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#$Date: 2025-11-25 11:58:42 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303357 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576269.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_1576269
loop_
_publ_author_name
'Ordyszewska-Lach, Anna'
'Cieplińska, Kinga'
'Anusiewicz, Iwona'
'Chojnacki, Jarosław'
'Kaniewska-Laskowska, Kinga'
'Grubba, Rafał'
_publ_section_title
;
 A crystalline phosphorus-substituted borinium ion: double dihydrogen
 activation by an ambiphilic inorganic allene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07702H
_journal_year                    2025
_chemical_formula_moiety         'C16 Al F36 O4 -, C16 H40 B P2 +'
_chemical_formula_sum            'C32 H38.5 Al B F36 O4 P2'
_chemical_formula_weight         1272.37
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-05-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2025-06-16 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.275(10)
_cell_angle_beta                 107.625(10)
_cell_angle_gamma                103.339(10)
_cell_formula_units_Z            4
_cell_length_a                   16.578(2)
_cell_length_b                   16.838(2)
_cell_length_c                   20.642(3)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    120
_cell_measurement_theta_max      18.79
_cell_measurement_theta_min      2.00
_cell_volume                     4986.3(13)
_computing_cell_refinement       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area WinXpose 2.0.29.0 (STOE, 2023)'
_computing_data_reduction
'X-Area Integrate 2.5.18.0 (STOE, 2024) X-Area X-Red 2.3.1.0 (STOE, 2023)'
_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_temperature      120
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50903
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.555
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.275
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2538
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1878
_refine_ls_number_reflns         19616
_refine_ls_number_restraints     340
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1517
_refine_ls_R_factor_gt           0.0996
_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)+(0.1479P)²+15.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2616
_refine_ls_wR_factor_ref         0.3137
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12147
_reflns_number_total             19824
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07702h2.cif
_cod_data_source_block           5_WCA
_cod_original_cell_volume        4986.1(12)
_cod_original_formula_sum        'C32 H38.50 Al B F36 O4 P2'
_cod_database_code               1576269
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.952
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 P1-H1 \\sim P2-H2 \\sim P4-H4
 with sigma of 0.02
 P3-C17 \\sim P3A-C17A
 with sigma of 0.02
 P3-C21 \\sim P3A-C21A
 with sigma of 0.02
 B1-H1A \\sim B1-H1B
 with sigma of 0.02
 P3-B2 \\sim P3A-B2A \\sim P4-B2 \\sim P4-B2A
 with sigma of 0.02
 C17-C18 \\sim C17A-C18A \\sim C17-C19 \\sim C17A-C19A \\sim C17-C20 \\sim
C17A-C20A
 with sigma of 0.02
 C21-C22 \\sim C21A-C22A \\sim C21-C23 \\sim C21A-C23A \\sim C21-C24 \\sim
C21A-C24A
 with sigma of 0.02
 P3-C18 \\sim P3A-C18A
 with sigma of 0.04
 P3-C19 \\sim P3A-C19A
 with sigma of 0.04
 P3-C20 \\sim P3A-C20A
 with sigma of 0.04
 P3-C22 \\sim P3A-C22A
 with sigma of 0.04
 P3-C23 \\sim P3A-C23A
 with sigma of 0.04
 P3-C24 \\sim P3A-C24A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C17-B2 \\sim C17A-B2A
 with sigma of 0.04
 C18-C19 \\sim C18A-C19A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C21-B2 \\sim C21A-B2A
 with sigma of 0.04
 C22-C23 \\sim C22A-C23A
 with sigma of 0.04
 C22-C24 \\sim C22A-C24A
 with sigma of 0.04
 C23-C24 \\sim C23A-C24A
 with sigma of 0.04
 Al2-O5 \\sim Al2-O5A
 with sigma of 0.02
 F37-C50 \\sim F37A-C50A \\sim F38-C50 \\sim F38A-C50A \\sim F39-C50 \\sim
F39A-C50A
 with sigma of 0.02
 F40-C51 \\sim F40A-C51A \\sim F41-C51 \\sim F41A-C51A \\sim F42-C51 \\sim
F42A-C51A
 with sigma of 0.02
 F43-C52 \\sim F43A-C52A \\sim F44-C52 \\sim F44A-C52A \\sim F45-C52 \\sim
F45A-C52A
 with sigma of 0.02
 O5-C49 \\sim O5A-C49
 with sigma of 0.02
 C49-C50 \\sim C49-C50A \\sim C49-C51 \\sim C49-C51A \\sim C49-C52 \\sim
C49-C52A
 with sigma of 0.02
 F37-F38 \\sim F37A-F38A
 with sigma of 0.04
 F37-F39 \\sim F37A-F39A
 with sigma of 0.04
 F37-C49 \\sim F37A-C49
 with sigma of 0.04
 F38-F39 \\sim F38A-F39A
 with sigma of 0.04
 F38-C49 \\sim F38A-C49 \\sim F39-C49 \\sim F39A-C49
 with sigma of 0.04
 F40-F41 \\sim F40A-F41A
 with sigma of 0.04
 F40-F42 \\sim F40A-F42A
 with sigma of 0.04
 F40-C49 \\sim F40A-C49
 with sigma of 0.04
 F41-F42 \\sim F41A-F42A
 with sigma of 0.04
 F41-C49 \\sim F41A-C49 \\sim F42-C49 \\sim F42A-C49
 with sigma of 0.04
 F43-F44 \\sim F43A-F44A
 with sigma of 0.04
 F43-F45 \\sim F43A-F45A
 with sigma of 0.04
 F43-C49 \\sim F43A-C49
 with sigma of 0.04
 F44-F45 \\sim F44A-F45A
 with sigma of 0.04
 F44-C49 \\sim F44A-C49 \\sim F45-C49 \\sim F45A-C49
 with sigma of 0.04
 Al1-O4 \\sim Al1-O4A
 with sigma of 0.02
 F28-C46 \\sim F28A-C46A \\sim F29-C46 \\sim F29A-C46A \\sim F30-C46 \\sim
F30A-C46A
 with sigma of 0.02
 F31-C47 \\sim F31A-C47A \\sim F32-C47 \\sim F32A-C47A \\sim F33-C47 \\sim
F33A-C47A
 with sigma of 0.02
 F34-C48 \\sim F34-C48A \\sim F35-C48 \\sim F35A-C48A \\sim F36-C48 \\sim
F36A-C48A
 with sigma of 0.02
 O4-C45 \\sim O4A-C45A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A \\sim C45-C47 \\sim C45A-C47A \\sim C45-C48 \\sim
C45A-C48A
 with sigma of 0.02
 Al1-C45 \\sim Al1-C45A
 with sigma of 0.04
 F28-F29 \\sim F28A-F29A
 with sigma of 0.04
 F28-F30 \\sim F28A-F30A
 with sigma of 0.04
 F28-C45 \\sim F28A-C45A
 with sigma of 0.04
 F29-F30 \\sim F29A-F30A
 with sigma of 0.04
 F29-C45 \\sim F29A-C45A
 with sigma of 0.04
 F30-C45 \\sim F30A-C45A
 with sigma of 0.04
 F31-F32 \\sim F31A-F32A
 with sigma of 0.04
 F31-F33 \\sim F31A-F33A
 with sigma of 0.04
 F31-C45 \\sim F31A-C45A
 with sigma of 0.04
 F32-F33 \\sim F32A-F33A
 with sigma of 0.04
 F32-C45 \\sim F32A-C45A
 with sigma of 0.04
 F33-C45 \\sim F33A-C45A
 with sigma of 0.04
 F34-F35 \\sim F34-F35A
 with sigma of 0.04
 F34-F36 \\sim F34-F36A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A
 with sigma of 0.04
 O4-C46 \\sim O4A-C46A
 with sigma of 0.04
 O4-C47 \\sim O4A-C47A
 with sigma of 0.04
