
 Resolution   #Data #Theory %Complete Redundancy Mean I Mean I/s Rmerge  Rsigma
#-------------------------------------------------------------------------------
  Inf - 3.31      60     64     93.8     2.12     50.32   29.60  0.0189  0.0346
 3.31 - 2.23     141    141    100.0     2.54     32.47   26.85  0.0223  0.0332
 2.23 - 1.78     204    205     99.5     2.48     21.51   23.76  0.0209  0.0311
 1.78 - 1.55     203    207     98.1     3.48     10.44   21.61  0.0423  0.0322
 1.55 - 1.41     201    201    100.0     6.26      8.97   31.40  0.0474  0.0230
 1.41 - 1.31     204    204    100.0     7.21      6.34   28.75  0.0460  0.0237
 1.31 - 1.24     187    187    100.0     6.40      4.58   22.94  0.0580  0.0302
 1.24 - 1.17     225    225    100.0     6.56      4.47   22.18  0.0618  0.0306
 1.17 - 1.12     202    202    100.0     6.41      4.16   21.20  0.0586  0.0317
 1.12 - 1.08     198    198    100.0     6.23      2.80   17.20  0.0792  0.0401
 1.08 - 1.04     212    212    100.0     5.12      2.17   12.63  0.1047  0.0590
 1.04 - 1.01     184    184    100.0     5.45      1.58   12.56  0.1234  0.0586
 1.01 - 0.98     205    206     99.5     4.33      1.61   12.61  0.0862  0.0582
 0.98 - 0.96     173    173    100.0     4.21      1.20    9.77  0.1053  0.0728
 0.96 - 0.93     238    240     99.2     3.95      1.36   10.65  0.0956  0.0682
 0.93 - 0.91     207    208     99.5     3.83      1.01    9.49  0.1144  0.0787
 0.91 - 0.89     208    209     99.5     3.79      0.72    7.77  0.1472  0.1062
 0.89 - 0.87     231    232     99.6     3.59      0.80    8.78  0.1142  0.0921
 0.87 - 0.86     115    115    100.0     3.41      0.71    8.09  0.1116  0.0923
 0.86 - 0.84     259    260     99.6     3.19      0.52    6.80  0.1517  0.1273
 0.84 - 0.83     137    144     95.1     2.76      0.46    6.36  0.1378  0.1410
#-------------------------------------------------------------------------------
 0.93 - 0.83    1157   1168     99.1     3.46      0.71    7.93  0.1275  0.1008
  Inf - 0.83    3994   4017     99.4     4.57      5.73   16.25  0.0539  0.0359
#===============================================================================
;

_computing_data_collection       'APEX5 (Bruker, 2023)'
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  SHELXL

_refine_special_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0461P)²+1.2211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3994
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060

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
Al1 Al 0.36542(7) 0.58536(8) 0.66725(7) 0.02629(19) Uani 1 1 d . . . . .
Li1 Li 0.5925(7) 0.6172(7) 0.4776(5) 0.0546(14) Uani 1 1 d . . . . .
F1 F 0.6974(3) 0.8122(3) 0.7276(2) 0.0796(7) Uani 1 1 d . . . . .
F2 F 0.5604(4) 0.8739(3) 0.5901(3) 0.1018(10) Uani 1 1 d . . . . .
F3 F 0.7558(3) 0.6915(3) 0.5902(3) 0.1000(10) Uani 1 1 d . . . . .
F4 F 0.6831(3) 0.6017(3) 0.90514(18) 0.0682(6) Uani 1 1 d . . . . .
F5 F 0.7753(3) 0.4642(3) 0.7799(2) 0.0812(8) Uani 1 1 d . . . . .
F6 F 0.5731(3) 0.4804(3) 0.8751(2) 0.0859(8) Uani 1 1 d . . . . .
F7 F 0.3874(2) 0.8455(2) 0.42133(17) 0.0521(5) Uani 1 1 d . . . . .
F8 F 0.1833(2) 0.9536(2) 0.3424(2) 0.0641(6) Uani 1 1 d . . . . .
F9 F 0.1891(3) 0.9045(2) 0.53100(19) 0.0658(6) Uani 1 1 d . . . . .
