#------------------------------------------------------------------------------
#$Date: 2021-03-05 03:18:41 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262482 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/78/7127843.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7127843
loop_
_publ_author_name
'Geng, Lin'
'Li, Qiao-Hong'
'Wang, San-Tai'
'Liu, Ya-Jie'
'Fang, Wei-Hui'
'Zhang, Jian'
_publ_section_title
;
 Aluminium nanorings: configuration deformation and structural
 transformation.
;
_journal_issue                   16
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2085
_journal_page_last               2088
_journal_paper_doi               10.1039/d0cc07513b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C56 H92 Al10 F2 O48'
_chemical_formula_sum            'C56 H92 Al10 F0.5 O50'
_chemical_formula_weight         1844.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2021-01-07
_audit_creation_method
;
Olex2 1.5-dev
(compiled 2020.12.01 svn.rb'be22f01f' for OlexSys, GUI svn.r6224)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.372(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8191(6)
_cell_length_b                   16.1753(4)
_cell_length_c                   15.5044(5)
_cell_measurement_reflns_used    8754
_cell_measurement_temperature    101.2(7)
_cell_measurement_theta_max      60.0670
_cell_measurement_theta_min      2.6750
_cell_volume                     4628.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.59a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      101.2(7)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00  62.50   0.70    0.30    --   -1.25  49.00 -12.00   95
  2  ω     21.00  46.90   0.70    0.30    --   -1.25  57.00  90.00   37
  3  ω      1.00  35.30   0.70    4.00    --   72.65 -57.00  30.00   49
  4  ω     37.00  65.00   0.70    4.00    --   72.65 -57.00  30.00   40
  5  ω      0.00  26.60   0.70    4.00    --   72.65 -19.00 -90.00   38
  6  ω      3.00  28.20   0.70    4.00    --   72.65 -49.00-159.00   36
  7  ω    -21.00  11.90   0.70    0.30    --   -1.25 -49.00-159.00   47
  8  ω    -69.00 -25.60   0.70    0.30    --   -1.25 -49.00-159.00   62
  9  ω    -51.00  -2.00   0.70    4.00    --  -75.15  49.00 -12.00   70
 10  ω    -43.00 -16.40   0.70    4.00    --  -75.15  38.00  60.00   38
 11  ω    -27.00  -1.80   0.70    4.00    --  -75.15  19.00  90.00   36
 12  ω    -27.00  -0.40   0.70    4.00    --  -75.15  19.00 150.00   38
 13  ω    -27.00  -0.40   0.70    4.00    --  -75.15  19.00 120.00   38
 14  ω    -36.00  -5.90   0.70    4.00    --  -75.15  38.00 150.00   43
 15  ω    -65.00 -11.80   0.70    4.00    --  -75.15  57.00 -60.00   76
 16  ω    -39.00  -5.40   0.70    4.00    --  -75.15  38.00 -60.00   48
 17  ω    -42.30  -1.00   0.70    4.00    --  -75.15  38.00-180.00   59
 18  ω    -27.00  -1.80   0.70    4.00    --  -75.15  19.00-180.00   36
 19  ω   -148.00 -62.60   0.70    4.00    --  -75.15 -49.00-159.00  122
 20  ω     81.00 115.30   0.70    4.00    --   72.65 125.00-150.00   49
 21  ω    120.00 144.50   0.70    4.00    --   72.65 125.00-150.00   35
 22  ω     75.00 113.50   0.70    4.00    --   72.65  49.00 -12.00   55
 23  ω      5.00  62.40   0.70    4.00    --   72.65 -57.00  60.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6857
_diffrn_reflns_point_group_measured_fraction_full 0.807
_diffrn_reflns_point_group_measured_fraction_max 0.806
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         53.846
_diffrn_reflns_theta_min         2.661
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.59a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_description       'clear light colourless'
_exptl_crystal_F_000             1925
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 2049 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.22(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+6.7531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1143
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.599
_reflns_Friedel_fraction_max     0.597
_reflns_number_gt                6405
_reflns_number_total             6857
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc07513b2.cif
_cod_data_source_block           AlOC-38
_cod_depositor_comments
'Adding full bibliography for 7127841--7127847.cif.'
_cod_original_formula_sum        'C56 H92 Al10 F0.50 O50'
_cod_database_code               7127843
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.891
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.773(4)
 0.227(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
O41 \\sim F27: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 3A
O45: within 3.8A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
3.8A
O37: within 6.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
6.5A
C37: within 5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 5A
C41: within 5.5A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
5.5A
Uanis(F27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O37) = Uanis(F26)
4. Rigid body (RIGU) restrains
 Al10, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5.a Riding coordinates:
 C47(H47A,H47B,H47C)
5.b Ternary CH refined with riding coordinates:
 C33(H33), C36(H36)
5.c Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B)
5.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
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
Al6 Al 0.39394(8) 0.43755(10) 0.65945(9) 0.0196(3) Uani 1 1 d . . . . .
Al7 Al 0.41985(8) 0.73365(10) 0.91321(10) 0.0217(3) Uani 1 1 d . . . . .
Al8 Al 0.50432(8) 0.28117(10) 0.74555(10) 0.0195(3) Uani 1 1 d . . . . .
