#------------------------------------------------------------------------------
#$Date: 2025-03-04 21:18:19 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298126 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/34/1573408.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_1573408
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
'2(C46 H45 F6 Y), 4(Al2 C24 F55 O6), C6 H5 F, 2(C6 H14)'
_chemical_formula_sum            'C206 H123 Al8 F233 O24 Y2'
_chemical_formula_weight         7802.70
_chemical_name_systematic        '[Y(Cp*)(FPh)6][{Al[OC(CF3)3]3}2(F)]'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-03-15
_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                90
_cell_angle_beta                 94.9425(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.06498(10)
_cell_length_b                   19.02813(13)
_cell_length_c                   39.8336(2)
_cell_measurement_reflns_used    78431
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.9000
_cell_measurement_theta_min      2.6030
_cell_volume                     13641.60(14)
_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 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  25.00   0.50    0.50    --  -47.85  93.00 121.00  206
  2  ω    -13.00  78.00   0.50    0.50    --   47.85 -93.00   9.00  182
  3  ω    -80.00 -19.00   0.50    2.00    --  -91.75  93.00 121.00  122
  4  ω   -163.00 -83.00   0.50    2.00    --  -91.75 -93.00   9.00  160
  5  ω    104.00 178.00   0.50    2.00    --  113.25  93.00 121.00  148
  6  ω     42.00 106.00   0.50    2.00    --  113.25 -93.00   9.00  128
  7  ω   -120.00 -33.00   0.50    0.50    --  -47.85 -57.00 -60.00  174
  8  ω    -26.00  28.00   0.50    0.50    --  -47.85  19.00-120.00  108
  9  ω    -26.00  26.00   0.50    0.50    --   47.85 -19.00 -60.00  104
 10  ω    -71.00 -19.00   0.50    2.00    --  -91.75  61.00 -30.00  104
 11  ω    -51.00 -20.00   0.50    2.00    --  -91.75  45.00 -60.00   62
 12  ω     42.00  71.00   0.50    2.00    --  113.25 -61.00 -90.00   58
 13  ω     42.00 106.00   0.50    2.00    --  113.25 -94.00 -30.00  128
 14  ω    100.00 178.00   0.50    2.00    --  113.25  15.00-150.00  156
 15  ω     91.00 178.00   0.50    2.00    --  113.25  77.00  60.00  174
 16  ω    101.00 178.00   0.50    2.00    --  113.25  45.00  90.00  154
 17  ω     42.00  71.00   0.50    2.00    --  113.25 -61.00 120.00   58
 18  ω     45.00  78.00   0.50    2.00    --  113.25-125.00 150.00   66
 19  ω    118.00 177.00   0.50    2.00    --  113.25  45.00  30.00  118
 20  ω    100.00 176.00   0.50    2.00    --  113.25 125.00-150.00  152
 21  ω    133.00 175.00   0.50    2.00    --  113.25  45.00 150.00   84
 22  ω     76.00 102.00   0.50    2.00    --  113.25 -77.00  30.00   52
 23  ω     78.00 104.00   0.50    2.00    --  113.25 -94.00  30.00   52
 24  ω     43.00  70.00   0.50    2.00    --  113.25 -61.00  30.00   54
 25  ω     43.00  73.00   0.50    2.00    --  113.25 -94.00  30.00   60
 26  ω    102.00 176.00   0.50    2.00    --  113.25 125.00-120.00  148
 27  ω     47.00  73.00   0.50    2.00    --  113.25 -77.00  30.00   52
 28  ω     44.00 107.00   0.50    2.00    --  113.25-125.00 -90.00  126
 29  ω     43.00  71.00   0.50    2.00    --  113.25 -61.00 150.00   56
 30  ω     44.00 103.00   0.50    2.00    --  113.25-125.00 -60.00  118
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0085852000
_diffrn_orient_matrix_UB_12      0.0311148000
_diffrn_orient_matrix_UB_13      -0.0358370000
_diffrn_orient_matrix_UB_21      0.0381667000
_diffrn_orient_matrix_UB_22      0.0681660000
_diffrn_orient_matrix_UB_23      0.0132797000
_diffrn_orient_matrix_UB_31      0.0760702000
_diffrn_orient_matrix_UB_32      -0.0306690000
_diffrn_orient_matrix_UB_33      -0.0069444000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            149565
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.176
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.878
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.286
_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 colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.900
_exptl_crystal_description       block
_exptl_crystal_F_000             7660
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Fluorobenzene layered with n-hexane'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.297
_exptl_crystal_size_min          0.248
_refine_diff_density_max         2.634
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3277
_refine_ls_number_reflns         29278
_refine_ls_number_restraints     15976
_refine_ls_restrained_S_all      2.149
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3773
_refine_ls_wR_factor_ref         0.3889
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25953
_reflns_number_total             29278
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06661h2.cif
_cod_data_source_block           cdpm66
_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        13641.59(14)
_cod_database_code               1573408
_manchester_internal_diff_code   cdpm66
_manchester_internal_coll_client SCC
_manchester_internal_coll_date   11/12/23
_manchester_internal_process_date 18/03/24
_manchester_internal_process_user SCC
_manchester_internal_solution_date 18/03/24
_manchester_internal_solution_user SCC
_manchester_internal_refinement_date 18/03/24
_manchester_internal_refinement_user SCC/GFSW
_manchester_internal_validation_date 18/03/24
_manchester_internal_validation_user SCC
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         YAlOCF
_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   0.536
_shelx_estimated_absorpt_t_min   0.432
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. 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
2. Restrained distances
 F9-C50
 1.35 with sigma of 0.02
 F13_6-F10_6
 -2.8 with sigma of 0.02
 C58-C57 = C57-C56 = C56-C55 = C55-C54 = C54-C53
 1.5 with sigma of 0.02
 F9_1-F14_18 = F12_2-F10_5
 -2.8 with sigma of 0.02
 F9_1-F15_18
 -2.8 with sigma of 0.02
 F8_16-F10_16
 -2.8 with sigma of 0.02
 F9_18-F13_21
 -2.8 with sigma of 0.02
 F14_18-F11_18
 -2.8 with sigma of 0.02
 F9-C49 \\sim F9-C51
 with sigma of 0.02
 Al3-O1_12 \\sim Al3-O1_13 \\sim Al3-O1_9 \\sim Al3-O1_14 \\sim Al4-O1_15 \\sim
Al4-O1_10 \\sim Al4-
 O1_11 \\sim Al4-O1_16 \\sim Al3-O1_7 \\sim Al3-O1_17
 with sigma of 0.02
3. Restrained planarity
 F9, C47, C48, C49, C50, C51, C52
 with sigma of 0.1
4. 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
F7_5 \\sim F8_5 \\sim F9_5 \\sim F10_5 \\sim F11_5 \\sim F12_5 \\sim F13_5
\\sim F14_5 \\sim F15_5 \\sim O1_5 \\sim C47_5 \\sim C48_5 \\sim C49_5 \\sim
C50_5 \\sim F7_19 \\sim F8_19 \\sim F9_19 \\sim F10_19 \\sim F11_19 \\sim
F12_19 \\sim F13_19 \\sim F14_19 \\sim F15_19 \\sim O1_19 \\sim C47_19 \\sim
C48_19 \\sim C49_19 \\sim C50_19: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
F7_6 \\sim F8_6 \\sim F9_6 \\sim F10_6 \\sim F11_6 \\sim F12_6 \\sim F13_6
\\sim F14_6 \\sim F15_6 \\sim O1_6 \\sim C47_6 \\sim C48_6 \\sim C49_6 \\sim
C50_6 \\sim F7_18 \\sim F8_18 \\sim F9_18 \\sim F10_18 \\sim F11_18 \\sim
F12_18 \\sim F13_18 \\sim F14_18 \\sim F15_18 \\sim O1_18 \\sim C47_18 \\sim
C48_18 \\sim C49_18 \\sim C50_18: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{F7_2, F8_2, F9_2, F10_2, F11_2, F12_2, F13_2, F14_2, F15_2, O1_2, C47_2,
C48_2, C49_2, C50_2}
{F7_3, F8_3, F9_3, F10_3, F11_3, F12_3, F13_3, F14_3, F15_3, O1_3, C47_3,
C48_3, C49_3, C50_3}
{F7_4, F8_4, F9_4, F10_4, F11_4, F12_4, F13_4, F14_4, F15_4, O1_4, C47_4,
C48_4, C49_4, C50_4}
{F7_5, F8_5, F9_5, F10_5, F11_5, F12_5, F13_5, F14_5, F15_5, O1_5, C47_5,
C48_5, C49_5, C50_5}
{F7_6, F8_6, F9_6, F10_6, F11_6, F12_6, F13_6, F14_6, F15_6, O1_6, C47_6,
C48_6, C49_6, C50_6}
{F7_7, F8_7, F9_7, F10_7, F11_7, F12_7, F13_7, F14_7, F15_7, O1_7, C47_7,
C48_7, C49_7, C50_7}
{F7_8, F8_8, F9_8, F10_8, F11_8, F12_8, F13_8, F14_8, F15_8, O1_8, C47_8,
C48_8, C49_8, C50_8}
{F7_9, F8_9, F9_9, F10_9, F11_9, F12_9, F13_9, F14_9, F15_9, O1_9, C47_9,
C48_9, C49_9, C50_9}
{F7_10, F8_10, F9_10, F10_10, F11_10, F12_10, F13_10, F14_10, F15_10, O1_10,
C47_10, C48_10, C49_10, C50_10}
{F7_11, F8_11, F9_11, F10_11, F11_11, F12_11, F13_11, F14_11, F15_11, O1_11,
C47_11, C48_11, C49_11, C50_11}
{F7_12, F8_12, F9_12, F10_12, F11_12, F12_12, F13_12, F14_12, F15_12, O1_12,
C47_12, C48_12, C49_12, C50_12}
{F7_13, F8_13, F9_13, F10_13, F11_13, F12_13, F13_13, F14_13, F15_13, O1_13,
C47_13, C48_13, C49_13, C50_13}
{F7_14, F8_14, F9_14, F10_14, F11_14, F12_14, F13_14, F14_14, F15_14, O1_14,
C47_14, C48_14, C49_14, C50_14}
{F7_15, F8_15, F9_15, F10_15, F11_15, F12_15, F13_15, F14_15, F15_15, O1_15,
C47_15, C48_15, C49_15, C50_15}
{F7_16, F8_16, F9_16, F10_16, F11_16, F12_16, F13_16, F14_16, F15_16, O1_16,
C47_16, C48_16, C49_16, C50_16}
{F7_17, F8_17, F9_17, F10_17, F11_17, F12_17, F13_17, F14_17, F15_17, O1_17,
C47_17, C48_17, C49_17, C50_17}
{F7_18, F8_18, F9_18, F10_18, F11_18, F12_18, F13_18, F14_18, F15_18, O1_18,
C47_18, C48_18, C49_18, C50_18}
{F7_19, F8_19, F9_19, F10_19, F11_19, F12_19, F13_19, F14_19, F15_19, O1_19,
C47_19, C48_19, C49_19, C50_19}
{F7_20, F8_20, F9_20, F10_20, F11_20, F12_20, F13_20, F14_20, F15_20, O1_20,
C47_20, C48_20, C49_20, C50_20}
{F7_21, F8_21, F9_21, F10_21, F11_21, F12_21, F13_21, F14_21, F15_21, O1_21,
C47_21, C48_21, C49_21, C50_21}
as
{F7_1, F8_1, F9_1, F10_1, F11_1, F12_1, F13_1, F14_1, F15_1, O1_1, C47_1,
C48_1, C49_1, C50_1} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=
 Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=
 Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=
 Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=
 Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=
 Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=
 Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=1-FVAR(1)
 Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=
 Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=
 Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=
 Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=
 Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=
 Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=
 Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=
 Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=
 Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=
 Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=
 Sof(F15)=Sof(O1)=Sof(C47)=Sof(C48)=Sof(C49)=Sof(C50)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(O1)=Sof(C47)=
 Sof(C48)=Sof(C49)=Sof(C50)=FVAR(1)
 Fixed Sof: F9(0.5) C47(0.5) H47(0.5) C48(0.5) H48(0.5) C49(0.5) H49(0.5)
 C50(0.5) C51(0.5) H51(0.5) C52(0.5) H52(0.5)
8.a Secondary CH2 refined with riding coordinates:
 C54(H54A,H54B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B)
8.b Me refined with riding coordinates:
 C53(H53A,H53B,H53C), C58(H58A,H58B,H58C)
8.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C14(H14), C15(H15), C16(H16), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
  C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37),
 C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C48(H48), C49(H49), C51(H51), C52(H52)
8.d Fitted hexagon refined as free rotating group:
 C29(C30,C31,C32,C33,C34), C47(C48,C49,C50,C51,C52)
8.e 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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.804
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.99686(2) 0.83268(2) 0.57673(2) 0.02943(16) Uani 1 1 d . U . . .
F1 F 0.97754(16) 0.76520(16) 0.62557(6) 0.0463(6) Uani 1 1 d . U . . .
F2 F 0.99478(14) 0.71339(13) 0.55845(6) 0.0391(5) Uani 1 1 d . U . . .
F3 F 1.11554(15) 0.78206(16) 0.59167(8) 0.0476(6) Uani 1 1 d . U . . .
F4 F 1.06021(16) 0.89798(18) 0.62052(8) 0.0514(7) Uani 1 1 d . U . . .
F5 F 0.91415(15) 0.90724(16) 0.60452(7) 0.0447(6) Uani 1 1 d . U . . .
F6 F 0.87262(13) 0.78876(15) 0.56926(6) 0.0399(5) Uani 1 1 d . U . . .
C1 C 0.9502(2) 0.9140(2) 0.52826(11) 0.0404(9) Uani 1 1 d . U . . .
C2 C 0.9686(2) 0.8498(2) 0.51273(10) 0.0373(8) Uani 1 1 d . U . . .
C3 C 1.0468(2) 0.8410(2) 0.51834(11) 0.0370(8) Uani 1 1 d . U . . .
C4 C 1.0765(2) 0.9002(2) 0.53665(11) 0.0383(8) Uani 1 1 d . U . . .
C5 C 1.0165(3) 0.9454(2) 0.54295(11) 0.0403(8) Uani 1 1 d . U . . .
C6 C 0.8741(3) 0.9469(4) 0.52634(15) 0.0592(15) Uani 1 1 d . U . . .
H6A H 0.857035 0.949670 0.548999 0.089 Uiso 1 1 calc GR . . . .
H6B H 0.839367 0.918200 0.511917 0.089 Uiso 1 1 calc GR . . . .
H6C H 0.876389 0.994318 0.516851 0.089 Uiso 1 1 calc GR . . . .
C7 C 0.9161(3) 0.8029(3) 0.49219(12) 0.0517(12) Uani 1 1 d . U . . .
H7A H 0.866468 0.806656 0.500234 0.078 Uiso 1 1 calc GR . . . .
H7B H 0.933392 0.754198 0.494376 0.078 Uiso 1 1 calc GR . . . .
H7C H 0.913913 0.817173 0.468483 0.078 Uiso 1 1 calc GR . . . .
C8 C 1.0916(3) 0.7843(3) 0.50417(13) 0.0516(11) Uani 1 1 d . U . . .
H8A H 1.065511 0.739371 0.505478 0.077 Uiso 1 1 calc GR . . . .
H8B H 1.140126 0.781313 0.517117 0.077 Uiso 1 1 calc GR . . . .
H8C H 1.098580 0.794942 0.480575 0.077 Uiso 1 1 calc GR . . . .
C9 C 1.1580(3) 0.9150(3) 0.54456(14) 0.0523(12) Uani 1 1 d . U . . .
H9A H 1.178612 0.882025 0.561802 0.078 Uiso 1 1 calc GR . . . .
H9B H 1.164454 0.963219 0.552953 0.078 Uiso 1 1 calc GR . . . .
H9C H 1.183843 0.909425 0.524097 0.078 Uiso 1 1 calc GR . . . .
C10 C 1.0209(4) 1.0173(3) 0.55883(14) 0.0562(13) Uani 1 1 d . U . . .
H10A H 1.057507 1.016806 0.578471 0.084 Uiso 1 1 calc GR . . . .
H10B H 0.972130 1.030278 0.565938 0.084 Uiso 1 1 calc GR . . . .
H10C H 1.035950 1.051682 0.542392 0.084 Uiso 1 1 calc GR . . . .
C11 C 0.9963(3) 0.7535(2) 0.66046(10) 0.0387(8) Uani 1 1 d . U . . .
C12 C 1.0626(3) 0.7206(3) 0.66900(12) 0.0454(10) Uani 1 1 d . U . . .
H12 H 1.093244 0.704315 0.652425 0.054 Uiso 1 1 calc R . . . .
C13 C 1.0826(3) 0.7124(3) 0.70315(13) 0.0550(12) Uani 1 1 d . U . . .
H13 H 1.127729 0.689476 0.710599 0.066 Uiso 1 1 calc R . . . .
C14 C 1.0373(4) 0.7373(4) 0.72591(14) 0.0686(16) Uani 1 1 d . U . . .
H14 H 1.052454 0.733435 0.749267 0.082 Uiso 1 1 calc R . . . .
C15 C 0.9697(5) 0.7682(4) 0.71602(15) 0.0728(18) Uani 1 1 d . U . . .
H15 H 0.938178 0.783871 0.732409 0.087 Uiso 1 1 calc R . . . .
C16 C 0.9482(3) 0.7761(3) 0.68203(13) 0.0520(11) Uani 1 1 d . U . . .
H16 H 0.901737 0.796417 0.674332 0.062 Uiso 1 1 calc R . . . .
C17 C 0.9564(2) 0.6503(2) 0.56417(11) 0.0382(8) Uani 1 1 d . U . . .
C18 C 0.8945(3) 0.6353(3) 0.54279(14) 0.0501(11) Uani 1 1 d . U . . .
H18 H 0.877886 0.665791 0.524812 0.060 Uiso 1 1 calc R . . . .
C19 C 0.8579(4) 0.5734(4) 0.54893(18) 0.0651(15) Uani 1 1 d . U . . .
H19 H 0.815700 0.559868 0.534520 0.078 Uiso 1 1 calc R . . . .
C20 C 0.8823(4) 0.5310(4) 0.5759(2) 0.0716(17) Uani 1 1 d . U . . .
H20 H 0.855924 0.489274 0.580215 0.086 Uiso 1 1 calc R . . . .
C21 C 0.9444(4) 0.5489(3) 0.59634(18) 0.0652(15) Uani 1 1 d . U . . .
H21 H 0.960250 0.519304 0.614766 0.078 Uiso 1 1 calc R . . . .
C22 C 0.9844(3) 0.6093(3) 0.59076(14) 0.0499(11) Uani 1 1 d . U . . .
H22 H 1.028235 0.621572 0.604379 0.060 Uiso 1 1 calc R . . . .
C23 C 1.1757(2) 0.7342(3) 0.59806(12) 0.0431(9) Uani 1 1 d . U . . .
C24 C 1.1764(3) 0.6754(3) 0.57845(16) 0.0542(12) Uani 1 1 d . U . . .
H24 H 1.138884 0.666816 0.560706 0.065 Uiso 1 1 calc R . . . .
C25 C 1.2344(4) 0.6292(4) 0.5858(2) 0.0704(16) Uani 1 1 d . U . . .
H25 H 1.236889 0.587364 0.572907 0.085 Uiso 1 1 calc R . . . .
C26 C 1.2885(4) 0.6423(5) 0.6113(2) 0.0816(19) Uani 1 1 d . U . . .
H26 H 1.328297 0.610037 0.615842 0.098 Uiso 1 1 calc R . . . .
C27 C 1.2850(3) 0.7036(5) 0.63080(19) 0.0730(17) Uani 1 1 d . U . . .
H27 H 1.322187 0.712585 0.648648 0.088 Uiso 1 1 calc R . . . .
C28 C 1.2269(3) 0.7516(4) 0.62395(16) 0.0589(13) Uani 1 1 d . U . . .
H28 H 1.223313 0.793658 0.636551 0.071 Uiso 1 1 calc R . . . .
C29 C 1.1150(2) 0.9154(2) 0.64507(8) 0.0497(11) Uani 1 1 d . U . . .
C30 C 1.1810(2) 0.9444(3) 0.63594(9) 0.084(2) Uani 1 1 d G U . . .
H30 H 1.187620 0.952503 0.612856 0.101 Uiso 1 1 calc R . . . .
C31 C 1.2372(2) 0.9617(4) 0.66059(13) 0.112(4) Uani 1 1 d G U . . .
H31 H 1.282271 0.981600 0.654354 0.135 Uiso 1 1 calc R . . . .
C32 C 1.2275(3) 0.9499(4) 0.69437(11) 0.097(3) Uani 1 1 d G U . . .
H32 H 1.265900 0.961760 0.711215 0.116 Uiso 1 1 calc R . . . .
C33 C 1.1615(3) 0.9209(3) 0.70349(8) 0.0784(19) Uani 1 1 d G U . . .
H33 H 1.154877 0.912826 0.726579 0.094 Uiso 1 1 calc R . . . .
C34 C 1.1053(2) 0.9036(2) 0.67884(9) 0.0628(14) Uani 1 1 d G U . . .
H34 H 1.060224 0.883731 0.685081 0.075 Uiso 1 1 calc R . . . .
C35 C 0.8937(2) 0.9423(2) 0.63358(11) 0.0401(9) Uani 1 1 d . U . . .
C36 C 0.9372(3) 0.9968(3) 0.64589(14) 0.0511(11) Uani 1 1 d . U . . .
H36 H 0.980062 1.010739 0.635372 0.061 Uiso 1 1 calc R . . . .
C37 C 0.9160(4) 1.0314(3) 0.67469(18) 0.0656(15) Uani 1 1 d . U . . .
H37 H 0.943823 1.070589 0.683595 0.079 Uiso 1 1 calc R . . . .
C38 C 0.8553(4) 1.0086(4) 0.68992(19) 0.0727(18) Uani 1 1 d . U . . .
H38 H 0.842838 1.030237 0.710194 0.087 Uiso 1 1 calc R . . . .
C39 C 0.8107(4) 0.9529(4) 0.67558(18) 0.0653(15) Uani 1 1 d . U . . .
H39 H 0.767085 0.939150 0.685569 0.078 Uiso 1 1 calc R . . . .
C40 C 0.8306(3) 0.9189(3) 0.64739(14) 0.0498(11) Uani 1 1 d . U . . .
H40 H 0.802175 0.880798 0.637751 0.060 Uiso 1 1 calc R . . . .
C41 C 0.8069(2) 0.7769(3) 0.58530(12) 0.0412(9) Uani 1 1 d . U . . .
C42 C 0.8072(3) 0.7240(3) 0.60845(13) 0.0480(10) Uani 1 1 d . U . . .
H42 H 0.848952 0.693949 0.612846 0.058 Uiso 1 1 calc R . . . .
C43 C 0.7433(3) 0.7162(4) 0.62527(17) 0.0626(14) Uani 1 1 d . U . . .
H43 H 0.741615 0.681304 0.642258 0.075 Uiso 1 1 calc R . . . .
C44 C 0.6830(3) 0.7582(5) 0.6176(2) 0.0722(17) Uani 1 1 d . U . . .
H44 H 0.639548 0.751901 0.629091 0.087 Uiso 1 1 calc R . . . .
C45 C 0.6843(3) 0.8096(4) 0.5933(2) 0.0725(18) Uani 1 1 d . U . . .
H45 H 0.641445 0.837695 0.587954 0.087 Uiso 1 1 calc R . . . .
C46 C 0.7485(3) 0.8210(3) 0.57626(18) 0.0576(13) Uani 1 1 d . U . . .
H46 H 0.751138 0.856679 0.559713 0.069 Uiso 1 1 calc R . . . .
Al1 Al -0.07471(6) 0.67398(6) 0.30853(3) 0.0308(3) Uani 1 1 d . U . . .
Al2 Al 0.07220(7) 0.62232(7) 0.26103(3) 0.0380(3) Uani 1 1 d . U . . .
F7 F -0.00022(13) 0.65031(13) 0.28503(6) 0.0361(5) Uani 1 1 d . U . . .
Al3 Al 0.56582(7) 0.75709(8) 0.42095(3) 0.0415(3) Uani 1 1 d D U . . .
Al4 Al 0.40249(6) 0.77469(7) 0.46162(3) 0.0348(3) Uani 1 1 d D U . . .
F8 F 0.48772(13) 0.76857(16) 0.44390(7) 0.0443(6) Uani 1 1 d . U . . .