 C46-C47 \\sim C47-C48 \\sim C46A-C47A \\sim C47A-C48A
 with sigma of 0.04
 F55-C58 \\sim F55A-C58A
 with sigma of 0.02
 F56-C58 \\sim F56A-C58A
 with sigma of 0.02
 F57-C58 \\sim F57A-C58A
 with sigma of 0.02
 F58-C59 \\sim F58A-C59A
 with sigma of 0.02
 F59-C59 \\sim F59A-C59A
 with sigma of 0.02
 F60-C59 \\sim F60A-C59A
 with sigma of 0.02
 F61-C60 \\sim F61A-C60A
 with sigma of 0.02
 F62-C60 \\sim F62A-C60A
 with sigma of 0.02
 F63-C60 \\sim F63A-C60A
 with sigma of 0.02
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.02
 C57-C60 \\sim C57-C60A
 with sigma of 0.02
 F55-F56 \\sim F55A-F56A
 with sigma of 0.04
 F55-F57 \\sim F55A-F57A
 with sigma of 0.04
 F55-C57 \\sim F55A-C57
 with sigma of 0.04
 F56-F57 \\sim F56A-F57A
 with sigma of 0.04
 F56-C57 \\sim F56A-C57
 with sigma of 0.04
 F57-C57 \\sim F57A-C57
 with sigma of 0.04
 F58-F59 \\sim F58A-F59A
 with sigma of 0.04
 F58-F60 \\sim F58A-F60A
 with sigma of 0.04
 F58-C57 \\sim F58A-C57
 with sigma of 0.04
 F59-F60 \\sim F59A-F60A
 with sigma of 0.04
 F59-C57 \\sim F59A-C57
 with sigma of 0.04
 F60-C57 \\sim F60A-C57
 with sigma of 0.04
 F61-F62 \\sim F61A-F62A
 with sigma of 0.04
 F61-F63 \\sim F61A-F63A
 with sigma of 0.04
 F61-C57 \\sim F61A-C57
 with sigma of 0.04
 F62-F63 \\sim F62A-F63A
 with sigma of 0.04
 F62-C57 \\sim F62A-C57
 with sigma of 0.04
 F63-C57 \\sim F63A-C57
 with sigma of 0.04
 F64-C62 \\sim F64A-C62A
 with sigma of 0.02
 F65-C62 \\sim F65A-C62A
 with sigma of 0.02
 F66-C62 \\sim F66A-C62A
 with sigma of 0.02
 F67-C63 \\sim F67A-C63A
 with sigma of 0.02
 F68-C63 \\sim F68A-C63A
 with sigma of 0.02
 F69-C63 \\sim F69A-C63A
 with sigma of 0.02
 F70-C64 \\sim F70A-C64A
 with sigma of 0.02
 F71-C64 \\sim F71A-C64A
 with sigma of 0.02
 F72-C64 \\sim F72A-C64A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.02
 C61-C64 \\sim C61-C64A
 with sigma of 0.02
 F64-F65 \\sim F64A-F65A
 with sigma of 0.04
 F64-F66 \\sim F64A-F66A
 with sigma of 0.04
 F64-C61 \\sim F64A-C61
 with sigma of 0.04
 F65-F66 \\sim F65A-F66A
 with sigma of 0.04
 F65-C61 \\sim F65A-C61
 with sigma of 0.04
 F66-C61 \\sim F66A-C61
 with sigma of 0.04
 F67-F68 \\sim F67A-F68A
 with sigma of 0.04
 F67-F69 \\sim F67A-F69A
 with sigma of 0.04
 F67-C61 \\sim F67A-C61
 with sigma of 0.04
 F68-F69 \\sim F68A-F69A
 with sigma of 0.04
 F68-C61 \\sim F68A-C61
 with sigma of 0.04
 F69-C61 \\sim F69A-C61
 with sigma of 0.04
 F70-F71 \\sim F70A-F71A
 with sigma of 0.04
 F70-F72 \\sim F70A-F72A
 with sigma of 0.04
 F70-C61 \\sim F70A-C61
 with sigma of 0.04
 F71-F72 \\sim F71A-F72A
 with sigma of 0.04
 F71-C61 \\sim F71A-C61
 with sigma of 0.04
 F72-C61 \\sim F72A-C61
 with sigma of 0.04
 Al1-O2 \\sim Al1-O2A
 with sigma of 0.02
 F10-C38 \\sim F10A-C38A
 with sigma of 0.02
 F11-C38 \\sim F11A-C38A
 with sigma of 0.02
 F12-C38 \\sim F12A-C38A
 with sigma of 0.02
 F13-C39 \\sim F13A-C39A
 with sigma of 0.02
 F14-C39 \\sim F14A-C39A
 with sigma of 0.02
 F15-C39 \\sim F15A-C39A
 with sigma of 0.02
 F16-C40 \\sim F16A-C40A
 with sigma of 0.02
 F17-C40 \\sim F17A-C40A
 with sigma of 0.02
 F18-C40 \\sim F18A-C40A
 with sigma of 0.02
 O2-C37 \\sim O2A-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 Al1-C37 \\sim Al1-C37A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C37 \\sim F10A-C37A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C37 \\sim F11A-C37A
 with sigma of 0.04
 F12-C37 \\sim F12A-C37A
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C37 \\sim F13A-C37A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C37 \\sim F14A-C37A
 with sigma of 0.04
 F15-C37 \\sim F15A-C37A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C37 \\sim F16A-C37A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-C37 \\sim F17A-C37A
 with sigma of 0.04
 F18-C37 \\sim F18A-C37A
 with sigma of 0.04
 O2-C38 \\sim O2A-C38A
 with sigma of 0.04
 O2-C39 \\sim O2A-C39A
 with sigma of 0.04
 O2-C40 \\sim O2A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
B2 \\sim B2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C23 \\sim C24: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
F40A \\sim F41A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
4. Others
 Sof(B2A)=Sof(P3A)=Sof(C17A)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C20A)=
 Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=
 Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C22A)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C21A)=1-FVAR(1)
 Sof(P3)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=
 Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(C22)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=
 Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(B2)=FVAR(1)
 Sof(O5A)=Sof(C50A)=Sof(F37A)=Sof(F39A)=Sof(F38A)=Sof(C51A)=Sof(F42A)=
 Sof(F40A)=Sof(F41A)=Sof(C52A)=Sof(F45A)=Sof(F43A)=Sof(F44A)=1-FVAR(2)
 Sof(F37)=Sof(F38)=Sof(F39)=Sof(F40)=Sof(F41)=Sof(F42)=Sof(F43)=Sof(F44)=
 Sof(F45)=Sof(O5)=Sof(C50)=Sof(C51)=Sof(C52)=FVAR(2)
 Sof(O4A)=Sof(C45A)=Sof(C46A)=Sof(F29A)=Sof(F30A)=Sof(F28A)=Sof(C48A)=
 Sof(F36A)=Sof(F35A)=Sof(C47A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F35)=Sof(F36)=
 Sof(O4)=Sof(C45)=Sof(C46)=Sof(C47)=Sof(C48)=FVAR(3)
 Sof(C58A)=Sof(F55A)=Sof(F56A)=Sof(F57A)=Sof(C59A)=Sof(F58A)=Sof(F59A)=
 Sof(F60A)=Sof(C60A)=Sof(F61A)=Sof(F62A)=Sof(F63A)=1-FVAR(4)
 Sof(F55)=Sof(F56)=Sof(F57)=Sof(F58)=Sof(F59)=Sof(F60)=Sof(F61)=Sof(F62)=
 Sof(F63)=Sof(C58)=Sof(C59)=Sof(C60)=FVAR(4)
 Sof(C62A)=Sof(F64A)=Sof(F65A)=Sof(F66A)=Sof(C64A)=Sof(F70A)=Sof(F71A)=
 Sof(F72A)=Sof(C63A)=Sof(F67A)=Sof(F68A)=Sof(F69A)=1-FVAR(5)
 Sof(F64)=Sof(F65)=Sof(F66)=Sof(F67)=Sof(F68)=Sof(F69)=Sof(F70)=Sof(F71)=
 Sof(F72)=Sof(C62)=Sof(C63)=Sof(C64)=FVAR(5)
 Sof(O2A)=Sof(C37A)=Sof(C38A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(C39A)=
 Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(C40A)=Sof(F16A)=Sof(F17A)=Sof(F18A)=1-FVAR(6)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O2)=Sof(C37)=Sof(C38)=Sof(C39)=Sof(C40)=FVAR(6)
 Fixed Uiso: C23A(0.09) C21A(0.09) C46A(0.09) F30A(0.09) F36A(0.09) C40A(0.08)
5.a Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C19A(H19D,H19E,H19F),
 C20A(H20D,H20E,H20F), C18A(H18D,H18E,H18F), C23A(H23D,H23E,H23F), C22A(H22D,
 H22E,H22F), C24A(H24D,H24E,H24F)
5.b Idealised Me refined as rotating group:
 C2(H0AA,H1AA,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C30(H30A,H30B,
 H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.78579(9) 1.51074(10) 0.34715(7) 0.0430(3) Uani 1 1 d D . . . .