Al9 Al 0.33882(8) 0.59795(10) 0.74788(10) 0.0211(3) Uani 1 1 d . . . . .
Al10 Al 0.52452(8) 0.14214(10) 0.90780(10) 0.0218(3) Uani 1 1 d . . . . .
F26 F 0.500000 0.6866(3) 1.000000 0.0243(6) Uani 1 2 d S TU P . .
F27 F 0.500000 0.1889(3) 1.000000 0.0224(9) Uani 1 2 d S TU P . .
O28 O 0.48124(19) 0.4666(2) 0.6447(2) 0.0234(8) Uani 1 1 d . . . . .
O29 O 0.46752(18) 0.2160(2) 0.8197(2) 0.0198(7) Uani 1 1 d . . . . .
O30 O 0.43888(17) 0.3606(2) 0.7522(2) 0.0184(7) Uani 1 1 d . . . . .
O31 O 0.41978(18) 0.6615(2) 0.8197(2) 0.0228(8) Uani 1 1 d . . . . .
O32 O 0.58088(19) 0.3237(2) 0.8520(2) 0.0227(8) Uani 1 1 d . . . . .
O33 O 0.40614(17) 0.5175(2) 0.7506(2) 0.0197(7) Uani 1 1 d . . . . .
O34 O 0.36134(18) 0.6624(2) 0.9544(2) 0.0230(8) Uani 1 1 d . . . . .
O35 O 0.5534(2) 0.0893(2) 0.8201(2) 0.0288(8) Uani 1 1 d . . . . .
O36 O 0.54392(18) 0.3489(2) 0.6755(2) 0.0226(8) Uani 1 1 d . . . . .
O37 O 0.58646(18) 0.8081(2) 0.9954(2) 0.0243(6) Uani 1 1 d . . . . .
O38 O 0.30141(18) 0.4082(2) 0.6558(2) 0.0257(8) Uani 1 1 d . . . . .
O39 O 0.37871(19) 0.3549(2) 0.5648(2) 0.0274(8) Uani 1 1 d . . . . .
O40 O 0.56615(19) 0.1970(2) 0.7366(2) 0.0251(8) Uani 1 1 d . . . . .
O41 O 0.4453(2) 0.0684(2) 0.8796(2) 0.0285(8) Uani 1 1 d . U . . .
O42 O 0.33745(19) 0.7865(2) 0.8332(2) 0.0285(8) Uani 1 1 d . . . . .
O43 O 0.4153(2) 0.0661(2) 1.0058(2) 0.0304(9) Uani 1 1 d . . . . .
O44 O 0.27350(18) 0.6837(2) 0.7444(2) 0.0265(8) Uani 1 1 d . . . . .
O45 O 0.4786(2) 0.8083(2) 0.8787(2) 0.0283(8) Uani 1 1 d . . . . .
O46 O 0.33559(18) 0.6361(2) 0.6306(2) 0.0257(8) Uani 1 1 d . . . . .
O47 O 0.43668(18) 0.2396(2) 0.6320(2) 0.0237(8) Uani 1 1 d . . . . .
O48 O 0.3496(2) 0.5171(2) 0.5638(2) 0.0282(9) Uani 1 1 d . . . . .
O49 O 0.32639(19) 0.5552(2) 0.8565(2) 0.0255(8) Uani 1 1 d . . . . .
O50 O 0.60737(18) 0.2127(2) 0.9444(2) 0.0235(8) Uani 1 1 d . . . . .
O51 O 0.25798(19) 0.5288(2) 0.6830(3) 0.0277(8) Uani 1 1 d . . . . .
C31 C 0.5338(3) 0.4230(3) 0.6469(3) 0.0228(11) Uani 1 1 d . . . . .
C32 C 0.2790(3) 0.7565(3) 0.7751(3) 0.0235(11) Uani 1 1 d . . . . .
C33 C 0.4870(3) 0.6257(4) 0.8211(3) 0.0240(11) Uani 1 1 d . . . . .
H33 H 0.525544 0.640919 0.879472 0.029 Uiso 1 1 calc R U . . .
C34 C 0.2509(3) 0.4542(4) 0.6574(4) 0.0294(13) Uani 1 1 d . . . . .
C35 C 0.5735(3) 0.1217(3) 0.7586(4) 0.0256(11) Uani 1 1 d . . . . .
C36 C 0.4031(3) 0.2513(3) 0.8270(3) 0.0222(11) Uani 1 1 d . . . . .
H36 H 0.400916 0.235552 0.886993 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5443(3) 0.8298(3) 0.9165(4) 0.0248(11) Uani 1 1 d . . . . .
C38 C 0.3917(3) 0.2780(4) 0.5652(3) 0.0260(12) Uani 1 1 d . . . . .
C39 C 0.5873(3) 0.4594(4) 0.6101(4) 0.0273(12) Uani 1 1 d . . . . .
H39A H 0.569192 0.511261 0.580547 0.041 Uiso 1 1 calc R U . . .
H39B H 0.594332 0.422193 0.565922 0.041 Uiso 1 1 calc R U . . .
H39C H 0.632568 0.468200 0.660207 0.041 Uiso 1 1 calc R U . . .
C40 C 0.4137(3) 0.3435(3) 0.8261(3) 0.0228(11) Uani 1 1 d . . . . .