F10 F 0.0345(2) 0.7449(3) 0.56036(19) 0.0646(6) Uani 1 1 d . . . . .
F11 F 0.1034(2) 0.5848(2) 0.4559(2) 0.0658(6) Uani 1 1 d . . . . .
F12 F 0.0107(2) 0.8039(3) 0.3742(2) 0.0765(7) Uani 1 1 d . . . . .
F13 F 0.2396(3) 0.9344(3) 0.7590(3) 0.0810(8) Uani 1 1 d . . . . .
F14 F 0.2369(3) 0.8218(3) 0.9359(3) 0.1033(10) Uani 1 1 d . . . . .
F15 F 0.0418(3) 0.9941(3) 0.8714(2) 0.0857(8) Uani 1 1 d . . . . .
F16 F 0.0787(3) 0.6550(4) 0.9887(2) 0.1172(13) Uani 1 1 d . . . . .
F17 F -0.1064(2) 0.8265(3) 0.9111(2) 0.0913(9) Uani 1 1 d . . . . .
F18 F -0.0083(3) 0.6340(3) 0.8447(3) 0.1015(10) Uani 1 1 d . . . . .
F19 F 0.1158(3) 0.4221(3) 0.7098(3) 0.0871(8) Uani 1 1 d . . . . .
F20 F 0.1755(3) 0.2182(3) 0.8214(2) 0.0842(8) Uani 1 1 d . . . . .
F21 F 0.2871(3) 0.2413(3) 0.6507(2) 0.0814(8) Uani 1 1 d . . . . .
F22 F 0.3956(3) 0.1585(3) 0.96400(19) 0.0861(8) Uani 1 1 d . . . . .
F23 F 0.5642(3) 0.2235(3) 0.8723(3) 0.1024(10) Uani 1 1 d . . . . .
F24 F 0.5025(3) 0.0914(2) 0.8037(2) 0.0815(8) Uani 1 1 d . . . . .
O1 O 0.52495(19) 0.6185(2) 0.64874(16) 0.0322(4) Uani 1 1 d . . . . .
O2 O 0.3395(2) 0.6083(2) 0.51705(16) 0.0350(4) Uani 1 1 d . . . . .
O3 O 0.2434(2) 0.6696(2) 0.76999(17) 0.0377(4) Uani 1 1 d . . . . .
O4 O 0.4025(2) 0.40258(19) 0.69811(16) 0.0346(4) Uani 1 1 d . . . . .
C1 C 0.5653(3) 0.6730(3) 0.7288(2) 0.0348(6) Uani 1 1 d . . . . .
H1A H 0.474634 0.736322 0.768842 0.042 Uiso 1 1 calc R U . . .
C2 C 0.6467(4) 0.7627(4) 0.6598(3) 0.0520(8) Uani 1 1 d . . . . .
C3 C 0.6528(4) 0.5546(4) 0.8221(3) 0.0460(7) Uani 1 1 d . . . . .
C4 C 0.2503(3) 0.7116(3) 0.4330(2) 0.0313(6) Uani 1 1 d . . . . .
H4A H 0.290820 0.686116 0.353699 0.038 Uiso 1 1 calc R U . . .
C5 C 0.2493(3) 0.8560(3) 0.4318(3) 0.0394(6) Uani 1 1 d . . . . .
C6 C 0.0972(3) 0.7128(4) 0.4558(3) 0.0445(7) Uani 1 1 d . . . . .
C7 C 0.1183(3) 0.7808(3) 0.7993(3) 0.0385(6) Uani 1 1 d . . . . .
H7A H 0.065720 0.832990 0.726096 0.046 Uiso 1 1 calc R U . . .
C8 C 0.1587(4) 0.8832(4) 0.8439(4) 0.0615(10) Uani 1 1 d . . . . .
C9 C 0.0205(4) 0.7244(5) 0.8875(3) 0.0625(10) Uani 1 1 d . . . . .
C10 C 0.3384(3) 0.3338(3) 0.7935(2) 0.0376(6) Uani 1 1 d . . . . .
H10A H 0.285700 0.400512 0.849726 0.045 Uiso 1 1 calc R U . . .
