#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:18:19 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573413.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_1573413
loop_
_publ_author_name
'Corner, Sophie C.'
'Blackmore, William J. A.'
'Gransbury, Gemma K.'
'Mattioni, Andrea'
'Whitehead, George F. S.'
'Chilton, Nicholas F.'
'Mills, David P.'
_publ_section_title
;
 A fluorobenzene-bound dysprosium half-sandwich dication single-molecule
 magnet.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              610
_journal_page_last               620
_journal_paper_doi               10.1039/d4sc06661h
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C36 H54 F2 Si3 Y, 2(Al C12 F27.5 O3)'
_chemical_formula_sum            'C60 H54 Al2 F57 O6 Si3 Y'
_chemical_formula_weight         2181.17
_chemical_name_systematic        '[Y(Cp''')(Cp*)(FPh)2][{Al[OC(CF3)3]3}2(F)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-04-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-06-26 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                105.461(2)
_cell_angle_beta                 104.692(2)
_cell_angle_gamma                113.530(3)
_cell_formula_units_Z            2
_cell_length_a                   16.6426(5)
_cell_length_b                   16.7663(4)
_cell_length_c                   18.4889(3)
_cell_measurement_reflns_used    16189
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      74.9860
_cell_measurement_theta_min      2.6770
_cell_volume                     4163.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -1.00  32.00   0.50    1.00    --   46.08  30.00 150.00   66
  2  ω    -43.00 134.00   0.50    1.00    --   46.08  30.00  60.00  354
  3  ω     76.00 103.00   0.50    1.00    --   46.08  50.00-180.00   54
  4  ω     57.00 133.00   0.50    1.00    --   46.08  30.00 150.00  152
  5  ω    -40.00 -13.00   0.50    1.00    --   46.08  30.00 150.00   54
  6  ω     99.00 135.00   0.50    1.00    --   46.08  60.00-150.00   72
  7  ω     33.00 134.00   0.50    1.00    --   46.08  60.00  60.00  202
  8  ω    -42.00  18.00   0.50    1.00    --   46.08  60.00  60.00  120
  9  ω    -42.00  29.00   0.50    1.00    --   46.08  50.00-180.00  142
 10  ω    143.00 196.00   0.50    2.00    --  108.20  59.00   2.66  106
 11  ω     28.00  73.00   0.50    2.00    --  108.20  59.00 -37.08   90
 12  ω     51.00 108.00   0.50    2.00    --  108.20  59.00   2.66  114
 13  ω     79.00 198.00   0.50    2.00    --  108.20  59.00 -37.08  238
 14  ω     56.00 142.00   0.50    2.00    --  108.20  59.00 121.68  172
 15  ω     19.00 189.00   0.50    2.00    --  108.20  60.00-131.37  340
 16  ω     20.00 173.00   0.50    2.00    --  108.20  60.00 165.10  306
 17  ω     35.00 143.00   0.50    2.00    --  108.20   0.00 120.00  216
 18  ω    147.00 172.00   0.50    2.00    --  108.20  60.00-113.38   50
 19  ω     80.00 131.00   0.50    2.00    --  108.20  50.00-180.00  102
 20  ω     24.00 196.00   0.50    2.00    --  108.20  59.00 -90.32  344
 21  ω     26.00 123.00   0.50    2.00    --  108.20  60.00-113.38  194
 22  ω    142.00 198.00   0.50    2.00    --  108.20  60.00  65.75  112
 23  ω    104.00 137.00   0.50    2.00    --  108.20  60.00  65.75   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0675025000
_diffrn_orient_matrix_UB_12      -0.0259776000
_diffrn_orient_matrix_UB_13      -0.0873349000
_diffrn_orient_matrix_UB_21      0.0207128000
_diffrn_orient_matrix_UB_22      0.1038820000
_diffrn_orient_matrix_UB_23      0.0261203000
_diffrn_orient_matrix_UB_31      0.0850697000
_diffrn_orient_matrix_UB_32      0.0257665000
_diffrn_orient_matrix_UB_33      -0.0255336000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0691
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46838
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_min         2.715
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    3.232
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             2164
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: From fluorobenzene and hexane.'
_exptl_crystal_size_max          0.096
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.053
_refine_diff_density_max         1.513
_refine_diff_density_min         -1.467
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1889
_refine_ls_number_reflns         15169
_refine_ls_number_restraints     7027
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1057
_refine_ls_R_factor_gt           0.0906
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1816P)²+5.0446P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2566
_refine_ls_wR_factor_ref         0.2741
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11860
_reflns_number_total             15169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06661h2.cif
_cod_data_source_block           ldpm361
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1573408--1573414.cif.
;
_cod_original_cell_volume        4163.3(2)
_cod_database_code               1573413
_manchester_internal_diff_code   ldpm361
_manchester_internal_coll_client SCC
_manchester_internal_coll_date   04/03/24
_manchester_internal_process_date 04/03/24
_manchester_internal_process_user SCC
_manchester_internal_solution_date 04/03/24
_manchester_internal_solution_user SCC
_manchester_internal_refinement_date 04/03/24
_manchester_internal_refinement_user SCC
_manchester_internal_validation_date 06/06/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C11 H10 N O'
_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.
;
_reflns_odcompleteness_completeness 99.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3_4-F6_6
 -2.8 with sigma of 0.02
 Y1-F2A \\sim Y1-F2
 with sigma of 0.02
 Y1-F1A \\sim Y1-F1
 with sigma of 0.02
 Al2-O1_7 \\sim Al2-O1_6 \\sim Al2-O1_4 \\sim Al2-O1_8 \\sim Al2-O1_4 \\sim
Al2-O1_8 \\sim Al1-O1_1 ~
 Al1-O1_10 \\sim Al1-O1_3 \\sim Al1-O1_11
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
5. Same fragment restrains
{F1, C25, C26, C27, C28, C29, C30} sigma for 1-2: 0.02, 1-3: 0.04
as
{F1A, C25A, C26A, C27A, C28A, C29A, C30A}
{F2, C31, C32, C33, C34, C35, C36} sigma for 1-2: 0.02, 1-3: 0.04
as
{F2A, C31A, C32A, C33A, C34A, C35A, C36A}
{F3_6, F4_6, F5_6, F6_6, F7_6, F8_6, F9_6, F10_6, F11_6, O1_6, C37_6, C38_6,
C39_6, C40_6}
{F3_8, F4_8, F5_8, F6_8, F7_8, F8_8, F9_8, F10_8, F11_8, O1_8, C37_8, C38_8,
C39_8, C40_8}
{F3_4, F4_4, F5_4, F6_4, F7_4, F8_4, F9_4, F10_4, F11_4, O1_4, C37_4, C38_4,
C39_4, C40_4}
{F3_9, F4_9, F5_9, F6_9, F7_9, F8_9, F9_9, F10_9, F11_9, O1_9, C37_9, C38_9,
C39_9, C40_9}
{F3_5, F4_5, F5_5, F6_5, F7_5, F8_5, F9_5, F10_5, F11_5, O1_5, C37_5, C38_5,
C39_5, C40_5}
{F3_7, F4_7, F5_7, F6_7, F7_7, F8_7, F9_7, F10_7, F11_7, O1_7, C37_7, C38_7,
C39_7, C40_7}
{F3_10, F4_10, F5_10, F6_10, F7_10, F8_10, F9_10, F10_10, F11_10, O1_10,
C37_10, C38_10, C39_10, C40_10}
{F3_1, F4_1, F5_1, F6_1, F7_1, F8_1, F9_1, F10_1, F11_1, O1_1, C37_1, C38_1,
C39_1, C40_1}
{F3_11, F4_11, F5_11, F6_11, F7_11, F8_11, F9_11, F10_11, F11_11, O1_11,
C37_11, C38_11, C39_11, C40_11}
{F3_3, F4_3, F5_3, F6_3, F7_3, F8_3, F9_3, F10_3, F11_3, O1_3, C37_3, C38_3,
C39_3, C40_3}
as
{F3_2, F4_2, F5_2, F6_2, F7_2, F8_2, F9_2, F10_2, F11_2, O1_2, C37_2, C38_2,
C39_2, C40_2} sigma for 1-2: 0.02 1-3: 0.04
6. Others
 Sof(F1A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=
 Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(F2A)=Sof(C31A)=Sof(C32A)=
 Sof(H32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=
 Sof(C36A)=Sof(H36A)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=
 Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=
 Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=
 Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=
 Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=
 1-FVAR(1)
 Sof(F1)=Sof(C25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(H28)=
 Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(F2)=Sof(C31)=Sof(C32)=Sof(H32)=
 Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=
 Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=
 Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=
 Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=
 Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=
 Sof(C39)=Sof(C40)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(O1)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=FVAR(1)
7.a :
 C15(C16,C17,C18,C19,C20,C21,C22,C23,C24)
7.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C26A(H26A), C27A(H27A), C28A(H28A),
 C29A(H29A), C30A(H30A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A)
7.c Fitted hexagon refined as free rotating group:
 C25(C26,C27,C28,C29,C30), C31(C32,C33,C34,C35,C36)
7.d Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C13(H13a,H13b,H13c),
 C14(H14a,H14b,H14c), C20(H20a,H20b,H20c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C23(H23a,H23b,H23c), C24(H24a,H24b,H24c)
;
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.116
_oxdiff_exptl_absorpt_empirical_full_min 0.410
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Y1 Y 0.70588(3) 0.99042(3) 0.69635(3) 0.04609(18) Uani 1 1 d D U . . .
Si1 Si 0.92424(11) 0.97333(11) 0.84332(9) 0.0520(4) Uani 1 1 d . U . . .
Si2 Si 0.93382(12) 1.01799(13) 0.64446(11) 0.0574(4) Uani 1 1 d . U . . .
Si3 Si 0.56996(12) 0.69572(11) 0.57523(10) 0.0588(4) Uani 1 1 d . U . . .
C1 C 0.8281(4) 0.9331(4) 0.7409(3) 0.0474(10) Uani 1 1 d . U . . .
C2 C 0.8310(4) 0.9453(4) 0.6661(3) 0.0472(10) Uani 1 1 d . U . . .
C3 C 0.7393(4) 0.8736(4) 0.6018(3) 0.0459(10) Uani 1 1 d . U . . .
H3 H 0.721006 0.864170 0.545868 0.055 Uiso 1 1 calc R . . . .
C4 C 0.6791(4) 0.8184(4) 0.6325(3) 0.0477(10) Uani 1 1 d . U . . .
C5 C 0.7361(4) 0.8557(4) 0.7170(3) 0.0465(10) Uani 1 1 d . U . . .
H5 H 0.715021 0.831491 0.753731 0.056 Uiso 1 1 calc R . . . .
C6 C 0.9651(5) 0.8833(5) 0.8318(4) 0.0699(17) Uani 1 1 d . U . . .
H6A H 0.911895 0.821107 0.819860 0.105 Uiso 1 1 calc GR . . . .
H6B H 1.018685 0.903935 0.882884 0.105 Uiso 1 1 calc GR . . . .
H6C H 0.985941 0.877712 0.786557 0.105 Uiso 1 1 calc GR . . . .
C7 C 0.8658(5) 0.9655(5) 0.9170(3) 0.0636(15) Uani 1 1 d . U . . .
H7A H 0.830928 1.000669 0.914935 0.095 Uiso 1 1 calc GR . . . .
H7B H 0.914946 0.993356 0.972737 0.095 Uiso 1 1 calc GR . . . .
H7C H 0.820839 0.898304 0.901938 0.095 Uiso 1 1 calc GR . . . .
C8 C 1.0288(5) 1.0963(5) 0.8859(4) 0.0689(16) Uani 1 1 d . U . . .
H8A H 1.062446 1.099834 0.849294 0.103 Uiso 1 1 calc GR . . . .
H8B H 1.072799 1.111211 0.940441 0.103 Uiso 1 1 calc GR . . . .
H8C H 1.006287 1.142438 0.890257 0.103 Uiso 1 1 calc GR . . . .
C9 C 1.0279(5) 0.9842(6) 0.6709(5) 0.0748(18) Uani 1 1 d . U . . .
H9A H 1.053479 1.000788 0.730003 0.112 Uiso 1 1 calc GR . . . .
H9B H 1.079827 1.018840 0.656244 0.112 Uiso 1 1 calc GR . . . .
H9C H 0.999683 0.915249 0.640336 0.112 Uiso 1 1 calc GR . . . .
C10 C 0.9863(5) 1.1490(5) 0.7029(5) 0.0718(17) Uani 1 1 d . U . . .
H10A H 0.939287 1.167872 0.683137 0.108 Uiso 1 1 calc GR . . . .
H10B H 1.044090 1.184106 0.694852 0.108 Uiso 1 1 calc GR . . . .
H10C H 1.003215 1.163987 0.761545 0.108 Uiso 1 1 calc GR . . . .
C11 C 0.8896(5) 0.9886(6) 0.5329(4) 0.0740(18) Uani 1 1 d . U . . .
H11A H 0.868717 0.921414 0.502007 0.111 Uiso 1 1 calc GR . . . .
H11B H 0.941295 1.029478 0.521137 0.111 Uiso 1 1 calc GR . . . .
H11C H 0.835376 0.999475 0.516554 0.111 Uiso 1 1 calc GR . . . .
C12 C 0.6138(8) 0.6138(5) 0.5946(6) 0.110(3) Uani 1 1 d . U . . .
H12A H 0.632444 0.590801 0.550711 0.166 Uiso 1 1 calc GR . . . .
H12B H 0.562591 0.559283 0.595789 0.166 Uiso 1 1 calc GR . . . .
H12C H 0.669425 0.648293 0.647555 0.166 Uiso 1 1 calc GR . . . .
C13 C 0.5170(6) 0.6661(5) 0.4625(4) 0.083(2) Uani 1 1 d . U . . .
H13A H 0.498180 0.712710 0.454840 0.125 Uiso 1 1 calc GR . . . .
H13B H 0.460399 0.601840 0.433982 0.125 Uiso 1 1 calc GR . . . .
H13C H 0.564702 0.668277 0.439889 0.125 Uiso 1 1 calc GR . . . .
C14 C 0.4800(5) 0.6857(7) 0.6199(5) 0.095(2) Uani 1 1 d . U . . .
H14A H 0.511239 0.708075 0.679587 0.143 Uiso 1 1 calc GR . . . .
H14B H 0.428898 0.618814 0.596000 0.143 Uiso 1 1 calc GR . . . .
H14C H 0.452541 0.724974 0.607776 0.143 Uiso 1 1 calc GR . . . .
C15 C 0.6807(2) 1.0900(2) 0.61185(19) 0.0639(12) Uani 1 1 d . U . . .
C16 C 0.6535(2) 1.1165(2) 0.6770(2) 0.0692(13) Uani 1 1 d G U . . .
C17 C 0.5685(2) 1.0361(3) 0.6638(2) 0.0754(15) Uani 1 1 d G U . . .
C18 C 0.5432(2) 0.9599(2) 0.5905(2) 0.0725(14) Uani 1 1 d G U . . .
C19 C 0.6125(2) 0.9932(2) 0.55843(18) 0.0656(13) Uani 1 1 d G U . . .
C20 C 0.7669(3) 1.1536(3) 0.6013(3) 0.085(2) Uani 1 1 d G U . . .
H20A H 0.747163 1.178954 0.562391 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.795255 1.116560 0.580149 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.814273 1.206655 0.654468 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.7057(4) 1.2132(3) 0.7478(3) 0.117(3) Uani 1 1 d G U . . .