H40A H 0.368289 0.371920 0.815784 0.027 Uiso 1 1 calc R U . . .
H40B H 0.448966 0.361745 0.884811 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3371(3) 0.5931(4) 0.5630(4) 0.0306(13) Uani 1 1 d . . . . .
C42 C 0.4059(3) 0.0458(3) 0.9239(4) 0.0267(12) Uani 1 1 d . . . . .
C43 C 0.3350(3) 0.2187(4) 0.7498(4) 0.0336(14) Uani 1 1 d . . . . .
H43A H 0.327962 0.248725 0.693053 0.040 Uiso 1 1 calc R U . . .
H43B H 0.341687 0.160779 0.738868 0.040 Uiso 1 1 calc R U . . .
C44 C 0.4757(3) 0.5345(3) 0.8207(3) 0.0224(11) Uani 1 1 d . . . . .
H44A H 0.513537 0.505738 0.806975 0.027 Uiso 1 1 calc R U . . .
H44B H 0.476695 0.516205 0.880791 0.027 Uiso 1 1 calc R U . . .
C45 C 0.5072(3) 0.6583(4) 0.7407(4) 0.0333(13) Uani 1 1 d . . . . .
H45A H 0.478930 0.629335 0.684314 0.040 Uiso 1 1 calc R U . . .
H45B H 0.495311 0.716567 0.731626 0.040 Uiso 1 1 calc R U . . .
C46 C 0.6206(3) 0.2834(4) 0.9210(4) 0.0273(12) Uani 1 1 d . . . . .
C47 C 0.3434(3) -0.0097(4) 0.8742(4) 0.0344(13) Uani 1 1 d . . . . .
H47A H 0.337626 -0.012742 0.810120 0.052 Uiso 1 1 d R U . . .
H47B H 0.299886 0.011788 0.879450 0.052 Uiso 1 1 d R U . . .
H47C H 0.352886 -0.063892 0.901160 0.052 Uiso 1 1 d R U . . .
C48 C 0.3306(3) 0.5937(4) 0.9288(4) 0.0296(12) Uani 1 1 d . . . . .
C49 C 0.5738(3) 0.8847(4) 0.8615(4) 0.0332(13) Uani 1 1 d . . . . .
H49A H 0.552920 0.938812 0.857151 0.050 Uiso 1 1 calc R U . . .
H49B H 0.562099 0.862219 0.800444 0.050 Uiso 1 1 calc R U . . .
H49C H 0.625515 0.888496 0.891413 0.050 Uiso 1 1 calc R U . . .
C50 C 0.6905(4) 0.3231(4) 0.9813(5) 0.0482(18) Uani 1 1 d . . . . .
H50A H 0.699913 0.370618 0.950360 0.072 Uiso 1 1 calc R U . . .
H50B H 0.729431 0.284115 0.993171 0.072 Uiso 1 1 calc R U . . .
H50C H 0.686920 0.339748 1.038897 0.072 Uiso 1 1 calc R U . . .
C51 C 0.3549(4) 0.2297(4) 0.4792(4) 0.0480(17) Uani 1 1 d . . . . .
H51A H 0.304742 0.245145 0.453316 0.072 Uiso 1 1 calc R U . . .
H51B H 0.358794 0.171787 0.493541 0.072 Uiso 1 1 calc R U . . .
H51C H 0.377510 0.241131 0.435226 0.072 Uiso 1 1 calc R U . . .
C52 C 0.6072(4) 0.0668(4) 0.7098(5) 0.0502(19) Uani 1 1 d . . . . .
H52A H 0.654321 0.087597 0.716808 0.075 Uiso 1 1 calc R U . . .
H52B H 0.577427 0.064826 0.645202 0.075 Uiso 1 1 calc R U . . .
H52C H 0.611914 0.012173 0.735569 0.075 Uiso 1 1 calc R U . . .
C53 C 0.5872(3) 0.6467(5) 0.7588(4) 0.0439(16) Uani 1 1 d . . . . .
H53A H 0.615320 0.678652 0.811924 0.066 Uiso 1 1 calc R U . . .
H53B H 0.597253 0.664907 0.705757 0.066 Uiso 1 1 calc R U . . .
H53C H 0.599584 0.589339 0.770091 0.066 Uiso 1 1 calc R U . . .
C54 C 0.2161(3) 0.8124(4) 0.7422(4) 0.0385(15) Uani 1 1 d . . . . .
H54A H 0.220394 0.853441 0.788670 0.058 Uiso 1 1 calc R U . . .
H54B H 0.172459 0.781199 0.730461 0.058 Uiso 1 1 calc R U . . .
H54C H 0.214494 0.839039 0.686180 0.058 Uiso 1 1 calc R U . . .
C55 C 0.1766(3) 0.4161(5) 0.6270(5) 0.053(2) Uani 1 1 d . . . . .
H55A H 0.177566 0.362770 0.600253 0.079 Uiso 1 1 calc R U . . .
H55B H 0.142615 0.451080 0.581833 0.079 Uiso 1 1 calc R U . . .
H55C H 0.162319 0.410019 0.679547 0.079 Uiso 1 1 calc R U . . .