F9 F 1.1055(9) 0.5661(9) 0.5214(4) 0.171(8) Uani 0.5 1 d D U P A -1
C47 C 0.9164(7) 0.4594(10) 0.4867(4) 0.107(6) Uani 0.5 1 d . U P A -1
H47 H 0.872529 0.434823 0.478758 0.128 Uiso 0.5 1 calc R . P A -1
C48 C 0.9592(8) 0.4354(8) 0.5151(4) 0.095(5) Uani 0.5 1 d G U P A -1
H48 H 0.944690 0.394499 0.526486 0.114 Uiso 0.5 1 calc R . P A -1
C49 C 1.0233(7) 0.4713(7) 0.5267(3) 0.081(4) Uani 0.5 1 d DG U P A -1
H49 H 1.052643 0.454975 0.546105 0.097 Uiso 0.5 1 calc R . P A -1
C50 C 1.0446(6) 0.5312(6) 0.5100(3) 0.091(5) Uani 0.5 1 d DG U P A -1
C51 C 1.0017(8) 0.5552(7) 0.4817(3) 0.104(6) Uani 0.5 1 d DG U P A -1
H51 H 1.016279 0.596099 0.470265 0.125 Uiso 0.5 1 calc R . P A -1
C52 C 0.9376(7) 0.5193(10) 0.4700(3) 0.115(6) Uani 0.5 1 d G U P A -1
H52 H 0.908324 0.535625 0.450647 0.138 Uiso 0.5 1 calc R . P A -1
C53 C 0.5225(18) 0.5330(11) 0.2578(7) 0.254(13) Uani 1 1 d D U . . .
H53A H 0.498216 0.550931 0.236525 0.381 Uiso 1 1 calc R . . . .
H53B H 0.546808 0.571868 0.270548 0.381 Uiso 1 1 calc R . . . .
H53C H 0.559772 0.497802 0.252945 0.381 Uiso 1 1 calc R . . . .
C54 C 0.4661(13) 0.5003(12) 0.2778(5) 0.190(8) Uani 1 1 d D U . . .
H54A H 0.441074 0.461582 0.264718 0.228 Uiso 1 1 calc R . . . .
H54B H 0.428097 0.535721 0.282339 0.228 Uiso 1 1 calc R . . . .
C55 C 0.5012(14) 0.4721(11) 0.3107(5) 0.201(8) Uani 1 1 d D U . . .
H55A H 0.531167 0.430449 0.305606 0.241 Uiso 1 1 calc R . . . .
H55B H 0.536067 0.508090 0.320583 0.241 Uiso 1 1 calc R . . . .
C56 C 0.4517(12) 0.4514(10) 0.3369(5) 0.182(6) Uani 1 1 d D U . . .
H56A H 0.419312 0.412980 0.327387 0.218 Uiso 1 1 calc R . . . .
H56B H 0.418971 0.491950 0.340498 0.218 Uiso 1 1 calc R . . . .
C57 C 0.4857(14) 0.4270(15) 0.3718(6) 0.221(10) Uani 1 1 d D U . . .
H57A H 0.517226 0.384678 0.370571 0.265 Uiso 1 1 calc R . . . .
H57B H 0.513884 0.464771 0.384371 0.265 Uiso 1 1 calc R . . . .
C58 C 0.4117(18) 0.4112(15) 0.3860(7) 0.258(13) Uani 1 1 d D U . . .
H58A H 0.420752 0.394152 0.409232 0.387 Uiso 1 1 calc R . . . .
H58B H 0.381685 0.454181 0.385791 0.387 Uiso 1 1 calc R . . . .
H58C H 0.384981 0.375207 0.372184 0.387 Uiso 1 1 calc R . . . .
F7_1 F -0.0887(2) 0.4993(3) 0.18206(13) 0.0869(13) Uani 1 1 d D U . . .
F8_1 F 0.0027(3) 0.4691(2) 0.21724(12) 0.0801(11) Uani 1 1 d D U . . .
F9_1 F -0.0809(3) 0.5461(3) 0.22937(12) 0.0854(12) Uani 1 1 d D U . . .
F10_1 F -0.0585(4) 0.6038(4) 0.13968(12) 0.1144(19) Uani 1 1 d D U . . .
F11_1 F -0.1059(3) 0.6451(3) 0.18256(15) 0.1056(17) Uani 1 1 d D U . . .
F12_1 F -0.0057(4) 0.6929(3) 0.16527(14) 0.1131(19) Uani 1 1 d D U . . .
F13_1 F 0.0431(3) 0.5033(4) 0.15307(15) 0.117(2) Uani 1 1 d D U . . .
F14_1 F 0.1016(5) 0.5990(4) 0.1564(2) 0.154(3) Uani 1 1 d D U . . .
F15_1 F 0.1240(3) 0.5254(4) 0.19461(18) 0.1106(18) Uani 1 1 d D U . . .
O1_1 O 0.0337(3) 0.6199(2) 0.22051(10) 0.0620(10) Uani 1 1 d D U . . .
C47_1 C 0.0080(3) 0.5848(3) 0.19356(12) 0.0604(13) Uani 1 1 d D U . . .
C48_1 C -0.0414(4) 0.5228(4) 0.20585(17) 0.0691(14) Uani 1 1 d D U . . .
C49_1 C -0.0421(5) 0.6320(4) 0.16918(16) 0.0833(19) Uani 1 1 d D U . . .
C50_1 C 0.0695(4) 0.5521(5) 0.17426(19) 0.092(2) Uani 1 1 d D U . . .
F7_2 F 0.0598(5) 0.7303(5) 0.42539(16) 0.089(3) Uani 0.589(2) 1 d D U P B 1
F8_2 F -0.0483(5) 0.6795(4) 0.42059(17) 0.0688(18) Uani 0.589(2) 1 d D U P B 1
F9_2 F 0.0448(4) 0.6322(3) 0.39891(16) 0.0609(13) Uani 0.589(2) 1 d D U P B 1
F10_2 F 0.0842(5) 0.8240(4) 0.37476(18) 0.077(2) Uani 0.589(2) 1 d D U P B 1
F11_2 F 0.1168(5) 0.7190(6) 0.3599(3) 0.087(3) Uani 0.589(2) 1 d D U P B 1
F12_2 F 0.0466(3) 0.7850(3) 0.32607(12) 0.0573(13) Uani 0.589(2) 1 d D U P B 1
F13_2 F -0.0479(7) 0.8252(5) 0.4063(2) 0.097(3) Uani 0.589(2) 1 d D U P B 1
F14_2 F -0.0655(5) 0.8402(3) 0.35291(18) 0.0727(19) Uani 0.589(2) 1 d D U P B 1
F15_2 F -0.1311(4) 0.7650(4) 0.3786(2) 0.086(2) Uani 0.589(2) 1 d D U P B 1
O1_2 O -0.0377(3) 0.6861(3) 0.34866(12) 0.0326(10) Uani 0.589(2) 1 d D U P B 1
C47_2 C -0.0079(4) 0.7329(4) 0.37132(19) 0.0355(16) Uani 0.589(2) 1 d D U P B 1
C48_2 C 0.0123(5) 0.6927(4) 0.40487(18) 0.0564(18) Uani 0.589(2) 1 d D U P B 1
C49_2 C 0.0627(4) 0.7658(4) 0.3587(2) 0.0536(17) Uani 0.589(2) 1 d D U P B 1
C50_2 C -0.0637(6) 0.7920(4) 0.3773(2) 0.066(2) Uani 0.589(2) 1 d D U P B 1
F7_3 F 0.2708(4) 0.4593(5) 0.2883(3) 0.175(4) Uani 1 1 d D U . . .
F8_3 F 0.1925(6) 0.4435(4) 0.24653(18) 0.168(4) Uani 1 1 d D U . . .
F9_3 F 0.2267(4) 0.5465(4) 0.2556(2) 0.139(3) Uani 1 1 d D U . . .
F10_3 F 0.2099(5) 0.4847(5) 0.34920(19) 0.152(3) Uani 1 1 d D U . . .
F11_3 F 0.1218(5) 0.5567(3) 0.34392(16) 0.126(2) Uani 1 1 d D U . . .
F12_3 F 0.2299(4) 0.5755(5) 0.3217(2) 0.157(4) Uani 1 1 d D U . . .
F13_3 F 0.1630(4) 0.3755(3) 0.30650(19) 0.124(2) Uani 1 1 d D U . . .
F14_3 F 0.0706(4) 0.4260(3) 0.32418(18) 0.1118(19) Uani 1 1 d D U . . .
F15_3 F 0.0708(6) 0.4048(3) 0.27216(17) 0.144(3) Uani 1 1 d D U . . .
O1_3 O 0.0962(2) 0.5427(2) 0.27800(12) 0.0603(10) Uani 1 1 d D U . . .
C47_3 C 0.1466(4) 0.4990(3) 0.29404(16) 0.0693(15) Uani 1 1 d D U . . .
C48_3 C 0.2139(5) 0.4879(5) 0.2719(3) 0.118(3) Uani 1 1 d D U . . .
C49_3 C 0.1760(5) 0.5292(4) 0.3284(2) 0.100(2) Uani 1 1 d D U . . .
C50_3 C 0.1116(5) 0.4265(4) 0.2994(2) 0.086(2) Uani 1 1 d D U . . .
F7_4 F -0.1609(9) 0.8712(8) 0.2287(4) 0.183(7) Uani 0.589(2) 1 d D U P B 1
F8_4 F -0.0683(6) 0.8676(6) 0.2651(3) 0.102(3) Uani 0.589(2) 1 d D U P B 1
F9_4 F -0.0862(7) 0.7813(9) 0.2247(3) 0.149(5) Uani 0.589(2) 1 d D U P B 1
F10_4 F -0.2369(6) 0.7496(6) 0.2171(2) 0.097(3) Uani 0.589(2) 1 d D U P B 1
F11_4 F -0.2675(4) 0.7028(4) 0.26221(19) 0.0708(17) Uani 0.589(2) 1 d D U P B 1
F12_4 F -0.1707(4) 0.6678(4) 0.23983(17) 0.084(2) Uani 0.589(2) 1 d D U P B 1
F13_4 F -0.2741(6) 0.8417(7) 0.2670(4) 0.144(5) Uani 0.589(2) 1 d D U P B 1
F14_4 F -0.2401(6) 0.7945(6) 0.3133(3) 0.099(3) Uani 0.589(2) 1 d D U P B 1
F15_4 F -0.1764(6) 0.8833(4) 0.2984(3) 0.116(4) Uani 0.589(2) 1 d D U P B 1
O1_4 O -0.1164(6) 0.7456(5) 0.2926(2) 0.059(2) Uani 0.589(2) 1 d D U P B 1
C47_4 C -0.1623(5) 0.7773(5) 0.2687(2) 0.049(2) Uani 0.589(2) 1 d D U P B 1
C48_4 C -0.1171(7) 0.8255(7) 0.2461(3) 0.105(4) Uani 0.589(2) 1 d D U P B 1
C49_4 C -0.2118(4) 0.7248(5) 0.2463(2) 0.0575(19) Uani 0.589(2) 1 d D U P B 1
C50_4 C -0.2139(6) 0.8256(6) 0.2872(3) 0.082(3) Uani 0.589(2) 1 d D U P B 1
F7_5 F 0.1562(5) 0.8581(3) 0.2419(2) 0.086(2) Uani 0.589(2) 1 d D U P B 1
F8_5 F 0.1090(7) 0.7739(5) 0.21000(19) 0.100(3) Uani 0.589(2) 1 d D U P B 1
F9_5 F 0.0681(4) 0.8005(5) 0.2565(2) 0.085(2) Uani 0.589(2) 1 d D U P B 1
F10_5 F 0.1804(9) 0.8256(6) 0.3019(5) 0.155(6) Uani 0.589(2) 1 d D U P B 1
F11_5 F 0.2814(10) 0.8096(11) 0.2830(5) 0.132(5) Uani 0.589(2) 1 d D U P B 1
F12_5 F 0.2351(11) 0.7302(9) 0.3182(3) 0.140(5) Uani 0.589(2) 1 d D U P B 1
F13_5 F 0.2654(6) 0.7662(6) 0.2184(4) 0.130(4) Uani 0.589(2) 1 d D U P B 1
F14_5 F 0.2939(6) 0.6775(7) 0.2505(4) 0.116(3) Uani 0.589(2) 1 d D U P B 1
F15_5 F 0.2066(6) 0.6681(5) 0.2142(2) 0.101(3) Uani 0.589(2) 1 d D U P B 1
O1_5 O 0.1449(5) 0.6812(6) 0.2692(4) 0.054(2) Uani 0.589(2) 1 d D U P B 1
C47_5 C 0.1807(5) 0.7391(5) 0.2608(3) 0.061(2) Uani 0.589(2) 1 d D U P B 1
C48_5 C 0.1301(5) 0.7940(5) 0.2416(2) 0.0601(19) Uani 0.589(2) 1 d D U P B 1
C49_5 C 0.2224(8) 0.7747(8) 0.2922(4) 0.102(3) Uani 0.589(2) 1 d D U P B 1
C50_5 C 0.2390(7) 0.7148(6) 0.2360(3) 0.098(3) Uani 0.589(2) 1 d D U P B 1
F7_6 F -0.2319(8) 0.5264(6) 0.3684(3) 0.123(4) Uani 0.589(2) 1 d D U P B 1
F8_6 F -0.1239(5) 0.5713(4) 0.37906(15) 0.091(2) Uani 0.589(2) 1 d D U P B 1
F9_6 F -0.2116(6) 0.6344(4) 0.3569(3) 0.106(3) Uani 0.589(2) 1 d D U P B 1
F10_6 F -0.2529(6) 0.4613(5) 0.3114(3) 0.119(3) Uani 0.589(2) 1 d D U P B 1
F11_6 F -0.2915(4) 0.5644(6) 0.3029(3) 0.104(3) Uani 0.589(2) 1 d D U P B 1
F12_6 F -0.2214(7) 0.5185(6) 0.2680(2) 0.112(3) Uani 0.589(2) 1 d D U P B 1
F13_6 F -0.1177(6) 0.4456(5) 0.3474(3) 0.117(3) Uani 0.589(2) 1 d D U P B 1
F14_6 F -0.1092(8) 0.4566(5) 0.2934(3) 0.114(4) Uani 0.589(2) 1 d D U P B 1
F15_6 F -0.0423(4) 0.5217(5) 0.3366(3) 0.114(3) Uani 0.589(2) 1 d D U P B 1
O1_6 O -0.1321(4) 0.6025(4) 0.30544(17) 0.0506(15) Uani 0.589(2) 1 d D U P B 1
C47_6 C -0.1646(5) 0.5496(5) 0.3212(2) 0.0511(17) Uani 0.589(2) 1 d D U P B 1
C48_6 C -0.1836(6) 0.5705(6) 0.3569(3) 0.080(2) Uani 0.589(2) 1 d D U P B 1
C49_6 C -0.2345(6) 0.5242(6) 0.3005(3) 0.090(3) Uani 0.589(2) 1 d D U P B 1
C50_6 C -0.1054(6) 0.4916(5) 0.3234(3) 0.085(3) Uani 0.589(2) 1 d D U P B 1
F7_7 F 0.7127(5) 0.6388(7) 0.5126(2) 0.110(3) Uani 0.589(2) 1 d D U P B 1
F8_7 F 0.6363(9) 0.7207(6) 0.4992(4) 0.076(3) Uani 0.589(2) 1 d D U P B 1
F9_7 F 0.5974(5) 0.6143(5) 0.5039(2) 0.087(2) Uani 0.589(2) 1 d D U P B 1
F10_7 F 0.6951(6) 0.5227(5) 0.4698(3) 0.118(4) Uani 0.589(2) 1 d D U P B 1
F11_7 F 0.6792(7) 0.5474(5) 0.4175(3) 0.106(3) Uani 0.589(2) 1 d D U P B 1
F12_7 F 0.5834(7) 0.5390(7) 0.4492(5) 0.125(6) Uani 0.589(2) 1 d D U P B 1
F13_7 F 0.7923(4) 0.6233(5) 0.4556(3) 0.097(3) Uani 0.589(2) 1 d D U P B 1
F14_7 F 0.7380(5) 0.6776(5) 0.4145(2) 0.088(2) Uani 0.589(2) 1 d D U P B 1
F15_7 F 0.7529(4) 0.7279(5) 0.4627(3) 0.093(2) Uani 0.589(2) 1 d D U P B 1
O1_7 O 0.6048(4) 0.6750(4) 0.43555(17) 0.0494(15) Uani 0.589(2) 1 d D U P B 1
C47_7 C 0.6591(5) 0.6400(5) 0.4550(2) 0.057(2) Uani 0.589(2) 1 d D U P B 1
C48_7 C 0.6525(6) 0.6544(6) 0.4931(2) 0.073(2) Uani 0.589(2) 1 d D U P B 1
C49_7 C 0.6540(6) 0.5604(5) 0.4469(3) 0.079(3) Uani 0.589(2) 1 d D U P B 1
C50_7 C 0.7372(5) 0.6669(6) 0.4472(3) 0.073(2) Uani 0.589(2) 1 d D U P B 1
F7_8 F 0.4926(4) 0.8959(4) 0.5663(2) 0.145(3) Uani 1 1 d D U . . .
F8_8 F 0.5524(3) 0.8437(3) 0.5302(2) 0.114(2) Uani 1 1 d D U . . .
F9_8 F 0.4672(4) 0.9088(4) 0.5116(3) 0.168(4) Uani 1 1 d D U . . .
F10_8 F 0.3356(3) 0.8861(3) 0.52788(12) 0.0944(16) Uani 1 1 d D U . . .
F11_8 F 0.3566(2) 0.8476(3) 0.57623(10) 0.0808(12) Uani 1 1 d D U . . .
F12_8 F 0.3046(2) 0.7797(3) 0.54035(19) 0.110(2) Uani 1 1 d D U . . .
F13_8 F 0.4752(6) 0.7652(4) 0.58971(15) 0.161(4) Uani 1 1 d D U . . .
F14_8 F 0.4137(3) 0.6944(3) 0.56093(16) 0.111(2) Uani 1 1 d D U . . .
F15_8 F 0.5225(3) 0.7170(4) 0.5502(2) 0.144(3) Uani 1 1 d D U . . .
O1_8 O 0.4228(3) 0.7742(3) 0.50351(10) 0.0697(12) Uani 1 1 d D U . . .
C47_8 C 0.4321(3) 0.8026(3) 0.53458(12) 0.0521(11) Uani 1 1 d D U . . .
C48_8 C 0.4868(3) 0.8661(4) 0.5374(2) 0.0810(18) Uani 1 1 d D U . . .
C49_8 C 0.3557(3) 0.8291(3) 0.54494(14) 0.0532(12) Uani 1 1 d D U . . .
C50_8 C 0.4627(3) 0.7431(3) 0.55901(14) 0.0582(12) Uani 1 1 d D U . . .