P2 P 0.65842(9) 1.40236(9) 0.17063(7) 0.0430(3) Uani 1 1 d D . . . .
C1 C 0.7804(4) 1.4254(4) 0.3883(3) 0.0499(13) Uani 1 1 d . . . . .
C2 C 0.8739(5) 1.4319(5) 0.4377(3) 0.0669(18) Uani 1 1 d . . . . .
H0AA H 0.913528 1.432883 0.410868 0.100 Uiso 1 1 calc GR . . . .
H1AA H 0.868677 1.381292 0.453103 0.100 Uiso 1 1 calc GR . . . .
H2C H 0.899036 1.485745 0.480717 0.100 Uiso 1 1 calc GR . . . .
C3 C 0.7181(5) 1.4282(5) 0.4300(4) 0.0674(18) Uani 1 1 d . . . . .
H3A H 0.744712 1.482415 0.472682 0.101 Uiso 1 1 calc GR . . . .
H3B H 0.710247 1.377894 0.445808 0.101 Uiso 1 1 calc GR . . . .
H3C H 0.659519 1.425893 0.398115 0.101 Uiso 1 1 calc GR . . . .
C4 C 0.7413(5) 1.3368(4) 0.3250(3) 0.0650(17) Uani 1 1 d . . . . .
H4A H 0.679775 1.328516 0.294084 0.097 Uiso 1 1 calc GR . . . .
H4B H 0.740763 1.289631 0.344496 0.097 Uiso 1 1 calc GR . . . .
H4C H 0.778515 1.335794 0.296031 0.097 Uiso 1 1 calc GR . . . .
C5 C 0.8153(4) 1.6238(4) 0.4109(3) 0.0584(16) Uani 1 1 d . . . . .
C6 C 0.8878(5) 1.6429(5) 0.4858(4) 0.081(2) Uani 1 1 d . . . . .
H6A H 0.864405 1.604049 0.508817 0.121 Uiso 1 1 calc GR . . . .
H6B H 0.903736 1.703881 0.516801 0.121 Uiso 1 1 calc GR . . . .
H6C H 0.941274 1.632793 0.479500 0.121 Uiso 1 1 calc GR . . . .
C7 C 0.7295(5) 1.6366(5) 0.4214(3) 0.0690(19) Uani 1 1 d . . . . .
H7A H 0.682066 1.621827 0.373760 0.103 Uiso 1 1 calc GR . . . .
H7B H 0.743495 1.697672 0.451185 0.103 Uiso 1 1 calc GR . . . .
H7C H 0.709016 1.598325 0.445871 0.103 Uiso 1 1 calc GR . . . .
C8 C 0.8484(5) 1.6838(5) 0.3754(4) 0.0713(19) Uani 1 1 d . . . . .
H8A H 0.901773 1.674772 0.368033 0.107 Uiso 1 1 calc GR . . . .
H8B H 0.863937 1.744611 0.406657 0.107 Uiso 1 1 calc GR . . . .
H8C H 0.801190 1.671391 0.328193 0.107 Uiso 1 1 calc GR . . . .
C9 C 0.7200(4) 1.4481(4) 0.1200(3) 0.0537(14) Uani 1 1 d . . . . .
C10 C 0.8130(4) 1.5076(5) 0.1763(4) 0.0686(19) Uani 1 1 d . . . . .
H10A H 0.807184 1.555383 0.211812 0.103 Uiso 1 1 calc GR . . . .
H10B H 0.849224 1.531835 0.151942 0.103 Uiso 1 1 calc GR . . . .
H10C H 0.842320 1.473814 0.201522 0.103 Uiso 1 1 calc GR . . . .
C11 C 0.6732(5) 1.5024(5) 0.0833(4) 0.0683(18) Uani 1 1 d . . . . .
H11A H 0.617156 1.463363 0.042297 0.102 Uiso 1 1 calc GR . . . .
H11B H 0.712847 1.535307 0.065483 0.102 Uiso 1 1 calc GR . . . .
H11C H 0.659684 1.543202 0.118637 0.102 Uiso 1 1 calc GR . . . .
C12 C 0.7300(5) 1.3747(5) 0.0633(3) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.756055 1.338101 0.087003 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.769564 1.400629 0.041867 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.670795 1.338774 0.024843 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.5355(4) 1.3457(4) 0.1197(3) 0.0557(15) Uani 1 1 d . . . . .
C14 C 0.5052(5) 1.2893(5) 0.1604(4) 0.075(2) Uani 1 1 d . . . . .
H14A H 0.534518 1.244946 0.159248 0.113 Uiso 1 1 calc GR . . . .
H14B H 0.439834 1.260562 0.137174 0.113 Uiso 1 1 calc GR . . . .
H14C H 0.521827 1.326224 0.211129 0.113 Uiso 1 1 calc GR . . . .
C15 C 0.4874(4) 1.4136(5) 0.1190(4) 0.0648(18) Uani 1 1 d . . . . .
H15A H 0.502812 1.451463 0.169173 0.097 Uiso 1 1 calc GR . . . .
H15B H 0.422213 1.383385 0.095356 0.097 Uiso 1 1 calc GR . . . .
H15C H 0.506465 1.449060 0.092113 0.097 Uiso 1 1 calc GR . . . .
C16 C 0.5131(5) 1.2865(5) 0.0414(4) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.532559 1.322236 0.014803 0.119 Uiso 1 1 calc GR . . . .
H16B H 0.448120 1.255617 0.017018 0.119 Uiso 1 1 calc GR . . . .
H16C H 0.544479 1.243805 0.042539 0.119 Uiso 1 1 calc GR . . . .
B1 B 0.6782(4) 1.4863(4) 0.2636(3) 0.0424(13) Uani 1 1 d D . . . .
P3 P 0.3269(2) 0.0575(3) 0.33929(15) 0.0705(11) Uani 0.677(6) 1 d D . P A 1
P4 P 0.21834(11) -0.01903(12) 0.15721(9) 0.0575(4) Uani 1 1 d D . . . .
C17 C 0.4427(8) 0.0816(9) 0.4013(6) 0.107(6) Uani 0.677(6) 1 d D . P A 1
C18 C 0.4719(9) 0.0029(10) 0.3731(7) 0.101(5) Uani 0.677(6) 1 d D . P A 1
H18A H 0.431074 -0.050310 0.371883 0.151 Uiso 0.677(6) 1 calc GR . P A 1
H18B H 0.533347 0.013308 0.405585 0.151 Uiso 0.677(6) 1 calc GR . P A 1
H18C H 0.469824 -0.004102 0.323876 0.151 Uiso 0.677(6) 1 calc GR . P A 1
C19 C 0.4529(13) 0.0976(13) 0.4801(7) 0.133(7) Uani 0.677(6) 1 d D . P A 1
H19A H 0.504287 0.082580 0.505119 0.199 Uiso 0.677(6) 1 calc GR . P A 1
H19B H 0.398053 0.061244 0.480941 0.199 Uiso 0.677(6) 1 calc GR . P A 1
H19C H 0.462798 0.159449 0.504761 0.199 Uiso 0.677(6) 1 calc GR . P A 1
C20 C 0.5028(11) 0.1663(11) 0.3974(10) 0.145(8) Uani 0.677(6) 1 d D . P A 1
H20A H 0.496519 0.156434 0.346912 0.217 Uiso 0.677(6) 1 calc R . P A 1
H20B H 0.483255 0.215647 0.414868 0.217 Uiso 0.677(6) 1 calc R . P A 1
H20C H 0.565831 0.179605 0.428050 0.217 Uiso 0.677(6) 1 calc R . P A 1
C21 C 0.2580(8) 0.1085(10) 0.3769(6) 0.100(7) Uani 0.677(6) 1 d D . P A 1
C22 C 0.2413(13) 0.0885(12) 0.4380(8) 0.120(6) Uani 0.677(6) 1 d D . P A 1
H22A H 0.294299 0.122525 0.483217 0.181 Uiso 0.677(6) 1 calc R . P A 1
H22B H 0.189188 0.103762 0.442577 0.181 Uiso 0.677(6) 1 calc R . P A 1
H22C H 0.229364 0.025965 0.428850 0.181 Uiso 0.677(6) 1 calc R . P A 1
C23 C 0.2979(11) 0.2076(8) 0.3992(8) 0.110(5) Uani 0.677(6) 1 d D U P A 1
H23A H 0.309192 0.221394 0.358817 0.165 Uiso 0.677(6) 1 calc R . P A 1
H23B H 0.255588 0.234876 0.411296 0.165 Uiso 0.677(6) 1 calc R . P A 1
H23C H 0.354617 0.230045 0.441832 0.165 Uiso 0.677(6) 1 calc R . P A 1
C24 C 0.1695(12) 0.050(3) 0.3159(13) 0.43(4) Uani 0.677(6) 1 d D U P A 1
H24A H 0.169665 0.055736 0.269978 0.642 Uiso 0.677(6) 1 calc R . P A 1
H24B H 0.160707 -0.010933 0.312247 0.642 Uiso 0.677(6) 1 calc R . P A 1
H24C H 0.120531 0.066864 0.325974 0.642 Uiso 0.677(6) 1 calc R . P A 1
C25 C 0.2151(7) -0.1334(5) 0.1172(6) 0.098(3) Uani 1 1 d . . . . .