H21A H 0.772013 1.248069 0.753767 0.175 Uiso 1 1 calc GR . . . .
H21B H 0.705753 1.205247 0.798468 0.175 Uiso 1 1 calc GR . . . .
H21C H 0.673442 1.249270 0.737423 0.175 Uiso 1 1 calc GR . . . .
C22 C 0.5146(4) 1.0323(4) 0.7181(3) 0.111(3) Uani 1 1 d G U . . .
H22A H 0.556440 1.085662 0.772333 0.167 Uiso 1 1 calc GR . . . .
H22B H 0.494267 0.971720 0.724038 0.167 Uiso 1 1 calc GR . . . .
H22C H 0.458063 1.036920 0.693432 0.167 Uiso 1 1 calc GR . . . .
C23 C 0.4577(3) 0.8608(3) 0.5533(3) 0.100(3) Uani 1 1 d G U . . .
H23A H 0.436756 0.847907 0.595933 0.150 Uiso 1 1 calc GR . . . .
H23B H 0.475236 0.813989 0.529467 0.150 Uiso 1 1 calc GR . . . .
H23C H 0.405272 0.856083 0.510141 0.150 Uiso 1 1 calc GR . . . .
C24 C 0.6135(4) 0.9358(3) 0.4810(3) 0.088(2) Uani 1 1 d G U . . .
H24A H 0.560108 0.922653 0.433246 0.132 Uiso 1 1 calc GR . . . .
H24B H 0.606809 0.875322 0.481888 0.132 Uiso 1 1 calc GR . . . .
H24C H 0.674318 0.972092 0.477539 0.132 Uiso 1 1 calc GR . . . .
F1 F 0.6246(10) 0.9508(8) 0.7812(7) 0.078(3) Uani 0.508(4) 1 d D U . A 1
C25 C 0.622(2) 0.9595(13) 0.8564(9) 0.078(5) Uani 0.508(4) 1 d D U . A 1
C26 C 0.6056(19) 0.8848(11) 0.8806(10) 0.087(6) Uani 0.508(4) 1 d DG U . A 1
H26 H 0.592916 0.825148 0.843812 0.104 Uiso 0.508(4) 1 calc R . . A 1
C27 C 0.6078(17) 0.8974(12) 0.9586(9) 0.091(6) Uani 0.508(4) 1 d DG U . A 1
H27 H 0.596518 0.846283 0.975142 0.110 Uiso 0.508(4) 1 calc R . . A 1
C28 C 0.6264(18) 0.9846(14) 1.0124(8) 0.106(6) Uani 0.508(4) 1 d DG U . A 1
H28 H 0.627880 0.993209 1.065713 0.128 Uiso 0.508(4) 1 calc R . . A 1
C29 C 0.643(2) 1.0594(12) 0.9882(11) 0.106(6) Uani 0.508(4) 1 d DG U . A 1
H29 H 0.655640 1.119001 1.024953 0.128 Uiso 0.508(4) 1 calc R . . A 1
C30 C 0.641(2) 1.0468(12) 0.9102(12) 0.096(6) Uani 0.508(4) 1 d DG U . A 1
H30 H 0.652038 1.097869 0.893622 0.115 Uiso 0.508(4) 1 calc R . . A 1
F2 F 0.8126(10) 1.1247(9) 0.8209(7) 0.088(4) Uani 0.508(4) 1 d D U . A 1
C31 C 0.8843(19) 1.2117(10) 0.8839(9) 0.093(7) Uani 0.508(4) 1 d D U . A 1
C32 C 0.8989(17) 1.2270(11) 0.9650(10) 0.085(5) Uani 0.508(4) 1 d DG U . A 1
H32 H 0.867663 1.174797 0.977844 0.102 Uiso 0.508(4) 1 calc R . . A 1
C33 C 0.9593(18) 1.3186(12) 1.0272(8) 0.082(5) Uani 0.508(4) 1 d DG U . A 1
H33 H 0.969234 1.329023 1.082651 0.099 Uiso 0.508(4) 1 calc R . . A 1
C34 C 1.0050(18) 1.3949(9) 1.0084(9) 0.087(5) Uani 0.508(4) 1 d DG U . A 1
H34 H 1.046235 1.457527 1.050984 0.105 Uiso 0.508(4) 1 calc R . . A 1
C35 C 0.9904(17) 1.3796(11) 0.9274(10) 0.096(6) Uani 0.508(4) 1 d DG U . A 1
H35 H 1.021664 1.431805 0.914511 0.115 Uiso 0.508(4) 1 calc R . . A 1
C36 C 0.930(2) 1.2880(13) 0.8651(8) 0.086(5) Uani 0.508(4) 1 d DG U . A 1
H36 H 0.920094 1.277579 0.809703 0.104 Uiso 0.508(4) 1 calc R . . A 1
Al1 Al 0.00544(11) 0.40892(11) 0.43050(9) 0.0470(4) Uani 1 1 d D U . . .
F3 F 0.000000 0.500000 0.500000 0.0601(11) Uani 1 2 d S TU P A .
Al2 Al 0.45766(11) 0.55919(11) 0.06097(8) 0.0419(3) Uani 1 1 d D U . . .
F4 F 0.500000 0.500000 0.000000 0.0463(9) Uani 1 2 d S TU P A .
F1A F 0.6589(10) 0.9912(9) 0.8065(6) 0.077(3) Uani 0.492(4) 1 d D U . A 2
C25A C 0.6351(19) 0.9793(14) 0.8714(10) 0.065(4) Uani 0.492(4) 1 d D U . A 2
C26A C 0.602(2) 0.8889(14) 0.8679(14) 0.080(4) Uani 0.492(4) 1 d D U . A 2
H26A H 0.595459 0.837728 0.824291 0.096 Uiso 0.492(4) 1 calc R . . A 2
C27A C 0.581(2) 0.8784(15) 0.9333(14) 0.097(6) Uani 0.492(4) 1 d D U . A 2
H27A H 0.558059 0.817678 0.935418 0.116 Uiso 0.492(4) 1 calc R . . A 2
C28A C 0.591(2) 0.9530(15) 0.9949(13) 0.101(6) Uani 0.492(4) 1 d D U . A 2
H28A H 0.572149 0.942080 1.037508 0.122 Uiso 0.492(4) 1 calc R . . A 2
C29A C 0.627(2) 1.0434(15) 0.9969(13) 0.094(5) Uani 0.492(4) 1 d D U . A 2
H29A H 0.639037 1.095889 1.042678 0.113 Uiso 0.492(4) 1 calc R . . A 2
C30A C 0.644(2) 1.0555(14) 0.9301(12) 0.078(4) Uani 0.492(4) 1 d D U . A 2
H30A H 0.661514 1.114614 0.925379 0.094 Uiso 0.492(4) 1 calc R . . A 2
F2A F 0.8392(9) 1.1349(10) 0.8071(8) 0.075(3) Uani 0.492(4) 1 d D U . A 2
C31A C 0.8863(16) 1.2199(12) 0.8805(10) 0.073(4) Uani 0.492(4) 1 d D U . A 2
C32A C 0.8780(19) 1.2069(15) 0.9498(10) 0.082(5) Uani 0.492(4) 1 d D U . A 2
H32A H 0.834937 1.147461 0.947754 0.099 Uiso 0.492(4) 1 calc R . . A 2
C33A C 0.938(2) 1.2883(16) 1.0222(12) 0.091(6) Uani 0.492(4) 1 d D U . A 2
H33A H 0.935580 1.286348 1.072540 0.110 Uiso 0.492(4) 1 calc R . . A 2
C34A C 1.001(2) 1.3720(16) 1.0225(13) 0.108(8) Uani 0.492(4) 1 d D U . A 2
H34A H 1.043219 1.425735 1.073663 0.129 Uiso 0.492(4) 1 calc R . . A 2
C35A C 1.006(2) 1.3808(15) 0.9517(14) 0.101(6) Uani 0.492(4) 1 d D U . A 2
H35A H 1.048903 1.440018 0.953684 0.121 Uiso 0.492(4) 1 calc R . . A 2
C36A C 0.946(2) 1.3014(15) 0.8772(13) 0.091(6) Uani 0.492(4) 1 d D U . A 2
H36A H 0.946110 1.304014 0.826585 0.110 Uiso 0.492(4) 1 calc R . . A 2
F3_2 F -0.2544(5) 0.3049(5) 0.2563(3) 0.1198(18) Uani 1 1 d D U . . .
F4_2 F -0.3165(3) 0.2436(4) 0.3282(4) 0.1049(15) Uani 1 1 d D U . . .
F5_2 F -0.3339(4) 0.1517(5) 0.2116(4) 0.168(3) Uani 1 1 d D U . . .
F6_2 F -0.2103(5) 0.2080(5) 0.4337(4) 0.126(2) Uani 1 1 d D U . . .
F7_2 F -0.1308(4) 0.1493(4) 0.3907(4) 0.1006(15) Uani 1 1 d D U . . .
F8_2 F -0.2821(4) 0.0852(4) 0.3207(6) 0.162(3) Uani 1 1 d D U . . .
F9_2 F -0.1481(5) 0.2380(6) 0.2054(3) 0.141(2) Uani 1 1 d D U . . .
F10_2 F -0.1912(5) 0.1040(4) 0.2188(4) 0.151(3) Uani 1 1 d D U . . .
F11_2 F -0.0516(3) 0.2236(4) 0.2978(3) 0.0970(14) Uani 1 1 d D U . . .
O1_2 O -0.1129(3) 0.3252(3) 0.3766(3) 0.0651(10) Uani 1 1 d D U . . .
C37_2 C -0.1796(4) 0.2345(4) 0.3224(4) 0.0675(13) Uani 1 1 d D U . . .
C38_2 C -0.2728(5) 0.2332(6) 0.2790(5) 0.100(2) Uani 1 1 d D U . . .
C39_2 C -0.2006(5) 0.1684(5) 0.3672(6) 0.0926(18) Uani 1 1 d D U . . .
C40_2 C -0.1435(6) 0.1967(6) 0.2598(5) 0.099(2) Uani 1 1 d D U . . .
F3_6 F 0.7669(11) 0.7815(12) 0.2148(11) 0.197(7) Uani 0.508(4) 1 d D U . A 1
F4_6 F 0.7022(13) 0.6756(10) 0.2579(8) 0.174(6) Uani 0.508(4) 1 d D U . A 1
F5_6 F 0.7463(14) 0.8269(12) 0.3253(8) 0.207(8) Uani 0.508(4) 1 d D U . A 1
F6_6 F 0.4472(11) 0.6741(14) 0.2040(8) 0.181(7) Uani 0.508(4) 1 d D U . A 1
F7_6 F 0.5531(18) 0.6683(12) 0.2930(9) 0.183(7) Uani 0.508(4) 1 d D U . A 1
F8_6 F 0.5587(12) 0.7995(9) 0.3040(9) 0.138(5) Uani 0.508(4) 1 d D U . A 1
F9_6 F 0.6210(12) 0.7964(12) 0.1005(11) 0.162(5) Uani 0.508(4) 1 d D U . A 1
F10_6 F 0.6694(18) 0.8971(9) 0.2283(14) 0.245(10) Uani 0.508(4) 1 d D U . A 1
F11_6 F 0.5219(12) 0.8058(10) 0.1538(9) 0.144(5) Uani 0.508(4) 1 d D U . A 1
O1_6 O 0.5605(10) 0.6479(9) 0.1386(9) 0.070(4) Uani 0.508(4) 1 d D U . A 1
C37_6 C 0.6062(9) 0.7336(9) 0.2026(8) 0.100(3) Uani 0.508(4) 1 d D U . A 1
C38_6 C 0.7084(11) 0.7552(11) 0.2523(9) 0.138(5) Uani 0.508(4) 1 d D U . A 1
C39_6 C 0.5440(13) 0.7197(11) 0.2522(10) 0.124(4) Uani 0.508(4) 1 d D U . A 1
C40_6 C 0.6081(13) 0.8101(10) 0.1711(11) 0.145(5) Uani 0.508(4) 1 d D U . A 1
F3_8 F 0.3555(8) 0.6617(10) 0.1140(5) 0.123(4) Uani 0.492(4) 1 d D U . A 2
F4_8 F 0.2240(9) 0.5361(11) 0.0405(8) 0.111(4) Uani 0.492(4) 1 d D U . A 2
F5_8 F 0.2413(10) 0.6704(12) 0.0378(7) 0.126(4) Uani 0.492(4) 1 d D U . A 2
F6_8 F 0.1548(7) 0.5314(11) -0.1183(7) 0.129(4) Uani 0.492(4) 1 d D U . A 2
F7_8 F 0.2055(10) 0.4370(9) -0.1083(7) 0.102(3) Uani 0.492(4) 1 d D U . A 2
F8_8 F 0.2581(10) 0.5254(10) -0.1696(5) 0.119(4) Uani 0.492(4) 1 d D U . A 2
F9_8 F 0.4286(12) 0.7708(9) 0.0323(11) 0.162(6) Uani 0.492(4) 1 d D U . A 2
F10_8 F 0.2985(12) 0.7169(12) -0.0737(11) 0.132(5) Uani 0.492(4) 1 d D U . A 2
F11_8 F 0.4100(11) 0.6908(11) -0.0878(12) 0.132(4) Uani 0.492(4) 1 d D U . A 2
O1_8 O 0.3838(11) 0.5732(13) -0.0097(9) 0.059(3) Uani 0.492(4) 1 d D U . A 2
C37_8 C 0.3187(8) 0.6024(8) -0.0268(7) 0.070(2) Uani 0.492(4) 1 d D U . A 2
C38_8 C 0.2844(9) 0.6188(11) 0.0427(7) 0.090(3) Uani 0.492(4) 1 d D U . A 2
C39_8 C 0.2343(8) 0.5232(10) -0.1071(7) 0.084(3) Uani 0.492(4) 1 d D U . A 2
C40_8 C 0.3619(11) 0.6957(10) -0.0394(10) 0.111(4) Uani 0.492(4) 1 d D U . A 2
F3_4 F 0.3131(9) 0.7121(7) 0.0577(7) 0.101(3) Uani 0.508(4) 1 d D U . A 1
F4_4 F 0.2657(10) 0.5770(9) 0.0672(8) 0.096(3) Uani 0.508(4) 1 d D U . A 1
F5_4 F 0.1770(7) 0.5943(9) -0.0269(8) 0.111(3) Uani 0.508(4) 1 d D U . A 1
F6_4 F 0.1753(9) 0.4811(11) -0.1670(8) 0.147(5) Uani 0.508(4) 1 d D U . A 1
F7_4 F 0.2040(10) 0.4305(9) -0.0718(9) 0.115(4) Uani 0.508(4) 1 d D U . A 1
F8_4 F 0.2909(9) 0.4532(10) -0.1410(7) 0.140(4) Uani 0.508(4) 1 d D U . A 1
F9_4 F 0.4105(9) 0.7423(9) -0.0304(8) 0.106(3) Uani 0.508(4) 1 d D U . A 1
F10_4 F 0.2613(10) 0.6711(12) -0.1126(10) 0.121(5) Uani 0.508(4) 1 d D U . A 1