F7_9 F 0.4636(6) 0.7703(7) 0.29724(19) 0.115(3) Uani 0.589(2) 1 d D U P B 1
F8_9 F 0.4552(8) 0.8373(8) 0.3384(3) 0.124(5) Uani 0.589(2) 1 d D U P B 1
F9_9 F 0.5664(7) 0.8213(6) 0.3187(3) 0.119(4) Uani 0.589(2) 1 d D U P B 1
F10_9 F 0.5815(10) 0.6254(6) 0.3462(3) 0.120(5) Uani 0.589(2) 1 d D U P B 1
F11_9 F 0.6078(8) 0.7025(9) 0.3085(2) 0.074(3) Uani 0.589(2) 1 d D U P B 1
F12_9 F 0.6496(5) 0.7156(7) 0.3616(2) 0.079(3) Uani 0.589(2) 1 d D U P B 1
F13_9 F 0.4527(8) 0.6427(7) 0.3211(4) 0.144(5) Uani 0.589(2) 1 d D U P B 1
F14_9 F 0.4668(7) 0.6318(8) 0.3743(4) 0.147(5) Uani 0.589(2) 1 d D U P B 1
F15_9 F 0.3934(5) 0.7123(8) 0.3464(5) 0.153(5) Uani 0.589(2) 1 d D U P B 1
O1_9 O 0.5311(8) 0.7563(8) 0.3810(2) 0.066(3) Uani 0.589(2) 1 d D U P B 1
C47_9 C 0.5221(5) 0.7318(6) 0.3496(3) 0.063(3) Uani 0.589(2) 1 d D U P B 1
C48_9 C 0.5007(7) 0.7935(6) 0.3253(3) 0.085(3) Uani 0.589(2) 1 d D U P B 1
C49_9 C 0.5912(7) 0.6939(7) 0.3397(3) 0.070(3) Uani 0.589(2) 1 d D U P B 1
C50_9 C 0.4567(6) 0.6791(7) 0.3494(4) 0.091(3) Uani 0.589(2) 1 d D U P B 1
F7_10 F 0.1800(4) 0.9048(4) 0.4311(3) 0.102(3) Uani 0.589(2) 1 d D U P B 1
F8_10 F 0.2136(4) 0.8006(4) 0.4224(2) 0.0753(18) Uani 0.589(2) 1 d D U P B 1
F9_10 F 0.2443(5) 0.8449(6) 0.4708(2) 0.100(3) Uani 0.589(2) 1 d D U P B 1
F10_10 F 0.2773(5) 1.0061(4) 0.4156(3) 0.099(3) Uani 0.589(2) 1 d D U P B 1
F11_10 F 0.3897(4) 0.9850(5) 0.4298(4) 0.099(3) Uani 0.589(2) 1 d D U P B 1
F12_10 F 0.3068(8) 0.9753(7) 0.4662(3) 0.096(4) Uani 0.589(2) 1 d D U P B 1
F13_10 F 0.2423(7) 0.8986(6) 0.3719(3) 0.122(3) Uani 0.589(2) 1 d D U P B 1
F14_10 F 0.3559(9) 0.9154(8) 0.3737(3) 0.128(5) Uani 0.589(2) 1 d D U P B 1
F15_10 F 0.3139(9) 0.8117(5) 0.3783(3) 0.111(3) Uani 0.589(2) 1 d D U P B 1
O1_10 O 0.3665(4) 0.8486(4) 0.4415(3) 0.051(2) Uani 0.589(2) 1 d D U P B 1
C47_10 C 0.3114(4) 0.8865(4) 0.4258(2) 0.0441(19) Uani 0.589(2) 1 d D U P B 1
C48_10 C 0.2347(5) 0.8612(5) 0.4379(3) 0.065(2) Uani 0.589(2) 1 d D U P B 1
C49_10 C 0.3239(5) 0.9648(4) 0.4342(3) 0.067(2) Uani 0.589(2) 1 d D U P B 1
C50_10 C 0.3062(7) 0.8772(6) 0.3871(3) 0.078(3) Uani 0.589(2) 1 d D U P B 1
F7_11 F 0.3795(5) 0.5300(4) 0.4710(2) 0.084(2) Uani 0.589(2) 1 d D U P B 1
F8_11 F 0.4330(4) 0.5806(5) 0.4327(2) 0.095(2) Uani 0.589(2) 1 d D U P B 1
F9_11 F 0.4442(4) 0.6227(4) 0.4816(2) 0.090(2) Uani 0.589(2) 1 d D U P B 1
F10_11 F 0.2350(4) 0.5726(4) 0.4792(2) 0.0719(17) Uani 0.589(2) 1 d D U P B 1
F11_11 F 0.2278(4) 0.6835(4) 0.4763(3) 0.096(3) Uani 0.589(2) 1 d D U P B 1
F12_11 F 0.3162(4) 0.6300(5) 0.50778(18) 0.078(2) Uani 0.589(2) 1 d D U P B 1
F13_11 F 0.2790(11) 0.5455(7) 0.4143(4) 0.139(5) Uani 0.589(2) 1 d D U P B 1
F14_11 F 0.2178(5) 0.6281(8) 0.4132(3) 0.127(5) Uani 0.589(2) 1 d D U P B 1
F15_11 F 0.3192(6) 0.6362(10) 0.3903(2) 0.152(6) Uani 0.589(2) 1 d D U P B 1
O1_11 O 0.3515(6) 0.7047(4) 0.4448(2) 0.053(2) Uani 0.589(2) 1 d D U P B 1
C47_11 C 0.3268(5) 0.6395(5) 0.4503(2) 0.054(2) Uani 0.589(2) 1 d D U P B 1
C48_11 C 0.3970(5) 0.5899(5) 0.4605(3) 0.070(2) Uani 0.589(2) 1 d D U P B 1
C49_11 C 0.2736(5) 0.6326(5) 0.4781(2) 0.062(2) Uani 0.589(2) 1 d D U P B 1
C50_11 C 0.2903(5) 0.6138(6) 0.4165(2) 0.076(3) Uani 0.589(2) 1 d D U P B 1
F7_12 F 0.7057(8) 0.9729(6) 0.4661(3) 0.101(4) Uani 0.589(2) 1 d D U P B 1
F8_12 F 0.6044(7) 0.9308(11) 0.4781(3) 0.132(6) Uani 0.589(2) 1 d D U P B 1
F9_12 F 0.6977(6) 0.8679(7) 0.4886(2) 0.119(4) Uani 0.589(2) 1 d D U P B 1
F10_12 F 0.7451(6) 0.9447(6) 0.4039(2) 0.115(3) Uani 0.589(2) 1 d D U P B 1
F11_12 F 0.7350(7) 0.8447(10) 0.3900(4) 0.147(6) Uani 0.589(2) 1 d D U P B 1
F12_12 F 0.7829(5) 0.8631(9) 0.4404(3) 0.133(4) Uani 0.589(2) 1 d D U P B 1
F13_12 F 0.6044(8) 0.9947(5) 0.4156(4) 0.145(6) Uani 0.589(2) 1 d D U P B 1
F14_12 F 0.6103(6) 0.9121(5) 0.3761(2) 0.106(3) Uani 0.589(2) 1 d D U P B 1
F15_12 F 0.5284(4) 0.9116(6) 0.4108(4) 0.141(5) Uani 0.589(2) 1 d D U P B 1
O1_12 O 0.6261(4) 0.8183(4) 0.4344(2) 0.0633(18) Uani 0.589(2) 1 d D U P B 1
C47_12 C 0.6540(5) 0.8830(5) 0.4307(2) 0.052(2) Uani 0.589(2) 1 d D U P B 1
C48_12 C 0.6702(7) 0.9139(6) 0.4671(3) 0.079(3) Uani 0.589(2) 1 d D U P B 1
C49_12 C 0.7298(6) 0.8800(6) 0.4164(3) 0.076(3) Uani 0.589(2) 1 d D U P B 1
C50_12 C 0.5981(6) 0.9264(5) 0.4083(3) 0.085(3) Uani 0.589(2) 1 d D U P B 1
F7_13 F 0.7220(7) 0.9452(9) 0.4763(3) 0.090(4) Uani 0.411(2) 1 d D U P B 2
F8_13 F 0.6047(9) 0.9560(8) 0.4681(5) 0.102(6) Uani 0.411(2) 1 d D U P B 2
F9_13 F 0.6473(11) 0.8639(8) 0.4837(3) 0.101(4) Uani 0.411(2) 1 d D U P B 2
F10_13 F 0.7303(14) 0.8148(9) 0.3932(5) 0.121(5) Uani 0.411(2) 1 d D U P B 2
F11_13 F 0.7539(6) 0.8048(7) 0.4422(5) 0.125(5) Uani 0.411(2) 1 d D U P B 2
F12_13 F 0.7941(4) 0.8993(5) 0.4237(3) 0.061(2) Uani 0.411(2) 1 d D U P B 2
F13_13 F 0.6995(4) 1.0076(4) 0.4162(2) 0.0604(19) Uani 0.411(2) 1 d D U P B 2
F14_13 F 0.6783(14) 0.9426(9) 0.3752(4) 0.158(6) Uani 0.411(2) 1 d D U P B 2
F15_13 F 0.5879(6) 0.9815(7) 0.4001(4) 0.123(6) Uani 0.411(2) 1 d D U P B 2
O1_13 O 0.6067(4) 0.8429(4) 0.4180(2) 0.0419(16) Uani 0.411(2) 1 d D U P B 2
C47_13 C 0.6618(6) 0.8898(6) 0.4266(3) 0.048(3) Uani 0.411(2) 1 d D U P B 2
C48_13 C 0.6632(8) 0.9137(8) 0.4636(3) 0.074(4) Uani 0.411(2) 1 d D U P B 2
C49_13 C 0.7367(6) 0.8550(6) 0.4198(4) 0.074(4) Uani 0.411(2) 1 d D U P B 2
C50_13 C 0.6541(7) 0.9580(6) 0.4055(4) 0.083(4) Uani 0.411(2) 1 d D U P B 2
F7_14 F 0.5168(7) 0.8172(6) 0.3004(2) 0.075(3) Uani 0.411(2) 1 d D U P B 2
F8_14 F 0.4913(9) 0.8582(7) 0.3488(3) 0.089(4) Uani 0.411(2) 1 d D U P B 2
F9_14 F 0.6037(6) 0.8368(5) 0.3385(2) 0.071(2) Uani 0.411(2) 1 d D U P B 2
F10_14 F 0.5974(18) 0.6861(16) 0.3078(5) 0.110(8) Uani 0.411(2) 1 d D U P B 2
F11_14 F 0.6533(7) 0.7356(8) 0.3501(4) 0.071(3) Uani 0.411(2) 1 d D U P B 2
F12_14 F 0.6008(7) 0.6322(7) 0.3561(3) 0.072(3) Uani 0.411(2) 1 d D U P B 2
F13_14 F 0.4603(5) 0.6919(7) 0.29870(19) 0.074(3) Uani 0.411(2) 1 d D U P B 2
F14_14 F 0.4300(9) 0.6537(8) 0.3469(3) 0.113(5) Uani 0.411(2) 1 d D U P B 2
F15_14 F 0.4002(7) 0.7579(10) 0.3296(3) 0.112(5) Uani 0.411(2) 1 d D U P B 2
O1_14 O 0.5178(9) 0.7392(10) 0.3823(2) 0.042(3) Uani 0.411(2) 1 d D U P B 2
C47_14 C 0.5261(6) 0.7396(6) 0.3486(3) 0.050(3) Uani 0.411(2) 1 d D U P B 2
C48_14 C 0.5348(7) 0.8149(6) 0.3335(3) 0.056(2) Uani 0.411(2) 1 d D U P B 2
C49_14 C 0.5939(8) 0.6966(9) 0.3407(5) 0.078(4) Uani 0.411(2) 1 d D U P B 2
C50_14 C 0.4534(6) 0.7103(7) 0.3305(2) 0.065(3) Uani 0.411(2) 1 d D U P B 2
F7_15 F 0.2279(5) 0.9720(5) 0.4158(2) 0.062(2) Uani 0.411(2) 1 d D U P B 2
F8_15 F 0.2161(5) 0.8897(5) 0.4518(3) 0.067(2) Uani 0.411(2) 1 d D U P B 2
F9_15 F 0.2834(9) 0.9787(9) 0.4657(3) 0.068(3) Uani 0.411(2) 1 d D U P B 2
F10_15 F 0.3724(6) 1.0108(5) 0.4114(3) 0.069(3) Uani 0.411(2) 1 d D U P B 2
F11_15 F 0.4497(4) 0.9235(6) 0.4095(3) 0.076(3) Uani 0.411(2) 1 d D U P B 2
F12_15 F 0.4256(5) 0.9648(5) 0.4580(2) 0.070(2) Uani 0.411(2) 1 d D U P B 2
F13_15 F 0.2473(6) 0.8365(7) 0.3909(3) 0.084(3) Uani 0.411(2) 1 d D U P B 2
F14_15 F 0.3144(7) 0.9139(7) 0.3689(2) 0.073(3) Uani 0.411(2) 1 d D U P B 2
F15_15 F 0.3619(8) 0.8169(7) 0.3877(3) 0.085(4) Uani 0.411(2) 1 d D U P B 2
O1_15 O 0.3507(6) 0.8466(6) 0.4515(2) 0.038(2) Uani 0.411(2) 1 d D U P B 2
C47_15 C 0.3332(5) 0.8975(5) 0.4287(2) 0.036(2) Uani 0.411(2) 1 d D U P B 2
C48_15 C 0.2631(5) 0.9351(6) 0.4403(2) 0.049(2) Uani 0.411(2) 1 d D U P B 2
C49_15 C 0.3965(6) 0.9512(6) 0.4264(3) 0.050(2) Uani 0.411(2) 1 d D U P B 2
C50_15 C 0.3139(6) 0.8658(7) 0.3931(3) 0.058(3) Uani 0.411(2) 1 d D U P B 2
F7_16 F 0.3960(8) 0.5514(11) 0.4545(5) 0.144(7) Uani 0.411(2) 1 d D U P B 2
F8_16 F 0.2816(9) 0.5365(9) 0.4218(6) 0.139(8) Uani 0.411(2) 1 d D U P B 2
F9_16 F 0.3577(9) 0.5899(9) 0.4022(4) 0.111(4) Uani 0.411(2) 1 d D U P B 2
F10_16 F 0.2766(13) 0.5510(9) 0.4887(6) 0.210(10) Uani 0.411(2) 1 d D U P B 2
F11_16 F 0.2668(12) 0.6569(11) 0.5023(5) 0.154(6) Uani 0.411(2) 1 d D U P B 2
F12_16 F 0.3792(10) 0.6006(9) 0.5029(5) 0.136(6) Uani 0.411(2) 1 d D U P B 2
F13_16 F 0.2244(15) 0.6498(14) 0.4067(5) 0.168(10) Uani 0.411(2) 1 d D U P B 2
F14_16 F 0.1889(4) 0.6372(7) 0.4582(4) 0.105(4) Uani 0.411(2) 1 d D U P B 2
F15_16 F 0.2197(6) 0.7334(6) 0.4410(6) 0.137(6) Uani 0.411(2) 1 d D U P B 2
O1_16 O 0.3682(9) 0.6934(6) 0.4526(5) 0.073(4) Uani 0.411(2) 1 d D U P B 2
C47_16 C 0.3159(7) 0.6433(7) 0.4522(4) 0.075(3) Uani 0.411(2) 1 d D U P B 2
C48_16 C 0.3402(9) 0.5756(8) 0.4333(4) 0.107(4) Uani 0.411(2) 1 d D U P B 2
C49_16 C 0.3109(10) 0.6134(9) 0.4887(4) 0.123(5) Uani 0.411(2) 1 d D U P B 2
C50_16 C 0.2383(7) 0.6672(8) 0.4390(4) 0.102(4) Uani 0.411(2) 1 d D U P B 2
F7_17 F 0.6437(8) 0.6033(6) 0.5123(3) 0.086(3) Uani 0.411(2) 1 d D U P B 2
F8_17 F 0.6283(13) 0.7125(8) 0.5051(6) 0.080(5) Uani 0.411(2) 1 d D U P B 2
F9_17 F 0.5351(5) 0.6454(6) 0.4902(3) 0.075(3) Uani 0.411(2) 1 d D U P B 2
F10_17 F 0.5964(9) 0.5253(7) 0.4539(4) 0.076(3) Uani 0.411(2) 1 d D U P B 2
F11_17 F 0.6323(7) 0.5627(6) 0.4097(3) 0.081(3) Uani 0.411(2) 1 d D U P B 2
F12_17 F 0.5273(5) 0.6033(6) 0.4258(3) 0.082(3) Uani 0.411(2) 1 d D U P B 2
F13_17 F 0.7366(6) 0.5631(5) 0.4650(3) 0.076(3) Uani 0.411(2) 1 d D U P B 2
F14_17 F 0.7477(4) 0.6421(5) 0.4285(2) 0.061(2) Uani 0.411(2) 1 d D U P B 2
F15_17 F 0.7551(5) 0.6730(5) 0.4807(3) 0.075(2) Uani 0.411(2) 1 d D U P B 2
O1_17 O 0.6267(5) 0.7063(6) 0.4402(3) 0.051(2) Uani 0.411(2) 1 d D U P B 2
C47_17 C 0.6368(6) 0.6438(6) 0.4555(3) 0.053(3) Uani 0.411(2) 1 d D U P B 2
C48_17 C 0.6091(7) 0.6501(8) 0.4914(3) 0.068(3) Uani 0.411(2) 1 d D U P B 2
C49_17 C 0.5968(6) 0.5826(7) 0.4359(3) 0.070(3) Uani 0.411(2) 1 d D U P B 2
C50_17 C 0.7218(6) 0.6297(6) 0.4578(3) 0.060(3) Uani 0.411(2) 1 d D U P B 2
F7_18 F -0.1705(9) 0.5034(9) 0.3712(3) 0.110(4) Uani 0.411(2) 1 d D U P B 2
F8_18 F -0.1824(9) 0.4275(5) 0.3297(3) 0.101(4) Uani 0.411(2) 1 d D U P B 2
F9_18 F -0.0715(7) 0.4756(9) 0.3456(4) 0.121(5) Uani 0.411(2) 1 d D U P B 2
F10_18 F -0.2473(5) 0.6264(7) 0.3321(5) 0.110(4) Uani 0.411(2) 1 d D U P B 2
F11_18 F -0.2806(8) 0.5228(10) 0.3360(5) 0.145(5) Uani 0.411(2) 1 d D U P B 2
F12_18 F -0.2680(11) 0.5861(12) 0.2860(4) 0.140(5) Uani 0.411(2) 1 d D U P B 2
F13_18 F -0.1881(7) 0.4726(7) 0.2659(3) 0.087(3) Uani 0.411(2) 1 d D U P B 2
F14_18 F -0.1810(10) 0.5768(8) 0.2685(4) 0.149(5) Uani 0.411(2) 1 d D U P B 2
F15_18 F -0.0850(9) 0.4773(8) 0.2873(4) 0.109(5) Uani 0.411(2) 1 d D U P B 2
O1_18 O -0.1130(6) 0.5993(6) 0.3195(3) 0.055(2) Uani 0.411(2) 1 d D U P B 2
C47_18 C -0.1607(6) 0.5445(6) 0.3170(3) 0.064(2) Uani 0.411(2) 1 d D U P B 2
C48_18 C -0.1445(8) 0.4855(7) 0.3425(4) 0.086(3) Uani 0.411(2) 1 d D U P B 2
C49_18 C -0.2428(6) 0.5651(7) 0.3172(4) 0.081(3) Uani 0.411(2) 1 d D U P B 2
C50_18 C -0.1434(8) 0.5187(7) 0.2805(3) 0.080(3) Uani 0.411(2) 1 d D U P B 2
F7_19 F 0.1819(11) 0.8312(9) 0.2148(5) 0.134(5) Uani 0.411(2) 1 d D U P B 2
F8_19 F 0.1356(11) 0.7372(10) 0.1964(4) 0.128(5) Uani 0.411(2) 1 d D U P B 2
F9_19 F 0.0733(8) 0.7908(12) 0.2313(6) 0.140(5) Uani 0.411(2) 1 d D U P B 2
F10_19 F 0.1859(12) 0.8042(11) 0.3059(4) 0.119(5) Uani 0.411(2) 1 d D U P B 2
F11_19 F 0.2780(11) 0.8104(14) 0.2716(7) 0.136(7) Uani 0.411(2) 1 d D U P B 2
F12_19 F 0.2553(8) 0.7248(10) 0.3082(5) 0.098(5) Uani 0.411(2) 1 d D U P B 2
F13_19 F 0.2749(9) 0.7119(9) 0.2189(5) 0.125(4) Uani 0.411(2) 1 d D U P B 2
F14_19 F 0.2921(7) 0.6850(12) 0.2708(5) 0.133(5) Uani 0.411(2) 1 d D U P B 2
F15_19 F 0.2174(10) 0.6252(8) 0.2314(5) 0.126(4) Uani 0.411(2) 1 d D U P B 2
O1_19 O 0.1269(8) 0.6931(9) 0.2657(6) 0.067(4) Uani 0.411(2) 1 d D U P B 2
C47_19 C 0.1791(7) 0.7352(8) 0.2555(4) 0.077(3) Uani 0.411(2) 1 d D U P B 2
C48_19 C 0.1448(9) 0.7776(9) 0.2246(4) 0.103(4) Uani 0.411(2) 1 d D U P B 2
C49_19 C 0.2251(9) 0.7731(9) 0.2844(4) 0.096(4) Uani 0.411(2) 1 d D U P B 2
C50_19 C 0.2422(9) 0.6860(9) 0.2435(5) 0.112(4) Uani 0.411(2) 1 d D U P B 2
F7_20 F -0.1377(9) 0.9115(6) 0.2634(4) 0.117(5) Uani 0.411(2) 1 d D U P B 2
F8_20 F -0.1098(8) 0.8710(7) 0.3137(3) 0.102(3) Uani 0.411(2) 1 d D U P B 2
F9_20 F -0.0428(6) 0.8387(7) 0.2735(4) 0.099(4) Uani 0.411(2) 1 d D U P B 2
F10_20 F -0.1125(9) 0.8070(16) 0.2187(5) 0.164(9) Uani 0.411(2) 1 d D U P B 2
F11_20 F -0.2236(10) 0.8380(10) 0.2224(4) 0.146(6) Uani 0.411(2) 1 d D U P B 2
F12_20 F -0.1984(12) 0.7265(10) 0.2231(4) 0.127(5) Uani 0.411(2) 1 d D U P B 2
F13_20 F -0.2623(8) 0.8556(7) 0.2897(5) 0.109(5) Uani 0.411(2) 1 d D U P B 2
F14_20 F -0.2811(7) 0.7510(9) 0.2722(4) 0.110(4) Uani 0.411(2) 1 d D U P B 2
F15_20 F -0.2203(7) 0.7683(8) 0.3203(3) 0.079(4) Uani 0.411(2) 1 d D U P B 2
O1_20 O -0.1188(9) 0.7336(7) 0.2813(3) 0.058(3) Uani 0.411(2) 1 d D U P B 2
C47_20 C -0.1589(6) 0.7908(6) 0.2719(3) 0.051(3) Uani 0.411(2) 1 d D U P B 2
C48_20 C -0.1106(7) 0.8577(6) 0.2810(4) 0.086(3) Uani 0.411(2) 1 d D U P B 2
C49_20 C -0.1739(8) 0.7904(9) 0.2332(3) 0.097(4) Uani 0.411(2) 1 d D U P B 2
C50_20 C -0.2320(7) 0.7931(7) 0.2890(3) 0.075(3) Uani 0.411(2) 1 d D U P B 2
F7_21 F 0.0611(9) 0.6715(10) 0.4177(4) 0.128(5) Uani 0.411(2) 1 d D U P B 2
F8_21 F 0.0519(8) 0.6255(6) 0.3694(5) 0.114(4) Uani 0.411(2) 1 d D U P B 2
F9_21 F 0.1124(8) 0.7209(11) 0.3756(6) 0.130(8) Uani 0.411(2) 1 d D U P B 2
F10_21 F 0.0226(11) 0.8111(8) 0.4174(3) 0.119(5) Uani 0.411(2) 1 d D U P B 2
F11_21 F 0.0269(9) 0.8388(5) 0.3654(3) 0.088(3) Uani 0.411(2) 1 d D U P B 2
F12_21 F -0.0783(10) 0.8333(8) 0.3889(5) 0.121(5) Uani 0.411(2) 1 d D U P B 2
F13_21 F -0.0762(8) 0.6221(5) 0.3945(3) 0.090(3) Uani 0.411(2) 1 d D U P B 2
F14_21 F -0.0787(12) 0.7103(10) 0.4258(3) 0.123(6) Uani 0.411(2) 1 d D U P B 2
F15_21 F -0.1485(5) 0.7083(8) 0.3786(3) 0.093(3) Uani 0.411(2) 1 d D U P B 2
O1_21 O -0.0357(5) 0.7224(6) 0.3421(2) 0.0477(19) Uani 0.411(2) 1 d D U P B 2
C47_21 C -0.0195(6) 0.7266(6) 0.3756(3) 0.049(3) Uani 0.411(2) 1 d D U P B 2
C48_21 C 0.0542(7) 0.6867(7) 0.3860(4) 0.081(3) Uani 0.411(2) 1 d D U P B 2
C49_21 C -0.0114(8) 0.8035(6) 0.3869(3) 0.073(3) Uani 0.411(2) 1 d D U P B 2
C50_21 C -0.0831(7) 0.6911(7) 0.3939(3) 0.078(3) Uani 0.411(2) 1 d D U P B 2
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'
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
-3 12 6 0.1171
7 10 0 0.1392
12 0 -5 0.1532
-10 -7 2 0.1460
-8 9 7 0.1207
-5 7 19 0.0914
-10 5 8 0.1450
-5 -4 -20 0.1749
7 -6 -17 0.1486
11 -4 -4 0.1416
11 -1 7 0.1308
8 3 17 0.1405
-5 -1 24 0.1075
6 -6 17 0.1186
9 -6 7 0.1176
9 -1 -19 0.1597
2 3 -25 0.1728
-11 5 3 0.1612
-6 6 -17 0.2151
10 -7 -3 0.1305
3 -11 8 0.1013
-2 -11 12 0.1125
-10 -4 14 0.1398
4 -11 -8 0.1291
-3 -12 -6 0.1368
-2 -1 -25 0.1715
5 -3 -23 0.1620
-5 1 -22 0.1913
1 -7 21 0.1127
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
F1 Y1 F2 74.73(10) . . ?
F1 Y1 F5 78.52(10) . . ?
F1 Y1 F6 73.20(9) . . ?
F1 Y1 C1 151.65(12) . . ?
F1 Y1 C2 147.76(13) . . ?
F1 Y1 C3 149.30(13) . . ?
F1 Y1 C4 154.42(12) . . ?
F1 Y1 C5 155.95(13) . . ?
F2 Y1 F5 135.25(9) . . ?
F2 Y1 F6 68.84(9) . . ?
F2 Y1 C1 110.49(13) . . ?
F2 Y1 C2 79.72(12) . . ?
F2 Y1 C3 77.29(12) . . ?
F2 Y1 C4 106.25(12) . . ?
F2 Y1 C5 129.30(12) . . ?
F3 Y1 F1 76.68(10) . . ?
F3 Y1 F2 71.40(10) . . ?
F3 Y1 F5 135.04(10) . . ?
F3 Y1 F6 134.93(10) . . ?
F3 Y1 C1 131.67(12) . . ?
F3 Y1 C2 113.34(13) . . ?
F3 Y1 C3 82.66(13) . . ?
F3 Y1 C4 79.49(12) . . ?
F3 Y1 C5 107.84(13) . . ?
F4 Y1 F1 77.02(11) . . ?
F4 Y1 F2 136.24(11) . . ?
F4 Y1 F3 70.03(11) . . ?
F4 Y1 F5 68.20(10) . . ?
F4 Y1 F6 131.89(10) . . ?
F4 Y1 C1 110.29(15) . . ?
F4 Y1 C2 135.06(14) . . ?
F4 Y1 C3 116.81(13) . . ?
F4 Y1 C4 86.24(13) . . ?
F4 Y1 C5 82.39(14) . . ?
F5 Y1 C1 79.20(12) . . ?
F5 Y1 C2 107.68(12) . . ?
F5 Y1 C3 131.45(12) . . ?
F5 Y1 C4 113.18(13) . . ?
F5 Y1 C5 82.41(12) . . ?
F6 Y1 F5 69.43(10) . . ?
F6 Y1 C1 82.69(12) . . ?
F6 Y1 C2 79.47(12) . . ?
F6 Y1 C3 107.96(12) . . ?
F6 Y1 C4 131.66(12) . . ?
F6 Y1 C5 113.38(13) . . ?
C1 Y1 C2 32.15(15) . . ?
C1 Y1 C3 53.06(14) . . ?
C1 Y1 C4 52.98(14) . . ?
C1 Y1 C5 32.09(16) . . ?
C2 Y1 C4 53.05(14) . . ?
C3 Y1 C2 32.05(14) . . ?
C3 Y1 C4 32.01(14) . . ?
C3 Y1 C5 53.15(14) . . ?
C5 Y1 C2 53.25(15) . . ?
C5 Y1 C4 32.06(14) . . ?
C11 F1 Y1 147.7(3) . . ?
C17 F2 Y1 138.9(2) . . ?
C23 F3 Y1 164.0(3) . . ?
C29 F4 Y1 158.5(3) . . ?
C35 F5 Y1 151.0(3) . . ?
C41 F6 Y1 144.7(2) . . ?
C2 C1 Y1 74.6(2) . . ?
C2 C1 C6 125.6(5) . . ?
C5 C1 Y1 74.4(2) . . ?
C5 C1 C2 108.6(4) . . ?
C5 C1 C6 125.5(5) . . ?
C6 C1 Y1 122.0(3) . . ?