C11 C 0.2281(4) 0.3015(4) 0.7457(3) 0.0550(9) Uani 1 1 d . . . . .
C12 C 0.4515(4) 0.2002(4) 0.8587(3) 0.0521(8) Uani 1 1 d . . . . .


_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 O3 1.6895(19) . ?
Al1 O4 1.7577(19) . ?
Al1 O2 1.7629(19) . ?
Al1 O1 1.7637(18) . ?
Al1 Li1 2.886(6) 2_666 ?
Al1 Li1 2.987(6) . ?
Li1 O1 2.004(6) . ?
Li1 O4 2.104(6) 2_666 ?
Li1 O2 2.167(6) 2_666 ?
Li1 F21 2.413(6) 2_666 ?
Li1 F7 2.460(7) . ?
Li1 O2 2.568(7) . ?
F1 C2 1.313(4) . ?
F2 C2 1.313(4) . ?
F3 C2 1.320(5) . ?
F4 C3 1.321(4) . ?
F5 C3 1.312(4) . ?
F6 C3 1.335(4) . ?
F7 C5 1.345(3) . ?
F8 C5 1.320(4) . ?
F9 C5 1.328(3) . ?
F10 C6 1.330(4) . ?
F11 C6 1.324(4) . ?
F12 C6 1.318(4) . ?
F13 C8 1.339(5) . ?
F14 C8 1.314(5) . ?
F15 C8 1.328(4) . ?
F16 C9 1.319(5) . ?
F17 C9 1.323(4) . ?
F18 C9 1.325(5) . ?
F19 C11 1.334(5) . ?
F20 C11 1.306(4) . ?
F21 C11 1.338(4) . ?
F22 C12 1.322(4) . ?
F23 C12 1.306(5) . ?
F24 C12 1.319(4) . ?
O1 C1 1.400(3) . ?
O2 C4 1.389(3) . ?
O3 C7 1.377(3) . ?
O4 C10 1.400(3) . ?
C1 C3 1.509(4) . ?
C1 C2 1.515(4) . ?
C1 H1A 1.0000 . ?
C4 C5 1.516(4) . ?
C4 C6 1.527(4) . ?
C4 H4A 1.0000 . ?
C7 C9 1.505(5) . ?
C7 C8 1.523(5) . ?
C7 H7A 1.0000 . ?
C10 C11 1.517(5) . ?
C10 C12 1.518(5) . ?
C10 H10A 1.0000 . ?

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
O3 Al1 O4 111.27(10) . . ?
O3 Al1 O2 126.82(10) . . ?
O4 Al1 O2 94.54(9) . . ?
O3 Al1 O1 111.84(10) . . ?
O4 Al1 O1 112.44(9) . . ?
O2 Al1 O1 98.49(9) . . ?
O3 Al1 Li1 139.83(14) . 2_666 ?
O4 Al1 Li1 46.44(14) . 2_666 ?
O2 Al1 Li1 48.52(14) . 2_666 ?
O1 Al1 Li1 108.09(14) . 2_666 ?
O3 Al1 Li1 142.17(13) . . ?
O4 Al1 Li1 104.82(13) . . ?
O2 Al1 Li1 58.93(14) . . ?
O1 Al1 Li1 40.47(13) . . ?
Li1 Al1 Li1 75.21(18) 2_666 . ?
O1 Li1 O4 159.1(3) . 2_666 ?
O1 Li1 O2 98.0(3) . 2_666 ?
O4 Li1 O2 74.50(19) 2_666 2_666 ?
O1 Li1 F21 127.6(3) . 2_666 ?
O4 Li1 F21 70.81(18) 2_666 2_666 ?
O2 Li1 F21 123.3(3) 2_666 2_666 ?
O1 Li1 F7 90.4(2) . . ?
O4 Li1 F7 84.0(2) 2_666 . ?
O2 Li1 F7 140.5(3) 2_666 . ?
F21 Li1 F7 77.7(2) 2_666 . ?
O1 Li1 O2 70.27(18) . . ?
O4 Li1 O2 89.2(2) 2_666 . ?
O2 Li1 O2 81.9(2) 2_666 . ?
F21 Li1 O2 139.2(3) 2_666 . ?
F7 Li1 O2 64.71(17) . . ?