C26 C 0.2545(8) -0.1581(7) 0.1919(7) 0.126(4) Uani 1 1 d . . . . .
H26A H 0.315162 -0.116790 0.223335 0.189 Uiso 1 1 calc GR . . . .
H26B H 0.256444 -0.217670 0.177427 0.189 Uiso 1 1 calc GR . . . .
H26C H 0.214767 -0.154146 0.218592 0.189 Uiso 1 1 calc GR . . . .
C27 C 0.2813(8) -0.1405(6) 0.0855(5) 0.108(3) Uani 1 1 d . . . . .
H27A H 0.338786 -0.093967 0.117548 0.162 Uiso 1 1 calc R . . . .
H27B H 0.288994 -0.197568 0.079903 0.162 Uiso 1 1 calc R . . . .
H27C H 0.260812 -0.134754 0.037742 0.162 Uiso 1 1 calc R . . . .
C28 C 0.1280(8) -0.1961(8) 0.0774(13) 0.253(13) Uani 1 1 d . . . . .
H28A H 0.089089 -0.185127 0.103723 0.380 Uiso 1 1 calc R . . . .
H28B H 0.103185 -0.192006 0.029347 0.380 Uiso 1 1 calc R . . . .
H28C H 0.131367 -0.254820 0.071508 0.380 Uiso 1 1 calc R . . . .
C29 C 0.2036(7) 0.0408(7) 0.0949(5) 0.091(3) Uani 1 1 d . . . . .
C30 C 0.1611(12) 0.1008(11) 0.1153(10) 0.184(8) Uani 1 1 d . . . . .
H30A H 0.113997 0.073667 0.129937 0.277 Uiso 1 1 calc GR . . . .
H30B H 0.134267 0.117542 0.074011 0.277 Uiso 1 1 calc GR . . . .
H30C H 0.205501 0.152899 0.156276 0.277 Uiso 1 1 calc GR . . . .
C31 C 0.2810(6) 0.0635(7) 0.0735(5) 0.097(3) Uani 1 1 d . . . . .
H31A H 0.333447 0.106145 0.116054 0.146 Uiso 1 1 calc GR . . . .
H31B H 0.265961 0.088735 0.035629 0.146 Uiso 1 1 calc GR . . . .
H31C H 0.294702 0.010609 0.054708 0.146 Uiso 1 1 calc GR . . . .
C32 C 0.1202(8) -0.0295(12) 0.0171(7) 0.171(7) Uani 1 1 d . . . . .
H32A H 0.143975 -0.067268 -0.011167 0.257 Uiso 1 1 calc GR . . . .
H32B H 0.093448 0.003050 -0.011152 0.257 Uiso 1 1 calc GR . . . .
H32C H 0.074227 -0.065416 0.028001 0.257 Uiso 1 1 calc GR . . . .
B2 B 0.3207(10) 0.0582(10) 0.2446(5) 0.069(5) Uani 0.677(6) 1 d D U P A 1
B2A B 0.3279(14) 0.020(2) 0.2412(8) 0.059(8) Uani 0.323(6) 1 d D U P A 2
Al1 Al 0.73243(10) 0.94107(10) 0.24996(8) 0.0416(4) Uani 1 1 d D . . . .
F1 F 0.8627(4) 0.9732(4) 0.4638(3) 0.0993(16) Uani 1 1 d . . . . .
F2 F 0.9735(3) 1.0703(4) 0.4652(3) 0.0925(14) Uani 1 1 d . . . . .
F3 F 0.8999(4) 1.1075(4) 0.5310(2) 0.1100(18) Uani 1 1 d . . . . .
F4 F 0.9371(4) 1.1432(3) 0.3688(3) 0.1010(16) Uani 1 1 d . . . . .
F5 F 0.9151(4) 1.2186(3) 0.4599(3) 0.1108(18) Uani 1 1 d . . . . .
F6 F 0.8172(4) 1.1770(3) 0.3502(3) 0.0998(16) Uani 1 1 d . . . . .
F7 F 0.7565(4) 1.1526(5) 0.4636(3) 0.134(3) Uani 1 1 d . . . . .
F8 F 0.6764(3) 1.0627(4) 0.3557(2) 0.0970(16) Uani 1 1 d . . . . .
F9 F 0.7130(4) 1.0145(6) 0.4418(3) 0.134(3) Uani 1 1 d . . . . .
F10 F 0.7510(3) 1.0756(4) 0.1028(3) 0.0746(13) Uani 0.923(4) 1 d D . P B 1
F11 F 0.7589(3) 1.1702(3) 0.1995(3) 0.0686(12) Uani 0.923(4) 1 d D . P B 1
F12 F 0.6499(4) 1.1379(3) 0.0995(3) 0.0889(15) Uani 0.923(4) 1 d D . P B 1
F13 F 0.6118(3) 1.1395(3) 0.2289(2) 0.0641(11) Uani 0.923(4) 1 d D . P B 1
F14 F 0.5079(3) 1.0583(3) 0.1251(2) 0.0717(12) Uani 0.923(4) 1 d D . P B 1
F15 F 0.5426(3) 1.0070(3) 0.2113(2) 0.0601(10) Uani 0.923(4) 1 d D . P B 1
F16 F 0.5692(6) 0.9618(6) 0.0268(4) 0.100(3) Uani 0.923(4) 1 d D . P B 1
F17 F 0.5324(3) 0.8918(3) 0.0910(2) 0.0756(13) Uani 0.923(4) 1 d D . P B 1
F18 F 0.6575(3) 0.9056(3) 0.0760(2) 0.0726(13) Uani 0.923(4) 1 d D . P B 1
F19 F 0.4540(3) 0.7585(4) 0.1355(4) 0.125(2) Uani 1 1 d . . . . .
F20 F 0.4732(3) 0.8548(4) 0.2388(4) 0.125(2) Uani 1 1 d . . . . .
F21 F 0.4395(4) 0.7205(5) 0.2286(6) 0.174(4) Uani 1 1 d . . . . .
F22 F 0.5818(5) 0.8388(6) 0.3551(4) 0.144(3) Uani 1 1 d . . . . .
F23 F 0.6819(4) 0.7096(3) 0.2222(4) 0.131(2) Uani 1 1 d . . . . .
F24 F 0.7060(3) 0.8177(3) 0.3492(3) 0.0974(15) Uani 1 1 d . . . . .
F25 F 0.5982(4) 0.7290(4) 0.1269(4) 0.124(2) Uani 1 1 d . . . . .
F26 F 0.5359(5) 0.6397(4) 0.1671(5) 0.180(4) Uani 1 1 d . . . . .
F27 F 0.5899(4) 0.7074(5) 0.3147(5) 0.170(4) Uani 1 1 d . . . . .