C1 C2 Y1 73.3(2) . . ?
C1 C2 C7 126.1(4) . . ?
C3 C2 Y1 73.8(2) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 C7 126.3(5) . . ?
C7 C2 Y1 121.9(3) . . ?
C2 C3 Y1 74.2(2) . . ?
C2 C3 C8 126.2(5) . . ?
C4 C3 Y1 74.4(2) . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 C8 125.1(4) . . ?
C8 C3 Y1 122.9(3) . . ?
C3 C4 Y1 73.6(2) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C9 125.1(4) . . ?
C5 C4 Y1 73.6(2) . . ?
C5 C4 C9 126.6(5) . . ?
C9 C4 Y1 123.4(3) . . ?
C1 C5 Y1 73.5(2) . . ?
C1 C5 C4 107.6(4) . . ?
C1 C5 C10 124.5(5) . . ?
C4 C5 Y1 74.4(2) . . ?
C4 C5 C10 127.5(5) . . ?
C10 C5 Y1 122.9(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 F1 116.4(4) . . ?
C16 C11 F1 117.6(4) . . ?
C16 C11 C12 126.0(4) . . ?
C11 C12 H12 121.8 . . ?
C11 C12 C13 116.4(5) . . ?
C13 C12 H12 121.8 . . ?
C12 C13 H13 120.2 . . ?
C14 C13 C12 119.6(5) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.1 . . ?
C13 C14 C15 121.8(5) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.5(6) . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 116.6(5) . . ?
C11 C16 H16 121.7 . . ?
C15 C16 H16 121.7 . . ?
C18 C17 F2 117.3(4) . . ?
C18 C17 C22 125.8(5) . . ?
C22 C17 F2 116.9(4) . . ?
C17 C18 H18 121.9 . . ?
C17 C18 C19 116.2(5) . . ?
C19 C18 H18 121.9 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(6) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.5(6) . . ?
C22 C21 H21 119.3 . . ?
C17 C22 C21 115.5(5) . . ?
C17 C22 H22 122.2 . . ?
C21 C22 H22 122.2 . . ?
C24 C23 F3 117.8(4) . . ?
C24 C23 C28 126.3(5) . . ?
C28 C23 F3 116.0(5) . . ?
C23 C24 H24 121.8 . . ?
C23 C24 C25 116.4(6) . . ?
C25 C24 H24 121.8 . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.4(8) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(6) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(7) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 116.0(7) . . ?
C23 C28 H28 122.0 . . ?
C27 C28 H28 122.0 . . ?
F4 C29 C30 119.5(3) . . ?
F4 C29 C34 120.5(3) . . ?
C30 C29 C34 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 F5 118.0(4) . . ?
C36 C35 C40 124.8(5) . . ?
C40 C35 F5 117.2(4) . . ?
C35 C36 H36 121.3 . . ?
C35 C36 C37 117.5(5) . . ?
C37 C36 H36 121.3 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.9(6) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(5) . . ?
C39 C38 H38 119.8 . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.2(5) . . ?
C40 C39 H39 119.9 . . ?
C35 C40 H40 121.4 . . ?
C39 C40 C35 117.2(5) . . ?
C39 C40 H40 121.4 . . ?
C42 C41 F6 117.9(4) . . ?
C42 C41 C46 126.0(5) . . ?
C46 C41 F6 116.1(5) . . ?
C41 C42 H42 121.7 . . ?
C41 C42 C43 116.6(5) . . ?
C43 C42 H42 121.7 . . ?
C42 C43 H43 119.7 . . ?
C44 C43 C42 120.6(6) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 H44 119.6 . . ?
C43 C44 C45 120.8(6) . . ?
C45 C44 H44 119.6 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.8(6) . . ?
C46 C45 H45 119.6 . . ?
C41 C46 C45 115.1(6) . . ?
C41 C46 H46 122.4 . . ?
C45 C46 H46 122.4 . . ?
O1_2 Al1 F7 106.2(2) . . ?
O1_2 Al1 O1_6 111.3(3) . . ?
O1_4 Al1 F7 110.4(4) . . ?
O1_4 Al1 O1_2 112.3(4) . . ?
O1_4 Al1 O1_6 112.0(5) . . ?
O1_6 Al1 F7 104.1(3) . . ?
O1_18 Al1 F7 106.0(4) . . ?
O1_18 Al1 O1_20 123.5(7) . . ?
O1_18 Al1 O1_21 114.0(6) . . ?
O1_20 Al1 F7 99.6(5) . . ?
O1_20 Al1 O1_21 105.8(6) . . ?
O1_21 Al1 F7 105.6(3) . . ?
O1_1 Al2 F7 105.09(19) . . ?
O1_1 Al2 O1_5 115.8(5) . . ?
O1_3 Al2 F7 103.22(19) . . ?
O1_3 Al2 O1_1 115.0(2) . . ?
O1_3 Al2 O1_5 109.8(4) . . ?
O1_5 Al2 F7 106.7(5) . . ?
O1_19 Al2 F7 98.9(7) . . ?
O1_19 Al2 O1_1 108.5(8) . . ?
O1_19 Al2 O1_3 123.1(7) . . ?
Al1 F7 Al2 177.03(18) . . ?
F8 Al3 O1_7 104.5(3) . . ?
F8 Al3 O1_13 105.8(3) . . ?
O1_9 Al3 F8 104.2(5) . . ?
O1_9 Al3 O1_7 114.2(6) . . ?
O1_12 Al3 F8 106.2(3) . . ?
O1_12 Al3 O1_7 106.2(4) . . ?
O1_12 Al3 O1_9 120.2(6) . . ?
O1_14 Al3 F8 97.1(6) . . ?
O1_14 Al3 O1_13 107.3(6) . . ?
O1_17 Al3 F8 111.9(4) . . ?
O1_17 Al3 O1_13 108.0(5) . . ?
O1_17 Al3 O1_14 125.0(9) . . ?
O1_8 Al4 F8 106.0(2) . . ?
O1_8 Al4 O1_10 120.7(4) . . ?
O1_8 Al4 O1_11 116.5(4) . . ?
O1_8 Al4 O1_15 108.1(4) . . ?
O1_8 Al4 O1_16 104.5(7) . . ?
O1_10 Al4 F8 100.2(3) . . ?
O1_10 Al4 O1_11 106.4(5) . . ?
O1_11 Al4 F8 104.6(4) . . ?
O1_15 Al4 F8 116.5(3) . . ?
O1_15 Al4 O1_16 120.4(7) . . ?
O1_16 Al4 F8 99.9(7) . . ?
Al4 F8 Al3 171.6(2) . . ?
C48 C47 H47 120.0 . . ?
C48 C47 C52 120.0 . . ?
C52 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
F9 C50 C49 120.0(8) . . ?
F9 C50 C51 120.0(8) . . ?
C49 C50 C51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0 . . ?
C51 C52 H52 120.0 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C53 C54 H54A 109.4 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 C55 111(2) . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 H54A 109.4 . . ?
C55 C54 H54B 109.4 . . ?
C54 C55 H55A 107.8 . . ?
C54 C55 H55B 107.8 . . ?
H55A C55 H55B 107.1 . . ?
C56 C55 C54 118(2) . . ?
C56 C55 H55A 107.8 . . ?
C56 C55 H55B 107.8 . . ?
C55 C56 H56A 107.4 . . ?
C55 C56 H56B 107.4 . . ?
C55 C56 C57 120(2) . . ?
H56A C56 H56B 106.9 . . ?
C57 C56 H56A 107.4 . . ?
C57 C56 H56B 107.4 . . ?
C56 C57 H57A 112.6 . . ?
C56 C57 H57B 112.6 . . ?
H57A C57 H57B 110.1 . . ?
C58 C57 C56 95.7(14) . . ?
C58 C57 H57A 112.6 . . ?
C58 C57 H57B 112.6 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C47_1 O1_1 Al2 151.1(4) . . ?
O1_1 C47_1 C48_1 107.2(5) . . ?
O1_1 C47_1 C49_1 111.3(5) . . ?
O1_1 C47_1 C50_1 113.2(5) . . ?
C49_1 C47_1 C48_1 108.1(5) . . ?
C50_1 C47_1 C48_1 107.7(5) . . ?
C50_1 C47_1 C49_1 109.2(5) . . ?
F7_1 C48_1 F8_1 108.4(6) . . ?
F7_1 C48_1 F9_1 105.9(5) . . ?
F7_1 C48_1 C47_1 112.6(5) . . ?
F8_1 C48_1 C47_1 109.7(5) . . ?
F9_1 C48_1 F8_1 111.0(6) . . ?
F9_1 C48_1 C47_1 109.1(5) . . ?
F10_1 C49_1 F11_1 107.5(7) . . ?
F10_1 C49_1 F12_1 109.0(6) . . ?
F10_1 C49_1 C47_1 113.6(6) . . ?
F11_1 C49_1 F12_1 109.4(7) . . ?
F11_1 C49_1 C47_1 109.6(5) . . ?
F12_1 C49_1 C47_1 107.8(6) . . ?
F13_1 C50_1 F15_1 109.4(8) . . ?
F13_1 C50_1 C47_1 111.7(6) . . ?
F14_1 C50_1 F13_1 106.6(7) . . ?
F14_1 C50_1 F15_1 104.7(8) . . ?
F14_1 C50_1 C47_1 111.7(7) . . ?
F15_1 C50_1 C47_1 112.4(6) . . ?
C47_2 O1_2 Al1 145.5(6) . . ?
O1_2 C47_2 C48_2 107.5(6) . . ?
O1_2 C47_2 C49_2 110.2(6) . . ?
O1_2 C47_2 C50_2 110.8(7) . . ?
C49_2 C47_2 C48_2 109.9(6) . . ?
C49_2 C47_2 C50_2 108.9(7) . . ?
C50_2 C47_2 C48_2 109.5(7) . . ?
F7_2 C48_2 C47_2 110.6(7) . . ?
F8_2 C48_2 F7_2 108.9(8) . . ?
F8_2 C48_2 C47_2 110.9(7) . . ?
F9_2 C48_2 F7_2 107.5(8) . . ?
F9_2 C48_2 F8_2 108.5(7) . . ?
F9_2 C48_2 C47_2 110.4(6) . . ?
F10_2 C49_2 F11_2 111.3(9) . . ?
F10_2 C49_2 F12_2 105.5(7) . . ?
F10_2 C49_2 C47_2 113.6(7) . . ?
F11_2 C49_2 F12_2 108.3(8) . . ?
F11_2 C49_2 C47_2 110.2(7) . . ?
F12_2 C49_2 C47_2 107.8(6) . . ?
F13_2 C50_2 F14_2 107.3(8) . . ?
F13_2 C50_2 C47_2 112.7(9) . . ?
F14_2 C50_2 C47_2 111.5(7) . . ?
F15_2 C50_2 F13_2 106.0(9) . . ?
F15_2 C50_2 F14_2 109.3(9) . . ?
F15_2 C50_2 C47_2 109.8(7) . . ?
C48_3 F9_3 F15_19 164.5(9) . . ?
C47_3 O1_3 Al2 150.9(4) . . ?
O1_3 C47_3 C48_3 109.8(5) . . ?
O1_3 C47_3 C49_3 111.0(5) . . ?
O1_3 C47_3 C50_3 110.3(6) . . ?
C49_3 C47_3 C48_3 109.0(7) . . ?
C49_3 C47_3 C50_3 109.1(6) . . ?
C50_3 C47_3 C48_3 107.6(6) . . ?
F7_3 C48_3 F8_3 106.3(8) . . ?
F7_3 C48_3 F9_3 116.2(10) . . ?
F7_3 C48_3 C47_3 113.0(8) . . ?
F8_3 C48_3 C47_3 108.5(8) . . ?
F9_3 C48_3 F8_3 102.3(9) . . ?
F9_3 C48_3 C47_3 109.7(6) . . ?
F10_3 C49_3 F11_3 106.8(8) . . ?
F10_3 C49_3 F12_3 103.9(8) . . ?
F10_3 C49_3 C47_3 115.6(7) . . ?
F11_3 C49_3 F12_3 114.3(8) . . ?
F11_3 C49_3 C47_3 110.8(7) . . ?
F12_3 C49_3 C47_3 105.5(7) . . ?
F13_3 C50_3 C47_3 112.9(7) . . ?
F14_3 C50_3 F13_3 105.2(7) . . ?
F14_3 C50_3 F15_3 108.0(8) . . ?
F14_3 C50_3 C47_3 112.6(6) . . ?
F15_3 C50_3 F13_3 105.7(7) . . ?
F15_3 C50_3 C47_3 112.0(6) . . ?
C47_4 O1_4 Al1 150.4(8) . . ?
O1_4 C47_4 C48_4 110.4(9) . . ?
O1_4 C47_4 C49_4 113.7(8) . . ?
O1_4 C47_4 C50_4 106.8(8) . . ?
C48_4 C47_4 C49_4 110.3(7) . . ?
C50_4 C47_4 C48_4 107.1(9) . . ?
C50_4 C47_4 C49_4 108.3(7) . . ?
F7_4 C48_4 F8_4 103.4(11) . . ?
F7_4 C48_4 F9_4 109.7(13) . . ?
F7_4 C48_4 C47_4 111.5(10) . . ?
F8_4 C48_4 C47_4 111.6(9) . . ?
F9_4 C48_4 F8_4 115.5(11) . . ?
F9_4 C48_4 C47_4 105.2(9) . . ?
F10_4 C49_4 F11_4 109.1(8) . . ?
F10_4 C49_4 F12_4 106.1(9) . . ?
F10_4 C49_4 C47_4 114.6(8) . . ?
F11_4 C49_4 F12_4 107.2(8) . . ?
F11_4 C49_4 C47_4 110.7(7) . . ?
F12_4 C49_4 C47_4 108.9(7) . . ?
F13_4 C50_4 F15_4 112.0(10) . . ?
F13_4 C50_4 C47_4 110.1(10) . . ?
F14_4 C50_4 F13_4 104.4(12) . . ?
F14_4 C50_4 F15_4 108.0(11) . . ?
F14_4 C50_4 C47_4 112.5(9) . . ?
F15_4 C50_4 C47_4 109.7(9) . . ?
C47_5 O1_5 Al2 149.6(9) . . ?
O1_5 C47_5 C48_5 113.7(8) . . ?
O1_5 C47_5 C49_5 111.8(10) . . ?
O1_5 C47_5 C50_5 106.2(9) . . ?
C48_5 C47_5 C49_5 109.2(8) . . ?
C48_5 C47_5 C50_5 106.5(8) . . ?
C49_5 C47_5 C50_5 109.2(9) . . ?
F7_5 C48_5 F8_5 110.5(9) . . ?
F7_5 C48_5 F9_5 103.2(9) . . ?
F7_5 C48_5 C47_5 115.3(8) . . ?
F8_5 C48_5 C47_5 112.4(8) . . ?
F9_5 C48_5 F8_5 105.5(9) . . ?
F9_5 C48_5 C47_5 109.1(7) . . ?
F10_5 C49_5 F11_5 102.1(13) . . ?
F10_5 C49_5 F12_5 107.8(14) . . ?
F10_5 C49_5 C47_5 107.8(11) . . ?
F11_5 C49_5 F12_5 116.0(14) . . ?
F11_5 C49_5 C47_5 109.7(12) . . ?
F12_5 C49_5 C47_5 112.6(11) . . ?
F13_5 C50_5 F15_5 107.8(12) . . ?
F13_5 C50_5 C47_5 114.2(10) . . ?
F14_5 C50_5 F13_5 110.0(11) . . ?
F14_5 C50_5 F15_5 101.4(11) . . ?
F14_5 C50_5 C47_5 113.7(10) . . ?
F15_5 C50_5 C47_5 108.8(8) . . ?
C47_6 O1_6 Al1 147.9(6) . . ?
O1_6 C47_6 C48_6 112.2(7) . . ?
O1_6 C47_6 C49_6 111.0(8) . . ?
O1_6 C47_6 C50_6 103.5(8) . . ?
C49_6 C47_6 C48_6 109.9(8) . . ?
C49_6 C47_6 C50_6 110.1(8) . . ?
C50_6 C47_6 C48_6 110.0(8) . . ?
F7_6 C48_6 F8_6 107.5(11) . . ?
F7_6 C48_6 C47_6 111.2(8) . . ?
F8_6 C48_6 C47_6 112.3(8) . . ?
F9_6 C48_6 F7_6 108.8(10) . . ?
F9_6 C48_6 F8_6 106.1(10) . . ?
F9_6 C48_6 C47_6 110.6(9) . . ?
F10_6 C49_6 F12_6 108.3(10) . . ?
F10_6 C49_6 C47_6 109.1(9) . . ?
F11_6 C49_6 F10_6 106.6(10) . . ?
F11_6 C49_6 F12_6 109.3(11) . . ?
F11_6 C49_6 C47_6 113.5(9) . . ?
F12_6 C49_6 C47_6 109.9(8) . . ?
F13_6 C50_6 F14_6 108.0(10) . . ?
F13_6 C50_6 F15_6 100.9(10) . . ?
F13_6 C50_6 C47_6 110.8(9) . . ?
F14_6 C50_6 C47_6 108.6(9) . . ?
F15_6 C50_6 F14_6 121.9(12) . . ?
F15_6 C50_6 C47_6 106.2(8) . . ?
C47_7 O1_7 Al3 148.4(8) . . ?
O1_7 C47_7 C48_7 110.9(7) . . ?
O1_7 C47_7 C49_7 109.4(8) . . ?
O1_7 C47_7 C50_7 110.0(7) . . ?
C48_7 C47_7 C50_7 106.5(8) . . ?
C49_7 C47_7 C48_7 111.5(8) . . ?
C49_7 C47_7 C50_7 108.5(8) . . ?
F7_7 C48_7 F8_7 107.0(12) . . ?
F7_7 C48_7 F9_7 106.1(9) . . ?
F7_7 C48_7 C47_7 114.1(9) . . ?
F8_7 C48_7 F9_7 107.4(11) . . ?
F8_7 C48_7 C47_7 112.6(10) . . ?
F9_7 C48_7 C47_7 109.2(9) . . ?
F10_7 C49_7 F12_7 105.5(11) . . ?
F10_7 C49_7 C47_7 111.4(9) . . ?
F11_7 C49_7 F10_7 106.9(9) . . ?
F11_7 C49_7 F12_7 113.8(13) . . ?
F11_7 C49_7 C47_7 110.5(8) . . ?
F12_7 C49_7 C47_7 108.7(9) . . ?
F13_7 C50_7 F15_7 107.7(9) . . ?
F13_7 C50_7 C47_7 114.8(8) . . ?
F14_7 C50_7 F13_7 106.1(10) . . ?
F14_7 C50_7 F15_7 107.7(10) . . ?
F14_7 C50_7 C47_7 109.6(8) . . ?
F15_7 C50_7 C47_7 110.6(9) . . ?
C47_8 O1_8 Al4 155.7(4) . . ?
O1_8 C47_8 C48_8 113.8(5) . . ?
O1_8 C47_8 C49_8 109.3(4) . . ?
O1_8 C47_8 C50_8 107.0(4) . . ?
C48_8 C47_8 C50_8 109.2(5) . . ?
C49_8 C47_8 C48_8 107.5(4) . . ?
C49_8 C47_8 C50_8 110.2(4) . . ?
F7_8 C48_8 F8_8 109.5(7) . . ?
F7_8 C48_8 F9_8 114.7(9) . . ?
F7_8 C48_8 C47_8 114.2(6) . . ?
F8_8 C48_8 F9_8 102.4(7) . . ?
F8_8 C48_8 C47_8 108.2(6) . . ?
F9_8 C48_8 C47_8 107.0(6) . . ?
F10_8 C49_8 F12_8 111.0(6) . . ?
F10_8 C49_8 C47_8 110.0(4) . . ?
F11_8 C49_8 F10_8 104.8(5) . . ?
F11_8 C49_8 F12_8 106.1(5) . . ?
F11_8 C49_8 C47_8 113.9(5) . . ?
F12_8 C49_8 C47_8 110.9(4) . . ?
F13_8 C50_8 C47_8 112.1(5) . . ?
F14_8 C50_8 F13_8 104.0(7) . . ?
F14_8 C50_8 C47_8 110.4(4) . . ?
F15_8 C50_8 F13_8 107.8(7) . . ?
F15_8 C50_8 F14_8 110.0(7) . . ?
F15_8 C50_8 C47_8 112.2(5) . . ?
C47_9 O1_9 Al3 155.4(12) . . ?
O1_9 C47_9 C48_9 109.1(9) . . ?
O1_9 C47_9 C49_9 111.8(10) . . ?
O1_9 C47_9 C50_9 105.1(10) . . ?
C49_9 C47_9 C48_9 111.3(8) . . ?
C49_9 C47_9 C50_9 109.5(9) . . ?
C50_9 C47_9 C48_9 109.8(9) . . ?
F7_9 C48_9 F9_9 110.9(10) . . ?
F7_9 C48_9 C47_9 110.8(10) . . ?
F8_9 C48_9 F7_9 105.0(11) . . ?
F8_9 C48_9 F9_9 114.9(13) . . ?
F8_9 C48_9 C47_9 111.4(9) . . ?
F9_9 C48_9 C47_9 104.0(9) . . ?
F10_9 C49_9 F12_9 106.0(11) . . ?
F10_9 C49_9 C47_9 106.6(11) . . ?
F11_9 C49_9 F10_9 110.2(12) . . ?
F11_9 C49_9 F12_9 109.8(11) . . ?
F11_9 C49_9 C47_9 116.4(10) . . ?
F12_9 C49_9 C47_9 107.2(9) . . ?
F13_9 C50_9 F14_9 106.0(13) . . ?
F13_9 C50_9 C47_9 109.3(11) . . ?
F14_9 C50_9 C47_9 112.1(10) . . ?
F15_9 C50_9 F13_9 101.2(13) . . ?
F15_9 C50_9 F14_9 117.0(13) . . ?
F15_9 C50_9 C47_9 110.4(10) . . ?
C47_10 O1_10 Al4 153.4(8) . . ?
O1_10 C47_10 C48_10 109.1(7) . . ?
O1_10 C47_10 C49_10 109.2(8) . . ?
O1_10 C47_10 C50_10 112.6(8) . . ?
C49_10 C47_10 C48_10 110.1(7) . . ?
C49_10 C47_10 C50_10 108.8(8) . . ?
C50_10 C47_10 C48_10 107.0(8) . . ?
F7_10 C48_10 F8_10 105.7(7) . . ?
F7_10 C48_10 F9_10 112.5(11) . . ?
F7_10 C48_10 C47_10 114.3(8) . . ?
F8_10 C48_10 C47_10 109.8(8) . . ?
F9_10 C48_10 F8_10 105.0(9) . . ?
F9_10 C48_10 C47_10 109.0(7) . . ?
F10_10 C49_10 F12_10 104.6(10) . . ?
F10_10 C49_10 C47_10 112.1(8) . . ?
F11_10 C49_10 F10_10 107.2(10) . . ?
F11_10 C49_10 F12_10 112.1(11) . . ?
F11_10 C49_10 C47_10 112.5(8) . . ?
F12_10 C49_10 C47_10 108.0(9) . . ?
F13_10 C50_10 C47_10 113.3(10) . . ?
F14_10 C50_10 F13_10 104.5(12) . . ?
F14_10 C50_10 F15_10 109.3(12) . . ?
F14_10 C50_10 C47_10 111.0(10) . . ?
F15_10 C50_10 F13_10 106.4(12) . . ?
F15_10 C50_10 C47_10 112.0(9) . . ?
C47_11 O1_11 Al4 145.8(7) . . ?
O1_11 C47_11 C48_11 108.5(8) . . ?
O1_11 C47_11 C49_11 115.7(8) . . ?
O1_11 C47_11 C50_11 106.1(8) . . ?
C49_11 C47_11 C48_11 107.3(7) . . ?
C50_11 C47_11 C48_11 107.8(7) . . ?
C50_11 C47_11 C49_11 111.1(7) . . ?
F7_11 C48_11 F8_11 107.9(9) . . ?
F7_11 C48_11 F9_11 112.7(10) . . ?
F7_11 C48_11 C47_11 113.5(8) . . ?
F8_11 C48_11 C47_11 107.3(8) . . ?
F9_11 C48_11 F8_11 104.9(9) . . ?
F9_11 C48_11 C47_11 110.0(8) . . ?
F10_11 C49_11 F12_11 101.3(8) . . ?
F10_11 C49_11 C47_11 117.3(8) . . ?