O1 Li1 Al1 130.8(3) . 2_666 ?
O4 Li1 Al1 37.25(11) 2_666 2_666 ?
O2 Li1 Al1 37.55(10) 2_666 2_666 ?
F21 Li1 Al1 100.29(19) 2_666 2_666 ?
F7 Li1 Al1 112.5(2) . 2_666 ?
O2 Li1 Al1 80.92(17) . 2_666 ?
O1 Li1 Al1 34.83(11) . . ?
O4 Li1 Al1 124.3(3) 2_666 . ?
O2 Li1 Al1 85.41(19) 2_666 . ?
F21 Li1 Al1 151.2(3) 2_666 . ?
F7 Li1 Al1 79.81(18) . . ?
O2 Li1 Al1 36.02(9) . . ?
Al1 Li1 Al1 104.79(18) 2_666 . ?
C5 F7 Li1 122.0(2) . . ?
C11 F21 Li1 107.2(2) . 2_666 ?
C1 O1 Al1 124.53(16) . . ?
C1 O1 Li1 128.4(2) . . ?
Al1 O1 Li1 104.7(2) . . ?
C4 O2 Al1 137.65(17) . . ?
C4 O2 Li1 122.2(2) . 2_666 ?
Al1 O2 Li1 93.93(18) . 2_666 ?
C4 O2 Li1 108.4(2) . . ?
Al1 O2 Li1 85.06(15) . . ?
Li1 O2 Li1 98.1(2) 2_666 . ?
C7 O3 Al1 150.41(19) . . ?
C10 O4 Al1 125.30(17) . . ?
C10 O4 Li1 122.9(2) . 2_666 ?
Al1 O4 Li1 96.31(18) . 2_666 ?
O1 C1 C3 110.8(2) . . ?
O1 C1 C2 108.2(2) . . ?
C3 C1 C2 113.0(3) . . ?
O1 C1 H1A 108.3 . . ?
C3 C1 H1A 108.3 . . ?
C2 C1 H1A 108.3 . . ?
F2 C2 F1 106.4(3) . . ?
F2 C2 F3 106.1(3) . . ?
F1 C2 F3 108.6(3) . . ?
F2 C2 C1 110.6(3) . . ?
F1 C2 C1 113.1(3) . . ?
F3 C2 C1 111.7(3) . . ?
F5 C3 F4 108.0(3) . . ?
F5 C3 F6 106.7(3) . . ?
F4 C3 F6 106.9(3) . . ?
F5 C3 C1 113.9(3) . . ?
F4 C3 C1 112.8(3) . . ?
F6 C3 C1 108.1(3) . . ?
O2 C4 C5 110.6(2) . . ?
O2 C4 C6 110.0(2) . . ?
C5 C4 C6 111.9(2) . . ?
O2 C4 H4A 108.1 . . ?
C5 C4 H4A 108.1 . . ?
C6 C4 H4A 108.1 . . ?
F8 C5 F9 108.3(3) . . ?
F8 C5 F7 107.1(2) . . ?
F9 C5 F7 105.8(2) . . ?
F8 C5 C4 112.8(2) . . ?
F9 C5 C4 113.2(2) . . ?
F7 C5 C4 109.2(2) . . ?
F12 C6 F11 107.7(3) . . ?
F12 C6 F10 107.9(3) . . ?
F11 C6 F10 106.7(3) . . ?
F12 C6 C4 112.1(3) . . ?
F11 C6 C4 109.7(3) . . ?
F10 C6 C4 112.4(2) . . ?
O3 C7 C9 110.0(3) . . ?
O3 C7 C8 109.4(2) . . ?
C9 C7 C8 112.8(3) . . ?
O3 C7 H7A 108.2 . . ?
C9 C7 H7A 108.2 . . ?
C8 C7 H7A 108.2 . . ?
F14 C8 F15 108.7(3) . . ?
F14 C8 F13 106.6(4) . . ?
F15 C8 F13 107.1(3) . . ?
F14 C8 C7 112.8(3) . . ?
F15 C8 C7 111.9(3) . . ?
F13 C8 C7 109.5(3) . . ?
F16 C9 F17 107.7(3) . . ?