F11_4 F 0.3575(11) 0.6261(12) -0.1453(8) 0.123(4) Uani 0.508(4) 1 d D U . A 1
O1_4 O 0.3964(11) 0.5966(13) 0.0035(11) 0.066(4) Uani 0.508(4) 1 d D U . A 1
C37_4 C 0.3134(8) 0.5893(8) -0.0405(7) 0.070(2) Uani 0.508(4) 1 d D U . A 1
C38_4 C 0.2670(9) 0.6195(9) 0.0153(8) 0.081(3) Uani 0.508(4) 1 d D U . A 1
C39_4 C 0.2458(10) 0.4865(10) -0.1050(8) 0.110(4) Uani 0.508(4) 1 d D U . A 1
C40_4 C 0.3331(10) 0.6577(11) -0.0844(9) 0.098(3) Uani 0.508(4) 1 d D U . A 1
F3_9 F 0.1928(6) 0.3349(7) 0.0325(6) 0.093(2) Uani 0.492(4) 1 d D U . A 2
F4_9 F 0.2703(15) 0.4635(10) 0.1617(9) 0.129(5) Uani 0.492(4) 1 d D U . A 2
F5_9 F 0.2291(11) 0.3075(8) 0.1362(9) 0.115(4) Uani 0.492(4) 1 d D U . A 2
F6_9 F 0.4139(14) 0.4699(11) 0.2461(8) 0.146(5) Uani 0.492(4) 1 d D U . A 2
F7_9 F 0.4088(13) 0.3371(13) 0.1913(14) 0.120(5) Uani 0.492(4) 1 d D U . A 2
F8_9 F 0.5142(10) 0.4630(12) 0.1910(11) 0.133(5) Uani 0.492(4) 1 d D U . A 2
F9_9 F 0.2942(11) 0.3068(11) -0.0418(8) 0.117(4) Uani 0.492(4) 1 d D U . A 2
F10_9 F 0.2880(15) 0.2316(11) 0.0337(14) 0.117(5) Uani 0.492(4) 1 d D U . A 2
F11_9 F 0.4343(12) 0.3303(16) 0.0522(15) 0.158(6) Uani 0.492(4) 1 d D U . A 2
O1_9 O 0.3758(7) 0.4704(7) 0.0786(6) 0.052(2) Uani 0.492(4) 1 d D U . A 2
C37_9 C 0.3512(9) 0.3986(10) 0.1025(8) 0.089(3) Uani 0.492(4) 1 d D U . A 2
C38_9 C 0.2535(10) 0.3744(9) 0.1082(9) 0.094(3) Uani 0.492(4) 1 d D U . A 2
C39_9 C 0.4255(12) 0.4166(12) 0.1813(9) 0.118(4) Uani 0.492(4) 1 d D U . A 2
C40_9 C 0.3397(11) 0.3110(10) 0.0333(10) 0.101(3) Uani 0.492(4) 1 d D U . A 2
F3_5 F 0.2405(13) 0.427(2) 0.1324(13) 0.197(8) Uani 0.508(4) 1 d D U . A 1
F4_5 F 0.3629(10) 0.4997(12) 0.2455(11) 0.193(8) Uani 0.508(4) 1 d D U . A 1
F5_5 F 0.2865(14) 0.3460(11) 0.1914(11) 0.148(6) Uani 0.508(4) 1 d D U . A 1
F6_5 F 0.5057(13) 0.4926(12) 0.2553(9) 0.175(6) Uani 0.508(4) 1 d D U . A 1
F7_5 F 0.4460(13) 0.3371(10) 0.1859(12) 0.113(5) Uani 0.508(4) 1 d D U . A 1
F8_5 F 0.5348(11) 0.4482(14) 0.1566(11) 0.142(5) Uani 0.508(4) 1 d D U . A 1
F9_5 F 0.2823(16) 0.3421(15) -0.0164(10) 0.190(7) Uani 0.508(4) 1 d D U . A 1
F10_5 F 0.2727(13) 0.2554(11) 0.0465(12) 0.130(6) Uani 0.508(4) 1 d D U . A 1
F11_5 F 0.4014(12) 0.3148(13) 0.0218(8) 0.113(4) Uani 0.508(4) 1 d D U . A 1
O1_5 O 0.4127(10) 0.4952(9) 0.1090(9) 0.079(3) Uani 0.508(4) 1 d D U . A 1
C37_5 C 0.3788(9) 0.4193(9) 0.1274(7) 0.089(3) Uani 0.508(4) 1 d D U . A 1
C38_5 C 0.3173(10) 0.4233(10) 0.1743(9) 0.101(3) Uani 0.508(4) 1 d D U . A 1
C39_5 C 0.4652(10) 0.4184(11) 0.1797(9) 0.094(3) Uani 0.508(4) 1 d D U . A 1
C40_5 C 0.3320(12) 0.3298(12) 0.0455(9) 0.120(4) Uani 0.508(4) 1 d D U . A 1
F3_7 F 0.7539(12) 0.7505(17) 0.1599(12) 0.184(7) Uani 0.492(4) 1 d D U . A 2
F4_7 F 0.6944(9) 0.6401(8) 0.2034(9) 0.112(3) Uani 0.492(4) 1 d D U . A 2
F5_7 F 0.7825(8) 0.7859(10) 0.2872(10) 0.137(5) Uani 0.492(4) 1 d D U . A 2
F6_7 F 0.5065(11) 0.7189(16) 0.2475(8) 0.166(6) Uani 0.492(4) 1 d D U . A 2
F7_7 F 0.6176(15) 0.6844(15) 0.2993(9) 0.171(6) Uani 0.492(4) 1 d D U . A 2
F8_7 F 0.6434(19) 0.8215(12) 0.3379(10) 0.246(10) Uani 0.492(4) 1 d D U . A 2
F9_7 F 0.6840(17) 0.8455(11) 0.1421(12) 0.179(7) Uani 0.492(4) 1 d D U . A 2
F10_7 F 0.7147(13) 0.9052(11) 0.2744(10) 0.199(8) Uani 0.492(4) 1 d D U . A 2
F11_7 F 0.5772(11) 0.8528(11) 0.1810(13) 0.149(6) Uani 0.492(4) 1 d D U . A 2
O1_7 O 0.5534(9) 0.6663(9) 0.1319(8) 0.066(4) Uani 0.492(4) 1 d D U . A 2
C37_7 C 0.6271(8) 0.7397(8) 0.1982(7) 0.070(2) Uani 0.492(4) 1 d D U . A 2
C38_7 C 0.7168(9) 0.7278(11) 0.2110(9) 0.095(3) Uani 0.492(4) 1 d D U . A 2
C39_7 C 0.6009(11) 0.7425(11) 0.2725(7) 0.112(4) Uani 0.492(4) 1 d D U . A 2
C40_7 C 0.6513(11) 0.8392(10) 0.2004(9) 0.106(4) Uani 0.492(4) 1 d D U . A 2
F3_10 F 0.2723(11) 0.4216(9) 0.5208(11) 0.113(4) Uani 0.492(4) 1 d D U . A 2
F4_10 F 0.1539(16) 0.2743(14) 0.4504(9) 0.088(4) Uani 0.492(4) 1 d D U . A 2
F5_10 F 0.2469(9) 0.3240(12) 0.5756(9) 0.108(4) Uani 0.492(4) 1 d D U . A 2
F6_10 F 0.0449(15) 0.2182(9) 0.5266(15) 0.103(5) Uani 0.492(4) 1 d D U . A 2
F7_10 F 0.1274(13) 0.3240(11) 0.6533(8) 0.117(4) Uani 0.492(4) 1 d D U . A 2
F8_10 F -0.0016(11) 0.3099(14) 0.5782(15) 0.113(5) Uani 0.492(4) 1 d D U . A 2
F9_10 F 0.2333(11) 0.5506(8) 0.6026(9) 0.087(4) Uani 0.492(4) 1 d D U . A 2
F10_10 F 0.2614(12) 0.4809(15) 0.6795(8) 0.106(5) Uani 0.492(4) 1 d D U . A 2
F11_10 F 0.1327(9) 0.4971(8) 0.6531(6) 0.082(3) Uani 0.492(4) 1 d D U . A 2
O1_10 O 0.0858(8) 0.3865(11) 0.4846(8) 0.058(3) Uani 0.492(4) 1 d D U . A 2
C37_10 C 0.1362(8) 0.3795(8) 0.5494(7) 0.055(2) Uani 0.492(4) 1 d D U . A 2
C38_10 C 0.2041(9) 0.3488(9) 0.5232(8) 0.076(2) Uani 0.492(4) 1 d D U . A 2
C39_10 C 0.0772(9) 0.3087(9) 0.5784(8) 0.079(3) Uani 0.492(4) 1 d D U . A 2
C40_10 C 0.1923(9) 0.4792(8) 0.6226(7) 0.076(3) Uani 0.492(4) 1 d D U . A 2
F3_1 F 0.1447(14) 0.2640(13) 0.4609(8) 0.075(4) Uani 0.508(4) 1 d D U . A 1
F4_1 F 0.0540(13) 0.2052(9) 0.5201(13) 0.090(4) Uani 0.508(4) 1 d D U . A 1
F5_1 F 0.2041(8) 0.2902(9) 0.5856(6) 0.092(3) Uani 0.508(4) 1 d D U . A 1
F6_1 F -0.0186(8) 0.3164(14) 0.5783(11) 0.109(5) Uani 0.508(4) 1 d D U . A 1
F7_1 F 0.1125(9) 0.3515(8) 0.6746(6) 0.079(3) Uani 0.508(4) 1 d D U . A 1
F8_1 F 0.0907(7) 0.4621(6) 0.6548(5) 0.0633(19) Uani 0.508(4) 1 d D U . A 1
F9_1 F 0.2710(9) 0.4492(8) 0.5476(8) 0.096(3) Uani 0.508(4) 1 d D U . A 1
F10_1 F 0.2762(11) 0.4945(13) 0.6655(8) 0.085(4) Uani 0.508(4) 1 d D U . A 1
F11_1 F 0.2007(9) 0.5318(7) 0.5772(8) 0.069(3) Uani 0.508(4) 1 d D U . A 1
O1_1 O 0.0549(8) 0.3617(9) 0.4865(7) 0.056(3) Uani 0.508(4) 1 d D U . A 1
C37_1 C 0.1207(8) 0.3705(7) 0.5535(6) 0.0521(19) Uani 0.508(4) 1 d D U . A 1
C38_1 C 0.1309(8) 0.2820(8) 0.5288(6) 0.064(2) Uani 0.508(4) 1 d D U . A 1
C39_1 C 0.0775(8) 0.3765(7) 0.6182(6) 0.061(2) Uani 0.508(4) 1 d D U . A 1
C40_1 C 0.2189(8) 0.4618(8) 0.5898(7) 0.070(2) Uani 0.508(4) 1 d D U . A 1
F3_11 F 0.0607(17) 0.5966(12) 0.3125(13) 0.084(5) Uani 0.492(4) 1 d D U . A 2
F4_11 F -0.0396(8) 0.4476(10) 0.2359(9) 0.110(5) Uani 0.492(4) 1 d D U . A 2
F5_11 F 0.0874(11) 0.5197(12) 0.2179(8) 0.102(4) Uani 0.492(4) 1 d D U . A 2
F6_11 F 0.0298(12) 0.3344(9) 0.2263(8) 0.122(5) Uani 0.492(4) 1 d D U . A 2
F7_11 F 0.1326(17) 0.3556(15) 0.3369(12) 0.083(5) Uani 0.492(4) 1 d D U . A 2
F8_11 F 0.1835(13) 0.4238(13) 0.2647(11) 0.144(5) Uani 0.492(4) 1 d D U . A 2
F9_11 F 0.2054(14) 0.6354(12) 0.4493(10) 0.110(5) Uani 0.492(4) 1 d D U . A 2
F10_11 F 0.2532(12) 0.6133(11) 0.3511(11) 0.128(5) Uani 0.492(4) 1 d D U . A 2
F11_11 F 0.2649(12) 0.5417(14) 0.4305(12) 0.141(6) Uani 0.492(4) 1 d D U . A 2
O1_11 O 0.0586(13) 0.4675(12) 0.3823(10) 0.061(3) Uani 0.492(4) 1 d D U . A 2
C37_11 C 0.1070(9) 0.4860(9) 0.3359(7) 0.061(2) Uani 0.492(4) 1 d D U . A 2
C38_11 C 0.0529(10) 0.5135(11) 0.2751(9) 0.072(3) Uani 0.492(4) 1 d D U . A 2
C39_11 C 0.1146(11) 0.3997(10) 0.2904(9) 0.079(3) Uani 0.492(4) 1 d D U . A 2
C40_11 C 0.2096(9) 0.5707(10) 0.3909(10) 0.087(4) Uani 0.492(4) 1 d D U . A 2
F3_3 F 0.0823(14) 0.6063(9) 0.3037(10) 0.065(3) Uani 0.508(4) 1 d D U . A 1
F4_3 F -0.0041(7) 0.4596(7) 0.2193(6) 0.068(2) Uani 0.508(4) 1 d D U . A 1
F5_3 F 0.1386(7) 0.5409(9) 0.2306(7) 0.074(2) Uani 0.508(4) 1 d D U . A 1
F6_3 F 0.0863(7) 0.3604(7) 0.2292(6) 0.072(2) Uani 0.508(4) 1 d D U . A 1
F7_3 F 0.1566(15) 0.3772(14) 0.3527(12) 0.074(4) Uani 0.508(4) 1 d D U . A 1
F8_3 F 0.2336(6) 0.4646(8) 0.3008(6) 0.073(2) Uani 0.508(4) 1 d D U . A 1
F9_3 F 0.1794(13) 0.6347(12) 0.4598(10) 0.092(4) Uani 0.508(4) 1 d D U . A 1
F10_3 F 0.2659(10) 0.6432(8) 0.3888(6) 0.084(3) Uani 0.508(4) 1 d D U . A 1
F11_3 F 0.2604(10) 0.5600(11) 0.4594(6) 0.082(3) Uani 0.508(4) 1 d D U . A 1
O1_3 O 0.0464(12) 0.4505(12) 0.3630(9) 0.057(3) Uani 0.508(4) 1 d D U . A 1
C37_3 C 0.1185(8) 0.4952(8) 0.3409(7) 0.054(2) Uani 0.508(4) 1 d D U . A 1
C38_3 C 0.0849(9) 0.5271(9) 0.2737(7) 0.059(2) Uani 0.508(4) 1 d D U . A 1
C39_3 C 0.1513(9) 0.4244(9) 0.3068(8) 0.062(2) Uani 0.508(4) 1 d D U . A 1
C40_3 C 0.2081(9) 0.5858(10) 0.4128(7) 0.068(3) Uani 0.508(4) 1 d D U . A 1
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'
Al Al 0.2130 0.2455 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -3 9 0.0309
9 -2 3 0.0426
-10 0 7 0.0418
-10 8 2 0.0308
-2 -9 9 0.0378
9 0 -8 0.0455
9 -9 0 0.0328
-5 1 -7 0.0225
1 -1 11 0.0300
8 -1 4 0.0383
-1 -8 -1 0.0265
6 -7 -7 0.0237
-3 8 5 0.0388
4 7 -1 0.0530
0 9 -9 0.0374
3 -1 -11 0.0146
-5 -1 -6 0.0247
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Y1 C15 137.65(14) . . ?
C1 Y1 C16 155.42(14) . . ?
C1 Y1 C19 135.55(13) . . ?