F28 F 0.8927(7) 0.8372(9) 0.3023(7) 0.166(6) Uani 0.856(11) 1 d D . P B 1
F29 F 0.9977(7) 0.8537(9) 0.2598(8) 0.158(6) Uani 0.856(11) 1 d D . P B 1
F30 F 0.9743(6) 0.9644(6) 0.3204(5) 0.093(2) Uani 0.856(11) 1 d D . P B 1
F31 F 0.9871(4) 0.9690(7) 0.1860(4) 0.100(2) Uani 0.856(11) 1 d D . P B 1
F32 F 0.9026(4) 1.0314(5) 0.2231(5) 0.0904(19) Uani 0.856(11) 1 d D . P B 1
F33 F 0.8552(5) 0.9488(8) 0.1125(4) 0.134(4) Uani 0.856(11) 1 d D . P B 1
F34 F 0.9071(5) 0.7896(7) 0.1177(5) 0.233(6) Uani 1 1 d D . . . .
F35 F 0.7662(6) 0.7805(8) 0.0829(5) 0.191(7) Uani 0.856(11) 1 d D . P B 1
F36 F 0.8277(7) 0.7226(5) 0.1631(10) 0.239(8) Uani 0.856(11) 1 d D . P B 1
O1 O 0.8030(3) 0.9991(3) 0.3397(2) 0.0527(10) Uani 1 1 d . . . . .
O2 O 0.7054(3) 1.0157(3) 0.2111(2) 0.0438(10) Uani 0.923(4) 1 d D . P B 1
O3 O 0.6343(3) 0.8694(3) 0.2408(2) 0.0604(11) Uani 1 1 d . . . . .
O4 O 0.7870(7) 0.8830(7) 0.2083(7) 0.060(4) Uani 0.856(11) 1 d D . P B 1
C33 C 0.8268(4) 1.0674(4) 0.4015(3) 0.0502(13) Uani 1 1 d . . . . .
C34 C 0.8913(5) 1.0539(6) 0.4663(4) 0.072(2) Uani 1 1 d . . . . .
C35 C 0.8752(6) 1.1535(5) 0.3953(5) 0.079(2) Uani 1 1 d . . . . .
C36 C 0.7434(5) 1.0781(6) 0.4166(4) 0.079(2) Uani 1 1 d . . . . .
C37 C 0.6481(6) 1.0303(4) 0.1562(4) 0.0471(19) Uani 0.923(4) 1 d D . P B 1
C38 C 0.7037(5) 1.1050(5) 0.1406(4) 0.0643(19) Uani 0.923(4) 1 d D . P B 1
C39 C 0.5769(4) 1.0593(4) 0.1809(4) 0.0540(16) Uani 0.923(4) 1 d D . P B 1
C40 C 0.6012(5) 0.9473(5) 0.0862(3) 0.0560(17) Uani 0.923(4) 1 d D . P B 1
C41 C 0.5866(4) 0.7929(4) 0.2402(4) 0.0658(18) Uani 1 1 d . . . . .
C42 C 0.6011(8) 0.7150(6) 0.1892(8) 0.123(4) Uani 1 1 d . . . . .
C43 C 0.6171(7) 0.7880(7) 0.3152(7) 0.115(4) Uani 1 1 d . . . . .
C44 C 0.4863(7) 0.7822(9) 0.2092(10) 0.140(6) Uani 1 1 d . . . . .
C45 C 0.8638(5) 0.8794(7) 0.2009(4) 0.066(3) Uani 0.856(11) 1 d D . P B 1
C46 C 0.9343(7) 0.8834(7) 0.2727(6) 0.092(3) Uani 0.856(11) 1 d D . P B 1
C47 C 0.9059(6) 0.9572(9) 0.1812(5) 0.088(3) Uani 0.856(11) 1 d D . P B 1
C48 C 0.8387(7) 0.7908(9) 0.1392(7) 0.183(11) Uani 0.856(11) 1 d D . P B 1
Al2 Al 0.18566(10) 0.48275(12) 0.24997(8) 0.0433(4) Uani 1 1 d D . . . .
F37 F 0.5034(7) 0.4691(12) 0.3819(5) 0.134(6) Uani 0.694(11) 1 d D . P C 1
F38 F 0.3975(13) 0.3829(12) 0.2778(9) 0.140(7) Uani 0.694(11) 1 d D . P C 1
F39 F 0.4729(10) 0.5176(13) 0.2947(8) 0.123(7) Uani 0.694(11) 1 d D . P C 1
F40 F 0.4053(6) 0.6374(7) 0.3442(10) 0.132(9) Uani 0.694(11) 1 d D . P C 1
F41 F 0.4943(6) 0.6286(10) 0.4308(7) 0.175(7) Uani 0.694(11) 1 d D . P C 1
F42 F 0.3621(7) 0.6273(12) 0.4284(5) 0.208(10) Uani 0.694(11) 1 d D . P C 1
F43 F 0.4082(11) 0.4975(16) 0.4654(8) 0.181(13) Uani 0.694(11) 1 d D . P C 1
F44 F 0.3313(11) 0.3741(10) 0.3764(9) 0.175(6) Uiso 0.694(11) 1 d D . P C 1
F45 F 0.2699(5) 0.4723(13) 0.4055(5) 0.157(7) Uani 0.694(11) 1 d D . P C 1
F46 F 0.2707(4) 0.7522(5) 0.4146(3) 0.144(3) Uani 1 1 d . . . . .
F47 F 0.2749(4) 0.7499(3) 0.3113(3) 0.1105(18) Uani 1 1 d . . . . .
F48 F 0.1811(5) 0.7999(4) 0.3488(5) 0.172(4) Uani 1 1 d . . . . .
F49 F 0.1116(4) 0.6778(4) 0.2020(3) 0.1161(19) Uani 1 1 d . . . . .
F50 F 0.0163(3) 0.6739(3) 0.2539(4) 0.118(2) Uani 1 1 d . . . . .
F51 F 0.0299(2) 0.5564(3) 0.1956(2) 0.0722(11) Uani 1 1 d . . . . .
F52 F 0.1589(4) 0.6019(5) 0.4105(3) 0.132(3) Uani 1 1 d . . . . .
F53 F 0.0864(4) 0.6919(5) 0.3972(3) 0.148(3) Uani 1 1 d . . . . .
F54 F 0.0284(3) 0.5570(4) 0.3266(3) 0.0927(14) Uani 1 1 d . . . . .
F55 F 0.0209(12) 0.2724(13) 0.1211(11) 0.098(6) Uani 0.553(17) 1 d D . P D 1
F56 F -0.0960(12) 0.2395(13) 0.1484(13) 0.173(12) Uani 0.553(17) 1 d D . P D 1
F57 F -0.0444(17) 0.3720(17) 0.1462(13) 0.066(6) Uani 0.553(17) 1 d D . P D 1
F58 F -0.0569(11) 0.2668(11) 0.2908(12) 0.098(5) Uani 0.553(17) 1 d D . P D 1
F59 F -0.0737(8) 0.3765(10) 0.2679(7) 0.079(3) Uani 0.553(17) 1 d D . P D 1
F60 F 0.0391(19) 0.4010(13) 0.3589(12) 0.073(4) Uani 0.553(17) 1 d D . P D 1
F61 F 0.1604(17) 0.2768(18) 0.2292(18) 0.175(13) Uani 0.553(17) 1 d D . P D 1
F62 F 0.0414(14) 0.1875(8) 0.2267(13) 0.128(7) Uani 0.553(17) 1 d D . P D 1
F63 F 0.1299(14) 0.2886(18) 0.3301(13) 0.146(10) Uani 0.553(17) 1 d D . P D 1
F64 F 0.1234(6) 0.2995(5) 0.0334(5) 0.097(3) Uani 0.758(11) 1 d D . P E 1
F65 F 0.2470(6) 0.3480(6) 0.1238(4) 0.077(3) Uani 0.758(11) 1 d D . P E 1
F66 F 0.2449(8) 0.3749(9) 0.0287(6) 0.099(4) Uani 0.758(11) 1 d D . P E 1
F67 F 0.1071(6) 0.5422(8) 0.0604(5) 0.100(3) Uani 0.758(11) 1 d D . P E 1
F68 F 0.1154(8) 0.4401(10) -0.0222(5) 0.106(6) Uani 0.758(11) 1 d D . P E 1
F69 F 0.0272(8) 0.4069(11) 0.0313(7) 0.077(4) Uani 0.758(11) 1 d D . P E 1
F70 F 0.3422(6) 0.5128(7) 0.1620(7) 0.062(2) Uani 0.758(11) 1 d D . P E 1
F71 F 0.2718(11) 0.6016(8) 0.1751(7) 0.100(5) Uani 0.758(11) 1 d D . P E 1
F72 F 0.2870(8) 0.5526(9) 0.0744(7) 0.085(4) Uani 0.758(11) 1 d D . P E 1
O5 O 0.2893(4) 0.4684(7) 0.2847(4) 0.0446(19) Uani 0.694(11) 1 d D . P C 1
O6 O 0.1920(3) 0.5878(3) 0.2927(2) 0.0568(10) Uani 1 1 d . . . . .