F11_11 C49_11 F10_11 108.2(8) . . ?
F11_11 C49_11 F12_11 113.1(9) . . ?
F11_11 C49_11 C47_11 110.0(8) . . ?
F12_11 C49_11 C47_11 106.9(7) . . ?
F13_11 C50_11 F14_11 92.8(12) . . ?
F13_11 C50_11 C47_11 115.2(10) . . ?
F14_11 C50_11 C47_11 111.6(9) . . ?
F15_11 C50_11 F13_11 110.3(12) . . ?
F15_11 C50_11 F14_11 108.5(11) . . ?
F15_11 C50_11 C47_11 115.9(9) . . ?
C47_12 O1_12 Al3 148.6(7) . . ?
O1_12 C47_12 C48_12 106.6(8) . . ?
O1_12 C47_12 C49_12 111.3(8) . . ?
O1_12 C47_12 C50_12 108.9(8) . . ?
C49_12 C47_12 C48_12 104.9(8) . . ?
C49_12 C47_12 C50_12 111.6(8) . . ?
C50_12 C47_12 C48_12 113.5(8) . . ?
F7_12 C48_12 F8_12 105.0(13) . . ?
F7_12 C48_12 F9_12 116.2(11) . . ?
F7_12 C48_12 C47_12 110.7(9) . . ?
F8_12 C48_12 C47_12 106.9(10) . . ?
F9_12 C48_12 F8_12 104.2(12) . . ?
F9_12 C48_12 C47_12 112.9(10) . . ?
F10_12 C49_12 C47_12 108.5(9) . . ?
F11_12 C49_12 F10_12 98.4(12) . . ?
F11_12 C49_12 F12_12 111.6(12) . . ?
F11_12 C49_12 C47_12 117.8(10) . . ?
F12_12 C49_12 F10_12 108.9(11) . . ?
F12_12 C49_12 C47_12 110.7(9) . . ?
F13_12 C50_12 F14_12 112.9(11) . . ?
F13_12 C50_12 C47_12 110.9(9) . . ?
F14_12 C50_12 C47_12 107.1(9) . . ?
F15_12 C50_12 F13_12 104.9(11) . . ?
F15_12 C50_12 F14_12 105.6(11) . . ?
F15_12 C50_12 C47_12 115.5(8) . . ?
C47_13 O1_13 Al3 151.1(8) . . ?
O1_13 C47_13 C48_13 112.6(10) . . ?
O1_13 C47_13 C49_13 108.0(9) . . ?
O1_13 C47_13 C50_13 112.7(9) . . ?
C48_13 C47_13 C49_13 110.5(10) . . ?
C48_13 C47_13 C50_13 105.4(10) . . ?
C50_13 C47_13 C49_13 107.6(10) . . ?
F7_13 C48_13 F8_13 107.4(14) . . ?
F7_13 C48_13 F9_13 108.6(14) . . ?
F7_13 C48_13 C47_13 117.3(12) . . ?
F8_13 C48_13 C47_13 110.7(12) . . ?
F9_13 C48_13 F8_13 97.9(13) . . ?
F9_13 C48_13 C47_13 113.1(11) . . ?
F10_13 C49_13 F11_13 97.1(14) . . ?
F10_13 C49_13 F12_13 118.6(14) . . ?
F10_13 C49_13 C47_13 112.0(13) . . ?
F11_13 C49_13 F12_13 104.0(11) . . ?
F11_13 C49_13 C47_13 110.3(11) . . ?
F12_13 C49_13 C47_13 113.0(10) . . ?
F13_13 C50_13 F14_13 102.1(12) . . ?
F13_13 C50_13 C47_13 114.0(9) . . ?
F14_13 C50_13 C47_13 106.4(11) . . ?
F15_13 C50_13 F13_13 110.9(11) . . ?
F15_13 C50_13 F14_13 107.2(14) . . ?
F15_13 C50_13 C47_13 115.1(10) . . ?
C47_14 O1_14 Al3 141.7(10) . . ?
O1_14 C47_14 C48_14 114.0(11) . . ?
O1_14 C47_14 C49_14 111.0(12) . . ?
O1_14 C47_14 C50_14 107.3(9) . . ?
C49_14 C47_14 C48_14 107.5(10) . . ?
C49_14 C47_14 C50_14 112.0(10) . . ?
C50_14 C47_14 C48_14 105.0(9) . . ?
F7_14 C48_14 C47_14 112.7(10) . . ?
F8_14 C48_14 F7_14 109.3(10) . . ?
F8_14 C48_14 C47_14 108.0(10) . . ?
F9_14 C48_14 F7_14 106.9(11) . . ?
F9_14 C48_14 F8_14 108.9(11) . . ?
F9_14 C48_14 C47_14 110.9(9) . . ?
F10_14 C49_14 F11_14 104.7(17) . . ?
F10_14 C49_14 F12_14 107.1(16) . . ?
F10_14 C49_14 C47_14 113.0(16) . . ?
F11_14 C49_14 F12_14 109.4(13) . . ?
F11_14 C49_14 C47_14 106.6(12) . . ?
F12_14 C49_14 C47_14 115.5(12) . . ?
F13_14 C50_14 F14_14 108.1(11) . . ?
F13_14 C50_14 C47_14 113.2(9) . . ?
F14_14 C50_14 C47_14 110.6(10) . . ?
F15_14 C50_14 F13_14 106.3(10) . . ?
F15_14 C50_14 F14_14 107.7(12) . . ?
F15_14 C50_14 C47_14 110.7(10) . . ?
C47_15 O1_15 Al4 146.8(7) . . ?
O1_15 C47_15 C48_15 106.2(8) . . ?
O1_15 C47_15 C49_15 112.6(9) . . ?
O1_15 C47_15 C50_15 110.9(9) . . ?
C49_15 C47_15 C48_15 109.8(8) . . ?
C49_15 C47_15 C50_15 108.2(8) . . ?
C50_15 C47_15 C48_15 109.0(8) . . ?
F7_15 C48_15 F8_15 108.7(9) . . ?
F7_15 C48_15 F9_15 108.3(11) . . ?
F7_15 C48_15 C47_15 112.2(8) . . ?
F8_15 C48_15 F9_15 106.5(11) . . ?
F8_15 C48_15 C47_15 111.5(8) . . ?
F9_15 C48_15 C47_15 109.4(9) . . ?
F10_15 C49_15 F12_15 109.8(10) . . ?
F10_15 C49_15 C47_15 112.0(9) . . ?
F11_15 C49_15 F10_15 109.6(9) . . ?
F11_15 C49_15 F12_15 107.8(10) . . ?
F11_15 C49_15 C47_15 109.9(9) . . ?
F12_15 C49_15 C47_15 107.7(8) . . ?
F13_15 C50_15 F14_15 107.8(11) . . ?
F13_15 C50_15 C47_15 110.8(9) . . ?
F14_15 C50_15 C47_15 112.2(10) . . ?
F15_15 C50_15 F13_15 107.7(12) . . ?
F15_15 C50_15 F14_15 109.1(11) . . ?
F15_15 C50_15 C47_15 109.2(10) . . ?
C47_16 O1_16 Al4 153.7(15) . . ?
O1_16 C47_16 C48_16 111.2(12) . . ?
O1_16 C47_16 C49_16 110.0(12) . . ?
O1_16 C47_16 C50_16 114.7(12) . . ?
C49_16 C47_16 C48_16 100.7(11) . . ?
C50_16 C47_16 C48_16 111.5(11) . . ?
C50_16 C47_16 C49_16 107.7(11) . . ?
F7_16 C48_16 F8_16 123.5(16) . . ?
F7_16 C48_16 C47_16 102.0(12) . . ?
F8_16 C48_16 C47_16 111.8(12) . . ?
F9_16 C48_16 F7_16 115.4(15) . . ?
F9_16 C48_16 F8_16 92.2(13) . . ?
F9_16 C48_16 C47_16 112.2(12) . . ?
F10_16 C49_16 C47_16 112.6(14) . . ?
F11_16 C49_16 F10_16 105.4(16) . . ?
F11_16 C49_16 F12_16 121.2(18) . . ?
F11_16 C49_16 C47_16 103.9(13) . . ?
F12_16 C49_16 F10_16 104.5(15) . . ?
F12_16 C49_16 C47_16 109.4(13) . . ?
F13_16 C50_16 F14_16 111.3(17) . . ?
F13_16 C50_16 C47_16 110.6(14) . . ?
F14_16 C50_16 C47_16 108.2(11) . . ?
F15_16 C50_16 F13_16 105.7(16) . . ?
F15_16 C50_16 F14_16 100.8(12) . . ?
F15_16 C50_16 C47_16 120.0(13) . . ?
C47_17 O1_17 Al3 144.1(9) . . ?
O1_17 C47_17 C48_17 107.8(10) . . ?
O1_17 C47_17 C49_17 113.4(10) . . ?
O1_17 C47_17 C50_17 105.9(8) . . ?
C49_17 C47_17 C48_17 110.4(9) . . ?
C49_17 C47_17 C50_17 108.4(9) . . ?
C50_17 C47_17 C48_17 110.7(9) . . ?
F7_17 C48_17 F8_17 104.4(13) . . ?
F7_17 C48_17 F9_17 113.0(12) . . ?
F7_17 C48_17 C47_17 110.4(10) . . ?
F8_17 C48_17 C47_17 110.4(13) . . ?
F9_17 C48_17 F8_17 107.3(14) . . ?
F9_17 C48_17 C47_17 111.1(10) . . ?
F10_17 C49_17 F11_17 102.7(11) . . ?
F10_17 C49_17 F12_17 111.0(12) . . ?
F10_17 C49_17 C47_17 112.1(11) . . ?
F11_17 C49_17 F12_17 110.6(12) . . ?
F11_17 C49_17 C47_17 112.1(10) . . ?
F12_17 C49_17 C47_17 108.3(9) . . ?
F13_17 C50_17 F15_17 111.8(10) . . ?
F13_17 C50_17 C47_17 111.0(10) . . ?
F14_17 C50_17 F13_17 106.5(10) . . ?
F14_17 C50_17 F15_17 108.9(11) . . ?
F14_17 C50_17 C47_17 110.1(9) . . ?
F15_17 C50_17 C47_17 108.5(9) . . ?
C47_18 O1_18 Al1 157.1(10) . . ?
O1_18 C47_18 C48_18 115.7(10) . . ?
O1_18 C47_18 C49_18 114.5(10) . . ?
O1_18 C47_18 C50_18 97.5(10) . . ?
C48_18 C47_18 C49_18 108.4(10) . . ?
C48_18 C47_18 C50_18 109.8(10) . . ?
C49_18 C47_18 C50_18 110.5(10) . . ?
F7_18 C48_18 F8_18 108.9(12) . . ?
F7_18 C48_18 F9_18 112.3(14) . . ?
F7_18 C48_18 C47_18 109.0(12) . . ?
F8_18 C48_18 C47_18 106.5(10) . . ?
F9_18 C48_18 F8_18 112.3(14) . . ?
F9_18 C48_18 C47_18 107.5(10) . . ?
F10_18 C49_18 F11_18 103.3(14) . . ?
F10_18 C49_18 F12_18 97.0(13) . . ?
F10_18 C49_18 C47_18 109.0(10) . . ?
F11_18 C49_18 F12_18 123.4(15) . . ?
F11_18 C49_18 C47_18 113.2(11) . . ?
F12_18 C49_18 C47_18 108.7(12) . . ?
F13_18 C50_18 F14_18 96.9(12) . . ?
F13_18 C50_18 F15_18 98.3(12) . . ?
F13_18 C50_18 C47_18 117.0(12) . . ?
F14_18 C50_18 C47_18 86.4(10) . . ?
F15_18 C50_18 F14_18 156.7(16) . . ?
F15_18 C50_18 C47_18 102.2(11) . . ?
C50_19 F15_19 F9_3 121.9(16) . . ?
C47_19 O1_19 Al2 151.6(17) . . ?
O1_19 C47_19 C48_19 108.1(12) . . ?
O1_19 C47_19 C49_19 113.8(13) . . ?
O1_19 C47_19 C50_19 106.6(12) . . ?
C48_19 C47_19 C50_19 108.6(11) . . ?
C49_19 C47_19 C48_19 120.0(12) . . ?
C49_19 C47_19 C50_19 98.4(10) . . ?
F7_19 C48_19 F8_19 102.9(15) . . ?
F7_19 C48_19 F9_19 115.9(16) . . ?
F7_19 C48_19 C47_19 117.7(13) . . ?
F8_19 C48_19 F9_19 102.3(15) . . ?
F8_19 C48_19 C47_19 111.8(13) . . ?
F9_19 C48_19 C47_19 105.2(13) . . ?
F10_19 C49_19 F11_19 117.4(18) . . ?
F10_19 C49_19 F12_19 93.2(13) . . ?
F10_19 C49_19 C47_19 114.6(14) . . ?
F11_19 C49_19 F12_19 111.2(15) . . ?
F11_19 C49_19 C47_19 108.8(13) . . ?
F12_19 C49_19 C47_19 110.7(12) . . ?
F13_19 C50_19 F14_19 107.5(15) . . ?
F13_19 C50_19 F15_19 102.9(14) . . ?
F13_19 C50_19 C47_19 113.2(13) . . ?
F14_19 C50_19 C47_19 102.3(11) . . ?
F15_19 C50_19 F14_19 117.7(17) . . ?
F15_19 C50_19 C47_19 113.4(13) . . ?
C47_20 O1_20 Al1 157.1(10) . . ?
O1_20 C47_20 C48_20 108.6(11) . . ?
O1_20 C47_20 C49_20 108.5(10) . . ?
O1_20 C47_20 C50_20 111.3(11) . . ?
C49_20 C47_20 C48_20 106.2(10) . . ?
C50_20 C47_20 C48_20 111.0(10) . . ?
C50_20 C47_20 C49_20 111.0(10) . . ?
F7_20 C48_20 F8_20 110.5(13) . . ?
F7_20 C48_20 F9_20 113.5(13) . . ?
F7_20 C48_20 C47_20 109.7(11) . . ?
F8_20 C48_20 F9_20 109.7(13) . . ?
F8_20 C48_20 C47_20 109.8(11) . . ?
F9_20 C48_20 C47_20 103.4(10) . . ?
F10_20 C49_20 F12_20 110.5(17) . . ?
F10_20 C49_20 C47_20 110.6(12) . . ?
F11_20 C49_20 F10_20 105.4(15) . . ?
F11_20 C49_20 F12_20 109.0(15) . . ?
F11_20 C49_20 C47_20 112.2(12) . . ?
F12_20 C49_20 C47_20 109.2(11) . . ?
F13_20 C50_20 F14_20 107.1(13) . . ?
F13_20 C50_20 F15_20 109.5(13) . . ?
F13_20 C50_20 C47_20 114.3(11) . . ?
F14_20 C50_20 F15_20 107.6(13) . . ?
F14_20 C50_20 C47_20 108.8(11) . . ?
F15_20 C50_20 C47_20 109.3(10) . . ?
C47_21 O1_21 Al1 147.3(10) . . ?
O1_21 C47_21 C48_21 110.0(10) . . ?
O1_21 C47_21 C49_21 110.8(9) . . ?
O1_21 C47_21 C50_21 109.3(9) . . ?
C48_21 C47_21 C50_21 108.1(9) . . ?
C49_21 C47_21 C48_21 109.3(10) . . ?
C49_21 C47_21 C50_21 109.3(9) . . ?
F7_21 C48_21 F8_21 106.5(14) . . ?
F7_21 C48_21 F9_21 113.6(14) . . ?
F7_21 C48_21 C47_21 112.1(11) . . ?
F8_21 C48_21 C47_21 107.8(10) . . ?
F9_21 C48_21 F8_21 105.4(15) . . ?
F9_21 C48_21 C47_21 111.1(11) . . ?
F10_21 C49_21 F11_21 108.1(12) . . ?
F10_21 C49_21 F12_21 104.5(14) . . ?
F10_21 C49_21 C47_21 113.6(11) . . ?
F11_21 C49_21 F12_21 110.1(13) . . ?
F11_21 C49_21 C47_21 109.5(10) . . ?
F12_21 C49_21 C47_21 110.9(12) . . ?
F13_21 C50_21 F15_21 109.5(12) . . ?
F13_21 C50_21 C47_21 111.5(10) . . ?
F14_21 C50_21 F13_21 105.2(13) . . ?
F14_21 C50_21 F15_21 110.6(14) . . ?
F14_21 C50_21 C47_21 110.1(11) . . ?
F15_21 C50_21 C47_21 109.9(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 F1 2.382(3) . ?
Y1 F2 2.383(3) . ?
Y1 F3 2.379(3) . ?
Y1 F4 2.357(3) . ?
Y1 F5 2.399(3) . ?
Y1 F6 2.389(2) . ?
Y1 C1 2.560(4) . ?
Y1 C2 2.577(4) . ?
Y1 C3 2.571(4) . ?
Y1 C4 2.582(4) . ?
Y1 C5 2.572(4) . ?
F1 C11 1.419(4) . ?
F2 C17 1.416(5) . ?
F3 C23 1.423(5) . ?
F4 C29 1.371(4) . ?
F5 C35 1.413(5) . ?
F6 C41 1.414(5) . ?
C1 C2 1.423(7) . ?
C1 C5 1.419(7) . ?
C1 C6 1.506(6) . ?
C2 C3 1.421(6) . ?
C2 C7 1.494(7) . ?
C3 C4 1.421(6) . ?
C3 C8 1.488(6) . ?
C4 C5 1.423(6) . ?
C4 C9 1.504(6) . ?
C5 C10 1.508(7) . ?
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 C12 1.368(7) . ?
C11 C16 1.344(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.358(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.381(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(6) . ?
C17 C22 1.376(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.384(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.365(9) . ?
C23 C28 1.365(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.381(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(13) . ?
C26 H26 0.9500 . ?
C26 C27 1.406(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 C34 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.365(8) . ?
C35 C40 1.382(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.369(9) . ?
C38 H38 0.9500 . ?
C38 C39 1.421(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.370(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.365(7) . ?
C41 C46 1.371(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.377(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.410(9) . ?
C46 H46 0.9500 . ?
Al1 F7 1.763(3) . ?
Al1 O1_2 1.694(5) . ?
Al1 O1_4 1.657(8) . ?
Al1 O1_6 1.708(6) . ?
Al1 O1_18 1.656(9) . ?
Al1 O1_20 1.716(11) . ?
Al1 O1_21 1.722(8) . ?
Al2 F7 1.768(3) . ?
Al2 O1_1 1.702(4) . ?
Al2 O1_3 1.701(4) . ?
Al2 O1_5 1.735(11) . ?
Al2 O1_19 1.672(15) . ?
Al3 F8 1.760(3) . ?
Al3 O1_7 1.790(7) . ?
Al3 O1_9 1.658(8) . ?
Al3 O1_12 1.652(7) . ?
Al3 O1_13 1.800(7) . ?
Al3 O1_14 1.734(9) . ?
Al3 O1_17 1.607(8) . ?
Al4 F8 1.752(3) . ?
Al4 O1_8 1.677(4) . ?
Al4 O1_10 1.718(7) . ?
Al4 O1_11 1.721(7) . ?
Al4 O1_15 1.686(8) . ?
Al4 O1_16 1.694(10) . ?
F9 C50 1.331(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C52 1.3900 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C54 1.484(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.503(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.485(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.545(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.527(18) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
F7_1 C48_1 1.301(7) . ?
F8_1 C48_1 1.350(8) . ?
F9_1 C48_1 1.303(7) . ?
F10_1 C49_1 1.303(8) . ?
F11_1 C49_1 1.335(9) . ?
F12_1 C49_1 1.349(9) . ?
F13_1 C50_1 1.317(9) . ?
F14_1 C50_1 1.307(9) . ?
F15_1 C50_1 1.322(9) . ?
O1_1 C47_1 1.315(6) . ?
C47_1 C48_1 1.582(8) . ?
C47_1 C49_1 1.554(8) . ?
C47_1 C50_1 1.537(8) . ?
F7_2 C48_2 1.341(8) . ?
F8_2 C48_2 1.331(10) . ?
F9_2 C48_2 1.323(10) . ?
F10_2 C49_2 1.320(9) . ?
F11_2 C49_2 1.320(11) . ?
F12_2 C49_2 1.359(9) . ?
F13_2 C50_2 1.328(10) . ?
F14_2 C50_2 1.333(10) . ?
F15_2 C50_2 1.328(11) . ?
O1_2 C47_2 1.347(8) . ?
C47_2 C48_2 1.555(9) . ?
C47_2 C49_2 1.543(9) . ?
C47_2 C50_2 1.542(10) . ?
F7_3 C48_3 1.290(10) . ?
F8_3 C48_3 1.347(11) . ?
F9_3 C48_3 1.321(10) . ?
F9_3 F15_19 1.78(2) . ?
F10_3 C49_3 1.302(9) . ?
F11_3 C49_3 1.313(10) . ?
F12_3 C49_3 1.355(10) . ?
F13_3 C50_3 1.356(8) . ?
F14_3 C50_3 1.286(9) . ?
F15_3 C50_3 1.323(9) . ?
O1_3 C47_3 1.351(7) . ?
C47_3 C48_3 1.578(9) . ?
C47_3 C49_3 1.535(9) . ?
C47_3 C50_3 1.540(9) . ?
F7_4 C48_4 1.330(12) . ?
F8_4 C48_4 1.370(12) . ?
F9_4 C48_4 1.353(13) . ?
F10_4 C49_4 1.298(10) . ?
F11_4 C49_4 1.304(9) . ?
F12_4 C49_4 1.351(10) . ?
F13_4 C50_4 1.330(11) . ?
F14_4 C50_4 1.319(13) . ?
F15_4 C50_4 1.347(11) . ?
O1_4 C47_4 1.350(9) . ?
C47_4 C48_4 1.563(11) . ?
C47_4 C49_4 1.567(10) . ?
C47_4 C50_4 1.541(11) . ?
F7_5 C48_5 1.306(9) . ?
F8_5 C48_5 1.339(10) . ?
F9_5 C48_5 1.318(10) . ?
F10_5 C49_5 1.308(12) . ?
F11_5 C49_5 1.336(13) . ?
F12_5 C49_5 1.341(13) . ?
F13_5 C50_5 1.315(11) . ?
F14_5 C50_5 1.312(12) . ?
F15_5 C50_5 1.340(12) . ?
O1_5 C47_5 1.333(10) . ?
C47_5 C48_5 1.549(10) . ?
C47_5 C49_5 1.558(11) . ?
C47_5 C50_5 1.577(11) . ?
F7_6 C48_6 1.319(11) . ?
F8_6 C48_6 1.334(11) . ?
F9_6 C48_6 1.318(11) . ?
F10_6 C49_6 1.326(12) . ?
F11_6 C49_6 1.292(12) . ?
F12_6 C49_6 1.341(12) . ?
F13_6 C50_6 1.328(12) . ?
F14_6 C50_6 1.365(12) . ?
F15_6 C50_6 1.342(12) . ?
O1_6 C47_6 1.348(9) . ?
C47_6 C48_6 1.544(11) . ?
C47_6 C49_6 1.527(11) . ?
C47_6 C50_6 1.535(11) . ?
F7_7 C48_7 1.314(10) . ?
F8_7 C48_7 1.323(12) . ?
F9_7 C48_7 1.355(12) . ?
F10_7 C49_7 1.333(11) . ?
F11_7 C49_7 1.316(11) . ?
F12_7 C49_7 1.348(12) . ?
F13_7 C50_7 1.317(10) . ?
F14_7 C50_7 1.318(12) . ?
F15_7 C50_7 1.334(11) . ?
O1_7 C47_7 1.369(9) . ?
C47_7 C48_7 1.556(11) . ?
C47_7 C49_7 1.550(11) . ?
C47_7 C50_7 1.559(11) . ?
F7_8 C48_8 1.279(9) . ?
F8_8 C48_8 1.314(8) . ?
F9_8 C48_8 1.332(9) . ?
F10_8 C49_8 1.314(7) . ?
F11_8 C49_8 1.293(6) . ?
F12_8 C49_8 1.320(7) . ?
F13_8 C50_8 1.294(7) . ?
F14_8 C50_8 1.288(7) . ?
F15_8 C50_8 1.265(7) . ?
O1_8 C47_8 1.347(6) . ?
C47_8 C48_8 1.560(8) . ?
C47_8 C49_8 1.558(6) . ?
C47_8 C50_8 1.563(7) . ?