C2 Y1 C1 32.36(16) . . ?
C2 Y1 C15 107.46(13) . . ?
C2 Y1 C16 135.10(14) . . ?
C2 Y1 C19 104.49(13) . . ?
C3 Y1 C1 52.46(16) . . ?
C3 Y1 C2 31.81(16) . . ?
C3 Y1 C4 31.61(16) . . ?
C3 Y1 C5 51.04(16) . . ?
C3 Y1 C15 102.39(13) . . ?
C3 Y1 C16 132.78(13) . . ?
C3 Y1 C19 84.69(13) . . ?
C4 Y1 C1 53.17(16) . . ?
C4 Y1 C2 53.37(17) . . ?
C4 Y1 C15 124.85(13) . . ?
C4 Y1 C16 147.12(13) . . ?
C4 Y1 C19 97.59(13) . . ?
C5 Y1 C1 31.31(17) . . ?
C5 Y1 C2 52.08(17) . . ?
C5 Y1 C4 31.39(16) . . ?
C5 Y1 C15 153.37(14) . . ?
C5 Y1 C16 172.51(14) . . ?
C5 Y1 C19 128.95(13) . . ?
C15 Y1 C16 30.9 . . ?
C15 Y1 C19 31.0 . . ?
C19 Y1 C16 51.08(7) . . ?
F1 Y1 C1 97.2(4) . . ?
F1 Y1 C2 128.2(4) . . ?
F1 Y1 C3 123.6(3) . . ?
F1 Y1 C4 92.2(3) . . ?
F1 Y1 C5 78.1(4) . . ?
F1 Y1 C15 124.3(4) . . ?
F1 Y1 C16 95.5(4) . . ?
F1 Y1 C19 118.9(4) . . ?
F2 Y1 C1 83.1(5) . . ?
F2 Y1 C2 97.4(4) . . ?
F2 Y1 C3 129.2(4) . . ?
F2 Y1 C4 134.5(5) . . ?
F2 Y1 C5 104.0(5) . . ?
F2 Y1 C15 94.9(5) . . ?
F2 Y1 C16 78.3(5) . . ?
F2 Y1 C19 125.4(5) . . ?
F2 Y1 F1 80.2(5) . . ?
F1A Y1 C1 95.6(4) . . ?
F1A Y1 C2 128.0(4) . . ?
F1A Y1 C3 133.3(3) . . ?
F1A Y1 C4 103.4(3) . . ?
F1A Y1 C5 83.6(4) . . ?
F1A Y1 C15 121.9(3) . . ?
F1A Y1 C16 91.1(3) . . ?
F1A Y1 C19 126.0(4) . . ?
F1A Y1 F2A 78.3(4) . . ?
F2A Y1 C1 78.7(5) . . ?
F2A Y1 C2 87.2(4) . . ?
F2A Y1 C3 118.8(4) . . ?
F2A Y1 C4 131.9(5) . . ?
F2A Y1 C5 104.4(5) . . ?
F2A Y1 C15 89.7(5) . . ?
F2A Y1 C16 79.6(5) . . ?
F2A Y1 C19 120.6(5) . . ?
C6 Si1 C1 106.6(3) . . ?
C7 Si1 C1 106.9(3) . . ?
C7 Si1 C6 107.5(3) . . ?
C8 Si1 C1 116.2(3) . . ?
C8 Si1 C6 110.4(3) . . ?
C8 Si1 C7 108.9(3) . . ?
C9 Si2 C2 109.1(3) . . ?
C9 Si2 C10 109.9(3) . . ?
C10 Si2 C2 112.1(3) . . ?
C11 Si2 C2 108.4(3) . . ?
C11 Si2 C9 108.2(3) . . ?
C11 Si2 C10 109.0(4) . . ?
C4 Si3 C13 111.0(3) . . ?
C12 Si3 C4 104.8(3) . . ?
C12 Si3 C13 111.7(4) . . ?
C14 Si3 C4 110.5(3) . . ?
C14 Si3 C12 107.4(5) . . ?
C14 Si3 C13 111.2(4) . . ?
Si1 C1 Y1 131.4(3) . . ?
C2 C1 Y1 73.6(3) . . ?
C2 C1 Si1 132.9(4) . . ?
C5 C1 Y1 73.6(3) . . ?
C5 C1 Si1 118.7(4) . . ?
C5 C1 C2 105.9(4) . . ?
Si2 C2 Y1 126.6(3) . . ?
C1 C2 Y1 74.0(3) . . ?
C1 C2 Si2 131.0(4) . . ?
C3 C2 Y1 73.3(3) . . ?
C3 C2 Si2 122.0(4) . . ?
C3 C2 C1 106.0(5) . . ?
Y1 C3 H3 117.6 . . ?
C2 C3 Y1 74.9(3) . . ?
C2 C3 H3 124.5 . . ?
C4 C3 Y1 74.7(3) . . ?
C4 C3 C2 111.1(4) . . ?
C4 C3 H3 124.5 . . ?
Si3 C4 Y1 134.1(3) . . ?
C3 C4 Y1 73.7(3) . . ?
C3 C4 Si3 128.8(4) . . ?
C5 C4 Y1 74.1(3) . . ?
C5 C4 Si3 122.5(4) . . ?
C5 C4 C3 104.8(5) . . ?
Y1 C5 H5 118.0 . . ?
C1 C5 Y1 75.1(3) . . ?
C1 C5 H5 123.9 . . ?
C4 C5 Y1 74.5(3) . . ?
C4 C5 C1 112.2(5) . . ?
C4 C5 H5 123.9 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si3 C12 H12A 109.5 . . ?
Si3 C12 H12B 109.5 . . ?
Si3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 Y1 74.92(10) . . ?
C16 C15 C20 126.0 . . ?
C19 C15 Y1 74.57(11) . . ?
C19 C15 C16 108.0 . . ?
C19 C15 C20 126.0 . . ?
C20 C15 Y1 116.57(10) . . ?
C15 C16 Y1 74.15(10) . . ?
C15 C16 C21 126.0 . . ?
C17 C16 Y1 74.93(10) . . ?
C17 C16 C15 108.0 . . ?
C17 C16 C21 126.0 . . ?
C21 C16 Y1 116.97(10) . . ?
C16 C17 Y1 74.26(10) . . ?
C16 C17 C22 126.0 . . ?
C18 C17 Y1 74.39(11) . . ?
C18 C17 C16 108.0 . . ?
C18 C17 C22 126.0 . . ?
C22 C17 Y1 117.32(10) . . ?
C17 C18 Y1 74.82(11) . . ?
C17 C18 C23 126.0 . . ?
C19 C18 Y1 74.11(10) . . ?
C19 C18 C17 108.0 . . ?
C19 C18 C23 126.0 . . ?
C23 C18 Y1 117.12(10) . . ?
C15 C19 Y1 74.46(11) . . ?
C15 C19 C24 126.0 . . ?
C18 C19 Y1 75.00(10) . . ?
C18 C19 C15 108.0 . . ?
C18 C19 C24 126.0 . . ?
C24 C19 Y1 116.67(10) . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 F1 Y1 152.3(14) . . ?
F1 C25 C26 121.4(10) . . ?
F1 C25 C30 118.5(10) . . ?
C26 C25 C30 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 120.0 . . ?
C29 C30 C25 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 F2 Y1 167.7(12) . . ?
F2 C31 C32 120.0(11) . . ?
F2 C31 C36 119.1(11) . . ?
C32 C31 C36 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
O1_2 Al1 F3 101.36(16) . . ?
O1_2 Al1 O1_1 106.0(4) . . ?
O1_2 Al1 O1_3 107.3(6) . . ?
O1_10 Al1 F3 108.2(5) . . ?
O1_10 Al1 O1_2 122.3(5) . . ?
O1_1 Al1 F3 107.0(5) . . ?
O1_1 Al1 O1_3 124.4(8) . . ?
O1_11 Al1 F3 100.1(7) . . ?
O1_11 Al1 O1_2 116.7(7) . . ?
O1_11 Al1 O1_10 105.5(9) . . ?
O1_3 Al1 F3 108.5(6) . . ?
Al1 F3 Al1 180.0 . 2_566 ?
O1_6 Al2 F4 101.2(7) . . ?
O1_6 Al2 O1_4 113.8(8) . . ?
O1_8 Al2 F4 101.1(6) . . ?
O1_8 Al2 O1_9 101.6(8) . . ?
O1_8 Al2 O1_7 111.2(8) . . ?
O1_4 Al2 F4 107.8(7) . . ?
O1_9 Al2 F4 104.7(4) . . ?
O1_5 Al2 F4 108.4(5) . . ?
O1_5 Al2 O1_6 100.1(9) . . ?
O1_5 Al2 O1_4 123.2(9) . . ?
O1_7 Al2 F4 107.5(6) . . ?
O1_7 Al2 O1_9 127.6(7) . . ?
Al2 F4 Al2 180.0 . 2_665 ?
C25A F1A Y1 170.1(11) . . ?
C26A C25A F1A 114.7(13) . . ?
C30A C25A F1A 118.8(13) . . ?
C30A C25A C26A 126.5(12) . . ?
C25A C26A H26A 122.9 . . ?
C25A C26A C27A 114.2(13) . . ?
C27A C26A H26A 122.9 . . ?
C26A C27A H27A 119.1 . . ?
C28A C27A C26A 121.8(15) . . ?
C28A C27A H27A 119.1 . . ?
C27A C28A H28A 119.1 . . ?
C27A C28A C29A 121.8(15) . . ?
C29A C28A H28A 119.1 . . ?
C28A C29A H29A 121.0 . . ?
C28A C29A C30A 118.0(14) . . ?
C30A C29A H29A 121.0 . . ?
C25A C30A C29A 117.4(13) . . ?
C25A C30A H30A 121.3 . . ?
C29A C30A H30A 121.3 . . ?
C31A F2A Y1 156.4(13) . . ?
C32A C31A F2A 115.6(14) . . ?
C36A C31A F2A 116.1(14) . . ?
C36A C31A C32A 127.5(13) . . ?
C31A C32A H32A 123.1 . . ?
C33A C32A C31A 113.8(15) . . ?
C33A C32A H32A 123.1 . . ?
C32A C33A H33A 119.5 . . ?
C34A C33A C32A 121.1(16) . . ?
C34A C33A H33A 119.5 . . ?
C33A C34A H34A 118.8 . . ?
C35A C34A C33A 122.5(15) . . ?
C35A C34A H34A 118.8 . . ?
C34A C35A H35A 120.7 . . ?
C34A C35A C36A 118.7(16) . . ?
C36A C35A H35A 120.7 . . ?
C31A C36A C35A 116.5(15) . . ?
C31A C36A H36A 121.8 . . ?
C35A C36A H36A 121.8 . . ?
C37_2 O1_2 Al1 147.8(4) . . ?
O1_2 C37_2 C38_2 108.4(5) . . ?
O1_2 C37_2 C39_2 110.4(6) . . ?
O1_2 C37_2 C40_2 110.5(5) . . ?
C39_2 C37_2 C38_2 108.8(6) . . ?
C39_2 C37_2 C40_2 107.7(6) . . ?
C40_2 C37_2 C38_2 111.0(6) . . ?
F3_2 C38_2 F5_2 107.7(8) . . ?
F3_2 C38_2 C37_2 111.1(7) . . ?
F4_2 C38_2 F3_2 106.1(7) . . ?
F4_2 C38_2 F5_2 108.6(8) . . ?
F4_2 C38_2 C37_2 111.6(7) . . ?
F5_2 C38_2 C37_2 111.5(6) . . ?
F6_2 C39_2 F7_2 107.1(7) . . ?
F6_2 C39_2 F8_2 106.4(7) . . ?
F6_2 C39_2 C37_2 110.9(6) . . ?
F7_2 C39_2 F8_2 107.7(6) . . ?
F7_2 C39_2 C37_2 112.3(6) . . ?
F8_2 C39_2 C37_2 112.2(7) . . ?
F9_2 C40_2 C37_2 108.6(6) . . ?
F10_2 C40_2 F9_2 108.8(7) . . ?
F10_2 C40_2 F11_2 108.0(7) . . ?
F10_2 C40_2 C37_2 114.5(7) . . ?
F11_2 C40_2 F9_2 106.7(8) . . ?
F11_2 C40_2 C37_2 110.0(6) . . ?
C37_6 O1_6 Al2 147.7(14) . . ?
O1_6 C37_6 C38_6 108.5(11) . . ?
O1_6 C37_6 C39_6 103.5(12) . . ?
O1_6 C37_6 C40_6 109.5(11) . . ?
C39_6 C37_6 C38_6 111.7(11) . . ?
C40_6 C37_6 C38_6 112.4(11) . . ?
C40_6 C37_6 C39_6 110.9(11) . . ?
F3_6 C38_6 C37_6 111.8(14) . . ?
F4_6 C38_6 F3_6 107.2(16) . . ?
F4_6 C38_6 C37_6 108.5(12) . . ?
F5_6 C38_6 F3_6 107.3(15) . . ?
F5_6 C38_6 F4_6 112.6(15) . . ?
F5_6 C38_6 C37_6 109.4(13) . . ?
F6_6 C39_6 C37_6 113.2(12) . . ?
F7_6 C39_6 F6_6 105.2(16) . . ?
F7_6 C39_6 C37_6 113.7(13) . . ?
F8_6 C39_6 F6_6 102.0(13) . . ?
F8_6 C39_6 F7_6 107.8(13) . . ?
F8_6 C39_6 C37_6 113.9(13) . . ?
F9_6 C40_6 F11_6 105.9(14) . . ?
F9_6 C40_6 C37_6 113.3(12) . . ?
F10_6 C40_6 F9_6 112.4(16) . . ?
F10_6 C40_6 F11_6 104.0(15) . . ?
F10_6 C40_6 C37_6 111.8(13) . . ?
F11_6 C40_6 C37_6 108.8(12) . . ?
C37_8 O1_8 Al2 147.5(14) . . ?
O1_8 C37_8 C38_8 110.7(11) . . ?
O1_8 C37_8 C39_8 106.9(10) . . ?
O1_8 C37_8 C40_8 111.0(11) . . ?
C38_8 C37_8 C40_8 109.4(10) . . ?
C39_8 C37_8 C38_8 110.2(9) . . ?
C39_8 C37_8 C40_8 108.6(10) . . ?
F3_8 C38_8 F4_8 105.4(13) . . ?
F3_8 C38_8 F5_8 109.2(11) . . ?
F3_8 C38_8 C37_8 111.0(10) . . ?
F4_8 C38_8 F5_8 109.0(13) . . ?
F4_8 C38_8 C37_8 111.0(11) . . ?
F5_8 C38_8 C37_8 111.1(11) . . ?
F6_8 C39_8 C37_8 111.8(10) . . ?
F7_8 C39_8 F6_8 103.2(12) . . ?
F7_8 C39_8 C37_8 113.1(10) . . ?
F8_8 C39_8 F6_8 109.8(11) . . ?
F8_8 C39_8 F7_8 109.0(12) . . ?
F8_8 C39_8 C37_8 109.8(10) . . ?
F9_8 C40_8 F11_8 104.4(15) . . ?
F9_8 C40_8 C37_8 111.1(12) . . ?
F10_8 C40_8 F9_8 108.8(13) . . ?
F10_8 C40_8 F11_8 106.2(14) . . ?