O7 O 0.1047(3) 0.4135(3) 0.2643(2) 0.0544(10) Uani 1 1 d . . . . .
O8 O 0.1559(2) 0.4520(3) 0.15750(18) 0.0446(9) Uani 1 1 d . . . . .
C49 C 0.3654(4) 0.4944(5) 0.3444(3) 0.076(2) Uani 1 1 d D . . . .
C50 C 0.4362(7) 0.4649(11) 0.3244(6) 0.108(7) Uani 0.694(11) 1 d D . P C 1
C51 C 0.4072(8) 0.5960(12) 0.3903(8) 0.188(15) Uani 0.694(11) 1 d D . P C 1
C52 C 0.3442(7) 0.4579(11) 0.4025(6) 0.117(8) Uani 0.694(11) 1 d D . P C 1
C53 C 0.1493(4) 0.6445(5) 0.3095(4) 0.0663(18) Uani 1 1 d . . . . .
C54 C 0.2226(7) 0.7387(7) 0.3464(6) 0.111(4) Uani 1 1 d . . . . .
C55 C 0.0756(6) 0.6383(5) 0.2399(5) 0.080(2) Uani 1 1 d . . . . .
C56 C 0.1068(6) 0.6244(7) 0.3632(5) 0.095(3) Uani 1 1 d . . . . .
C57 C 0.0426(5) 0.3329(5) 0.2403(4) 0.0631(17) Uani 1 1 d D . . . .
C58 C -0.0175(9) 0.3024(9) 0.1615(7) 0.066(4) Uani 0.553(17) 1 d D . P D 1
C59 C -0.0131(9) 0.3444(10) 0.2912(7) 0.072(5) Uani 0.553(17) 1 d D . P D 1
C60 C 0.0938(12) 0.2682(12) 0.2613(12) 0.100(6) Uani 0.553(17) 1 d D . P D 1
C61 C 0.1820(4) 0.4548(4) 0.1021(3) 0.0505(14) Uani 1 1 d D . . . .
C62 C 0.2007(8) 0.3668(8) 0.0723(6) 0.074(4) Uani 0.758(11) 1 d D . P E 1
C63 C 0.1061(8) 0.4556(16) 0.0410(6) 0.077(4) Uani 0.758(11) 1 d D . P E 1
C64 C 0.2723(5) 0.5316(6) 0.1283(4) 0.055(2) Uani 0.758(11) 1 d D . P E 1
P3A P 0.3434(3) 0.1080(4) 0.3302(3) 0.0514(16) Uiso 0.323(6) 1 d D . P A 2
C17A C 0.2587(14) 0.0857(18) 0.3679(11) 0.121(19) Uiso 0.323(6) 1 d D . P A 2
C19A C 0.2796(18) 0.1526(18) 0.4432(12) 0.085(8) Uiso 0.323(6) 1 d D . P A 2
H19D H 0.285717 0.210532 0.439770 0.128 Uiso 0.323(6) 1 calc R . P A 2
H19E H 0.230564 0.135121 0.459134 0.128 Uiso 0.323(6) 1 calc R . P A 2
H19F H 0.335921 0.154835 0.478422 0.128 Uiso 0.323(6) 1 calc R . P A 2
C20A C 0.250(4) -0.004(3) 0.376(3) 0.37(6) Uiso 0.323(6) 1 d D . P A 2
H20D H 0.236387 -0.048258 0.328613 0.561 Uiso 0.323(6) 1 calc R . P A 2
H20E H 0.306232 -0.000945 0.411540 0.561 Uiso 0.323(6) 1 calc R . P A 2
H20F H 0.200875 -0.020659 0.392252 0.561 Uiso 0.323(6) 1 calc R . P A 2
C18A C 0.1724(14) 0.0941(15) 0.3157(12) 0.058(6) Uani 0.323(6) 1 d D . P A 2
H18D H 0.154562 0.053129 0.266105 0.087 Uiso 0.323(6) 1 calc R . P A 2
H18E H 0.123377 0.080476 0.332450 0.087 Uiso 0.323(6) 1 calc R . P A 2
H18F H 0.185522 0.153988 0.315817 0.087 Uiso 0.323(6) 1 calc R . P A 2
C23A C 0.5108(18) 0.0929(18) 0.3891(15) 0.090 Uiso 0.323(6) 1 d D . P A 2
H23D H 0.492122 0.049203 0.340480 0.135 Uiso 0.323(6) 1 calc R . P A 2
H23E H 0.576239 0.121571 0.409635 0.135 Uiso 0.323(6) 1 calc R . P A 2
H23F H 0.493637 0.064028 0.420731 0.135 Uiso 0.323(6) 1 calc R . P A 2
C22A C 0.491(2) 0.2296(18) 0.4562(13) 0.112(10) Uiso 0.323(6) 1 d D . P A 2
H22D H 0.478258 0.201726 0.489737 0.168 Uiso 0.323(6) 1 calc R . P A 2
H22E H 0.555518 0.262889 0.475630 0.168 Uiso 0.323(6) 1 calc R . P A 2
H22F H 0.456633 0.269171 0.450736 0.168 Uiso 0.323(6) 1 calc R . P A 2
C24A C 0.489(2) 0.215(2) 0.3398(17) 0.123(12) Uiso 0.323(6) 1 d D . P A 2
H24D H 0.474893 0.175741 0.290228 0.184 Uiso 0.323(6) 1 calc R . P A 2
H24E H 0.454796 0.254641 0.337995 0.184 Uiso 0.323(6) 1 calc R . P A 2
H24F H 0.553680 0.248359 0.362890 0.184 Uiso 0.323(6) 1 calc R . P A 2
C21A C 0.4652(14) 0.1608(14) 0.3834(11) 0.090 Uiso 0.323(6) 1 d D . P A 2
O5A O 0.2980(9) 0.4984(12) 0.2914(10) 0.041(6) Uiso 0.306(11) 1 d D . P C 2
C50A C 0.4418(9) 0.5688(12) 0.3484(9) 0.063(7) Uani 0.306(11) 1 d D . P C 2
F37A F 0.5118(10) 0.5960(14) 0.4111(8) 0.083(6) Uani 0.306(11) 1 d D . P C 2
F39A F 0.409(2) 0.6314(19) 0.337(2) 0.16(3) Uiso 0.306(11) 1 d D . P C 2
F38A F 0.4727(18) 0.5395(17) 0.2970(15) 0.070(8) Uani 0.306(11) 1 d D . P C 2
C51A C 0.3461(15) 0.4967(13) 0.4132(10) 0.060(7) Uiso 0.306(11) 1 d D . P C 2
F42A F 0.2736(18) 0.4341(14) 0.4016(13) 0.116(12) Uani 0.306(11) 1 d D . P C 2
F40A F 0.334(2) 0.5720(15) 0.4294(15) 0.128(10) Uiso 0.306(11) 1 d D U P C 2
F41A F 0.411(2) 0.508(3) 0.4730(13) 0.16(3) Uani 0.306(11) 1 d D U P C 2
C52A C 0.3939(12) 0.4094(11) 0.3282(11) 0.071(7) Uani 0.306(11) 1 d D . P C 2
F45A F 0.3412(13) 0.3371(10) 0.3308(15) 0.151(13) Uani 0.306(11) 1 d D . P C 2
F43A F 0.4749(14) 0.4183(16) 0.3730(16) 0.118(11) Uani 0.306(11) 1 d D . P C 2
F44A F 0.3904(15) 0.3856(18) 0.2607(13) 0.088(9) Uani 0.306(11) 1 d D . P C 2
O4A O 0.788(2) 0.875(3) 0.217(3) 0.041(16) Uani 0.144(11) 1 d D . P B 2
C45A C 0.8563(19) 0.853(2) 0.2031(14) 0.044(14) Uiso 0.144(11) 1 d D . P B 2
C46A C 0.936(2) 0.882(2) 0.2784(15) 0.090 Uiso 0.144(11) 1 d D . P B 2
F29A F 1.005(2) 0.860(3) 0.2693(17) 0.043(8) Uiso 0.144(11) 1 d D . P B 2
F30A F 0.967(4) 0.968(2) 0.313(3) 0.090 Uiso 0.144(11) 1 d D . P B 2
F28A F 0.910(3) 0.850(3) 0.3233(17) 0.061(10) Uiso 0.144(11) 1 d D . P B 2
C48A C 0.8497(17) 0.7625(19) 0.1487(14) 0.09(2) Uiso 0.144(11) 1 d D . P B 2
F36A F 0.863(3) 0.740(3) 0.2072(19) 0.090 Uiso 0.144(11) 1 d D . P B 2
F35A F 0.7620(17) 0.735(2) 0.1060(17) 0.062(9) Uiso 0.144(11) 1 d D . P B 2
C47A C 0.893(2) 0.913(2) 0.1640(14) 0.08(2) Uiso 0.144(11) 1 d D . P B 2
F31A F 0.974(2) 0.915(3) 0.167(3) 0.13(2) Uiso 0.144(11) 1 d D . P B 2
F32A F 0.890(2) 0.9930(19) 0.1855(18) 0.054(8) Uiso 0.144(11) 1 d D . P B 2
F33A F 0.8410(19) 0.875(2) 0.0931(13) 0.070(9) Uiso 0.144(11) 1 d D . P B 2
H1 H 0.866(3) 1.516(4) 0.335(3) 0.053(16) Uiso 1 1 d D . . . .