F7_9 C48_9 1.327(11) . ?
F8_9 C48_9 1.309(12) . ?
F9_9 C48_9 1.345(12) . ?
F10_9 C49_9 1.345(12) . ?
F11_9 C49_9 1.315(11) . ?
F12_9 C49_9 1.374(12) . ?
F13_9 C50_9 1.319(13) . ?
F14_9 C50_9 1.340(13) . ?
F15_9 C50_9 1.303(12) . ?
O1_9 C47_9 1.334(10) . ?
C47_9 C48_9 1.550(11) . ?
C47_9 C49_9 1.523(11) . ?
C47_9 C50_9 1.550(12) . ?
F7_10 C48_10 1.301(10) . ?
F8_10 C48_10 1.349(11) . ?
F9_10 C48_10 1.343(11) . ?
F10_10 C49_10 1.329(10) . ?
F11_10 C49_10 1.277(10) . ?
F12_10 C49_10 1.350(12) . ?
F13_10 C50_10 1.319(12) . ?
F14_10 C50_10 1.304(12) . ?
F15_10 C50_10 1.304(12) . ?
O1_10 C47_10 1.340(9) . ?
C47_10 C48_10 1.581(10) . ?
C47_10 C49_10 1.540(10) . ?
C47_10 C50_10 1.546(11) . ?
F7_11 C48_11 1.265(11) . ?
F8_11 C48_11 1.343(11) . ?
F9_11 C48_11 1.303(10) . ?
F10_11 C49_11 1.341(9) . ?
F11_11 C49_11 1.272(10) . ?
F12_11 C49_11 1.356(10) . ?
F13_11 C50_11 1.317(13) . ?
F14_11 C50_11 1.334(11) . ?
F15_11 C50_11 1.279(11) . ?
O1_11 C47_11 1.343(9) . ?
C47_11 C48_11 1.604(11) . ?
C47_11 C49_11 1.533(10) . ?
C47_11 C50_11 1.526(10) . ?
F7_12 C48_12 1.294(11) . ?
F8_12 C48_12 1.340(12) . ?
F9_12 C48_12 1.295(11) . ?
F10_12 C49_12 1.365(12) . ?
F11_12 C49_12 1.257(11) . ?
F12_12 C49_12 1.333(12) . ?
F13_12 C50_12 1.336(11) . ?
F14_12 C50_12 1.344(12) . ?
F15_12 C50_12 1.303(11) . ?
O1_12 C47_12 1.343(10) . ?
C47_12 C48_12 1.566(11) . ?
C47_12 C49_12 1.530(11) . ?
C47_12 C50_12 1.532(11) . ?
F7_13 C48_13 1.285(13) . ?
F8_13 C48_13 1.352(13) . ?
F9_13 C48_13 1.289(13) . ?
F10_13 C49_13 1.305(13) . ?
F11_13 C49_13 1.326(13) . ?
F12_13 C49_13 1.335(11) . ?
F13_13 C50_13 1.298(11) . ?
F14_13 C50_13 1.351(13) . ?
F15_13 C50_13 1.279(12) . ?
O1_13 C47_13 1.358(11) . ?
C47_13 C48_13 1.541(12) . ?
C47_13 C49_13 1.550(11) . ?
C47_13 C50_13 1.547(12) . ?
F7_14 C48_14 1.330(11) . ?
F8_14 C48_14 1.323(11) . ?
F9_14 C48_14 1.312(12) . ?
F10_14 C49_14 1.332(13) . ?
F11_14 C49_14 1.331(13) . ?
F12_14 C49_14 1.372(13) . ?
F13_14 C50_14 1.331(10) . ?
F14_14 C50_14 1.346(13) . ?
F15_14 C50_14 1.319(12) . ?
O1_14 C47_14 1.362(11) . ?
C47_14 C48_14 1.568(12) . ?
C47_14 C49_14 1.528(12) . ?
C47_14 C50_14 1.545(11) . ?
F7_15 C48_15 1.319(10) . ?
F8_15 C48_15 1.323(11) . ?
F9_15 C48_15 1.336(12) . ?
F10_15 C49_15 1.336(11) . ?
F11_15 C49_15 1.329(12) . ?
F12_15 C49_15 1.348(11) . ?
F13_15 C50_15 1.323(12) . ?
F14_15 C50_15 1.331(12) . ?
F15_15 C50_15 1.301(12) . ?
O1_15 C47_15 1.349(10) . ?
C47_15 C48_15 1.558(11) . ?
C47_15 C49_15 1.542(11) . ?
C47_15 C50_15 1.552(11) . ?
F7_16 C48_16 1.339(13) . ?
F8_16 C48_16 1.343(13) . ?
F9_16 C48_16 1.336(14) . ?
F10_16 C49_16 1.338(14) . ?
F11_16 C49_16 1.299(14) . ?
F12_16 C49_16 1.333(14) . ?
F13_16 C50_16 1.330(14) . ?
F14_16 C50_16 1.351(13) . ?
F15_16 C50_16 1.308(13) . ?
O1_16 C47_16 1.341(12) . ?
C47_16 C48_16 1.572(13) . ?
C47_16 C49_16 1.571(13) . ?
C47_16 C50_16 1.523(12) . ?
F7_17 C48_17 1.335(12) . ?
F8_17 C48_17 1.338(13) . ?
F9_17 C48_17 1.338(12) . ?
F10_17 C49_17 1.304(13) . ?
F11_17 C49_17 1.326(12) . ?
F12_17 C49_17 1.344(12) . ?
F13_17 C50_17 1.321(11) . ?
F14_17 C50_17 1.313(12) . ?
F15_17 C50_17 1.335(12) . ?
O1_17 C47_17 1.344(11) . ?
C47_17 C48_17 1.562(12) . ?
C47_17 C49_17 1.546(12) . ?
C47_17 C50_17 1.553(11) . ?
F7_18 C48_18 1.319(13) . ?
F8_18 C48_18 1.374(13) . ?
F9_18 C48_18 1.328(13) . ?
F10_18 C49_18 1.313(13) . ?
F11_18 C49_18 1.326(13) . ?
F12_18 C49_18 1.346(13) . ?
F13_18 C50_18 1.295(12) . ?
F14_18 C50_18 1.362(13) . ?
F15_18 C50_18 1.326(13) . ?
O1_18 C47_18 1.351(12) . ?
C47_18 C48_18 1.525(12) . ?
C47_18 C49_18 1.534(12) . ?
C47_18 C50_18 1.594(13) . ?
F7_19 C48_19 1.299(13) . ?
F8_19 C48_19 1.360(14) . ?
F9_19 C48_19 1.363(14) . ?
F10_19 C49_19 1.299(13) . ?
F11_19 C49_19 1.327(12) . ?
F12_19 C49_19 1.397(13) . ?
F13_19 C50_19 1.284(14) . ?
F14_19 C50_19 1.350(14) . ?
F15_19 C50_19 1.316(13) . ?
O1_19 C47_19 1.327(12) . ?
C47_19 C48_19 1.555(12) . ?
C47_19 C49_19 1.542(12) . ?
C47_19 C50_19 1.580(13) . ?
F7_20 C48_20 1.311(13) . ?
F8_20 C48_20 1.328(13) . ?
F9_20 C48_20 1.336(13) . ?
F10_20 C49_20 1.330(13) . ?
F11_20 C49_20 1.320(13) . ?
F12_20 C49_20 1.344(13) . ?
F13_20 C50_20 1.312(12) . ?
F14_20 C50_20 1.331(13) . ?
F15_20 C50_20 1.332(12) . ?
O1_20 C47_20 1.344(11) . ?
C47_20 C48_20 1.567(12) . ?
C47_20 C49_20 1.545(12) . ?
C47_20 C50_20 1.535(12) . ?
F7_21 C48_21 1.294(13) . ?
F8_21 C48_21 1.337(13) . ?
F9_21 C48_21 1.332(13) . ?
F10_21 C49_21 1.322(12) . ?
F11_21 C49_21 1.330(12) . ?
F12_21 C49_21 1.344(13) . ?
F13_21 C50_21 1.319(12) . ?
F14_21 C50_21 1.318(12) . ?
F15_21 C50_21 1.324(12) . ?
O1_21 C47_21 1.347(11) . ?
C47_21 C48_21 1.557(12) . ?
C47_21 C49_21 1.533(12) . ?
C47_21 C50_21 1.566(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 F1 C11 C12 -76.4(7) . . . . ?
Y1 F1 C11 C16 103.1(6) . . . . ?
Y1 F2 C17 C18 93.0(5) . . . . ?
Y1 F2 C17 C22 -86.9(5) . . . . ?
Y1 F3 C23 C24 31.8(12) . . . . ?
Y1 F3 C23 C28 -147.1(9) . . . . ?
Y1 F4 C29 C30 77.5(8) . . . . ?
Y1 F4 C29 C34 -102.0(7) . . . . ?
Y1 F5 C35 C36 68.2(7) . . . . ?
Y1 F5 C35 C40 -112.0(6) . . . . ?
Y1 F6 C41 C42 -72.1(6) . . . . ?
Y1 F6 C41 C46 107.1(5) . . . . ?
Y1 C1 C2 C3 -66.4(3) . . . . ?
Y1 C1 C2 C7 117.6(4) . . . . ?
Y1 C1 C5 C4 67.1(3) . . . . ?
Y1 C1 C5 C10 -118.9(4) . . . . ?
Y1 C2 C3 C4 -67.2(3) . . . . ?
Y1 C2 C3 C8 119.5(4) . . . . ?
Y1 C3 C4 C5 -66.1(3) . . . . ?
Y1 C3 C4 C9 119.6(4) . . . . ?
Y1 C4 C5 C1 -66.5(3) . . . . ?
Y1 C4 C5 C10 119.7(5) . . . . ?
F1 C11 C12 C13 176.9(4) . . . . ?
F1 C11 C16 C15 -176.0(6) . . . . ?
F2 C17 C18 C19 -179.9(5) . . . . ?
F2 C17 C22 C21 178.2(5) . . . . ?
F3 C23 C24 C25 -178.4(5) . . . . ?
F3 C23 C28 C27 178.4(5) . . . . ?
F4 C29 C30 C31 -179.4(5) . . . . ?
F4 C29 C34 C33 179.4(5) . . . . ?
F5 C35 C36 C37 179.7(5) . . . . ?
F5 C35 C40 C39 180.0(5) . . . . ?
F6 C41 C42 C43 176.3(5) . . . . ?
F6 C41 C46 C45 -178.2(5) . . . . ?
C1 C2 C3 Y1 66.1(3) . . . . ?
C1 C2 C3 C4 -1.1(5) . . . . ?
C1 C2 C3 C8 -174.5(4) . . . . ?
C2 C1 C5 Y1 -67.3(3) . . . . ?
C2 C1 C5 C4 -0.2(5) . . . . ?
C2 C1 C5 C10 173.8(4) . . . . ?
C2 C3 C4 Y1 67.0(3) . . . . ?
C2 C3 C4 C5 1.0(5) . . . . ?
C2 C3 C4 C9 -173.3(4) . . . . ?
C3 C4 C5 Y1 66.1(3) . . . . ?
C3 C4 C5 C1 -0.4(5) . . . . ?
C3 C4 C5 C10 -174.2(4) . . . . ?
C5 C1 C2 Y1 67.2(3) . . . . ?
C5 C1 C2 C3 0.8(5) . . . . ?
C5 C1 C2 C7 -175.1(4) . . . . ?
C6 C1 C2 Y1 -118.6(4) . . . . ?
C6 C1 C2 C3 175.0(4) . . . . ?
C6 C1 C2 C7 -0.9(7) . . . . ?
C6 C1 C5 Y1 118.4(4) . . . . ?
C6 C1 C5 C4 -174.5(4) . . . . ?
C6 C1 C5 C10 -0.4(7) . . . . ?
C7 C2 C3 Y1 -118.0(4) . . . . ?
C7 C2 C3 C4 174.8(4) . . . . ?
C7 C2 C3 C8 1.5(7) . . . . ?
C8 C3 C4 Y1 -119.5(4) . . . . ?
C8 C3 C4 C5 174.4(4) . . . . ?
C8 C3 C4 C9 0.1(7) . . . . ?
C9 C4 C5 Y1 -119.8(5) . . . . ?
C9 C4 C5 C1 173.7(4) . . . . ?
C9 C4 C5 C10 -0.1(7) . . . . ?
C11 C12 C13 C14 -0.7(9) . . . . ?
C12 C11 C16 C15 3.4(9) . . . . ?
C12 C13 C14 C15 2.9(11) . . . . ?
C13 C14 C15 C16 -2.0(12) . . . . ?
C14 C15 C16 C11 -1.0(11) . . . . ?
C16 C11 C12 C13 -2.5(8) . . . . ?
C17 C18 C19 C20 1.8(10) . . . . ?
C18 C17 C22 C21 -1.8(9) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
C19 C20 C21 C22 -0.2(13) . . . . ?
C20 C21 C22 C17 1.8(11) . . . . ?
C22 C17 C18 C19 0.0(9) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C24 C23 C28 C27 -0.4(9) . . . . ?
C24 C25 C26 C27 0.6(11) . . . . ?
C25 C26 C27 C28 -0.7(11) . . . . ?
C26 C27 C28 C23 0.5(10) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C32 C33 C34 C29 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C35 C36 C37 C38 2.1(10) . . . . ?
C36 C35 C40 C39 -0.3(9) . . . . ?
C36 C37 C38 C39 -3.9(12) . . . . ?
C37 C38 C39 C40 3.6(12) . . . . ?
C38 C39 C40 C35 -1.5(10) . . . . ?
C40 C35 C36 C37 0.0(9) . . . . ?
C41 C42 C43 C44 2.6(10) . . . . ?
C42 C41 C46 C45 0.9(9) . . . . ?
C42 C43 C44 C45 -0.7(12) . . . . ?
C43 C44 C45 C46 -1.3(12) . . . . ?
C44 C45 C46 C41 1.2(11) . . . . ?
C46 C41 C42 C43 -2.7(9) . . . . ?
Al1 O1_2 C47_2 C48_2 -179.6(7) . . . . ?
Al1 O1_2 C47_2 C49_2 -59.9(11) . . . . ?
Al1 O1_2 C47_2 C50_2 60.7(11) . . . . ?
Al1 O1_4 C47_4 C48_4 -109.9(19) . . . . ?
Al1 O1_4 C47_4 C49_4 15(2) . . . . ?
Al1 O1_4 C47_4 C50_4 134.0(17) . . . . ?
Al1 O1_6 C47_6 C48_6 33.6(16) . . . . ?
Al1 O1_6 C47_6 C49_6 157.0(11) . . . . ?
Al1 O1_6 C47_6 C50_6 -85.0(14) . . . . ?
Al1 O1_18 C47_18 C48_18 172(2) . . . . ?
Al1 O1_18 C47_18 C49_18 -61(3) . . . . ?
Al1 O1_18 C47_18 C50_18 56(3) . . . . ?
Al1 O1_20 C47_20 C48_20 71(4) . . . . ?
Al1 O1_20 C47_20 C49_20 -174(3) . . . . ?
Al1 O1_20 C47_20 C50_20 -52(4) . . . . ?
Al1 O1_21 C47_21 C48_21 83.2(17) . . . . ?
Al1 O1_21 C47_21 C49_21 -155.8(13) . . . . ?
Al1 O1_21 C47_21 C50_21 -35.3(19) . . . . ?
Al2 O1_1 C47_1 C48_1 43.3(10) . . . . ?
Al2 O1_1 C47_1 C49_1 161.3(7) . . . . ?
Al2 O1_1 C47_1 C50_1 -75.3(10) . . . . ?
Al2 O1_3 C47_3 C48_3 -61.8(11) . . . . ?
Al2 O1_3 C47_3 C49_3 58.7(10) . . . . ?
Al2 O1_3 C47_3 C50_3 179.6(7) . . . . ?
Al2 O1_5 C47_5 C48_5 28(2) . . . . ?
Al2 O1_5 C47_5 C49_5 152.3(19) . . . . ?
Al2 O1_5 C47_5 C50_5 -89(2) . . . . ?
Al2 O1_19 C47_19 C48_19 73(3) . . . . ?
Al2 O1_19 C47_19 C49_19 -151(3) . . . . ?
Al2 O1_19 C47_19 C50_19 -44(3) . . . . ?
F7 Al1 O1_2 C47_2 91.5(9) . . . . ?
F7 Al1 O1_4 C47_4 76(2) . . . . ?
F7 Al1 O1_6 C47_6 116.9(13) . . . . ?
F7 Al1 O1_18 C47_18 -93(3) . . . . ?
F7 Al1 O1_20 C47_20 -147(3) . . . . ?
F7 Al1 O1_21 C47_21 -113.3(15) . . . . ?
F7 Al2 O1_1 C47_1 -107.5(8) . . . . ?
F7 Al2 O1_3 C47_3 -119.0(8) . . . . ?
F7 Al2 O1_5 C47_5 -94(2) . . . . ?
F7 Al2 O1_19 C47_19 -156(3) . . . . ?
Al3 O1_7 C47_7 C48_7 65.8(14) . . . . ?
Al3 O1_7 C47_7 C49_7 -170.8(9) . . . . ?
Al3 O1_7 C47_7 C50_7 -51.7(15) . . . . ?
Al3 O1_9 C47_9 C48_9 -153(2) . . . . ?
Al3 O1_9 C47_9 C49_9 -29(3) . . . . ?
Al3 O1_9 C47_9 C50_9 90(3) . . . . ?
Al3 O1_12 C47_12 C48_12 140.9(13) . . . . ?
Al3 O1_12 C47_12 C49_12 -105.3(14) . . . . ?
Al3 O1_12 C47_12 C50_12 18.1(18) . . . . ?
Al3 O1_13 C47_13 C48_13 -69.3(18) . . . . ?
Al3 O1_13 C47_13 C49_13 53.0(19) . . . . ?
Al3 O1_13 C47_13 C50_13 171.6(13) . . . . ?
Al3 O1_14 C47_14 C48_14 -67(3) . . . . ?
Al3 O1_14 C47_14 C49_14 54(3) . . . . ?
Al3 O1_14 C47_14 C50_14 177(2) . . . . ?
Al3 O1_17 C47_17 C48_17 -77.7(18) . . . . ?
Al3 O1_17 C47_17 C49_17 45(2) . . . . ?
Al3 O1_17 C47_17 C50_17 163.7(14) . . . . ?
Al4 O1_8 C47_8 C48_8 -54.7(13) . . . . ?
Al4 O1_8 C47_8 C49_8 65.4(12) . . . . ?
Al4 O1_8 C47_8 C50_8 -175.3(10) . . . . ?
Al4 O1_10 C47_10 C48_10 26(2) . . . . ?
Al4 O1_10 C47_10 C49_10 146.6(17) . . . . ?
Al4 O1_10 C47_10 C50_10 -92(2) . . . . ?
Al4 O1_11 C47_11 C48_11 -56.9(18) . . . . ?
Al4 O1_11 C47_11 C49_11 63.7(18) . . . . ?
Al4 O1_11 C47_11 C50_11 -172.6(13) . . . . ?
Al4 O1_15 C47_15 C48_15 169.3(17) . . . . ?
Al4 O1_15 C47_15 C49_15 -70(2) . . . . ?
Al4 O1_15 C47_15 C50_15 51(2) . . . . ?
Al4 O1_16 C47_16 C48_16 176(3) . . . . ?
Al4 O1_16 C47_16 C49_16 -73(3) . . . . ?
Al4 O1_16 C47_16 C50_16 49(4) . . . . ?
F8 Al3 O1_7 C47_7 -103.6(12) . . . . ?
F8 Al3 O1_9 C47_9 -132(3) . . . . ?
F8 Al3 O1_12 C47_12 -93.5(15) . . . . ?
F8 Al3 O1_13 C47_13 109.3(16) . . . . ?
F8 Al3 O1_14 C47_14 159(2) . . . . ?
F8 Al3 O1_17 C47_17 50.6(18) . . . . ?
F8 Al4 O1_8 C47_8 104.8(11) . . . . ?
F8 Al4 O1_10 C47_10 139.1(19) . . . . ?
F8 Al4 O1_11 C47_11 101.8(16) . . . . ?
F8 Al4 O1_15 C47_15 27(2) . . . . ?
F8 Al4 O1_16 C47_16 -177(3) . . . . ?
F9 C50 C51 C52 -179.2(8) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C47 C52 C51 0.0 . . . . ?
C48 C49 C50 F9 179.2(8) . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C49 C50 C51 C52 0.0 . . . . ?
C50 C51 C52 C47 0.0 . . . . ?
C52 C47 C48 C49 0.0 . . . . ?
C53 C54 C55 C56 167.3(18) . . . . ?
C54 C55 C56 C57 -176(2) . . . . ?
C55 C56 C57 C58 -178(2) . . . . ?
O1_1 Al2 O1_3 C47_3 127.1(8) . . . . ?
O1_1 Al2 O1_5 C47_5 22(2) . . . . ?
O1_1 Al2 O1_19 C47_19 -46(3) . . . . ?
O1_1 C47_1 C48_1 F7_1 158.5(5) . . . . ?
O1_1 C47_1 C48_1 F8_1 -80.6(6) . . . . ?
O1_1 C47_1 C48_1 F9_1 41.3(7) . . . . ?
O1_1 C47_1 C49_1 F10_1 168.8(6) . . . . ?
O1_1 C47_1 C49_1 F11_1 -71.0(8) . . . . ?
O1_1 C47_1 C49_1 F12_1 47.9(7) . . . . ?
O1_1 C47_1 C50_1 F13_1 163.6(7) . . . . ?
O1_1 C47_1 C50_1 F14_1 -77.1(9) . . . . ?
O1_1 C47_1 C50_1 F15_1 40.2(9) . . . . ?
C48_1 C47_1 C49_1 F10_1 -73.8(8) . . . . ?
C48_1 C47_1 C49_1 F11_1 46.4(7) . . . . ?
C48_1 C47_1 C49_1 F12_1 165.4(5) . . . . ?
C48_1 C47_1 C50_1 F13_1 45.3(9) . . . . ?
C48_1 C47_1 C50_1 F14_1 164.6(8) . . . . ?
C48_1 C47_1 C50_1 F15_1 -78.0(8) . . . . ?
C49_1 C47_1 C48_1 F7_1 38.5(7) . . . . ?
C49_1 C47_1 C48_1 F8_1 159.3(5) . . . . ?
C49_1 C47_1 C48_1 F9_1 -78.8(6) . . . . ?
C49_1 C47_1 C50_1 F13_1 -71.9(9) . . . . ?
C49_1 C47_1 C50_1 F14_1 47.4(9) . . . . ?
C49_1 C47_1 C50_1 F15_1 164.8(7) . . . . ?
C50_1 C47_1 C48_1 F7_1 -79.4(7) . . . . ?
C50_1 C47_1 C48_1 F8_1 41.5(7) . . . . ?
C50_1 C47_1 C48_1 F9_1 163.3(6) . . . . ?
C50_1 C47_1 C49_1 F10_1 43.1(9) . . . . ?
C50_1 C47_1 C49_1 F11_1 163.3(6) . . . . ?
C50_1 C47_1 C49_1 F12_1 -77.7(7) . . . . ?
O1_2 Al1 O1_4 C47_4 -165.8(18) . . . . ?
O1_2 Al1 O1_6 C47_6 2.8(14) . . . . ?
O1_2 C47_2 C48_2 F7_2 163.1(8) . . . . ?
O1_2 C47_2 C48_2 F8_2 -76.0(8) . . . . ?
O1_2 C47_2 C48_2 F9_2 44.2(9) . . . . ?
O1_2 C47_2 C49_2 F10_2 163.5(7) . . . . ?
O1_2 C47_2 C49_2 F11_2 -70.9(10) . . . . ?
O1_2 C47_2 C49_2 F12_2 47.0(9) . . . . ?
O1_2 C47_2 C50_2 F13_2 158.9(8) . . . . ?
O1_2 C47_2 C50_2 F14_2 -80.3(10) . . . . ?
O1_2 C47_2 C50_2 F15_2 41.0(10) . . . . ?
C48_2 C47_2 C49_2 F10_2 -78.2(9) . . . . ?
C48_2 C47_2 C49_2 F11_2 47.4(10) . . . . ?
C48_2 C47_2 C49_2 F12_2 165.3(7) . . . . ?
C48_2 C47_2 C50_2 F13_2 40.4(10) . . . . ?
C48_2 C47_2 C50_2 F14_2 161.2(8) . . . . ?