F10_8 C40_8 C37_8 114.5(13) . . ?
F11_8 C40_8 C37_8 111.2(11) . . ?
C37_4 O1_4 Al2 151.3(15) . . ?
O1_4 C37_4 C38_4 111.2(12) . . ?
O1_4 C37_4 C39_4 108.8(11) . . ?
O1_4 C37_4 C40_4 110.1(11) . . ?
C38_4 C37_4 C40_4 106.5(9) . . ?
C39_4 C37_4 C38_4 111.1(10) . . ?
C39_4 C37_4 C40_4 109.2(10) . . ?
F3_4 C38_4 F4_4 109.0(12) . . ?
F3_4 C38_4 F5_4 106.6(11) . . ?
F3_4 C38_4 C37_4 111.9(10) . . ?
F4_4 C38_4 C37_4 109.7(10) . . ?
F5_4 C38_4 F4_4 107.2(11) . . ?
F5_4 C38_4 C37_4 112.2(11) . . ?
F6_4 C39_4 C37_4 111.2(12) . . ?
F7_4 C39_4 F6_4 108.0(13) . . ?
F7_4 C39_4 C37_4 110.8(11) . . ?
F8_4 C39_4 F6_4 105.2(13) . . ?
F8_4 C39_4 F7_4 110.0(14) . . ?
F8_4 C39_4 C37_4 111.5(11) . . ?
F9_4 C40_4 C37_4 108.1(10) . . ?
F10_4 C40_4 F9_4 108.9(13) . . ?
F10_4 C40_4 F11_4 110.1(12) . . ?
F10_4 C40_4 C37_4 113.5(11) . . ?
F11_4 C40_4 F9_4 105.4(12) . . ?
F11_4 C40_4 C37_4 110.5(11) . . ?
C37_9 O1_9 Al2 152.0(9) . . ?
O1_9 C37_9 C38_9 107.6(10) . . ?
O1_9 C37_9 C39_9 115.1(10) . . ?
O1_9 C37_9 C40_9 106.5(10) . . ?
C38_9 C37_9 C40_9 109.9(10) . . ?
C39_9 C37_9 C38_9 111.6(10) . . ?
C39_9 C37_9 C40_9 105.9(10) . . ?
F3_9 C38_9 F4_9 119.1(13) . . ?
F3_9 C38_9 F5_9 106.0(12) . . ?
F3_9 C38_9 C37_9 104.0(10) . . ?
F4_9 C38_9 C37_9 103.7(11) . . ?
F5_9 C38_9 F4_9 113.7(12) . . ?
F5_9 C38_9 C37_9 109.7(12) . . ?
F6_9 C39_9 C37_9 106.8(12) . . ?
F7_9 C39_9 F6_9 103.9(14) . . ?
F7_9 C39_9 C37_9 112.4(13) . . ?
F8_9 C39_9 F6_9 108.4(15) . . ?
F8_9 C39_9 F7_9 109.4(14) . . ?
F8_9 C39_9 C37_9 115.3(13) . . ?
F9_9 C40_9 F11_9 114.9(14) . . ?
F9_9 C40_9 C37_9 108.8(11) . . ?
F10_9 C40_9 F9_9 106.2(14) . . ?
F10_9 C40_9 F11_9 111.1(14) . . ?
F10_9 C40_9 C37_9 112.8(13) . . ?
F11_9 C40_9 C37_9 103.1(12) . . ?
C37_5 O1_5 Al2 158.6(11) . . ?
O1_5 C37_5 C38_5 112.8(10) . . ?
O1_5 C37_5 C39_5 107.2(10) . . ?
O1_5 C37_5 C40_5 105.9(10) . . ?
C38_5 C37_5 C39_5 109.2(10) . . ?
C38_5 C37_5 C40_5 116.8(11) . . ?
C39_5 C37_5 C40_5 104.2(10) . . ?
F3_5 C38_5 C37_5 112.5(13) . . ?
F4_5 C38_5 F3_5 104.7(15) . . ?
F4_5 C38_5 F5_5 106.9(14) . . ?
F4_5 C38_5 C37_5 113.8(12) . . ?
F5_5 C38_5 F3_5 108.9(15) . . ?
F5_5 C38_5 C37_5 109.7(11) . . ?
F6_5 C39_5 C37_5 106.6(12) . . ?
F7_5 C39_5 F6_5 111.5(14) . . ?
F7_5 C39_5 C37_5 114.8(12) . . ?
F8_5 C39_5 F6_5 99.3(14) . . ?
F8_5 C39_5 F7_5 112.4(13) . . ?
F8_5 C39_5 C37_5 111.0(11) . . ?
F9_5 C40_5 F11_5 105.0(14) . . ?
F9_5 C40_5 C37_5 110.1(13) . . ?
F10_5 C40_5 F9_5 105.8(16) . . ?
F10_5 C40_5 F11_5 110.2(14) . . ?
F10_5 C40_5 C37_5 113.0(13) . . ?
F11_5 C40_5 C37_5 112.2(12) . . ?
C37_7 O1_7 Al2 167.1(14) . . ?
O1_7 C37_7 C38_7 109.6(11) . . ?
O1_7 C37_7 C39_7 108.4(11) . . ?
O1_7 C37_7 C40_7 115.9(11) . . ?
C39_7 C37_7 C38_7 110.1(10) . . ?
C40_7 C37_7 C38_7 110.2(10) . . ?
C40_7 C37_7 C39_7 102.3(10) . . ?
F3_7 C38_7 F4_7 112.4(14) . . ?
F3_7 C38_7 F5_7 108.3(14) . . ?
F3_7 C38_7 C37_7 109.9(11) . . ?
F4_7 C38_7 F5_7 106.2(12) . . ?
F4_7 C38_7 C37_7 110.3(10) . . ?
F5_7 C38_7 C37_7 109.6(11) . . ?
F6_7 C39_7 C37_7 107.6(10) . . ?
F7_7 C39_7 F6_7 112.8(15) . . ?
F7_7 C39_7 F8_7 103.9(15) . . ?
F7_7 C39_7 C37_7 108.9(11) . . ?
F8_7 C39_7 F6_7 103.0(15) . . ?
F8_7 C39_7 C37_7 120.7(14) . . ?
F9_7 C40_7 C37_7 105.7(11) . . ?
F10_7 C40_7 F9_7 113.0(16) . . ?
F10_7 C40_7 F11_7 108.2(14) . . ?
F10_7 C40_7 C37_7 109.5(12) . . ?
F11_7 C40_7 F9_7 105.3(15) . . ?
F11_7 C40_7 C37_7 115.0(12) . . ?
C37_10 O1_10 Al1 157.0(11) . . ?
O1_10 C37_10 C38_10 105.7(9) . . ?
O1_10 C37_10 C39_10 115.7(10) . . ?
O1_10 C37_10 C40_10 107.7(10) . . ?
C38_10 C37_10 C40_10 111.9(9) . . ?
C39_10 C37_10 C38_10 109.2(9) . . ?
C39_10 C37_10 C40_10 106.6(9) . . ?
F3_10 C38_10 F4_10 111.4(14) . . ?
F3_10 C38_10 C37_10 109.0(10) . . ?
F4_10 C38_10 C37_10 109.3(13) . . ?
F5_10 C38_10 F3_10 106.6(13) . . ?
F5_10 C38_10 F4_10 108.0(14) . . ?
F5_10 C38_10 C37_10 112.5(11) . . ?
F6_10 C39_10 C37_10 110.2(11) . . ?
F7_10 C39_10 F6_10 109.3(15) . . ?
F7_10 C39_10 F8_10 107.2(14) . . ?
F7_10 C39_10 C37_10 111.8(11) . . ?
F8_10 C39_10 F6_10 103.9(14) . . ?
F8_10 C39_10 C37_10 114.1(12) . . ?
F9_10 C40_10 F10_10 107.7(13) . . ?
F9_10 C40_10 F11_10 105.4(12) . . ?
F9_10 C40_10 C37_10 113.6(10) . . ?
F10_10 C40_10 F11_10 111.4(12) . . ?
F10_10 C40_10 C37_10 108.2(12) . . ?
F11_10 C40_10 C37_10 110.6(10) . . ?
C37_1 O1_1 Al1 151.9(10) . . ?
O1_1 C37_1 C38_1 107.5(9) . . ?
O1_1 C37_1 C39_1 104.4(9) . . ?
O1_1 C37_1 C40_1 114.1(9) . . ?
C38_1 C37_1 C39_1 112.5(8) . . ?
C38_1 C37_1 C40_1 110.6(9) . . ?
C40_1 C37_1 C39_1 107.8(8) . . ?
F3_1 C38_1 F4_1 109.4(13) . . ?
F3_1 C38_1 F5_1 106.5(12) . . ?
F3_1 C38_1 C37_1 112.5(12) . . ?
F4_1 C38_1 C37_1 111.0(10) . . ?
F5_1 C38_1 F4_1 104.9(13) . . ?
F5_1 C38_1 C37_1 112.2(9) . . ?
F6_1 C39_1 C37_1 107.6(10) . . ?
F7_1 C39_1 F6_1 109.0(13) . . ?
F7_1 C39_1 F8_1 108.5(9) . . ?
F7_1 C39_1 C37_1 112.1(9) . . ?
F8_1 C39_1 F6_1 106.7(11) . . ?
F8_1 C39_1 C37_1 112.7(8) . . ?
F9_1 C40_1 F11_1 106.7(12) . . ?
F9_1 C40_1 C37_1 110.1(9) . . ?
F10_1 C40_1 F9_1 103.9(12) . . ?
F10_1 C40_1 F11_1 109.3(11) . . ?
F10_1 C40_1 C37_1 119.8(11) . . ?
F11_1 C40_1 C37_1 106.3(9) . . ?
C37_11 O1_11 Al1 157.6(16) . . ?
O1_11 C37_11 C38_11 106.3(11) . . ?
O1_11 C37_11 C39_11 111.8(12) . . ?
O1_11 C37_11 C40_11 109.3(12) . . ?
C39_11 C37_11 C38_11 111.4(10) . . ?
C39_11 C37_11 C40_11 108.1(10) . . ?
C40_11 C37_11 C38_11 109.9(10) . . ?
F3_11 C38_11 F4_11 108.8(14) . . ?
F3_11 C38_11 F5_11 107.5(12) . . ?
F3_11 C38_11 C37_11 111.7(13) . . ?
F4_11 C38_11 F5_11 106.9(12) . . ?
F4_11 C38_11 C37_11 110.9(11) . . ?
F5_11 C38_11 C37_11 110.9(11) . . ?
F6_11 C39_11 C37_11 109.0(11) . . ?
F7_11 C39_11 F6_11 106.4(13) . . ?
F7_11 C39_11 C37_11 112.9(13) . . ?
F8_11 C39_11 F6_11 110.0(14) . . ?
F8_11 C39_11 F7_11 105.8(15) . . ?
F8_11 C39_11 C37_11 112.4(12) . . ?
F9_11 C40_11 F11_11 106.7(14) . . ?
F9_11 C40_11 C37_11 108.7(12) . . ?
F10_11 C40_11 F9_11 108.8(13) . . ?
F10_11 C40_11 F11_11 107.6(13) . . ?
F10_11 C40_11 C37_11 114.1(12) . . ?
F11_11 C40_11 C37_11 110.6(12) . . ?
C37_3 O1_3 Al1 151.6(13) . . ?
O1_3 C37_3 C38_3 111.6(10) . . ?
O1_3 C37_3 C39_3 108.6(11) . . ?
O1_3 C37_3 C40_3 114.0(10) . . ?
C38_3 C37_3 C39_3 108.6(9) . . ?
C38_3 C37_3 C40_3 106.5(9) . . ?
C39_3 C37_3 C40_3 107.4(9) . . ?
F3_3 C38_3 F4_3 106.8(11) . . ?
F3_3 C38_3 F5_3 107.6(10) . . ?
F3_3 C38_3 C37_3 112.4(11) . . ?
F4_3 C38_3 C37_3 109.6(9) . . ?
F5_3 C38_3 F4_3 106.1(9) . . ?
F5_3 C38_3 C37_3 113.8(9) . . ?
F6_3 C39_3 C37_3 109.4(9) . . ?
F7_3 C39_3 F6_3 108.4(12) . . ?
F7_3 C39_3 C37_3 110.2(13) . . ?
F8_3 C39_3 F6_3 105.3(10) . . ?
F8_3 C39_3 F7_3 109.1(12) . . ?
F8_3 C39_3 C37_3 114.2(10) . . ?
F9_3 C40_3 F11_3 108.1(11) . . ?
F9_3 C40_3 C37_3 109.0(11) . . ?
F10_3 C40_3 F9_3 109.1(11) . . ?
F10_3 C40_3 F11_3 106.8(11) . . ?
F10_3 C40_3 C37_3 113.9(9) . . ?
F11_3 C40_3 C37_3 109.6(10) . . ?
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
Y1 C1 2.622(5) . ?
Y1 C2 2.616(5) . ?
Y1 C3 2.596(5) . ?
Y1 C4 2.608(6) . ?
Y1 C5 2.603(5) . ?
Y1 C15 2.650(3) . ?
Y1 C16 2.660(3) . ?
Y1 C19 2.652(3) . ?
Y1 F1 2.376(9) . ?
Y1 F2 2.344(9) . ?
Y1 F1A 2.359(8) . ?
Y1 F2A 2.397(9) . ?
Si1 C1 1.877(5) . ?
Si1 C6 1.873(6) . ?
Si1 C7 1.866(7) . ?
Si1 C8 1.864(7) . ?
Si2 C2 1.875(6) . ?
Si2 C9 1.864(7) . ?
Si2 C10 1.866(7) . ?
Si2 C11 1.854(7) . ?
Si3 C4 1.879(6) . ?
Si3 C12 1.865(8) . ?
Si3 C13 1.880(7) . ?
Si3 C14 1.858(9) . ?
C1 C2 1.460(7) . ?
C1 C5 1.410(8) . ?
C2 C3 1.428(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.417(7) . ?
C4 C5 1.410(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.4159(18) . ?
C15 C19 1.4155(18) . ?
C15 C20 1.5046(19) . ?
C16 C17 1.4157(18) . ?
C16 C21 1.5047(19) . ?
C17 C18 1.4157(18) . ?
C17 C22 1.5042(19) . ?
C18 C19 1.4154(18) . ?
C18 C23 1.5047(19) . ?
C19 C24 1.5053(19) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
F1 C25 1.372(10) . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 H26 0.9500 . ?
C26 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
F2 C31 1.381(11) . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
Al1 F3 1.7648(15) . ?
Al1 O1_2 1.701(4) . ?
Al1 O1_10 1.690(9) . ?
Al1 O1_1 1.704(8) . ?
Al1 O1_11 1.648(9) . ?
Al1 O1_3 1.738(9) . ?
Al2 F4 1.7654(14) . ?
Al2 O1_6 1.668(9) . ?
Al2 O1_8 1.689(9) . ?
Al2 O1_4 1.696(9) . ?
Al2 O1_9 1.743(10) . ?
Al2 O1_5 1.645(10) . ?
Al2 O1_7 1.698(9) . ?
F1A C25A 1.393(12) . ?
C25A C26A 1.367(15) . ?
C25A C30A 1.364(15) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.382(16) . ?
C27A H27A 0.9500 . ?
C27A C28A 1.367(16) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.375(16) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.386(15) . ?