F16 C9 F18 106.7(4) . . ?
F17 C9 F18 106.6(3) . . ?
F16 C9 C7 113.3(3) . . ?
F17 C9 C7 112.2(3) . . ?
F18 C9 C7 109.9(3) . . ?
O4 C10 C11 107.7(2) . . ?
O4 C10 C12 111.7(2) . . ?
C11 C10 C12 111.8(3) . . ?
O4 C10 H10A 108.5 . . ?
C11 C10 H10A 108.5 . . ?
C12 C10 H10A 108.5 . . ?
F20 C11 F19 107.3(3) . . ?
F20 C11 F21 107.9(3) . . ?
F19 C11 F21 106.4(3) . . ?
F20 C11 C10 114.5(3) . . ?
F19 C11 C10 110.0(3) . . ?
F21 C11 C10 110.4(3) . . ?
F23 C12 F24 106.2(3) . . ?
F23 C12 F22 108.8(3) . . ?
F24 C12 F22 106.8(3) . . ?
F23 C12 C10 110.6(3) . . ?
F24 C12 C10 113.9(3) . . ?
F22 C12 C10 110.4(3) . . ?

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
O3 Al1 O1 C1 16.6(2) . . . . ?
O4 Al1 O1 C1 -109.4(2) . . . . ?
O2 Al1 O1 C1 152.1(2) . . . . ?
Li1 Al1 O1 C1 -158.9(2) 2_666 . . . ?
Li1 Al1 O1 C1 163.9(3) . . . . ?
O3 Al1 O1 Li1 -147.3(2) . . . . ?
O4 Al1 O1 Li1 86.7(2) . . . . ?
O2 Al1 O1 Li1 -11.8(2) . . . . ?
Li1 Al1 O1 Li1 37.2(3) 2_666 . . . ?
O3 Al1 O2 C4 22.4(3) . . . . ?
O4 Al1 O2 C4 143.4(3) . . . . ?
O1 Al1 O2 C4 -103.1(3) . . . . ?
Li1 Al1 O2 C4 150.2(3) 2_666 . . . ?
Li1 Al1 O2 C4 -112.0(3) . . . . ?
O3 Al1 O2 Li1 -127.8(2) . . . 2_666 ?
O4 Al1 O2 Li1 -6.82(19) . . . 2_666 ?
O1 Al1 O2 Li1 106.69(19) . . . 2_666 ?
Li1 Al1 O2 Li1 97.8(2) . . . 2_666 ?
O3 Al1 O2 Li1 134.49(17) . . . . ?
O4 Al1 O2 Li1 -104.58(16) . . . . ?
O1 Al1 O2 Li1 8.93(16) . . . . ?
Li1 Al1 O2 Li1 -97.8(2) 2_666 . . . ?
O4 Al1 O3 C7 -132.2(4) . . . . ?
O2 Al1 O3 C7 -18.7(4) . . . . ?
O1 Al1 O3 C7 101.2(4) . . . . ?
Li1 Al1 O3 C7 -85.4(5) 2_666 . . . ?
Li1 Al1 O3 C7 66.3(5) . . . . ?
O3 Al1 O4 C10 1.2(2) . . . . ?
O2 Al1 O4 C10 -131.3(2) . . . . ?
O1 Al1 O4 C10 127.6(2) . . . . ?
Li1 Al1 O4 C10 -138.4(3) 2_666 . . . ?
Li1 Al1 O4 C10 169.7(2) . . . . ?
O3 Al1 O4 Li1 139.6(2) . . . 2_666 ?
O2 Al1 O4 Li1 7.1(2) . . . 2_666 ?
O1 Al1 O4 Li1 -94.1(2) . . . 2_666 ?
Li1 Al1 O4 Li1 -52.0(3) . . . 2_666 ?
Al1 O1 C1 C3 88.0(3) . . . . ?
Li1 O1 C1 C3 -112.1(3) . . . . ?
Al1 O1 C1 C2 -147.7(2) . . . . ?
Li1 O1 C1 C2 12.3(4) . . . . ?
O1 C1 C2 F2 64.7(4) . . . . ?
C3 C1 C2 F2 -172.4(3) . . . . ?
O1 C1 C2 F1 -176.1(3) . . . . ?