C48_2 C47_2 C50_2 F15_2 -77.5(9) . . . . ?
C49_2 C47_2 C48_2 F7_2 43.1(10) . . . . ?
C49_2 C47_2 C48_2 F8_2 164.0(7) . . . . ?
C49_2 C47_2 C48_2 F9_2 -75.8(8) . . . . ?
C49_2 C47_2 C50_2 F13_2 -79.8(9) . . . . ?
C49_2 C47_2 C50_2 F14_2 41.0(10) . . . . ?
C49_2 C47_2 C50_2 F15_2 162.3(8) . . . . ?
C50_2 C47_2 C48_2 F7_2 -76.4(10) . . . . ?
C50_2 C47_2 C48_2 F8_2 44.4(9) . . . . ?
C50_2 C47_2 C48_2 F9_2 164.7(7) . . . . ?
C50_2 C47_2 C49_2 F10_2 41.7(10) . . . . ?
C50_2 C47_2 C49_2 F11_2 167.3(9) . . . . ?
C50_2 C47_2 C49_2 F12_2 -74.8(8) . . . . ?
F9_3 F15_19 C50_19 F13_19 135.3(13) . . . . ?
F9_3 F15_19 C50_19 F14_19 17(2) . . . . ?
F9_3 F15_19 C50_19 C47_19 -102.0(15) . . . . ?
O1_3 Al2 O1_1 C47_1 5.3(9) . . . . ?
O1_3 Al2 O1_5 C47_5 154.6(19) . . . . ?
O1_3 Al2 O1_19 C47_19 92(3) . . . . ?
O1_3 C47_3 C48_3 F7_3 166.3(8) . . . . ?
O1_3 C47_3 C48_3 F8_3 -76.1(8) . . . . ?
O1_3 C47_3 C48_3 F9_3 34.9(11) . . . . ?
O1_3 C47_3 C49_3 F10_3 163.5(8) . . . . ?
O1_3 C47_3 C49_3 F11_3 42.0(8) . . . . ?
O1_3 C47_3 C49_3 F12_3 -82.3(8) . . . . ?
O1_3 C47_3 C50_3 F13_3 162.7(6) . . . . ?
O1_3 C47_3 C50_3 F14_3 -78.4(8) . . . . ?
O1_3 C47_3 C50_3 F15_3 43.6(9) . . . . ?
C48_3 F9_3 F15_19 C50_19 122(3) . . . . ?
C48_3 C47_3 C49_3 F10_3 -75.5(9) . . . . ?
C48_3 C47_3 C49_3 F11_3 162.9(6) . . . . ?
C48_3 C47_3 C49_3 F12_3 38.7(9) . . . . ?
C48_3 C47_3 C50_3 F13_3 43.0(9) . . . . ?
C48_3 C47_3 C50_3 F14_3 161.9(7) . . . . ?
C48_3 C47_3 C50_3 F15_3 -76.1(9) . . . . ?
C49_3 C47_3 C48_3 F7_3 44.6(10) . . . . ?
C49_3 C47_3 C48_3 F8_3 162.2(7) . . . . ?
C49_3 C47_3 C48_3 F9_3 -86.8(9) . . . . ?
C49_3 C47_3 C50_3 F13_3 -75.1(8) . . . . ?
C49_3 C47_3 C50_3 F14_3 43.8(9) . . . . ?
C49_3 C47_3 C50_3 F15_3 165.8(8) . . . . ?
C50_3 C47_3 C48_3 F7_3 -73.6(10) . . . . ?
C50_3 C47_3 C48_3 F8_3 44.0(8) . . . . ?
C50_3 C47_3 C48_3 F9_3 155.0(8) . . . . ?
C50_3 C47_3 C49_3 F10_3 41.8(10) . . . . ?
C50_3 C47_3 C49_3 F11_3 -79.8(7) . . . . ?
C50_3 C47_3 C49_3 F12_3 156.0(7) . . . . ?
O1_4 Al1 O1_2 C47_2 -29.2(11) . . . . ?
O1_4 Al1 O1_6 C47_6 -123.8(13) . . . . ?
O1_4 C47_4 C48_4 F7_4 -163.0(12) . . . . ?
O1_4 C47_4 C48_4 F8_4 -48.0(13) . . . . ?
O1_4 C47_4 C48_4 F9_4 78.0(11) . . . . ?
O1_4 C47_4 C49_4 F10_4 -158.0(10) . . . . ?
O1_4 C47_4 C49_4 F11_4 78.1(10) . . . . ?
O1_4 C47_4 C49_4 F12_4 -39.4(11) . . . . ?
O1_4 C47_4 C50_4 F13_4 -160.9(12) . . . . ?
O1_4 C47_4 C50_4 F14_4 -44.9(12) . . . . ?
O1_4 C47_4 C50_4 F15_4 75.4(12) . . . . ?
C48_4 C47_4 C49_4 F10_4 -33.4(12) . . . . ?
C48_4 C47_4 C49_4 F11_4 -157.2(9) . . . . ?
C48_4 C47_4 C49_4 F12_4 85.2(10) . . . . ?
C48_4 C47_4 C50_4 F13_4 80.8(12) . . . . ?
C48_4 C47_4 C50_4 F14_4 -163.2(9) . . . . ?
C48_4 C47_4 C50_4 F15_4 -42.9(12) . . . . ?
C49_4 C47_4 C48_4 F7_4 70.5(13) . . . . ?
C49_4 C47_4 C48_4 F8_4 -174.5(10) . . . . ?
C49_4 C47_4 C48_4 F9_4 -48.5(11) . . . . ?
C49_4 C47_4 C50_4 F13_4 -38.1(13) . . . . ?
C49_4 C47_4 C50_4 F14_4 77.9(11) . . . . ?
C49_4 C47_4 C50_4 F15_4 -161.8(9) . . . . ?
C50_4 C47_4 C48_4 F7_4 -47.1(14) . . . . ?
C50_4 C47_4 C48_4 F8_4 67.9(12) . . . . ?
C50_4 C47_4 C48_4 F9_4 -166.1(10) . . . . ?
C50_4 C47_4 C49_4 F10_4 83.4(11) . . . . ?
C50_4 C47_4 C49_4 F11_4 -40.4(10) . . . . ?
C50_4 C47_4 C49_4 F12_4 -157.9(9) . . . . ?
O1_5 Al2 O1_1 C47_1 135.1(9) . . . . ?
O1_5 Al2 O1_3 C47_3 -5.5(10) . . . . ?
O1_5 C47_5 C48_5 F7_5 160.1(11) . . . . ?
O1_5 C47_5 C48_5 F8_5 -72.1(12) . . . . ?
O1_5 C47_5 C48_5 F9_5 44.6(12) . . . . ?
O1_5 C47_5 C49_5 F10_5 -97.7(14) . . . . ?
O1_5 C47_5 C49_5 F11_5 151.9(13) . . . . ?
O1_5 C47_5 C49_5 F12_5 21.0(16) . . . . ?
O1_5 C47_5 C50_5 F13_5 162.9(12) . . . . ?
O1_5 C47_5 C50_5 F14_5 -69.8(13) . . . . ?
O1_5 C47_5 C50_5 F15_5 42.4(12) . . . . ?
C48_5 C47_5 C49_5 F10_5 28.9(14) . . . . ?
C48_5 C47_5 C49_5 F11_5 -81.5(14) . . . . ?
C48_5 C47_5 C49_5 F12_5 147.7(13) . . . . ?
C48_5 C47_5 C50_5 F13_5 41.4(14) . . . . ?
C48_5 C47_5 C50_5 F14_5 168.7(10) . . . . ?
C48_5 C47_5 C50_5 F15_5 -79.1(11) . . . . ?
C49_5 C47_5 C48_5 F7_5 34.6(12) . . . . ?
C49_5 C47_5 C48_5 F8_5 162.4(10) . . . . ?
C49_5 C47_5 C48_5 F9_5 -81.0(10) . . . . ?
C49_5 C47_5 C50_5 F13_5 -76.4(14) . . . . ?
C49_5 C47_5 C50_5 F14_5 50.9(13) . . . . ?
C49_5 C47_5 C50_5 F15_5 163.1(10) . . . . ?
C50_5 C47_5 C48_5 F7_5 -83.2(11) . . . . ?
C50_5 C47_5 C48_5 F8_5 44.6(11) . . . . ?
C50_5 C47_5 C48_5 F9_5 161.2(9) . . . . ?
C50_5 C47_5 C49_5 F10_5 145.0(12) . . . . ?
C50_5 C47_5 C49_5 F11_5 34.6(15) . . . . ?
C50_5 C47_5 C49_5 F12_5 -96.2(14) . . . . ?
O1_6 Al1 O1_2 C47_2 -155.7(9) . . . . ?
O1_6 Al1 O1_4 C47_4 -40(2) . . . . ?
O1_6 C47_6 C48_6 F7_6 163.3(11) . . . . ?
O1_6 C47_6 C48_6 F8_6 -76.1(10) . . . . ?
O1_6 C47_6 C48_6 F9_6 42.3(12) . . . . ?
O1_6 C47_6 C49_6 F10_6 162.6(10) . . . . ?
O1_6 C47_6 C49_6 F11_6 -78.8(12) . . . . ?
O1_6 C47_6 C49_6 F12_6 44.0(12) . . . . ?
O1_6 C47_6 C50_6 F13_6 159.4(9) . . . . ?
O1_6 C47_6 C50_6 F14_6 -82.1(10) . . . . ?
O1_6 C47_6 C50_6 F15_6 50.7(11) . . . . ?
C48_6 C47_6 C49_6 F10_6 -72.7(12) . . . . ?
C48_6 C47_6 C49_6 F11_6 45.9(12) . . . . ?
C48_6 C47_6 C49_6 F12_6 168.7(10) . . . . ?
C48_6 C47_6 C50_6 F13_6 39.3(12) . . . . ?
C48_6 C47_6 C50_6 F14_6 157.8(9) . . . . ?
C48_6 C47_6 C50_6 F15_6 -69.4(11) . . . . ?
C49_6 C47_6 C48_6 F7_6 39.4(13) . . . . ?
C49_6 C47_6 C48_6 F8_6 159.9(9) . . . . ?
C49_6 C47_6 C48_6 F9_6 -81.7(11) . . . . ?
C49_6 C47_6 C50_6 F13_6 -82.0(11) . . . . ?
C49_6 C47_6 C50_6 F14_6 36.6(12) . . . . ?
C49_6 C47_6 C50_6 F15_6 169.4(10) . . . . ?
C50_6 C47_6 C48_6 F7_6 -82.0(12) . . . . ?
C50_6 C47_6 C48_6 F8_6 38.6(11) . . . . ?
C50_6 C47_6 C48_6 F9_6 157.0(9) . . . . ?
C50_6 C47_6 C49_6 F10_6 48.6(12) . . . . ?
C50_6 C47_6 C49_6 F11_6 167.2(10) . . . . ?
C50_6 C47_6 C49_6 F12_6 -70.0(12) . . . . ?
O1_7 Al3 O1_9 C47_9 -19(3) . . . . ?
O1_7 Al3 O1_12 C47_12 155.7(14) . . . . ?
O1_7 C47_7 C48_7 F7_7 -162.7(10) . . . . ?
O1_7 C47_7 C48_7 F8_7 -40.5(14) . . . . ?
O1_7 C47_7 C48_7 F9_7 78.7(10) . . . . ?
O1_7 C47_7 C49_7 F10_7 -167.3(9) . . . . ?
O1_7 C47_7 C49_7 F11_7 74.0(11) . . . . ?
O1_7 C47_7 C49_7 F12_7 -51.5(13) . . . . ?
O1_7 C47_7 C50_7 F13_7 -158.9(10) . . . . ?
O1_7 C47_7 C50_7 F14_7 -39.7(11) . . . . ?
O1_7 C47_7 C50_7 F15_7 78.9(11) . . . . ?
C48_7 C47_7 C49_7 F10_7 -44.3(11) . . . . ?
C48_7 C47_7 C49_7 F11_7 -163.0(10) . . . . ?
C48_7 C47_7 C49_7 F12_7 71.5(13) . . . . ?
C48_7 C47_7 C50_7 F13_7 80.9(11) . . . . ?
C48_7 C47_7 C50_7 F14_7 -159.9(9) . . . . ?
C48_7 C47_7 C50_7 F15_7 -41.2(10) . . . . ?
C49_7 C47_7 C48_7 F7_7 75.2(12) . . . . ?
C49_7 C47_7 C48_7 F8_7 -162.6(11) . . . . ?
C49_7 C47_7 C48_7 F9_7 -43.4(10) . . . . ?
C49_7 C47_7 C50_7 F13_7 -39.3(12) . . . . ?
C49_7 C47_7 C50_7 F14_7 80.0(10) . . . . ?
C49_7 C47_7 C50_7 F15_7 -161.4(9) . . . . ?
C50_7 C47_7 C48_7 F7_7 -43.0(12) . . . . ?
C50_7 C47_7 C48_7 F8_7 79.2(12) . . . . ?
C50_7 C47_7 C48_7 F9_7 -161.6(8) . . . . ?
C50_7 C47_7 C49_7 F10_7 72.6(10) . . . . ?
C50_7 C47_7 C49_7 F11_7 -46.1(12) . . . . ?
C50_7 C47_7 C49_7 F12_7 -171.6(12) . . . . ?
O1_8 Al4 O1_10 C47_10 -105.3(19) . . . . ?
O1_8 Al4 O1_11 C47_11 -14.9(18) . . . . ?
O1_8 Al4 O1_15 C47_15 146.6(19) . . . . ?
O1_8 Al4 O1_16 C47_16 73(3) . . . . ?
O1_8 C47_8 C48_8 F7_8 176.1(7) . . . . ?
O1_8 C47_8 C48_8 F8_8 -61.7(8) . . . . ?
O1_8 C47_8 C48_8 F9_8 48.0(8) . . . . ?
O1_8 C47_8 C49_8 F10_8 -72.6(6) . . . . ?
O1_8 C47_8 C49_8 F11_8 170.1(5) . . . . ?
O1_8 C47_8 C49_8 F12_8 50.5(7) . . . . ?
O1_8 C47_8 C50_8 F13_8 178.6(7) . . . . ?
O1_8 C47_8 C50_8 F14_8 -65.9(7) . . . . ?
O1_8 C47_8 C50_8 F15_8 57.2(8) . . . . ?
C48_8 C47_8 C49_8 F10_8 51.3(6) . . . . ?
C48_8 C47_8 C49_8 F11_8 -66.0(7) . . . . ?
C48_8 C47_8 C49_8 F12_8 174.5(6) . . . . ?
C48_8 C47_8 C50_8 F13_8 55.1(8) . . . . ?
C48_8 C47_8 C50_8 F14_8 170.6(6) . . . . ?
C48_8 C47_8 C50_8 F15_8 -66.3(8) . . . . ?
C49_8 C47_8 C48_8 F7_8 55.0(8) . . . . ?
C49_8 C47_8 C48_8 F8_8 177.1(6) . . . . ?
C49_8 C47_8 C48_8 F9_8 -73.1(8) . . . . ?
C49_8 C47_8 C50_8 F13_8 -62.7(8) . . . . ?
C49_8 C47_8 C50_8 F14_8 52.8(7) . . . . ?
C49_8 C47_8 C50_8 F15_8 175.9(7) . . . . ?
C50_8 C47_8 C48_8 F7_8 -64.5(8) . . . . ?
C50_8 C47_8 C48_8 F8_8 57.7(7) . . . . ?
C50_8 C47_8 C48_8 F9_8 167.4(7) . . . . ?
C50_8 C47_8 C49_8 F10_8 170.1(5) . . . . ?
C50_8 C47_8 C49_8 F11_8 52.9(7) . . . . ?
C50_8 C47_8 C49_8 F12_8 -66.7(7) . . . . ?
O1_9 Al3 O1_7 C47_7 143.3(12) . . . . ?
O1_9 Al3 O1_12 C47_12 24.2(17) . . . . ?
O1_9 C47_9 C48_9 F7_9 -155.2(11) . . . . ?
O1_9 C47_9 C48_9 F8_9 -38.8(15) . . . . ?
O1_9 C47_9 C48_9 F9_9 85.6(11) . . . . ?
O1_9 C47_9 C49_9 F10_9 93.9(13) . . . . ?
O1_9 C47_9 C49_9 F11_9 -142.7(13) . . . . ?
O1_9 C47_9 C49_9 F12_9 -19.3(13) . . . . ?
O1_9 C47_9 C50_9 F13_9 -168.5(12) . . . . ?
O1_9 C47_9 C50_9 F14_9 -51.4(14) . . . . ?
O1_9 C47_9 C50_9 F15_9 81.1(15) . . . . ?
C48_9 C47_9 C49_9 F10_9 -143.8(11) . . . . ?
C48_9 C47_9 C49_9 F11_9 -20.4(15) . . . . ?
C48_9 C47_9 C49_9 F12_9 102.9(11) . . . . ?
C48_9 C47_9 C50_9 F13_9 74.3(13) . . . . ?
C48_9 C47_9 C50_9 F14_9 -168.5(11) . . . . ?
C48_9 C47_9 C50_9 F15_9 -36.1(15) . . . . ?
C49_9 C47_9 C48_9 F7_9 80.9(12) . . . . ?
C49_9 C47_9 C48_9 F8_9 -162.6(12) . . . . ?
C49_9 C47_9 C48_9 F9_9 -38.3(12) . . . . ?
C49_9 C47_9 C50_9 F13_9 -48.2(13) . . . . ?
C49_9 C47_9 C50_9 F14_9 69.0(14) . . . . ?
C49_9 C47_9 C50_9 F15_9 -158.6(12) . . . . ?
C50_9 C47_9 C48_9 F7_9 -40.5(13) . . . . ?
C50_9 C47_9 C48_9 F8_9 75.9(14) . . . . ?
C50_9 C47_9 C48_9 F9_9 -159.7(10) . . . . ?
C50_9 C47_9 C49_9 F10_9 -22.2(12) . . . . ?
C50_9 C47_9 C49_9 F11_9 101.2(13) . . . . ?
C50_9 C47_9 C49_9 F12_9 -135.5(10) . . . . ?
O1_10 Al4 O1_8 C47_8 -7.8(13) . . . . ?
O1_10 Al4 O1_11 C47_11 -152.7(15) . . . . ?
O1_10 C47_10 C48_10 F7_10 163.6(10) . . . . ?
O1_10 C47_10 C48_10 F8_10 -77.8(10) . . . . ?
O1_10 C47_10 C48_10 F9_10 36.7(12) . . . . ?
O1_10 C47_10 C49_10 F10_10 170.9(9) . . . . ?
O1_10 C47_10 C49_10 F11_10 49.9(13) . . . . ?
O1_10 C47_10 C49_10 F12_10 -74.4(11) . . . . ?
O1_10 C47_10 C50_10 F13_10 163.4(10) . . . . ?
O1_10 C47_10 C50_10 F14_10 -79.5(14) . . . . ?
O1_10 C47_10 C50_10 F15_10 43.0(14) . . . . ?
C48_10 C47_10 C49_10 F10_10 -69.3(11) . . . . ?
C48_10 C47_10 C49_10 F11_10 169.7(10) . . . . ?
C48_10 C47_10 C49_10 F12_10 45.4(11) . . . . ?
C48_10 C47_10 C50_10 F13_10 43.5(12) . . . . ?
C48_10 C47_10 C50_10 F14_10 160.7(12) . . . . ?
C48_10 C47_10 C50_10 F15_10 -76.9(13) . . . . ?
C49_10 C47_10 C48_10 F7_10 43.7(11) . . . . ?
C49_10 C47_10 C48_10 F8_10 162.3(8) . . . . ?
C49_10 C47_10 C48_10 F9_10 -83.2(10) . . . . ?
C49_10 C47_10 C50_10 F13_10 -75.4(11) . . . . ?
C49_10 C47_10 C50_10 F14_10 41.8(14) . . . . ?
C49_10 C47_10 C50_10 F15_10 164.2(11) . . . . ?
C50_10 C47_10 C48_10 F7_10 -74.4(11) . . . . ?
C50_10 C47_10 C48_10 F8_10 44.2(10) . . . . ?
C50_10 C47_10 C48_10 F9_10 158.7(9) . . . . ?
C50_10 C47_10 C49_10 F10_10 47.6(11) . . . . ?
C50_10 C47_10 C49_10 F11_10 -73.4(12) . . . . ?
C50_10 C47_10 C49_10 F12_10 162.3(10) . . . . ?
O1_11 Al4 O1_8 C47_8 -139.4(11) . . . . ?
O1_11 Al4 O1_10 C47_10 30(2) . . . . ?
O1_11 C47_11 C48_11 F7_11 170.1(9) . . . . ?
O1_11 C47_11 C48_11 F8_11 -70.9(10) . . . . ?
O1_11 C47_11 C48_11 F9_11 42.7(11) . . . . ?
O1_11 C47_11 C49_11 F10_11 165.4(9) . . . . ?
O1_11 C47_11 C49_11 F11_11 41.3(12) . . . . ?
O1_11 C47_11 C49_11 F12_11 -81.8(10) . . . . ?
O1_11 C47_11 C50_11 F13_11 163.8(13) . . . . ?
O1_11 C47_11 C50_11 F14_11 -92.0(12) . . . . ?
O1_11 C47_11 C50_11 F15_11 32.9(15) . . . . ?
C48_11 C47_11 C49_11 F10_11 -73.3(10) . . . . ?
C48_11 C47_11 C49_11 F11_11 162.6(8) . . . . ?
C48_11 C47_11 C49_11 F12_11 39.5(9) . . . . ?
C48_11 C47_11 C50_11 F13_11 47.7(14) . . . . ?
C48_11 C47_11 C50_11 F14_11 151.9(10) . . . . ?
C48_11 C47_11 C50_11 F15_11 -83.3(14) . . . . ?
C49_11 C47_11 C48_11 F7_11 44.4(11) . . . . ?
C49_11 C47_11 C48_11 F8_11 163.5(8) . . . . ?
C49_11 C47_11 C48_11 F9_11 -83.0(10) . . . . ?
C49_11 C47_11 C50_11 F13_11 -69.6(14) . . . . ?
C49_11 C47_11 C50_11 F14_11 34.5(12) . . . . ?
C49_11 C47_11 C50_11 F15_11 159.4(13) . . . . ?
C50_11 C47_11 C48_11 F7_11 -75.4(11) . . . . ?
C50_11 C47_11 C48_11 F8_11 43.7(10) . . . . ?
C50_11 C47_11 C48_11 F9_11 157.3(9) . . . . ?
C50_11 C47_11 C49_11 F10_11 44.4(11) . . . . ?
C50_11 C47_11 C49_11 F11_11 -79.8(10) . . . . ?
C50_11 C47_11 C49_11 F12_11 157.1(8) . . . . ?
O1_12 Al3 O1_7 C47_7 8.5(13) . . . . ?
O1_12 Al3 O1_9 C47_9 109(3) . . . . ?
O1_12 C47_12 C48_12 F7_12 172.1(11) . . . . ?
O1_12 C47_12 C48_12 F8_12 -74.1(12) . . . . ?
O1_12 C47_12 C48_12 F9_12 39.9(12) . . . . ?
O1_12 C47_12 C49_12 F10_12 162.1(9) . . . . ?
O1_12 C47_12 C49_12 F11_12 51.6(16) . . . . ?
O1_12 C47_12 C49_12 F12_12 -78.4(13) . . . . ?
O1_12 C47_12 C50_12 F13_12 151.7(12) . . . . ?
O1_12 C47_12 C50_12 F14_12 -84.8(10) . . . . ?
O1_12 C47_12 C50_12 F15_12 32.5(14) . . . . ?
C48_12 C47_12 C49_12 F10_12 -83.0(10) . . . . ?
C48_12 C47_12 C49_12 F11_12 166.5(14) . . . . ?
C48_12 C47_12 C49_12 F12_12 36.4(13) . . . . ?
C48_12 C47_12 C50_12 F13_12 33.1(14) . . . . ?
C48_12 C47_12 C50_12 F14_12 156.7(9) . . . . ?
C48_12 C47_12 C50_12 F15_12 -86.0(13) . . . . ?
C49_12 C47_12 C48_12 F7_12 54.0(13) . . . . ?
C49_12 C47_12 C48_12 F8_12 167.8(11) . . . . ?
C49_12 C47_12 C48_12 F9_12 -78.2(11) . . . . ?