H2 H 0.688(3) 1.331(3) 0.173(3) 0.039(13) Uiso 1 1 d D . . . .
H4 H 0.134(3) -0.052(4) 0.161(3) 0.066(19) Uiso 1 1 d D . . . .
H1A H 0.679(4) 1.546(3) 0.253(3) 0.047(15) Uiso 1 1 d D . . . .
H1B H 0.621(3) 1.460(4) 0.275(3) 0.062(18) Uiso 1 1 d D . . . .
C58A C -0.0477(11) 0.3245(12) 0.1866(10) 0.084(7) Uani 0.447(17) 1 d D . P D 2
F55A F -0.0365(17) 0.3572(18) 0.1402(15) 0.061(7) Uani 0.447(17) 1 d D . P D 2
F56A F -0.1010(8) 0.2394(7) 0.1437(8) 0.062(4) Uani 0.447(17) 1 d D . P D 2
F57A F -0.0910(11) 0.3664(12) 0.2282(13) 0.095(5) Uani 0.447(17) 1 d D . P D 2
C59A C 0.0323(14) 0.3074(17) 0.3057(11) 0.104(8) Uani 0.447(17) 1 d D . P D 2
F58A F -0.0433(15) 0.2387(17) 0.2830(19) 0.126(11) Uani 0.447(17) 1 d D . P D 2
F59A F 0.029(2) 0.3677(15) 0.3539(14) 0.083(7) Uani 0.447(17) 1 d D . P D 2
F60A F 0.1025(14) 0.2838(15) 0.3370(9) 0.091(5) Uani 0.447(17) 1 d D . P D 2
C60A C 0.0758(13) 0.2593(10) 0.1993(13) 0.091(8) Uani 0.447(17) 1 d D . P D 2
F61A F 0.0534(15) 0.2598(16) 0.1262(12) 0.090(6) Uani 0.447(17) 1 d D . P D 2
F62A F 0.033(2) 0.1799(11) 0.1878(15) 0.129(9) Uani 0.447(17) 1 d D . P D 2
F63A F 0.1612(9) 0.2822(15) 0.2350(11) 0.079(6) Uani 0.447(17) 1 d D . P D 2
C62A C 0.2607(16) 0.4198(19) 0.1029(13) 0.096(14) Uani 0.242(11) 1 d D . P E 2
F64A F 0.236(4) 0.341(2) 0.110(3) 0.28(5) Uani 0.242(11) 1 d D . P E 2
F65A F 0.3340(19) 0.473(3) 0.1536(19) 0.104(15) Uani 0.242(11) 1 d D . P E 2
F66A F 0.271(2) 0.407(3) 0.0396(13) 0.12(2) Uani 0.242(11) 1 d D . P E 2
C64A C 0.2111(17) 0.5568(12) 0.1107(12) 0.071(9) Uiso 0.242(11) 1 d D . P E 2
F70A F 0.261(2) 0.6077(18) 0.1783(11) 0.048(7) Uani 0.242(11) 1 d D . P E 2
F71A F 0.1459(16) 0.5890(15) 0.0951(13) 0.092(8) Uani 0.242(11) 1 d D . P E 2
F72A F 0.260(2) 0.575(2) 0.073(2) 0.093(13) Uani 0.242(11) 1 d D . P E 2
C63A C 0.1055(19) 0.416(2) 0.0296(12) 0.13(4) Uani 0.242(11) 1 d D . P E 2
F67A F 0.032(2) 0.439(3) 0.037(2) 0.088(17) Uani 0.242(11) 1 d D . P E 2
F68A F 0.119(2) 0.4388(17) -0.0241(11) 0.089(18) Uani 0.242(11) 1 d D . P E 2
F69A F 0.0793(18) 0.3309(13) 0.0081(10) 0.083(8) Uani 0.242(11) 1 d D . P E 2
O2A O 0.674(3) 0.969(3) 0.1799(19) 0.048(13) Uiso 0.077(4) 1 d D . P B 2
C37A C 0.665(2) 1.028(2) 0.1483(16) 0.04(3) Uiso 0.077(4) 1 d D . P B 2
C38A C 0.735(3) 1.038(3) 0.112(2) 0.20(14) Uiso 0.077(4) 1 d D . P B 2
F10A F 0.732(6) 0.960(4) 0.071(5) 0.41(15) Uiso 0.077(4) 1 d D . P B 2
F11A F 0.814(2) 1.081(3) 0.164(3) 0.074(15) Uiso 0.077(4) 1 d D . P B 2
F12A F 0.718(4) 1.087(5) 0.070(3) 0.12(3) Uiso 0.077(4) 1 d D . P B 2
C39A C 0.700(3) 1.121(2) 0.208(2) 0.20(10) Uiso 0.077(4) 1 d D . P B 2
F13A F 0.787(3) 1.139(4) 0.240(3) 0.11(2) Uiso 0.077(4) 1 d D . P B 2
F14A F 0.690(6) 1.180(3) 0.176(2) 0.14(4) Uani 0.077(4) 1 d D . P B 2
F15A F 0.660(5) 1.125(5) 0.255(3) 0.17(4) Uiso 0.077(4) 1 d D . P B 2
C40A C 0.572(2) 1.011(2) 0.0913(16) 0.080 Uiso 0.077(4) 1 d D . P B 2
F16A F 0.558(4) 1.084(3) 0.089(3) 0.11(2) Uiso 0.077(4) 1 d D . P B 2
F17A F 0.507(3) 0.966(4) 0.107(3) 0.096(19) Uiso 0.077(4) 1 d D . P B 2
F18A F 0.564(2) 0.966(2) 0.0247(17) 0.006(8) Uiso 0.077(4) 1 d D . 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 0.0033 0.0016 '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 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C5 115.4(3) . . ?
C1 P1 B1 114.1(3) . . ?
C5 P1 B1 108.2(3) . . ?
C9 P2 C13 115.9(3) . . ?
C9 P2 B1 114.0(3) . . ?
C13 P2 B1 108.4(3) . . ?
C2 C1 P1 112.3(5) . . ?
C2 C1 C4 107.2(5) . . ?
C3 C1 P1 111.1(4) . . ?
C3 C1 C2 110.7(5) . . ?
C3 C1 C4 108.8(6) . . ?
C4 C1 P1 106.6(4) . . ?
C6 C5 P1 112.0(5) . . ?
C6 C5 C7 108.9(6) . . ?
C7 C5 P1 109.2(4) . . ?
C8 C5 P1 106.3(4) . . ?