C56 C 0.2673(3) 0.2282(5) 0.7748(4) 0.0419(16) Uani 1 1 d . . . . .
H56A H 0.226155 0.205540 0.726140 0.063 Uiso 1 1 calc R U . . .
H56B H 0.259037 0.285785 0.782480 0.063 Uiso 1 1 calc R U . . .
H56C H 0.274411 0.199359 0.831579 0.063 Uiso 1 1 calc R U . . .
C57 C 0.3227(4) 0.6393(5) 0.4735(4) 0.0525(19) Uani 1 1 d . . . . .
H57A H 0.290834 0.684900 0.469846 0.079 Uiso 1 1 calc R U . . .
H57B H 0.300621 0.602691 0.422137 0.079 Uiso 1 1 calc R U . . .
H57C H 0.367643 0.659657 0.471420 0.079 Uiso 1 1 calc R U . . .
C58 C 0.2938(5) 0.5553(5) 0.9880(5) 0.057(2) Uani 1 1 d . . . . .
H58A H 0.329494 0.530367 1.041481 0.086 Uiso 1 1 calc R U . . .
H58B H 0.260400 0.513807 0.953078 0.086 Uiso 1 1 calc R U . . .
H58C H 0.268093 0.597135 1.007478 0.086 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0147 0.0070 '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'
Al Al 0.1763 0.1843 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O28 Al6 O39 88.64(16) . . ?
O28 Al6 O48 85.51(16) . . ?
O30 Al6 O28 93.34(15) . . ?
O30 Al6 O38 92.34(16) . . ?
O30 Al6 O39 91.30(16) . . ?
O30 Al6 O48 178.84(17) . . ?
O33 Al6 O28 92.75(16) . . ?
O33 Al6 O30 89.14(15) . . ?
O33 Al6 O38 93.07(16) . . ?
O33 Al6 O39 178.52(17) . . ?
O33 Al6 O48 90.98(16) . . ?
O38 Al6 O28 171.93(16) . . ?
O38 Al6 O39 85.51(17) . . ?
O38 Al6 O48 88.80(17) . . ?
O48 Al6 O39 88.60(16) . . ?
F26 Al7 O31 93.78(15) . . ?
F26 Al7 O34 88.47(15) . . ?
F26 Al7 O37 89.46(15) . 2_657 ?
F26 Al7 O42 175.14(16) . . ?
F26 Al7 O45 90.83(15) . . ?
O31 Al7 O34 93.10(16) . . ?
O31 Al7 O37 176.39(17) . 2_657 ?
O31 Al7 O45 90.30(17) . . ?
O37 Al7 O34 85.40(16) 2_657 . ?
O42 Al7 O31 91.01(17) . . ?
O42 Al7 O34 90.42(17) . . ?
O42 Al7 O37 85.73(16) . 2_657 ?
O42 Al7 O45 90.00(17) . . ?
O45 Al7 O34 176.57(18) . . ?
O45 Al7 O37 91.23(17) . 2_657 ?
O29 Al8 O32 92.10(15) . . ?
O29 Al8 O36 177.65(18) . . ?
O29 Al8 O47 93.86(16) . . ?
O30 Al8 O29 85.40(15) . . ?
O30 Al8 O32 93.08(16) . . ?
O30 Al8 O36 94.33(16) . . ?
O30 Al8 O40 176.89(19) . . ?
O30 Al8 O47 91.43(15) . . ?
O36 Al8 O32 85.58(16) . . ?
O36 Al8 O47 88.48(16) . . ?
O40 Al8 O29 92.74(16) . . ?
O40 Al8 O32 89.48(17) . . ?
O40 Al8 O36 87.63(16) . . ?
O40 Al8 O47 86.20(17) . . ?
O47 Al8 O32 172.79(16) . . ?
O31 Al9 O46 96.45(17) . . ?
O31 Al9 O49 91.84(16) . . ?
O31 Al9 O51 175.87(18) . . ?
O33 Al9 O31 85.35(16) . . ?
O33 Al9 O44 177.18(18) . . ?
O33 Al9 O46 91.29(16) . . ?
O33 Al9 O49 92.80(16) . . ?
O33 Al9 O51 93.41(16) . . ?
O44 Al9 O31 92.49(17) . . ?
O44 Al9 O46 87.14(17) . . ?
O44 Al9 O49 89.08(17) . . ?
O44 Al9 O51 88.86(16) . . ?
O46 Al9 O49 171.03(17) . . ?
O46 Al9 O51 87.52(17) . . ?
O51 Al9 O49 84.27(17) . . ?
F27 Al10 O29 92.60(14) . . ?
F27 Al10 O35 176.03(17) . . ?
F27 Al10 O41 90.42(15) . . ?
F27 Al10 O43 89.63(15) . 2_657 ?
F27 Al10 O50 88.01(15) . . ?
O29 Al10 O35 91.37(16) . . ?
O29 Al10 O41 90.27(17) . . ?
O29 Al10 O43 177.62(17) . 2_657 ?
O29 Al10 O50 93.47(17) . . ?
O35 Al10 O41 89.51(17) . . ?
O35 Al10 O43 86.40(17) . 2_657 ?
O35 Al10 O50 91.80(17) . . ?
O41 Al10 O43 90.53(18) . 2_657 ?