C49_12 C47_12 C50_12 F13_12 -85.1(13) . . . . ?
C49_12 C47_12 C50_12 F14_12 38.5(11) . . . . ?
C49_12 C47_12 C50_12 F15_12 155.7(12) . . . . ?
C50_12 C47_12 C48_12 F7_12 -68.0(13) . . . . ?
C50_12 C47_12 C48_12 F8_12 45.8(13) . . . . ?
C50_12 C47_12 C48_12 F9_12 159.7(10) . . . . ?
C50_12 C47_12 C49_12 F10_12 40.3(11) . . . . ?
C50_12 C47_12 C49_12 F11_12 -70.2(16) . . . . ?
C50_12 C47_12 C49_12 F12_12 159.7(11) . . . . ?
O1_13 Al3 O1_14 C47_14 50(3) . . . . ?
O1_13 Al3 O1_17 C47_17 166.7(16) . . . . ?
O1_13 C47_13 C48_13 F7_13 165.0(13) . . . . ?
O1_13 C47_13 C48_13 F8_13 -71.3(15) . . . . ?
O1_13 C47_13 C48_13 F9_13 37.4(17) . . . . ?
O1_13 C47_13 C49_13 F10_13 35.7(16) . . . . ?
O1_13 C47_13 C49_13 F11_13 -71.2(13) . . . . ?
O1_13 C47_13 C49_13 F12_13 172.8(12) . . . . ?
O1_13 C47_13 C50_13 F13_13 170.6(11) . . . . ?
O1_13 C47_13 C50_13 F14_13 -77.7(15) . . . . ?
O1_13 C47_13 C50_13 F15_13 40.9(16) . . . . ?
C48_13 C47_13 C49_13 F10_13 159.3(13) . . . . ?
C48_13 C47_13 C49_13 F11_13 52.3(14) . . . . ?
C48_13 C47_13 C49_13 F12_13 -63.6(15) . . . . ?
C48_13 C47_13 C50_13 F13_13 47.5(14) . . . . ?
C48_13 C47_13 C50_13 F14_13 159.2(13) . . . . ?
C48_13 C47_13 C50_13 F15_13 -82.3(15) . . . . ?
C49_13 C47_13 C48_13 F7_13 44.1(17) . . . . ?
C49_13 C47_13 C48_13 F8_13 167.8(12) . . . . ?
C49_13 C47_13 C48_13 F9_13 -83.5(15) . . . . ?
C49_13 C47_13 C50_13 F13_13 -70.5(14) . . . . ?
C49_13 C47_13 C50_13 F14_13 41.2(15) . . . . ?
C49_13 C47_13 C50_13 F15_13 159.8(13) . . . . ?
C50_13 C47_13 C48_13 F7_13 -71.8(16) . . . . ?
C50_13 C47_13 C48_13 F8_13 51.9(14) . . . . ?
C50_13 C47_13 C48_13 F9_13 160.6(14) . . . . ?
C50_13 C47_13 C49_13 F10_13 -86.1(14) . . . . ?
C50_13 C47_13 C49_13 F11_13 166.9(12) . . . . ?
C50_13 C47_13 C49_13 F12_13 51.0(15) . . . . ?
O1_14 Al3 O1_13 C47_13 -147.8(17) . . . . ?
O1_14 Al3 O1_17 C47_17 -65.8(19) . . . . ?
O1_14 C47_14 C48_14 F7_14 -157.8(12) . . . . ?
O1_14 C47_14 C48_14 F8_14 -36.9(15) . . . . ?
O1_14 C47_14 C48_14 F9_14 82.4(12) . . . . ?
O1_14 C47_14 C49_14 F10_14 169.8(17) . . . . ?
O1_14 C47_14 C49_14 F11_14 -75.7(15) . . . . ?
O1_14 C47_14 C49_14 F12_14 46.1(17) . . . . ?
O1_14 C47_14 C50_14 F13_14 -164.6(14) . . . . ?
O1_14 C47_14 C50_14 F14_14 -43.1(15) . . . . ?
O1_14 C47_14 C50_14 F15_14 76.2(14) . . . . ?
C48_14 C47_14 C49_14 F10_14 -64.9(18) . . . . ?
C48_14 C47_14 C49_14 F11_14 49.6(14) . . . . ?
C48_14 C47_14 C49_14 F12_14 171.4(12) . . . . ?
C48_14 C47_14 C50_14 F13_14 73.7(13) . . . . ?
C48_14 C47_14 C50_14 F14_14 -164.8(10) . . . . ?
C48_14 C47_14 C50_14 F15_14 -45.5(13) . . . . ?
C49_14 C47_14 C48_14 F7_14 78.8(13) . . . . ?
C49_14 C47_14 C48_14 F8_14 -160.3(12) . . . . ?
C49_14 C47_14 C48_14 F9_14 -41.0(12) . . . . ?
C49_14 C47_14 C50_14 F13_14 -42.6(15) . . . . ?
C49_14 C47_14 C50_14 F14_14 78.8(13) . . . . ?
C49_14 C47_14 C50_14 F15_14 -161.9(12) . . . . ?
C50_14 C47_14 C48_14 F7_14 -40.6(13) . . . . ?
C50_14 C47_14 C48_14 F8_14 80.3(12) . . . . ?
C50_14 C47_14 C48_14 F9_14 -160.4(9) . . . . ?
C50_14 C47_14 C49_14 F10_14 50.0(19) . . . . ?
C50_14 C47_14 C49_14 F11_14 164.4(12) . . . . ?
C50_14 C47_14 C49_14 F12_14 -73.8(15) . . . . ?
O1_15 Al4 O1_8 C47_8 -20.9(13) . . . . ?
O1_15 Al4 O1_16 C47_16 -48(3) . . . . ?
O1_15 C47_15 C48_15 F7_15 -162.0(11) . . . . ?
O1_15 C47_15 C48_15 F8_15 -39.8(12) . . . . ?
O1_15 C47_15 C48_15 F9_15 77.7(13) . . . . ?
O1_15 C47_15 C49_15 F10_15 -162.2(10) . . . . ?
O1_15 C47_15 C49_15 F11_15 75.7(11) . . . . ?
O1_15 C47_15 C49_15 F12_15 -41.4(12) . . . . ?
O1_15 C47_15 C50_15 F13_15 75.0(13) . . . . ?
O1_15 C47_15 C50_15 F14_15 -164.5(10) . . . . ?
O1_15 C47_15 C50_15 F15_15 -43.4(14) . . . . ?
C48_15 C47_15 C49_15 F10_15 -44.1(11) . . . . ?
C48_15 C47_15 C49_15 F11_15 -166.1(8) . . . . ?
C48_15 C47_15 C49_15 F12_15 76.7(11) . . . . ?
C48_15 C47_15 C50_15 F13_15 -41.6(13) . . . . ?
C48_15 C47_15 C50_15 F14_15 78.9(12) . . . . ?
C48_15 C47_15 C50_15 F15_15 -160.1(11) . . . . ?
C49_15 C47_15 C48_15 F7_15 76.0(11) . . . . ?
C49_15 C47_15 C48_15 F8_15 -161.8(9) . . . . ?
C49_15 C47_15 C48_15 F9_15 -44.3(12) . . . . ?
C49_15 C47_15 C50_15 F13_15 -161.0(11) . . . . ?
C49_15 C47_15 C50_15 F14_15 -40.5(12) . . . . ?
C49_15 C47_15 C50_15 F15_15 80.6(13) . . . . ?
C50_15 C47_15 C48_15 F7_15 -42.4(12) . . . . ?
C50_15 C47_15 C48_15 F8_15 79.8(11) . . . . ?
C50_15 C47_15 C48_15 F9_15 -162.7(11) . . . . ?
C50_15 C47_15 C49_15 F10_15 74.8(11) . . . . ?
C50_15 C47_15 C49_15 F11_15 -47.3(11) . . . . ?
C50_15 C47_15 C49_15 F12_15 -164.4(10) . . . . ?
O1_16 Al4 O1_8 C47_8 -150.2(13) . . . . ?
O1_16 Al4 O1_15 C47_15 -94(2) . . . . ?
O1_16 C47_16 C48_16 F7_16 68.8(16) . . . . ?
O1_16 C47_16 C48_16 F8_16 -157.3(16) . . . . ?
O1_16 C47_16 C48_16 F9_16 -55.3(17) . . . . ?
O1_16 C47_16 C49_16 F10_16 -161.8(17) . . . . ?
O1_16 C47_16 C49_16 F11_16 84.7(17) . . . . ?
O1_16 C47_16 C49_16 F12_16 -46.1(17) . . . . ?
O1_16 C47_16 C50_16 F13_16 98(2) . . . . ?
O1_16 C47_16 C50_16 F14_16 -140.1(16) . . . . ?
O1_16 C47_16 C50_16 F15_16 -25(2) . . . . ?
C48_16 C47_16 C49_16 F10_16 -44.3(17) . . . . ?
C48_16 C47_16 C49_16 F11_16 -157.9(14) . . . . ?
C48_16 C47_16 C49_16 F12_16 71.4(15) . . . . ?
C48_16 C47_16 C50_16 F13_16 -30(2) . . . . ?
C48_16 C47_16 C50_16 F14_16 92.4(15) . . . . ?
C48_16 C47_16 C50_16 F15_16 -153.0(15) . . . . ?
C49_16 C47_16 C48_16 F7_16 -47.7(14) . . . . ?
C49_16 C47_16 C48_16 F8_16 86.2(16) . . . . ?
C49_16 C47_16 C48_16 F9_16 -171.9(13) . . . . ?
C49_16 C47_16 C50_16 F13_16 -139.3(18) . . . . ?
C49_16 C47_16 C50_16 F14_16 -17.2(16) . . . . ?
C49_16 C47_16 C50_16 F15_16 97.3(17) . . . . ?
C50_16 C47_16 C48_16 F7_16 -161.7(13) . . . . ?
C50_16 C47_16 C48_16 F8_16 -27.8(19) . . . . ?
C50_16 C47_16 C48_16 F9_16 74.1(16) . . . . ?
C50_16 C47_16 C49_16 F10_16 72.5(18) . . . . ?
C50_16 C47_16 C49_16 F11_16 -41.0(16) . . . . ?
C50_16 C47_16 C49_16 F12_16 -171.7(14) . . . . ?
O1_17 Al3 O1_13 C47_13 -10.7(17) . . . . ?
O1_17 Al3 O1_14 C47_14 -78(2) . . . . ?
O1_17 C47_17 C48_17 F7_17 -154.5(12) . . . . ?
O1_17 C47_17 C48_17 F8_17 -39.6(16) . . . . ?
O1_17 C47_17 C48_17 F9_17 79.4(13) . . . . ?
O1_17 C47_17 C49_17 F10_17 -168.6(12) . . . . ?
O1_17 C47_17 C49_17 F11_17 76.5(13) . . . . ?
O1_17 C47_17 C49_17 F12_17 -45.8(13) . . . . ?
O1_17 C47_17 C50_17 F13_17 -165.0(11) . . . . ?
O1_17 C47_17 C50_17 F14_17 -47.4(13) . . . . ?
O1_17 C47_17 C50_17 F15_17 71.7(12) . . . . ?
C48_17 C47_17 C49_17 F10_17 -47.4(14) . . . . ?
C48_17 C47_17 C49_17 F11_17 -162.3(11) . . . . ?
C48_17 C47_17 C49_17 F12_17 75.4(12) . . . . ?
C48_17 C47_17 C50_17 F13_17 78.3(12) . . . . ?
C48_17 C47_17 C50_17 F14_17 -164.0(10) . . . . ?
C48_17 C47_17 C50_17 F15_17 -45.0(12) . . . . ?
C49_17 C47_17 C48_17 F7_17 81.1(13) . . . . ?
C49_17 C47_17 C48_17 F8_17 -164.0(14) . . . . ?
C49_17 C47_17 C48_17 F9_17 -45.1(13) . . . . ?
C49_17 C47_17 C50_17 F13_17 -43.0(13) . . . . ?
C49_17 C47_17 C50_17 F14_17 74.7(12) . . . . ?
C49_17 C47_17 C50_17 F15_17 -166.3(10) . . . . ?
C50_17 C47_17 C48_17 F7_17 -39.0(15) . . . . ?
C50_17 C47_17 C48_17 F8_17 75.9(15) . . . . ?
C50_17 C47_17 C48_17 F9_17 -165.2(10) . . . . ?
C50_17 C47_17 C49_17 F10_17 74.0(13) . . . . ?
C50_17 C47_17 C49_17 F11_17 -40.9(13) . . . . ?
C50_17 C47_17 C49_17 F12_17 -163.1(10) . . . . ?
O1_18 Al1 O1_20 C47_20 96(3) . . . . ?
O1_18 Al1 O1_21 C47_21 2.6(17) . . . . ?
O1_18 C47_18 C48_18 F7_18 81.2(15) . . . . ?
O1_18 C47_18 C48_18 F8_18 -161.4(12) . . . . ?
O1_18 C47_18 C48_18 F9_18 -40.8(17) . . . . ?
O1_18 C47_18 C49_18 F10_18 -23.5(17) . . . . ?
O1_18 C47_18 C49_18 F11_18 -137.7(15) . . . . ?
O1_18 C47_18 C49_18 F12_18 81.2(17) . . . . ?
O1_18 C47_18 C50_18 F13_18 -168.5(12) . . . . ?
O1_18 C47_18 C50_18 F14_18 -72.6(12) . . . . ?
O1_18 C47_18 C50_18 F15_18 85.4(13) . . . . ?
C48_18 C47_18 C49_18 F10_18 107.3(14) . . . . ?
C48_18 C47_18 C49_18 F11_18 -6.9(17) . . . . ?
C48_18 C47_18 C49_18 F12_18 -148.0(14) . . . . ?
C48_18 C47_18 C50_18 F13_18 70.6(14) . . . . ?
C48_18 C47_18 C50_18 F14_18 166.6(12) . . . . ?
C48_18 C47_18 C50_18 F15_18 -35.4(14) . . . . ?
C49_18 C47_18 C48_18 F7_18 -49.0(14) . . . . ?
C49_18 C47_18 C48_18 F8_18 68.4(14) . . . . ?
C49_18 C47_18 C48_18 F9_18 -170.9(13) . . . . ?
C49_18 C47_18 C50_18 F13_18 -48.8(15) . . . . ?
C49_18 C47_18 C50_18 F14_18 47.1(13) . . . . ?
C49_18 C47_18 C50_18 F15_18 -154.8(12) . . . . ?
C50_18 C47_18 C48_18 F7_18 -169.7(12) . . . . ?
C50_18 C47_18 C48_18 F8_18 -52.3(13) . . . . ?
C50_18 C47_18 C48_18 F9_18 68.3(15) . . . . ?
C50_18 C47_18 C49_18 F10_18 -132.3(13) . . . . ?
C50_18 C47_18 C49_18 F11_18 113.4(15) . . . . ?
C50_18 C47_18 C49_18 F12_18 -27.6(16) . . . . ?
F15_19 F9_3 C48_3 F7_3 -175(3) . . . . ?
F15_19 F9_3 C48_3 F8_3 70(3) . . . . ?
F15_19 F9_3 C48_3 C47_3 -45(4) . . . . ?
O1_19 Al2 O1_1 C47_1 147.5(11) . . . . ?
O1_19 Al2 O1_3 C47_3 -9.0(13) . . . . ?
O1_19 C47_19 C48_19 F7_19 167.0(18) . . . . ?
O1_19 C47_19 C48_19 F8_19 -74.1(17) . . . . ?
O1_19 C47_19 C48_19 F9_19 36.2(18) . . . . ?
O1_19 C47_19 C49_19 F10_19 -50(2) . . . . ?
O1_19 C47_19 C49_19 F11_19 176.6(18) . . . . ?
O1_19 C47_19 C49_19 F12_19 54.1(17) . . . . ?
O1_19 C47_19 C50_19 F13_19 147.0(17) . . . . ?
O1_19 C47_19 C50_19 F14_19 -97.7(16) . . . . ?
O1_19 C47_19 C50_19 F15_19 30(2) . . . . ?
C48_19 C47_19 C49_19 F10_19 80.6(18) . . . . ?
C48_19 C47_19 C49_19 F11_19 -53(2) . . . . ?
C48_19 C47_19 C49_19 F12_19 -175.6(13) . . . . ?
C48_19 C47_19 C50_19 F13_19 30.7(17) . . . . ?
C48_19 C47_19 C50_19 F14_19 146.1(14) . . . . ?
C48_19 C47_19 C50_19 F15_19 -86.1(18) . . . . ?
C49_19 C47_19 C48_19 F7_19 34(2) . . . . ?
C49_19 C47_19 C48_19 F8_19 153.1(14) . . . . ?
C49_19 C47_19 C48_19 F9_19 -96.6(16) . . . . ?
C49_19 C47_19 C50_19 F13_19 -95.0(16) . . . . ?
C49_19 C47_19 C50_19 F14_19 20.3(15) . . . . ?
C49_19 C47_19 C50_19 F15_19 148.2(16) . . . . ?
C50_19 C47_19 C48_19 F7_19 -77.6(19) . . . . ?
C50_19 C47_19 C48_19 F8_19 41.2(16) . . . . ?
C50_19 C47_19 C48_19 F9_19 151.5(15) . . . . ?
C50_19 C47_19 C49_19 F10_19 -162.2(16) . . . . ?
C50_19 C47_19 C49_19 F11_19 64.1(18) . . . . ?
C50_19 C47_19 C49_19 F12_19 -58.3(15) . . . . ?
O1_20 Al1 O1_18 C47_18 20(3) . . . . ?
O1_20 Al1 O1_21 C47_21 141.6(16) . . . . ?
O1_20 C47_20 C48_20 F7_20 160.6(13) . . . . ?
O1_20 C47_20 C48_20 F8_20 -77.9(14) . . . . ?
O1_20 C47_20 C48_20 F9_20 39.1(15) . . . . ?
O1_20 C47_20 C49_20 F10_20 -73.7(19) . . . . ?
O1_20 C47_20 C49_20 F11_20 168.9(15) . . . . ?
O1_20 C47_20 C49_20 F12_20 48.0(17) . . . . ?
O1_20 C47_20 C50_20 F13_20 159.8(14) . . . . ?
O1_20 C47_20 C50_20 F14_20 -80.6(14) . . . . ?
O1_20 C47_20 C50_20 F15_20 36.6(16) . . . . ?
C48_20 C47_20 C49_20 F10_20 42.8(19) . . . . ?
C48_20 C47_20 C49_20 F11_20 -74.5(15) . . . . ?
C48_20 C47_20 C49_20 F12_20 164.6(14) . . . . ?
C48_20 C47_20 C50_20 F13_20 38.7(16) . . . . ?
C48_20 C47_20 C50_20 F14_20 158.3(11) . . . . ?
C48_20 C47_20 C50_20 F15_20 -84.4(14) . . . . ?
C49_20 C47_20 C48_20 F7_20 44.0(14) . . . . ?
C49_20 C47_20 C48_20 F8_20 165.6(12) . . . . ?
C49_20 C47_20 C48_20 F9_20 -77.4(13) . . . . ?
C49_20 C47_20 C50_20 F13_20 -79.2(16) . . . . ?
C49_20 C47_20 C50_20 F14_20 40.4(14) . . . . ?
C49_20 C47_20 C50_20 F15_20 157.7(13) . . . . ?
C50_20 C47_20 C48_20 F7_20 -76.8(14) . . . . ?
C50_20 C47_20 C48_20 F8_20 44.8(14) . . . . ?
C50_20 C47_20 C48_20 F9_20 161.8(12) . . . . ?
C50_20 C47_20 C49_20 F10_20 163.6(17) . . . . ?
C50_20 C47_20 C49_20 F11_20 46.3(16) . . . . ?
C50_20 C47_20 C49_20 F12_20 -74.6(16) . . . . ?
O1_21 Al1 O1_18 C47_18 151(3) . . . . ?
O1_21 Al1 O1_20 C47_20 -38(4) . . . . ?
O1_21 C47_21 C48_21 F7_21 -161.1(13) . . . . ?
O1_21 C47_21 C48_21 F8_21 -44.3(14) . . . . ?
O1_21 C47_21 C48_21 F9_21 70.7(17) . . . . ?
O1_21 C47_21 C49_21 F10_21 -163.5(13) . . . . ?
O1_21 C47_21 C49_21 F11_21 -42.6(15) . . . . ?
O1_21 C47_21 C49_21 F12_21 79.1(14) . . . . ?
O1_21 C47_21 C50_21 F13_21 80.1(12) . . . . ?
O1_21 C47_21 C50_21 F14_21 -163.6(14) . . . . ?
O1_21 C47_21 C50_21 F15_21 -41.5(14) . . . . ?
C48_21 C47_21 C49_21 F10_21 -42.2(16) . . . . ?
C48_21 C47_21 C49_21 F11_21 78.7(14) . . . . ?
C48_21 C47_21 C49_21 F12_21 -159.5(12) . . . . ?
C48_21 C47_21 C50_21 F13_21 -39.6(13) . . . . ?
C48_21 C47_21 C50_21 F14_21 76.7(16) . . . . ?
C48_21 C47_21 C50_21 F15_21 -161.2(12) . . . . ?
C49_21 C47_21 C48_21 F7_21 77.0(15) . . . . ?
C49_21 C47_21 C48_21 F8_21 -166.2(12) . . . . ?
C49_21 C47_21 C48_21 F9_21 -51.2(17) . . . . ?
C49_21 C47_21 C50_21 F13_21 -158.4(11) . . . . ?
C49_21 C47_21 C50_21 F14_21 -42.1(16) . . . . ?
C49_21 C47_21 C50_21 F15_21 79.9(13) . . . . ?
C50_21 C47_21 C48_21 F7_21 -41.8(15) . . . . ?
C50_21 C47_21 C48_21 F8_21 75.0(13) . . . . ?
C50_21 C47_21 C48_21 F9_21 -170.1(15) . . . . ?
C50_21 C47_21 C49_21 F10_21 75.9(15) . . . . ?
C50_21 C47_21 C49_21 F11_21 -163.1(12) . . . . ?
C50_21 C47_21 C49_21 F12_21 -41.4(14) . . . . ?
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
-2.5018 11.8090 5.6273 0.1872 0.7842 -0.5916
7.1039 9.7909 0.4431 0.2278 0.9444 0.2370
11.6488 0.2727 -5.2558 0.0968 0.3934 0.9143
-9.6109 -7.0843 1.7362 -0.2001 -0.8267 -0.5259
-7.5632 9.0680 6.9168 0.0992 0.4213 -0.9015
-5.1782 6.6884 19.3907 -0.4423 0.5158 -0.7337
-10.3039 5.0368 8.3906 -0.0555 0.0615 -0.9966
-5.3798 -4.1021 -20.1913 0.6421 -0.7531 -0.1432
6.9862 -6.4988 -16.9450 0.3451 -0.4014 0.8484
11.0775 -3.9901 -3.8196 -0.0824 0.1001 0.9916
10.9119 -0.9271 7.2000 -0.3806 0.4489 0.8085
7.6894 2.6615 17.1731 -0.5986 0.7030 0.3841
-5.4160 -1.2755 23.7123 -0.8430 0.0212 -0.5375
5.8793 -6.2478 16.9760 -0.8532 0.0239 0.5210
9.2801 -6.3116 6.9256 -0.5242 0.0159 0.8514
8.5981 -1.3188 -18.9306 0.5636 -0.0131 0.8260
2.4252 3.1065 -24.8079 0.9649 -0.0251 0.2615
-10.6028 5.2739 2.9296 0.1501 -0.0063 -0.9886
-5.8944 6.2506 -16.9453 0.8524 -0.0239 -0.5224
9.7050 -6.8998 -3.4532 -0.1743 -0.1458 0.9739
2.7177 -11.3125 7.9493 -0.6602 -0.5618 0.4985
-2.1832 -10.6887 12.4122 -0.7586 -0.6471 0.0755
-9.6043 -4.1390 13.8420 -0.5424 -0.4649 -0.6998
3.5601 -11.2490 -7.8657 -0.0987 -0.7354 0.6704
-3.0898 -11.5298 -5.6511 -0.1297 -0.9789 0.1578
-1.6015 -0.5077 -25.1761 0.9002 -0.4301 0.0686
4.8451 -3.0904 -23.4578 0.7029 -0.3373 0.6262
-5.1927 1.1238 -21.9842 0.8674 -0.4135 -0.2768
0.5267 -7.0455 21.0278 -0.9773 -0.1809 0.1101