C30A H30A 0.9500 . ?
F2A C31A 1.422(13) . ?
C31A C32A 1.388(16) . ?
C31A C36A 1.358(16) . ?
C32A H32A 0.9500 . ?
C32A C33A 1.383(15) . ?
C33A H33A 0.9500 . ?
C33A C34A 1.374(17) . ?
C34A H34A 0.9500 . ?
C34A C35A 1.373(17) . ?
C35A H35A 0.9500 . ?
C35A C36A 1.390(16) . ?
C36A H36A 0.9500 . ?
F3_2 C38_2 1.325(10) . ?
F4_2 C38_2 1.319(9) . ?
F5_2 C38_2 1.340(9) . ?
F6_2 C39_2 1.315(9) . ?
F7_2 C39_2 1.324(8) . ?
F8_2 C39_2 1.336(9) . ?
F9_2 C40_2 1.367(10) . ?
F10_2 C40_2 1.304(9) . ?
F11_2 C40_2 1.332(8) . ?
O1_2 C37_2 1.350(7) . ?
C37_2 C38_2 1.544(8) . ?
C37_2 C39_2 1.537(9) . ?
C37_2 C40_2 1.539(9) . ?
F3_6 C38_6 1.337(14) . ?
F4_6 C38_6 1.330(14) . ?
F5_6 C38_6 1.328(13) . ?
F6_6 C39_6 1.379(15) . ?
F7_6 C39_6 1.313(14) . ?
F8_6 C39_6 1.306(14) . ?
F9_6 C40_6 1.349(14) . ?
F10_6 C40_6 1.315(14) . ?
F11_6 C40_6 1.355(15) . ?
O1_6 C37_6 1.345(12) . ?
C37_6 C38_6 1.551(13) . ?
C37_6 C39_6 1.539(13) . ?
C37_6 C40_6 1.538(13) . ?
F3_8 C38_8 1.296(12) . ?
F4_8 C38_8 1.329(14) . ?
F5_8 C38_8 1.333(12) . ?
F6_8 C39_8 1.353(12) . ?
F7_8 C39_8 1.320(13) . ?
F8_8 C39_8 1.318(13) . ?
F9_8 C40_8 1.350(14) . ?
F10_8 C40_8 1.311(13) . ?
F11_8 C40_8 1.351(14) . ?
O1_8 C37_8 1.358(11) . ?
C37_8 C38_8 1.538(12) . ?
C37_8 C39_8 1.531(12) . ?
C37_8 C40_8 1.549(13) . ?
F3_4 C38_4 1.308(12) . ?
F4_4 C38_4 1.337(12) . ?
F5_4 C38_4 1.326(13) . ?
F6_4 C39_4 1.369(13) . ?
F7_4 C39_4 1.321(14) . ?
F8_4 C39_4 1.306(13) . ?
F9_4 C40_4 1.343(14) . ?
F10_4 C40_4 1.308(12) . ?
F11_4 C40_4 1.340(13) . ?
O1_4 C37_4 1.353(11) . ?
C37_4 C38_4 1.534(12) . ?
C37_4 C39_4 1.528(13) . ?
C37_4 C40_4 1.552(12) . ?
F3_9 C38_9 1.294(13) . ?
F4_9 C38_9 1.422(13) . ?
F5_9 C38_9 1.320(12) . ?
F6_9 C39_9 1.398(14) . ?
F7_9 C39_9 1.323(13) . ?
F8_9 C39_9 1.302(14) . ?
F9_9 C40_9 1.371(13) . ?
F10_9 C40_9 1.267(13) . ?
F11_9 C40_9 1.400(13) . ?
O1_9 C37_9 1.341(11) . ?
C37_9 C38_9 1.550(13) . ?
C37_9 C39_9 1.515(13) . ?
C37_9 C40_9 1.575(13) . ?
F3_5 C38_5 1.350(14) . ?
F4_5 C38_5 1.329(14) . ?
F5_5 C38_5 1.346(13) . ?
F6_5 C39_5 1.372(14) . ?
F7_5 C39_5 1.314(12) . ?
F8_5 C39_5 1.293(13) . ?
F9_5 C40_5 1.348(14) . ?
F10_5 C40_5 1.253(13) . ?
F11_5 C40_5 1.421(14) . ?
O1_5 C37_5 1.343(11) . ?
C37_5 C38_5 1.508(12) . ?
C37_5 C39_5 1.526(13) . ?
C37_5 C40_5 1.552(13) . ?
F3_7 C38_7 1.311(13) . ?
F4_7 C38_7 1.323(13) . ?
F5_7 C38_7 1.328(14) . ?
F6_7 C39_7 1.370(14) . ?
F7_7 C39_7 1.295(14) . ?
F8_7 C39_7 1.296(13) . ?
F9_7 C40_7 1.335(14) . ?
F10_7 C40_7 1.318(13) . ?
F11_7 C40_7 1.321(13) . ?
O1_7 C37_7 1.323(11) . ?
C37_7 C38_7 1.552(12) . ?
C37_7 C39_7 1.539(13) . ?
C37_7 C40_7 1.537(13) . ?
F3_10 C38_10 1.314(13) . ?
F4_10 C38_10 1.331(14) . ?
F5_10 C38_10 1.311(12) . ?
F6_10 C39_10 1.350(13) . ?
F7_10 C39_10 1.318(13) . ?
F8_10 C39_10 1.318(13) . ?
F9_10 C40_10 1.324(13) . ?
F10_10 C40_10 1.332(13) . ?
F11_10 C40_10 1.349(13) . ?
O1_10 C37_10 1.340(11) . ?
C37_10 C38_10 1.544(12) . ?
C37_10 C39_10 1.529(12) . ?
C37_10 C40_10 1.550(12) . ?
F3_1 C38_1 1.312(13) . ?
F4_1 C38_1 1.338(13) . ?
F5_1 C38_1 1.320(11) . ?
F6_1 C39_1 1.355(13) . ?
F7_1 C39_1 1.313(11) . ?
F8_1 C39_1 1.313(11) . ?
F9_1 C40_1 1.344(12) . ?
F10_1 C40_1 1.290(12) . ?
F11_1 C40_1 1.385(13) . ?
O1_1 C37_1 1.356(10) . ?
C37_1 C38_1 1.524(11) . ?
C37_1 C39_1 1.544(11) . ?
C37_1 C40_1 1.536(12) . ?
F3_11 C38_11 1.316(12) . ?
F4_11 C38_11 1.328(13) . ?
F5_11 C38_11 1.332(12) . ?
F6_11 C39_11 1.349(14) . ?
F7_11 C39_11 1.326(12) . ?
F8_11 C39_11 1.308(13) . ?
F9_11 C40_11 1.349(13) . ?
F10_11 C40_11 1.310(13) . ?
F11_11 C40_11 1.352(13) . ?
O1_11 C37_11 1.332(11) . ?
C37_11 C38_11 1.545(12) . ?
C37_11 C39_11 1.539(12) . ?
C37_11 C40_11 1.542(12) . ?
F3_3 C38_3 1.318(11) . ?
F4_3 C38_3 1.336(11) . ?
F5_3 C38_3 1.335(12) . ?
F6_3 C39_3 1.359(11) . ?
F7_3 C39_3 1.315(12) . ?
F8_3 C39_3 1.313(12) . ?
F9_3 C40_3 1.342(12) . ?
F10_3 C40_3 1.324(12) . ?
F11_3 C40_3 1.344(12) . ?
O1_3 C37_3 1.366(11) . ?
C37_3 C38_3 1.545(11) . ?
C37_3 C39_3 1.547(11) . ?
C37_3 C40_3 1.552(12) . ?
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
Y1 C1 C2 Si2 124.9(5) . . . . ?
Y1 C1 C2 C3 -66.9(4) . . . . ?
Y1 C1 C5 C4 66.0(4) . . . . ?
Y1 C2 C3 C4 -66.6(4) . . . . ?
Y1 C3 C4 Si3 134.0(5) . . . . ?
Y1 C3 C4 C5 -68.1(4) . . . . ?
Y1 C4 C5 C1 -66.3(4) . . . . ?
Y1 C15 C16 C17 -67.87(11) . . . . ?
Y1 C15 C16 C21 112.12(11) . . . . ?
Y1 C15 C19 C18 68.10(10) . . . . ?
Y1 C15 C19 C24 -111.94(10) . . . . ?
Y1 C16 C17 C18 -67.33(10) . . . . ?
Y1 C16 C17 C22 112.62(10) . . . . ?
Y1 C17 C18 C19 -67.26(10) . . . . ?
Y1 C17 C18 C23 112.75(10) . . . . ?
Y1 C18 C19 C15 -67.73(11) . . . . ?
Y1 C18 C19 C24 112.31(11) . . . . ?
Y1 F1 C25 C26 -112(2) . . . . ?
Y1 F1 C25 C30 65(3) . . . . ?
Y1 F2 C31 C32 -172(7) . . . . ?
Y1 F2 C31 C36 19(10) . . . . ?
Y1 F2A C31A C32A 62(4) . . . . ?
Y1 F2A C31A C36A -128(3) . . . . ?
Si1 C1 C2 Y1 -131.9(5) . . . . ?
Si1 C1 C2 Si2 -7.0(9) . . . . ?
Si1 C1 C2 C3 161.2(4) . . . . ?
Si1 C1 C5 Y1 128.7(4) . . . . ?
Si1 C1 C5 C4 -165.3(4) . . . . ?
Si2 C2 C3 Y1 -123.1(4) . . . . ?
Si2 C2 C3 C4 170.3(4) . . . . ?
Si3 C4 C5 Y1 -132.5(4) . . . . ?
Si3 C4 C5 C1 161.1(4) . . . . ?
C1 C2 C3 Y1 67.4(4) . . . . ?
C1 C2 C3 C4 0.8(6) . . . . ?
C2 C1 C5 Y1 -67.0(4) . . . . ?
C2 C1 C5 C4 -1.0(6) . . . . ?
C2 C3 C4 Y1 66.7(4) . . . . ?
C2 C3 C4 Si3 -159.3(4) . . . . ?
C2 C3 C4 C5 -1.4(6) . . . . ?
C3 C4 C5 Y1 67.9(4) . . . . ?
C3 C4 C5 C1 1.5(6) . . . . ?
C5 C1 C2 Y1 67.0(4) . . . . ?
C5 C1 C2 Si2 -168.1(4) . . . . ?
C5 C1 C2 C3 0.1(6) . . . . ?
C6 Si1 C1 Y1 168.8(4) . . . . ?
C6 Si1 C1 C2 -83.4(6) . . . . ?
C6 Si1 C1 C5 75.8(5) . . . . ?
C7 Si1 C1 Y1 54.1(4) . . . . ?
C7 Si1 C1 C2 161.9(5) . . . . ?
C7 Si1 C1 C5 -39.0(5) . . . . ?
C8 Si1 C1 Y1 -67.7(4) . . . . ?
C8 Si1 C1 C2 40.0(7) . . . . ?
C8 Si1 C1 C5 -160.8(5) . . . . ?
C9 Si2 C2 Y1 156.1(3) . . . . ?
C9 Si2 C2 C1 55.0(6) . . . . ?
C9 Si2 C2 C3 -111.5(5) . . . . ?
C10 Si2 C2 Y1 34.1(4) . . . . ?
C10 Si2 C2 C1 -66.9(6) . . . . ?
C10 Si2 C2 C3 126.5(5) . . . . ?
C11 Si2 C2 Y1 -86.3(4) . . . . ?
C11 Si2 C2 C1 172.6(5) . . . . ?
C11 Si2 C2 C3 6.1(6) . . . . ?
C12 Si3 C4 Y1 -154.5(5) . . . . ?
C12 Si3 C4 C3 99.4(6) . . . . ?
C12 Si3 C4 C5 -55.0(6) . . . . ?
C13 Si3 C4 Y1 84.8(5) . . . . ?
C13 Si3 C4 C3 -21.3(6) . . . . ?
C13 Si3 C4 C5 -175.7(5) . . . . ?
C14 Si3 C4 Y1 -39.1(5) . . . . ?
C14 Si3 C4 C3 -145.3(6) . . . . ?
C14 Si3 C4 C5 60.4(6) . . . . ?
C15 C16 C17 Y1 67.35(10) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C22 180.0 . . . . ?
C16 C15 C19 Y1 -68.09(10) . . . . ?
C16 C15 C19 C18 0.0 . . . . ?
C16 C15 C19 C24 180.0 . . . . ?
C16 C17 C18 Y1 67.24(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C23 180.0 . . . . ?
C17 C18 C19 Y1 67.74(11) . . . . ?
C17 C18 C19 C15 0.0 . . . . ?
C17 C18 C19 C24 -180.0 . . . . ?
C19 C15 C16 Y1 67.85(11) . . . . ?
C19 C15 C16 C17 0.0 . . . . ?
C19 C15 C16 C21 180.0 . . . . ?
C20 C15 C16 Y1 -112.13(11) . . . . ?
C20 C15 C16 C17 180.0 . . . . ?
C20 C15 C16 C21 0.0 . . . . ?
C20 C15 C19 Y1 111.90(10) . . . . ?
C20 C15 C19 C18 180.0 . . . . ?
C20 C15 C19 C24 0.0 . . . . ?
C21 C16 C17 Y1 -112.64(10) . . . . ?
C21 C16 C17 C18 -180.0 . . . . ?
C21 C16 C17 C22 0.0 . . . . ?
C22 C17 C18 Y1 -112.71(10) . . . . ?
C22 C17 C18 C19 -180.0 . . . . ?
C22 C17 C18 C23 0.0 . . . . ?
C23 C18 C19 Y1 -112.28(11) . . . . ?
C23 C18 C19 C15 180.0 . . . . ?
C23 C18 C19 C24 0.0 . . . . ?
F1 C25 C26 C27 177(2) . . . . ?
F1 C25 C30 C29 -177(2) . . . . ?
C25 C26 C27 C28 0.0 . . . . ?
C26 C25 C30 C29 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C25 0.0 . . . . ?
C30 C25 C26 C27 0.0 . . . . ?
F2 C31 C32 C33 -169(3) . . . . ?
F2 C31 C36 C35 169(3) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C31 C36 C35 0.0 . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C31 0.0 . . . . ?
C36 C31 C32 C33 0.0 . . . . ?
Al1 O1_2 C37_2 C38_2 -154.3(7) . . . . ?
Al1 O1_2 C37_2 C39_2 86.6(9) . . . . ?
Al1 O1_2 C37_2 C40_2 -32.5(11) . . . . ?
Al1 O1_10 C37_10 C38_10 -178(3) . . . . ?
Al1 O1_10 C37_10 C39_10 61(3) . . . . ?
Al1 O1_10 C37_10 C40_10 -58(3) . . . . ?
Al1 O1_1 C37_1 C38_1 -155.4(19) . . . . ?
Al1 O1_1 C37_1 C39_1 85(2) . . . . ?
Al1 O1_1 C37_1 C40_1 -32(3) . . . . ?
Al1 O1_11 C37_11 C38_11 134(4) . . . . ?
Al1 O1_11 C37_11 C39_11 12(4) . . . . ?
Al1 O1_11 C37_11 C40_11 -108(4) . . . . ?
Al1 O1_3 C37_3 C38_3 -162(2) . . . . ?
Al1 O1_3 C37_3 C39_3 78(3) . . . . ?