O41 Al10 O50 176.00(18) . . ?
O43 Al10 O50 85.79(17) 2_657 . ?
Al7 F26 Al7 130.9(3) 2_657 . ?
Al10 F27 Al10 131.3(3) 2_657 . ?
C31 O28 Al6 130.6(3) . . ?
Al10 O29 Al8 122.70(18) . . ?
C36 O29 Al8 112.1(3) . . ?
C36 O29 Al10 121.0(3) . . ?
Al8 O30 Al6 124.51(17) . . ?
C40 O30 Al6 122.5(3) . . ?
C40 O30 Al8 111.4(3) . . ?
Al7 O31 Al9 124.03(19) . . ?
C33 O31 Al7 120.0(3) . . ?
C33 O31 Al9 111.8(3) . . ?
C46 O32 Al8 126.9(4) . . ?
Al9 O33 Al6 125.19(18) . . ?
C44 O33 Al6 122.0(3) . . ?
C44 O33 Al9 111.5(3) . . ?
C48 O34 Al7 135.4(3) . . ?
C35 O35 Al10 128.4(4) . . ?
C31 O36 Al8 134.3(3) . . ?
C37 O37 Al7 134.8(4) . 2_657 ?
C34 O38 Al6 128.9(4) . . ?
C38 O39 Al6 134.5(3) . . ?
C35 O40 Al8 134.3(3) . . ?
C42 O41 Al10 132.8(4) . . ?
C32 O42 Al7 130.3(4) . . ?
C42 O43 Al10 135.2(4) . 2_657 ?
C32 O44 Al9 135.5(3) . . ?
C37 O45 Al7 133.0(3) . . ?
C41 O46 Al9 127.7(4) . . ?
C38 O47 Al8 129.5(4) . . ?
C41 O48 Al6 134.4(3) . . ?
C48 O49 Al9 128.0(4) . . ?
C46 O50 Al10 134.9(3) . . ?
C34 O51 Al9 134.5(3) . . ?
O28 C31 O36 124.5(5) . . ?
O28 C31 C39 118.0(5) . . ?
O36 C31 C39 117.6(4) . . ?
O42 C32 C54 116.5(5) . . ?
O44 C32 O42 123.7(5) . . ?
O44 C32 C54 119.8(5) . . ?
O31 C33 H33 108.5 . . ?
O31 C33 C44 105.1(4) . . ?
O31 C33 C45 111.3(4) . . ?
C44 C33 H33 108.5 . . ?
C44 C33 C45 114.8(5) . . ?
C45 C33 H33 108.5 . . ?
O38 C34 O51 125.1(5) . . ?
O38 C34 C55 116.5(5) . . ?
O51 C34 C55 118.4(5) . . ?
O35 C35 C52 117.4(5) . . ?
O40 C35 O35 124.4(5) . . ?
O40 C35 C52 118.2(5) . . ?
O29 C36 H36 108.7 . . ?
O29 C36 C40 105.2(4) . . ?
O29 C36 C43 110.8(4) . . ?
C40 C36 H36 108.7 . . ?
C40 C36 C43 114.7(4) . . ?
C43 C36 H36 108.7 . . ?
O37 C37 O45 125.5(5) . . ?
O37 C37 C49 117.7(5) . . ?
O45 C37 C49 116.8(5) . . ?
O39 C38 C51 118.5(5) . . ?
O47 C38 O39 124.7(5) . . ?
O47 C38 C51 116.6(5) . . ?
C31 C39 H39A 109.5 . . ?
C31 C39 H39B 109.5 . . ?
C31 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O30 C40 C36 106.7(4) . . ?
O30 C40 H40A 110.4 . . ?
O30 C40 H40B 110.4 . . ?
C36 C40 H40A 110.4 . . ?
C36 C40 H40B 110.4 . . ?
H40A C40 H40B 108.6 . . ?
O46 C41 C57 115.9(5) . . ?
O48 C41 O46 126.4(5) . . ?
O48 C41 C57 117.7(5) . . ?
O41 C42 C47 116.9(5) . . ?
O43 C42 O41 125.3(5) . . ?
O43 C42 C47 117.8(5) . . ?
C36 C43 H43A 109.3 . . ?
C36 C43 H43B 109.3 . . ?
H43A C43 H43B 107.9 . . ?
C56 C43 C36 111.7(5) . . ?
C56 C43 H43A 109.3 . . ?
C56 C43 H43B 109.3 . . ?
O33 C44 C33 107.0(4) . . ?
O33 C44 H44A 110.3 . . ?
O33 C44 H44B 110.3 . . ?
C33 C44 H44A 110.3 . . ?
C33 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C33 C45 H45A 109.2 . . ?
C33 C45 H45B 109.2 . . ?
H45A C45 H45B 107.9 . . ?
C53 C45 C33 111.9(5) . . ?
C53 C45 H45A 109.2 . . ?
C53 C45 H45B 109.2 . . ?
O32 C46 C50 117.2(5) . . ?
O50 C46 O32 126.0(5) . . ?
O50 C46 C50 116.8(5) . . ?
C42 C47 H47A 109.2 . . ?
C42 C47 H47B 109.9 . . ?
C42 C47 H47C 109.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O34 C48 C58 117.4(5) . . ?