C3 C1 C2 F1 -53.1(4) . . . . ?
O1 C1 C2 F3 -53.2(4) . . . . ?
C3 C1 C2 F3 69.8(4) . . . . ?
O1 C1 C3 F5 61.6(3) . . . . ?
C2 C1 C3 F5 -60.0(4) . . . . ?
O1 C1 C3 F4 -174.8(2) . . . . ?
C2 C1 C3 F4 63.6(4) . . . . ?
O1 C1 C3 F6 -56.8(3) . . . . ?
C2 C1 C3 F6 -178.4(3) . . . . ?
Al1 O2 C4 C5 49.1(3) . . . . ?
Li1 O2 C4 C5 -166.7(2) 2_666 . . . ?
Li1 O2 C4 C5 -54.2(3) . . . . ?
Al1 O2 C4 C6 -74.9(3) . . . . ?
Li1 O2 C4 C6 69.2(3) 2_666 . . . ?
Li1 O2 C4 C6 -178.2(2) . . . . ?
Li1 F7 C5 F8 -144.8(2) . . . . ?
Li1 F7 C5 F9 99.8(3) . . . . ?
Li1 F7 C5 C4 -22.4(3) . . . . ?
O2 C4 C5 F8 170.8(2) . . . . ?
C6 C4 C5 F8 -66.2(3) . . . . ?
O2 C4 C5 F9 -65.7(3) . . . . ?
C6 C4 C5 F9 57.3(3) . . . . ?
O2 C4 C5 F7 51.9(3) . . . . ?
C6 C4 C5 F7 174.9(2) . . . . ?
O2 C4 C6 F12 -176.5(2) . . . . ?
C5 C4 C6 F12 60.2(3) . . . . ?
O2 C4 C6 F11 -56.8(3) . . . . ?
C5 C4 C6 F11 179.9(2) . . . . ?
O2 C4 C6 F10 61.8(3) . . . . ?
C5 C4 C6 F10 -61.5(3) . . . . ?
Al1 O3 C7 C9 130.1(4) . . . . ?
Al1 O3 C7 C8 -105.5(4) . . . . ?
O3 C7 C8 F14 -58.2(4) . . . . ?
C9 C7 C8 F14 64.5(4) . . . . ?
O3 C7 C8 F15 178.9(3) . . . . ?
C9 C7 C8 F15 -58.4(4) . . . . ?
O3 C7 C8 F13 60.3(4) . . . . ?
C9 C7 C8 F13 -177.0(3) . . . . ?
O3 C7 C9 F16 63.0(5) . . . . ?
C8 C7 C9 F16 -59.5(5) . . . . ?
O3 C7 C9 F17 -174.8(3) . . . . ?
C8 C7 C9 F17 62.8(4) . . . . ?
O3 C7 C9 F18 -56.3(4) . . . . ?
C8 C7 C9 F18 -178.8(3) . . . . ?
Al1 O4 C10 C11 105.2(3) . . . . ?
Li1 O4 C10 C11 -23.0(4) 2_666 . . . ?
Al1 O4 C10 C12 -131.7(2) . . . . ?
Li1 O4 C10 C12 100.2(3) 2_666 . . . ?
Li1 F21 C11 F20 -173.6(3) 2_666 . . . ?
Li1 F21 C11 F19 71.5(3) 2_666 . . . ?
Li1 F21 C11 C10 -47.8(4) 2_666 . . . ?
O4 C10 C11 F20 170.0(3) . . . . ?
C12 C10 C11 F20 47.0(4) . . . . ?
O4 C10 C11 F19 -69.1(3) . . . . ?
C12 C10 C11 F19 167.9(3) . . . . ?
O4 C10 C11 F21 48.0(4) . . . . ?
C12 C10 C11 F21 -75.0(4) . . . . ?
O4 C10 C12 F23 43.0(4) . . . . ?
C11 C10 C12 F23 163.8(3) . . . . ?
O4 C10 C12 F24 -76.4(4) . . . . ?
C11 C10 C12 F24 44.3(4) . . . . ?
O4 C10 C12 F22 163.5(3) . . . . ?
C11 C10 C12 F22 -75.8(4) . . . . ?