Al1 O1_3 C37_3 C40_3 -42(3) . . . . ?
F3 Al1 O1_2 C37_2 -168.4(8) . . . . ?
F3 Al1 O1_10 C37_10 30(3) . . . . ?
F3 Al1 O1_1 C37_1 -43(2) . . . . ?
F3 Al1 O1_11 C37_11 162(4) . . . . ?
F3 Al1 O1_3 C37_3 91(3) . . . . ?
Al2 O1_6 C37_6 C38_6 170(2) . . . . ?
Al2 O1_6 C37_6 C39_6 52(3) . . . . ?
Al2 O1_6 C37_6 C40_6 -67(3) . . . . ?
Al2 O1_8 C37_8 C38_8 -13(3) . . . . ?
Al2 O1_8 C37_8 C39_8 -133(2) . . . . ?
Al2 O1_8 C37_8 C40_8 109(3) . . . . ?
Al2 O1_4 C37_4 C38_4 70(3) . . . . ?
Al2 O1_4 C37_4 C39_4 -52(3) . . . . ?
Al2 O1_4 C37_4 C40_4 -172(3) . . . . ?
Al2 O1_9 C37_9 C38_9 169.9(16) . . . . ?
Al2 O1_9 C37_9 C39_9 45(2) . . . . ?
Al2 O1_9 C37_9 C40_9 -72(2) . . . . ?
Al2 O1_5 C37_5 C38_5 -159(3) . . . . ?
Al2 O1_5 C37_5 C39_5 81(3) . . . . ?
Al2 O1_5 C37_5 C40_5 -30(4) . . . . ?
Al2 O1_7 C37_7 C38_7 79(6) . . . . ?
Al2 O1_7 C37_7 C39_7 -41(6) . . . . ?
Al2 O1_7 C37_7 C40_7 -156(6) . . . . ?
F4 Al2 O1_6 C37_6 162(3) . . . . ?
F4 Al2 O1_8 C37_8 175(3) . . . . ?
F4 Al2 O1_4 C37_4 106(3) . . . . ?
F4 Al2 O1_9 C37_9 51(2) . . . . ?
F4 Al2 O1_5 C37_5 -14(3) . . . . ?
F4 Al2 O1_7 C37_7 -100(6) . . . . ?
F1A C25A C26A C27A 179(2) . . . . ?
F1A C25A C30A C29A -175(2) . . . . ?
C25A C26A C27A C28A 1(3) . . . . ?
C26A C25A C30A C29A 6(3) . . . . ?
C26A C27A C28A C29A -3(4) . . . . ?
C27A C28A C29A C30A 6(4) . . . . ?
C28A C29A C30A C25A -8(3) . . . . ?
C30A C25A C26A C27A -2(3) . . . . ?
F2A C31A C32A C33A 169(2) . . . . ?
F2A C31A C36A C35A -168(3) . . . . ?
C31A C32A C33A C34A -2(3) . . . . ?
C32A C31A C36A C35A 1(3) . . . . ?
C32A C33A C34A C35A 3(4) . . . . ?
C33A C34A C35A C36A -2(4) . . . . ?
C34A C35A C36A C31A 0(3) . . . . ?
C36A C31A C32A C33A 0(3) . . . . ?
O1_2 Al1 O1_10 C37_10 -86(3) . . . . ?
O1_2 Al1 O1_1 C37_1 -150(2) . . . . ?
O1_2 Al1 O1_11 C37_11 -90(4) . . . . ?
O1_2 Al1 O1_3 C37_3 -160(3) . . . . ?
O1_2 C37_2 C38_2 F3_2 45.0(8) . . . . ?
O1_2 C37_2 C38_2 F4_2 -73.3(8) . . . . ?
O1_2 C37_2 C38_2 F5_2 165.1(8) . . . . ?
O1_2 C37_2 C39_2 F6_2 44.8(8) . . . . ?
O1_2 C37_2 C39_2 F7_2 -74.9(8) . . . . ?
O1_2 C37_2 C39_2 F8_2 163.6(6) . . . . ?
O1_2 C37_2 C40_2 F9_2 -74.7(8) . . . . ?
O1_2 C37_2 C40_2 F10_2 163.4(7) . . . . ?
O1_2 C37_2 C40_2 F11_2 41.6(9) . . . . ?
C38_2 C37_2 C39_2 F6_2 -74.0(8) . . . . ?
C38_2 C37_2 C39_2 F7_2 166.3(7) . . . . ?
C38_2 C37_2 C39_2 F8_2 44.8(8) . . . . ?
C38_2 C37_2 C40_2 F9_2 45.5(9) . . . . ?
C38_2 C37_2 C40_2 F10_2 -76.3(9) . . . . ?
C38_2 C37_2 C40_2 F11_2 161.9(7) . . . . ?
C39_2 C37_2 C38_2 F3_2 165.1(6) . . . . ?
C39_2 C37_2 C38_2 F4_2 46.9(8) . . . . ?
C39_2 C37_2 C38_2 F5_2 -74.8(10) . . . . ?
C39_2 C37_2 C40_2 F9_2 164.6(6) . . . . ?
C39_2 C37_2 C40_2 F10_2 42.7(9) . . . . ?
C39_2 C37_2 C40_2 F11_2 -79.0(8) . . . . ?
C40_2 C37_2 C38_2 F3_2 -76.5(8) . . . . ?
C40_2 C37_2 C38_2 F4_2 165.2(7) . . . . ?
C40_2 C37_2 C38_2 F5_2 43.6(10) . . . . ?
C40_2 C37_2 C39_2 F6_2 165.6(6) . . . . ?
C40_2 C37_2 C39_2 F7_2 45.9(8) . . . . ?
C40_2 C37_2 C39_2 F8_2 -75.6(8) . . . . ?
O1_6 Al2 O1_4 C37_4 -142(3) . . . . ?
O1_6 Al2 O1_5 C37_5 -119(3) . . . . ?
O1_6 C37_6 C38_6 F3_6 76.0(17) . . . . ?
O1_6 C37_6 C38_6 F4_6 -42.0(17) . . . . ?
O1_6 C37_6 C38_6 F5_6 -165.2(17) . . . . ?
O1_6 C37_6 C39_6 F6_6 -45.8(16) . . . . ?
O1_6 C37_6 C39_6 F7_6 74.2(17) . . . . ?
O1_6 C37_6 C39_6 F8_6 -161.8(14) . . . . ?
O1_6 C37_6 C40_6 F9_6 -37.7(19) . . . . ?
O1_6 C37_6 C40_6 F10_6 -165.9(19) . . . . ?
O1_6 C37_6 C40_6 F11_6 79.8(16) . . . . ?
C38_6 C37_6 C39_6 F6_6 -162.3(14) . . . . ?
C38_6 C37_6 C39_6 F7_6 -42.3(18) . . . . ?
C38_6 C37_6 C39_6 F8_6 81.7(15) . . . . ?
C38_6 C37_6 C40_6 F9_6 83.0(16) . . . . ?
C38_6 C37_6 C40_6 F10_6 -45(2) . . . . ?
C38_6 C37_6 C40_6 F11_6 -159.6(13) . . . . ?
C39_6 C37_6 C38_6 F3_6 -170.6(13) . . . . ?
C39_6 C37_6 C38_6 F4_6 71.4(15) . . . . ?
C39_6 C37_6 C38_6 F5_6 -51.8(18) . . . . ?
C39_6 C37_6 C40_6 F9_6 -151.3(14) . . . . ?
C39_6 C37_6 C40_6 F10_6 80.5(19) . . . . ?
C39_6 C37_6 C40_6 F11_6 -33.8(16) . . . . ?
C40_6 C37_6 C38_6 F3_6 -45.2(17) . . . . ?
C40_6 C37_6 C38_6 F4_6 -163.2(14) . . . . ?
C40_6 C37_6 C38_6 F5_6 73.6(18) . . . . ?
C40_6 C37_6 C39_6 F6_6 71.5(16) . . . . ?
C40_6 C37_6 C39_6 F7_6 -168.5(15) . . . . ?
C40_6 C37_6 C39_6 F8_6 -44.5(17) . . . . ?
O1_8 Al2 O1_9 C37_9 156(2) . . . . ?
O1_8 Al2 O1_7 C37_7 150(6) . . . . ?
O1_8 C37_8 C38_8 F3_8 42.0(17) . . . . ?
O1_8 C37_8 C38_8 F4_8 -74.9(14) . . . . ?
O1_8 C37_8 C38_8 F5_8 163.6(14) . . . . ?
O1_8 C37_8 C39_8 F6_8 162.8(14) . . . . ?
O1_8 C37_8 C39_8 F7_8 46.8(16) . . . . ?
O1_8 C37_8 C39_8 F8_8 -75.1(15) . . . . ?
O1_8 C37_8 C40_8 F9_8 -70.7(16) . . . . ?
O1_8 C37_8 C40_8 F10_8 165.5(15) . . . . ?
O1_8 C37_8 C40_8 F11_8 45.1(17) . . . . ?
C38_8 C37_8 C39_8 F6_8 42.4(15) . . . . ?
C38_8 C37_8 C39_8 F7_8 -73.6(14) . . . . ?
C38_8 C37_8 C39_8 F8_8 164.5(11) . . . . ?
C38_8 C37_8 C40_8 F9_8 51.7(15) . . . . ?
C38_8 C37_8 C40_8 F10_8 -72.0(16) . . . . ?
C38_8 C37_8 C40_8 F11_8 167.6(12) . . . . ?
C39_8 C37_8 C38_8 F3_8 160.0(12) . . . . ?
C39_8 C37_8 C38_8 F4_8 43.1(13) . . . . ?
C39_8 C37_8 C38_8 F5_8 -78.4(14) . . . . ?
C39_8 C37_8 C40_8 F9_8 172.1(13) . . . . ?
C39_8 C37_8 C40_8 F10_8 48.3(16) . . . . ?
C39_8 C37_8 C40_8 F11_8 -72.1(15) . . . . ?
C40_8 C37_8 C38_8 F3_8 -80.6(14) . . . . ?
C40_8 C37_8 C38_8 F4_8 162.5(11) . . . . ?
C40_8 C37_8 C38_8 F5_8 41.0(15) . . . . ?
C40_8 C37_8 C39_8 F6_8 -77.4(14) . . . . ?
C40_8 C37_8 C39_8 F7_8 166.6(12) . . . . ?
C40_8 C37_8 C39_8 F8_8 44.7(14) . . . . ?
O1_4 Al2 O1_6 C37_6 47(3) . . . . ?
O1_4 Al2 O1_5 C37_5 113(3) . . . . ?
O1_4 C37_4 C38_4 F3_4 73.5(15) . . . . ?
O1_4 C37_4 C38_4 F4_4 -47.6(16) . . . . ?
O1_4 C37_4 C38_4 F5_4 -166.7(12) . . . . ?
O1_4 C37_4 C39_4 F6_4 -160.6(15) . . . . ?
O1_4 C37_4 C39_4 F7_4 79.3(16) . . . . ?
O1_4 C37_4 C39_4 F8_4 -43.6(17) . . . . ?
O1_4 C37_4 C40_4 F9_4 -44.5(15) . . . . ?
O1_4 C37_4 C40_4 F10_4 -165.3(15) . . . . ?
O1_4 C37_4 C40_4 F11_4 70.5(16) . . . . ?
C38_4 C37_4 C39_4 F6_4 76.8(15) . . . . ?
C38_4 C37_4 C39_4 F7_4 -43.4(15) . . . . ?
C38_4 C37_4 C39_4 F8_4 -166.2(12) . . . . ?
C38_4 C37_4 C40_4 F9_4 76.2(12) . . . . ?
C38_4 C37_4 C40_4 F10_4 -44.6(16) . . . . ?
C38_4 C37_4 C40_4 F11_4 -168.9(12) . . . . ?
C39_4 C37_4 C38_4 F3_4 -165.2(11) . . . . ?
C39_4 C37_4 C38_4 F4_4 73.7(14) . . . . ?
C39_4 C37_4 C38_4 F5_4 -45.4(14) . . . . ?
C39_4 C37_4 C40_4 F9_4 -163.8(11) . . . . ?
C39_4 C37_4 C40_4 F10_4 75.4(15) . . . . ?
C39_4 C37_4 C40_4 F11_4 -48.9(14) . . . . ?
C40_4 C37_4 C38_4 F3_4 -46.4(14) . . . . ?
C40_4 C37_4 C38_4 F4_4 -167.6(12) . . . . ?
C40_4 C37_4 C38_4 F5_4 73.3(13) . . . . ?
C40_4 C37_4 C39_4 F6_4 -40.4(15) . . . . ?
C40_4 C37_4 C39_4 F7_4 -160.6(12) . . . . ?
C40_4 C37_4 C39_4 F8_4 76.6(14) . . . . ?
O1_9 Al2 O1_8 C37_8 67(3) . . . . ?
O1_9 Al2 O1_7 C37_7 25(6) . . . . ?
O1_9 C37_9 C38_9 F3_9 70.6(12) . . . . ?
O1_9 C37_9 C38_9 F4_9 -54.6(13) . . . . ?
O1_9 C37_9 C38_9 F5_9 -176.4(12) . . . . ?
O1_9 C37_9 C39_9 F6_9 82.3(15) . . . . ?
O1_9 C37_9 C39_9 F7_9 -164.4(14) . . . . ?
O1_9 C37_9 C39_9 F8_9 -38.1(18) . . . . ?
O1_9 C37_9 C40_9 F9_9 -40.9(14) . . . . ?
O1_9 C37_9 C40_9 F10_9 -158.6(15) . . . . ?
O1_9 C37_9 C40_9 F11_9 81.5(14) . . . . ?
C38_9 C37_9 C39_9 F6_9 -40.8(15) . . . . ?
C38_9 C37_9 C39_9 F7_9 72.6(16) . . . . ?
C38_9 C37_9 C39_9 F8_9 -161.2(14) . . . . ?
C38_9 C37_9 C40_9 F9_9 75.4(14) . . . . ?
C38_9 C37_9 C40_9 F10_9 -42.2(17) . . . . ?
C38_9 C37_9 C40_9 F11_9 -162.2(12) . . . . ?
C39_9 C37_9 C38_9 F3_9 -162.2(11) . . . . ?
C39_9 C37_9 C38_9 F4_9 72.6(13) . . . . ?
C39_9 C37_9 C38_9 F5_9 -49.2(15) . . . . ?
C39_9 C37_9 C40_9 F9_9 -163.9(12) . . . . ?
C39_9 C37_9 C40_9 F10_9 78.5(17) . . . . ?
C39_9 C37_9 C40_9 F11_9 -41.5(14) . . . . ?
C40_9 C37_9 C38_9 F3_9 -45.0(13) . . . . ?
C40_9 C37_9 C38_9 F4_9 -170.2(11) . . . . ?
C40_9 C37_9 C38_9 F5_9 68.0(14) . . . . ?
C40_9 C37_9 C39_9 F6_9 -160.4(13) . . . . ?
C40_9 C37_9 C39_9 F7_9 -47.0(16) . . . . ?
C40_9 C37_9 C39_9 F8_9 79.2(16) . . . . ?
O1_5 Al2 O1_6 C37_6 -86(3) . . . . ?
O1_5 Al2 O1_4 C37_4 -21(4) . . . . ?
O1_5 C37_5 C38_5 F3_5 59.3(19) . . . . ?