O49 C48 O34 125.8(5) . . ?
O49 C48 C58 116.8(5) . . ?
C37 C49 H49A 109.5 . . ?
C37 C49 H49B 109.5 . . ?
C37 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C38 C51 H51A 109.5 . . ?
C38 C51 H51B 109.5 . . ?
C38 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C35 C52 H52A 109.5 . . ?
C35 C52 H52B 109.5 . . ?
C35 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45 C53 H53A 109.5 . . ?
C45 C53 H53B 109.5 . . ?
C45 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C32 C54 H54A 109.5 . . ?
C32 C54 H54B 109.5 . . ?
C32 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C34 C55 H55A 109.5 . . ?
C34 C55 H55B 109.5 . . ?
C34 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C43 C56 H56A 109.5 . . ?
C43 C56 H56B 109.5 . . ?
C43 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C41 C57 H57A 109.5 . . ?
C41 C57 H57B 109.5 . . ?
C41 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C48 C58 H58A 109.5 . . ?
C48 C58 H58B 109.5 . . ?
C48 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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
Al6 O28 1.885(4) . ?
Al6 O30 1.865(4) . ?
Al6 O33 1.865(4) . ?
Al6 O38 1.875(4) . ?
Al6 O39 1.926(4) . ?
Al6 O48 1.917(4) . ?
Al7 F26 1.832(2) . ?
Al7 O31 1.861(4) . ?
Al7 O34 1.902(4) . ?
Al7 O37 1.899(4) 2_657 ?
Al7 O42 1.860(4) . ?
Al7 O45 1.886(4) . ?
Al8 O29 1.890(4) . ?
Al8 O30 1.855(3) . ?
Al8 O32 1.917(4) . ?
Al8 O36 1.902(4) . ?
Al8 O40 1.870(4) . ?
Al8 O47 1.905(4) . ?
Al9 O31 1.889(4) . ?
Al9 O33 1.854(3) . ?
Al9 O44 1.885(4) . ?
Al9 O46 1.899(4) . ?
Al9 O49 1.918(4) . ?
Al9 O51 1.912(4) . ?
Al10 F27 1.832(2) . ?
Al10 O29 1.856(4) . ?
Al10 O35 1.864(4) . ?
Al10 O41 1.892(4) . ?
Al10 O43 1.889(4) 2_657 ?
Al10 O50 1.908(4) . ?
O28 C31 1.248(6) . ?
O29 C36 1.440(6) . ?
O30 C40 1.435(5) . ?
O31 C33 1.445(6) . ?
O32 C46 1.255(6) . ?
O33 C44 1.437(6) . ?
O34 C48 1.260(7) . ?
O35 C35 1.272(6) . ?
O36 C31 1.269(6) . ?
O37 C37 1.254(6) . ?
O38 C34 1.256(7) . ?
O39 C38 1.271(7) . ?
O40 C35 1.259(7) . ?
O41 C42 1.268(6) . ?
O42 C32 1.276(6) . ?
O43 C42 1.257(6) . ?
O44 C32 1.259(7) . ?
O45 C37 1.266(6) . ?
O46 C41 1.267(6) . ?
O47 C38 1.257(6) . ?
O48 C41 1.254(7) . ?
O49 C48 1.258(7) . ?
O50 C46 1.256(7) . ?
O51 C34 1.262(7) . ?
C31 C39 1.494(7) . ?
C32 C54 1.473(8) . ?
C33 H33 0.9800 . ?
C33 C44 1.492(8) . ?
C33 C45 1.535(7) . ?
C34 C55 1.504(8) . ?
C35 C52 1.476(8) . ?
C36 H36 0.9800 . ?
C36 C40 1.506(8) . ?
C36 C43 1.535(7) . ?
C37 C49 1.490(8) . ?
C38 C51 1.486(8) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C57 1.509(8) . ?
C42 C47 1.496(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C56 1.533(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C53 1.516(8) . ?
C46 C50 1.504(8) . ?
C47 H47A 0.9598 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9599 . ?
C48 C58 1.499(8) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
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
Al6 O28 C31 O36 -12.4(8) . . . . ?
Al6 O28 C31 C39 165.2(4) . . . . ?
Al6 O30 C40 C36 126.9(3) . . . . ?
Al6 O33 C44 C33 129.0(3) . . . . ?
Al6 O38 C34 O51 -17.2(8) . . . . ?
Al6 O38 C34 C55 163.3(5) . . . . ?
Al6 O39 C38 O47 -19.9(8) . . . . ?
Al6 O39 C38 C51 164.1(5) . . . . ?
Al6 O48 C41 O46 -18.9(9) . . . . ?
Al6 O48 C41 C57 160.8(5) . . . . ?
Al7 O31 C33 C44 122.6(4) . . . . ?
Al7 O31 C33 C45 -112.6(4) . . . . ?
Al7 O34 C48 O49 -7.2(9) . . . . ?
Al7 O34 C48 C58 174.8(5) . . . . ?
Al7 O37 C37 O45 5.8(9) 2_657 . . . ?
Al7 O37 C37 C49 -173.3(4) 2_657 . . . ?
Al7 O42 C32 O44 -18.7(7) . . . . ?
Al7 O42 C32 C54 162.5(4) . . . . ?
Al7 O45 C37 O37 -5.8(9) . . . . ?
Al7 O45 C37 C49 173.3(4) . . . . ?
Al8 O29 C36 C40 -34.0(4) . . . . ?
Al8 O29 C36 C43 90.5(4) . . . . ?
Al8 O30 C40 C36 -39.5(4) . . . . ?
Al8 O32 C46 O50 -18.2(7) . . . . ?
Al8 O32 C46 C50 161.6(4) . . . . ?
Al8 O36 C31 O28 -15.0(8) . . . . ?
Al8 O36 C31 C39 167.4(4) . . . . ?
Al8 O40 C35 O35 -23.1(9) . . . . ?
Al8 O40 C35 C52 156.3(5) . . . . ?
Al8 O47 C38 O39 -6.3(7) . . . . ?
Al8 O47 C38 C51 169.9(4) . . . . ?
Al9 O31 C33 C44 -35.4(4) . . . . ?
Al9 O31 C33 C45 89.4(4) . . . . ?
Al9 O33 C44 C33 -38.5(4) . . . . ?
Al9 O44 C32 O42 -11.5(8) . . . . ?
Al9 O44 C32 C54 167.3(4) . . . . ?
Al9 O46 C41 O48 -8.9(8) . . . . ?
Al9 O46 C41 C57 171.4(5) . . . . ?
Al9 O49 C48 O34 -19.1(8) . . . . ?
Al9 O49 C48 C58 158.9(5) . . . . ?
Al9 O51 C34 O38 -13.8(9) . . . . ?
Al9 O51 C34 C55 165.7(5) . . . . ?
Al10 O29 C36 C40 123.8(3) . . . . ?
Al10 O29 C36 C43 -111.7(4) . . . . ?
Al10 O35 C35 O40 -12.3(8) . . . . ?
Al10 O35 C35 C52 168.2(5) . . . . ?
Al10 O41 C42 O43 -5.0(9) . . . . ?
Al10 O41 C42 C47 175.1(4) . . . . ?
Al10 O43 C42 O41 9.4(9) 2_657 . . . ?
Al10 O43 C42 C47 -170.8(4) 2_657 . . . ?
Al10 O50 C46 O32 -11.5(8) . . . . ?
Al10 O50 C46 C50 168.7(4) . . . . ?
F26 Al7 O31 Al9 126.6(2) . . . . ?
F26 Al7 O31 C33 -28.6(4) . . . . ?
F26 Al7 O45 C37 -15.2(5) . . . . ?
F27 Al10 O29 Al8 125.7(2) . . . . ?
F27 Al10 O29 C36 -29.7(3) . . . . ?
F27 Al10 O41 C42 -17.5(5) . . . . ?
O28 Al6 O30 Al8 -47.2(2) . . . . ?
O28 Al6 O30 C40 148.3(4) . . . . ?
O28 Al6 O33 Al9 126.0(2) . . . . ?
O28 Al6 O33 C44 -39.8(4) . . . . ?
O29 Al8 O30 Al6 -149.1(2) . . . . ?
O29 Al8 O30 C40 16.9(3) . . . . ?
O29 Al8 O40 C35 9.4(5) . . . . ?
O29 Al10 F27 Al10 136.72(12) . . . 2_657 ?
O29 Al10 O35 C35 44.6(5) . . . . ?
O29 Al10 O41 C42 -110.1(5) . . . . ?
O29 C36 C40 O30 46.2(5) . . . . ?
O29 C36 C43 C56 159.0(5) . . . . ?
O30 Al6 O28 C31 38.3(4) . . . . ?
O30 Al6 O33 Al9 -140.7(2) . . . . ?
O30 Al6 O33 C44 53.5(4) . . . . ?
O30 Al6 O38 C34 131.5(4) . . . . ?
O30 Al8 O29 Al10 -146.4(2) . . . . ?
O30 Al8 O29 C36 11.0(3) . . . . ?
O31 Al7 F26 Al7 136.15(13) . . . 2_657 ?
O31 Al7 O42 C32 44.6(4) . . . . ?
O31 Al7 O45 C37 -109.0(5) . . . . ?
O31 Al9 O33 Al6 -151.8(2) . . . . ?
O31 Al9 O33 C44 15.3(3) . . . . ?
O31 Al9 O44 C32 1.3(5) . . . . ?
O31 Al9 O46 C41 124.5(4) . . . . ?
O31 C33 C44 O33 46.5(5) . . . . ?
O31 C33 C45 C53 159.9(5) . . . . ?
O32 Al8 O29 Al10 -53.5(2) . . . . ?
O32 Al8 O29 C36 103.9(3) . . . . ?
O32 Al8 O30 Al6 119.0(2) . . . . ?
O32 Al8 O30 C40 -75.0(3) . . . . ?
O32 Al8 O40 C35 101.5(5) . . . . ?
O33 Al6 O28 C31 127.6(4) . . . . ?
O33 Al6 O30 Al8 -139.9(2) . . . . ?
O33 Al6 O30 C40 55.6(4) . . . . ?
O33 Al6 O38 C34 42.2(4) . . . . ?
O33 Al9 O31 Al7 -144.5(2) . . . . ?