O1_5 C37_5 C38_5 F4_5 -59.6(18) . . . . ?
O1_5 C37_5 C38_5 F5_5 -179.4(14) . . . . ?
O1_5 C37_5 C39_5 F6_5 72.1(15) . . . . ?
O1_5 C37_5 C39_5 F7_5 -163.8(14) . . . . ?
O1_5 C37_5 C39_5 F8_5 -35.0(16) . . . . ?
O1_5 C37_5 C40_5 F9_5 -41.4(18) . . . . ?
O1_5 C37_5 C40_5 F10_5 -159.5(16) . . . . ?
O1_5 C37_5 C40_5 F11_5 75.1(15) . . . . ?
C38_5 C37_5 C39_5 F6_5 -50.4(15) . . . . ?
C38_5 C37_5 C39_5 F7_5 73.7(15) . . . . ?
C38_5 C37_5 C39_5 F8_5 -157.5(13) . . . . ?
C38_5 C37_5 C40_5 F9_5 85.1(17) . . . . ?
C38_5 C37_5 C40_5 F10_5 -32.9(19) . . . . ?
C38_5 C37_5 C40_5 F11_5 -158.3(13) . . . . ?
C39_5 C37_5 C38_5 F3_5 178.3(16) . . . . ?
C39_5 C37_5 C38_5 F4_5 59.4(17) . . . . ?
C39_5 C37_5 C38_5 F5_5 -60.3(16) . . . . ?
C39_5 C37_5 C40_5 F9_5 -154.3(15) . . . . ?
C39_5 C37_5 C40_5 F10_5 87.6(16) . . . . ?
C39_5 C37_5 C40_5 F11_5 -37.8(15) . . . . ?
C40_5 C37_5 C38_5 F3_5 -63.8(19) . . . . ?
C40_5 C37_5 C38_5 F4_5 177.3(15) . . . . ?
C40_5 C37_5 C38_5 F5_5 57.5(17) . . . . ?
C40_5 C37_5 C39_5 F6_5 -175.9(14) . . . . ?
C40_5 C37_5 C39_5 F7_5 -51.8(15) . . . . ?
C40_5 C37_5 C39_5 F8_5 77.0(15) . . . . ?
O1_7 Al2 O1_8 C37_8 -71(3) . . . . ?
O1_7 Al2 O1_9 C37_9 -75(2) . . . . ?
O1_7 C37_7 C38_7 F3_7 77.5(18) . . . . ?
O1_7 C37_7 C38_7 F4_7 -47.0(16) . . . . ?
O1_7 C37_7 C38_7 F5_7 -163.6(14) . . . . ?
O1_7 C37_7 C39_7 F6_7 -39.0(17) . . . . ?
O1_7 C37_7 C39_7 F7_7 83.6(16) . . . . ?
O1_7 C37_7 C39_7 F8_7 -156.5(19) . . . . ?
O1_7 C37_7 C40_7 F9_7 -68.2(18) . . . . ?
O1_7 C37_7 C40_7 F10_7 169.7(15) . . . . ?
O1_7 C37_7 C40_7 F11_7 47.6(19) . . . . ?
C38_7 C37_7 C39_7 F6_7 -158.9(14) . . . . ?
C38_7 C37_7 C39_7 F7_7 -36.3(16) . . . . ?
C38_7 C37_7 C39_7 F8_7 84(2) . . . . ?
C38_7 C37_7 C40_7 F9_7 57.0(16) . . . . ?
C38_7 C37_7 C40_7 F10_7 -65.1(16) . . . . ?
C38_7 C37_7 C40_7 F11_7 172.7(14) . . . . ?
C39_7 C37_7 C38_7 F3_7 -163.4(15) . . . . ?
C39_7 C37_7 C38_7 F4_7 72.2(14) . . . . ?
C39_7 C37_7 C38_7 F5_7 -44.4(15) . . . . ?
C39_7 C37_7 C40_7 F9_7 174.1(14) . . . . ?
C39_7 C37_7 C40_7 F10_7 52.0(16) . . . . ?
C39_7 C37_7 C40_7 F11_7 -70.1(16) . . . . ?
C40_7 C37_7 C38_7 F3_7 -51.2(17) . . . . ?
C40_7 C37_7 C38_7 F4_7 -175.6(12) . . . . ?
C40_7 C37_7 C38_7 F5_7 67.7(14) . . . . ?
C40_7 C37_7 C39_7 F6_7 83.9(15) . . . . ?
C40_7 C37_7 C39_7 F7_7 -153.5(14) . . . . ?
C40_7 C37_7 C39_7 F8_7 -34(2) . . . . ?
O1_10 Al1 O1_2 C37_2 -48.1(11) . . . . ?
O1_10 Al1 O1_11 C37_11 50(4) . . . . ?
O1_10 C37_10 C38_10 F3_10 72.5(14) . . . . ?
O1_10 C37_10 C38_10 F4_10 -49.5(16) . . . . ?
O1_10 C37_10 C38_10 F5_10 -169.5(13) . . . . ?
O1_10 C37_10 C39_10 F6_10 75.3(18) . . . . ?
O1_10 C37_10 C39_10 F7_10 -163.0(13) . . . . ?
O1_10 C37_10 C39_10 F8_10 -41.2(18) . . . . ?
O1_10 C37_10 C40_10 F9_10 -43.7(15) . . . . ?
O1_10 C37_10 C40_10 F10_10 -163.2(12) . . . . ?
O1_10 C37_10 C40_10 F11_10 74.5(12) . . . . ?
C38_10 C37_10 C39_10 F6_10 -43.9(17) . . . . ?
C38_10 C37_10 C39_10 F7_10 77.9(13) . . . . ?
C38_10 C37_10 C39_10 F8_10 -160.3(14) . . . . ?
C38_10 C37_10 C40_10 F9_10 72.2(14) . . . . ?
C38_10 C37_10 C40_10 F10_10 -47.4(14) . . . . ?
C38_10 C37_10 C40_10 F11_10 -169.6(10) . . . . ?
C39_10 C37_10 C38_10 F3_10 -162.3(12) . . . . ?
C39_10 C37_10 C38_10 F4_10 75.7(15) . . . . ?
C39_10 C37_10 C38_10 F5_10 -44.3(15) . . . . ?
C39_10 C37_10 C40_10 F9_10 -168.5(12) . . . . ?
C39_10 C37_10 C40_10 F10_10 72.0(13) . . . . ?
C39_10 C37_10 C40_10 F11_10 -50.3(12) . . . . ?
C40_10 C37_10 C38_10 F3_10 -44.5(15) . . . . ?
C40_10 C37_10 C38_10 F4_10 -166.5(13) . . . . ?
C40_10 C37_10 C38_10 F5_10 73.5(14) . . . . ?
C40_10 C37_10 C39_10 F6_10 -165.0(15) . . . . ?
C40_10 C37_10 C39_10 F7_10 -43.2(13) . . . . ?
C40_10 C37_10 C39_10 F8_10 78.6(15) . . . . ?
O1_1 Al1 O1_2 C37_2 -56.8(10) . . . . ?
O1_1 Al1 O1_3 C37_3 -36(3) . . . . ?
O1_1 C37_1 C38_1 F3_1 49.9(14) . . . . ?
O1_1 C37_1 C38_1 F4_1 -73.0(14) . . . . ?
O1_1 C37_1 C38_1 F5_1 169.9(11) . . . . ?
O1_1 C37_1 C39_1 F6_1 37.4(14) . . . . ?
O1_1 C37_1 C39_1 F7_1 157.3(10) . . . . ?
O1_1 C37_1 C39_1 F8_1 -80.0(11) . . . . ?
O1_1 C37_1 C40_1 F9_1 -81.9(14) . . . . ?
O1_1 C37_1 C40_1 F10_1 157.8(13) . . . . ?
O1_1 C37_1 C40_1 F11_1 33.3(14) . . . . ?
C38_1 C37_1 C39_1 F6_1 -78.8(14) . . . . ?
C38_1 C37_1 C39_1 F7_1 41.1(13) . . . . ?
C38_1 C37_1 C39_1 F8_1 163.8(9) . . . . ?
C38_1 C37_1 C40_1 F9_1 39.3(13) . . . . ?
C38_1 C37_1 C40_1 F10_1 -81.0(14) . . . . ?
C38_1 C37_1 C40_1 F11_1 154.6(10) . . . . ?
C39_1 C37_1 C38_1 F3_1 164.3(12) . . . . ?
C39_1 C37_1 C38_1 F4_1 41.3(15) . . . . ?
C39_1 C37_1 C38_1 F5_1 -75.7(13) . . . . ?
C39_1 C37_1 C40_1 F9_1 162.7(11) . . . . ?
C39_1 C37_1 C40_1 F10_1 42.4(15) . . . . ?
C39_1 C37_1 C40_1 F11_1 -82.1(11) . . . . ?
C40_1 C37_1 C38_1 F3_1 -75.2(14) . . . . ?
C40_1 C37_1 C38_1 F4_1 161.9(13) . . . . ?
C40_1 C37_1 C38_1 F5_1 44.9(13) . . . . ?
C40_1 C37_1 C39_1 F6_1 159.1(12) . . . . ?
C40_1 C37_1 C39_1 F7_1 -81.0(11) . . . . ?
C40_1 C37_1 C39_1 F8_1 41.7(11) . . . . ?
O1_11 Al1 O1_2 C37_2 84.0(12) . . . . ?
O1_11 Al1 O1_10 C37_10 137(3) . . . . ?
O1_11 C37_11 C38_11 F3_11 69.3(16) . . . . ?
O1_11 C37_11 C38_11 F4_11 -52.2(16) . . . . ?
O1_11 C37_11 C38_11 F5_11 -170.8(14) . . . . ?
O1_11 C37_11 C39_11 F6_11 76.5(15) . . . . ?
O1_11 C37_11 C39_11 F7_11 -41.5(19) . . . . ?
O1_11 C37_11 C39_11 F8_11 -161.2(16) . . . . ?
O1_11 C37_11 C40_11 F9_11 -38.7(16) . . . . ?
O1_11 C37_11 C40_11 F10_11 -160.3(16) . . . . ?
O1_11 C37_11 C40_11 F11_11 78.2(17) . . . . ?
C38_11 C37_11 C39_11 F6_11 -42.2(14) . . . . ?
C38_11 C37_11 C39_11 F7_11 -160.2(14) . . . . ?
C38_11 C37_11 C39_11 F8_11 80.1(15) . . . . ?
C38_11 C37_11 C40_11 F9_11 77.6(13) . . . . ?
C38_11 C37_11 C40_11 F10_11 -44.0(16) . . . . ?
C38_11 C37_11 C40_11 F11_11 -165.5(14) . . . . ?
C39_11 C37_11 C38_11 F3_11 -168.7(13) . . . . ?
C39_11 C37_11 C38_11 F4_11 69.8(15) . . . . ?
C39_11 C37_11 C38_11 F5_11 -48.8(15) . . . . ?
C39_11 C37_11 C40_11 F9_11 -160.6(11) . . . . ?
C39_11 C37_11 C40_11 F10_11 77.7(15) . . . . ?
C39_11 C37_11 C40_11 F11_11 -43.8(16) . . . . ?
C40_11 C37_11 C38_11 F3_11 -48.9(15) . . . . ?
C40_11 C37_11 C38_11 F4_11 -170.4(13) . . . . ?
C40_11 C37_11 C38_11 F5_11 71.0(14) . . . . ?
C40_11 C37_11 C39_11 F6_11 -163.0(11) . . . . ?
C40_11 C37_11 C39_11 F7_11 78.9(16) . . . . ?
C40_11 C37_11 C39_11 F8_11 -40.7(16) . . . . ?
O1_3 Al1 O1_2 C37_2 78.0(11) . . . . ?
O1_3 Al1 O1_1 C37_1 85(2) . . . . ?
O1_3 C37_3 C38_3 F3_3 78.8(15) . . . . ?
O1_3 C37_3 C38_3 F4_3 -39.9(14) . . . . ?
O1_3 C37_3 C38_3 F5_3 -158.6(12) . . . . ?
O1_3 C37_3 C39_3 F6_3 76.8(13) . . . . ?
O1_3 C37_3 C39_3 F7_3 -42.2(15) . . . . ?
O1_3 C37_3 C39_3 F8_3 -165.4(11) . . . . ?
O1_3 C37_3 C40_3 F9_3 -40.2(15) . . . . ?
O1_3 C37_3 C40_3 F10_3 -162.3(14) . . . . ?
O1_3 C37_3 C40_3 F11_3 78.0(14) . . . . ?
C38_3 C37_3 C39_3 F6_3 -44.7(12) . . . . ?
C38_3 C37_3 C39_3 F7_3 -163.8(12) . . . . ?
C38_3 C37_3 C39_3 F8_3 73.0(12) . . . . ?
C38_3 C37_3 C40_3 F9_3 83.3(12) . . . . ?
C38_3 C37_3 C40_3 F10_3 -38.9(14) . . . . ?
C38_3 C37_3 C40_3 F11_3 -158.5(10) . . . . ?
C39_3 C37_3 C38_3 F3_3 -161.5(12) . . . . ?
C39_3 C37_3 C38_3 F4_3 79.8(11) . . . . ?
C39_3 C37_3 C38_3 F5_3 -38.9(13) . . . . ?
C39_3 C37_3 C40_3 F9_3 -160.6(11) . . . . ?
C39_3 C37_3 C40_3 F10_3 77.3(13) . . . . ?
C39_3 C37_3 C40_3 F11_3 -42.4(12) . . . . ?
C40_3 C37_3 C38_3 F3_3 -46.1(14) . . . . ?
C40_3 C37_3 C38_3 F4_3 -164.8(10) . . . . ?
C40_3 C37_3 C38_3 F5_3 76.5(12) . . . . ?
C40_3 C37_3 C39_3 F6_3 -159.5(10) . . . . ?
C40_3 C37_3 C39_3 F7_3 81.5(13) . . . . ?
C40_3 C37_3 C39_3 F8_3 -41.7(12) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3.7851 -3.0970 9.4457 -1.0000 0.0034 0.0010
9.0243 -2.4105 2.5307 -0.7676 0.0026 0.6410
-9.5543 0.0489 7.3817 -0.0010 0.0000 -1.0000
-10.1350 7.5159 1.5320 0.3551 0.6109 -0.7076
-1.6049 -8.6207 8.5145 -0.4113 -0.7064 -0.5761
9.3551 0.3779 -7.5820 0.0209 0.0350 0.9992
9.2761 -8.8314 0.2440 -0.4181 -0.7189 0.5553
-5.2375 0.8466 -7.0585 0.9480 -0.2049 -0.2435
0.6028 -0.8223 10.6391 -0.9485 0.2050 -0.2416
7.5507 -0.7600 3.9338 -0.8335 0.1802 0.5223
-1.1830 -7.9382 -1.1659 0.3879 -0.8796 -0.2754
6.3966 -7.0077 -6.7630 0.3409 -0.7721 0.5363
-3.2619 8.1357 4.6427 -0.3966 0.8989 -0.1864
3.6306 7.0646 -0.9487 -0.3457 0.7843 0.5151
0.2716 8.5621 -9.4804 0.5872 0.6474 0.4858
2.9237 -1.2527 -10.9556 0.7920 -0.3557 0.4962
-4.8120 -1.3372 -5.8653 0.8718 -0.3918 -0.2940