O33 Al9 O31 C33 12.5(3) . . . . ?
O33 Al9 O46 C41 39.1(4) . . . . ?
O34 Al7 F26 Al7 -130.85(12) . . . 2_657 ?
O34 Al7 O31 Al9 37.9(3) . . . . ?
O34 Al7 O31 C33 -117.3(4) . . . . ?
O34 Al7 O42 C32 -48.6(4) . . . . ?
O35 Al10 O29 Al8 -54.4(2) . . . . ?
O35 Al10 O29 C36 150.2(3) . . . . ?
O35 Al10 O41 C42 158.5(5) . . . . ?
O36 Al8 O30 Al6 33.2(3) . . . . ?
O36 Al8 O30 C40 -160.8(3) . . . . ?
O36 Al8 O40 C35 -172.9(5) . . . . ?
O37 Al7 F26 Al7 -45.43(11) 2_657 . . 2_657 ?
O37 Al7 O42 C32 -133.9(4) 2_657 . . . ?
O37 Al7 O45 C37 74.2(5) 2_657 . . . ?
O38 Al6 O30 Al8 127.0(2) . . . . ?
O38 Al6 O30 C40 -37.5(4) . . . . ?
O38 Al6 O33 Al9 -48.4(2) . . . . ?
O38 Al6 O33 C44 145.8(4) . . . . ?
O39 Al6 O28 C31 -52.9(4) . . . . ?
O39 Al6 O30 Al8 41.5(2) . . . . ?
O39 Al6 O30 C40 -123.0(4) . . . . ?
O39 Al6 O38 C34 -137.4(4) . . . . ?
O40 Al8 O29 Al10 36.1(2) . . . . ?
O40 Al8 O29 C36 -166.5(3) . . . . ?
O41 Al10 F27 Al10 46.43(12) . . . 2_657 ?
O41 Al10 O29 Al8 -143.9(2) . . . . ?
O41 Al10 O29 C36 60.7(3) . . . . ?
O41 Al10 O35 C35 134.8(5) . . . . ?
O42 Al7 O31 Al9 -52.6(3) . . . . ?
O42 Al7 O31 C33 152.2(4) . . . . ?
O42 Al7 O45 C37 160.0(5) . . . . ?
O43 Al10 F27 Al10 -44.09(13) 2_657 . . 2_657 ?
O43 Al10 O35 C35 -134.6(5) 2_657 . . . ?
O43 Al10 O41 C42 72.2(5) 2_657 . . . ?
O44 Al9 O31 Al7 37.4(3) . . . . ?
O44 Al9 O31 C33 -165.7(3) . . . . ?
O44 Al9 O46 C41 -143.3(4) . . . . ?
O45 Al7 F26 Al7 45.79(12) . . . 2_657 ?
O45 Al7 O31 Al9 -142.6(2) . . . . ?
O45 Al7 O31 C33 62.2(4) . . . . ?
O45 Al7 O42 C32 134.9(4) . . . . ?
O46 Al9 O31 Al7 124.8(2) . . . . ?
O46 Al9 O31 C33 -78.3(3) . . . . ?
O46 Al9 O33 Al6 -55.5(2) . . . . ?
O46 Al9 O33 C44 111.6(3) . . . . ?
O46 Al9 O44 C32 -95.0(5) . . . . ?
O47 Al8 O29 Al10 122.5(2) . . . . ?
O47 Al8 O29 C36 -80.2(3) . . . . ?
O47 Al8 O30 Al6 -55.3(2) . . . . ?
O47 Al8 O30 C40 110.7(3) . . . . ?
O47 Al8 O40 C35 -84.3(5) . . . . ?
O48 Al6 O28 C31 -141.6(4) . . . . ?
O48 Al6 O33 Al9 40.4(2) . . . . ?
O48 Al6 O33 C44 -125.4(4) . . . . ?
O48 Al6 O38 C34 -48.7(4) . . . . ?
O49 Al9 O31 Al7 -51.8(3) . . . . ?
O49 Al9 O31 C33 105.2(3) . . . . ?
O49 Al9 O33 Al6 116.5(2) . . . . ?
O49 Al9 O33 C44 -76.4(3) . . . . ?
O49 Al9 O44 C32 93.1(5) . . . . ?
O50 Al10 F27 Al10 -129.89(12) . . . 2_657 ?
O50 Al10 O29 Al8 37.5(2) . . . . ?
O50 Al10 O29 C36 -117.9(3) . . . . ?
O50 Al10 O35 C35 -48.9(5) . . . . ?
O51 Al9 O33 Al6 32.1(3) . . . . ?
O51 Al9 O33 C44 -160.8(3) . . . . ?
O51 Al9 O44 C32 177.4(5) . . . . ?
O51 Al9 O46 C41 -54.3(4) . . . . ?
C40 C36 C43 C56 -82.2(6) . . . . ?
C43 C36 C40 O30 -75.8(5) . . . . ?
C44 C33 C45 C53 -81.0(6) . . . . ?
C45 C33 C44 O33 -76.0(5) . . . . ?
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
_platon_squeeze_void_content
1 0.000 0.412 0.500 347 92 ' '
2 0.500 0.912 0.500 347 92 ' '
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.773(4)
2 0.227(4)