C8 C5 C6 110.6(6) . . ?
C8 C5 C7 109.7(6) . . ?
C10 C9 P2 106.2(4) . . ?
C10 C9 C11 109.0(6) . . ?
C10 C9 C12 109.0(6) . . ?
C11 C9 P2 111.1(4) . . ?
C11 C9 C12 110.5(5) . . ?
C12 C9 P2 110.8(5) . . ?
C14 C13 P2 106.4(4) . . ?
C14 C13 C15 109.9(6) . . ?
C14 C13 C16 108.9(6) . . ?
C15 C13 P2 109.7(4) . . ?
C16 C13 P2 111.7(5) . . ?
C16 C13 C15 110.2(6) . . ?
P1 B1 P2 118.8(3) . . ?
C17 P3 B2 111.7(6) . . ?
C21 P3 C17 116.9(5) . . ?
C21 P3 B2 116.8(7) . . ?
C25 P4 B2 117.5(7) . . ?
C25 P4 B2A 97.4(9) . . ?
C29 P4 C25 115.7(5) . . ?
C29 P4 B2 106.3(6) . . ?
C29 P4 B2A 121.1(12) . . ?
C18 C17 P3 107.4(8) . . ?
C18 C17 C20 110.1(12) . . ?
C19 C17 P3 113.2(10) . . ?
C19 C17 C18 109.9(11) . . ?
C19 C17 C20 109.1(13) . . ?
C20 C17 P3 107.1(10) . . ?
C22 C21 P3 118.0(12) . . ?
C22 C21 C23 109.0(12) . . ?
C22 C21 C24 99.2(16) . . ?
C23 C21 P3 109.0(8) . . ?
C24 C21 P3 95.9(13) . . ?
C24 C21 C23 126(2) . . ?
C26 C25 P4 102.1(6) . . ?
C27 C25 P4 114.1(7) . . ?
C27 C25 C26 102.4(9) . . ?
C28 C25 P4 115.1(9) . . ?
C28 C25 C26 104.0(12) . . ?
C28 C25 C27 116.5(11) . . ?
C30 C29 P4 109.4(7) . . ?
C30 C29 C31 122.7(10) . . ?
C30 C29 C32 99.2(11) . . ?
C31 C29 P4 113.5(6) . . ?
C31 C29 C32 103.6(8) . . ?
C32 C29 P4 105.8(8) . . ?
P4 B2 P3 121.3(8) . . ?
P4 B2A P3A 119.3(10) . . ?
O1 Al1 O2 107.4(2) . . ?
O1 Al1 O4A 104.6(17) . . ?
O3 Al1 O1 112.5(2) . . ?
O3 Al1 O2 107.7(2) . . ?
O3 Al1 O4 108.6(4) . . ?
O3 Al1 O4A 104.6(15) . . ?
O3 Al1 O2A 90.3(14) . . ?
O4 Al1 O1 108.4(4) . . ?
O4 Al1 O2 112.3(5) . . ?
O2A Al1 O1 134.2(15) . . ?
O2A Al1 O4A 107(2) . . ?
C33 O1 Al1 148.9(4) . . ?
C37 O2 Al1 147.6(4) . . ?
C41 O3 Al1 151.6(4) . . ?
C45 O4 Al1 148.5(9) . . ?
O1 C33 C34 109.7(5) . . ?
O1 C33 C35 110.6(5) . . ?
O1 C33 C36 111.1(5) . . ?
C35 C33 C34 108.6(6) . . ?
C35 C33 C36 107.1(6) . . ?
C36 C33 C34 109.7(5) . . ?
F1 C34 F2 108.3(7) . . ?
F1 C34 F3 107.6(7) . . ?
F1 C34 C33 111.0(6) . . ?
F2 C34 F3 106.9(6) . . ?
F2 C34 C33 110.6(6) . . ?
F3 C34 C33 112.3(6) . . ?
F4 C35 F5 108.4(7) . . ?
F4 C35 F6 107.6(8) . . ?
F4 C35 C33 110.2(6) . . ?
F5 C35 C33 111.6(7) . . ?
F6 C35 F5 108.2(7) . . ?
F6 C35 C33 110.7(6) . . ?
F7 C36 F8 109.3(7) . . ?
F7 C36 F9 107.6(7) . . ?
F7 C36 C33 115.4(7) . . ?
F8 C36 F9 104.7(7) . . ?
F8 C36 C33 110.8(5) . . ?
F9 C36 C33 108.5(7) . . ?
O2 C37 C38 107.7(6) . . ?
O2 C37 C39 109.3(7) . . ?
O2 C37 C40 111.2(6) . . ?
C38 C37 C40 109.4(7) . . ?
C39 C37 C38 109.2(6) . . ?
C39 C37 C40 110.0(6) . . ?
F10 C38 F12 106.5(6) . . ?
F10 C38 C37 110.9(7) . . ?
F11 C38 F10 108.6(6) . . ?
F11 C38 F12 106.4(7) . . ?
F11 C38 C37 112.8(6) . . ?
F12 C38 C37 111.4(6) . . ?
F13 C39 F14 106.6(5) . . ?
F13 C39 F15 107.8(6) . . ?
F13 C39 C37 111.4(5) . . ?
F14 C39 C37 112.4(5) . . ?
F15 C39 F14 107.4(5) . . ?
F15 C39 C37 111.0(5) . . ?
F16 C40 F17 107.1(7) . . ?
F16 C40 F18 105.2(7) . . ?
F16 C40 C37 114.7(7) . . ?
F17 C40 C37 110.1(6) . . ?
F18 C40 F17 108.0(6) . . ?
F18 C40 C37 111.4(6) . . ?
O3 C41 C42 110.4(7) . . ?
O3 C41 C43 110.9(6) . . ?
O3 C41 C44 108.3(6) . . ?
C43 C41 C42 106.8(9) . . ?
C43 C41 C44 112.5(9) . . ?
C44 C41 C42 107.8(9) . . ?
F23 C42 F25 108.5(12) . . ?
F23 C42 C41 110.1(9) . . ?
F25 C42 C41 109.4(8) . . ?
F26 C42 F23 111.4(9) . . ?
F26 C42 F25 104.4(10) . . ?
F26 C42 C41 112.8(11) . . ?
F22 C43 C41 107.2(8) . . ?
F24 C43 F22 108.7(10) . . ?
F24 C43 C41 112.6(9) . . ?
F27 C43 F22 109.0(10) . . ?
F27 C43 F24 106.1(8) . . ?
F27 C43 C41 113.1(10) . . ?
F19 C44 F21 110.2(11) . . ?
F19 C44 C41 111.1(12) . . ?
F20 C44 F19 110.3(9) . . ?
F20 C44 F21 105.5(13) . . ?
F20 C44 C41 110.6(10) . . ?
F21 C44 C41 109.0(8) . . ?
O4 C45 C46 111.4(8) . . ?
O4 C45 C47 110.6(9) . . ?
O4 C45 C48 106.2(8) . . ?
C47 C45 C46 107.8(7) . . ?
C47 C45 C48 111.0(9) . . ?
C48 C45 C46 109.9(8) . . ?
F28 C46 F29 110.7(10) . . ?
F28 C46 F30 107.3(10) . . ?
F28 C46 C45 108.7(8) . . ?
F29 C46 C45 110.9(9) . . ?
F30 C46 F29 107.8(8) . . ?
F30 C46 C45 111.4(8) . . ?
F31 C47 F32 108.8(10) . . ?
F31 C47 F33 107.9(7) . . ?
F31 C47 C45 115.3(9) . . ?
F32 C47 F33 103.4(10) . . ?
F32 C47 C45 109.9(7) . . ?
F33 C47 C45 110.9(9) . . ?
F34 C48 F36 103.7(12) . . ?
F34 C48 C45 110.0(8) . . ?
F35 C48 F34 109.4(11) . . ?
F35 C48 F36 112.5(12) . . ?
F35 C48 C45 109.2(9) . . ?
F36 C48 C45 111.9(10) . . ?
O6 Al2 O5 110.8(4) . . ?
O6 Al2 O5A 96.5(7) . . ?
O7 Al2 O5 110.4(4) . . ?
O7 Al2 O6 107.4(2) . . ?
O7 Al2 O5A 121.6(7) . . ?
O8 Al2 O5 106.2(3) . . ?
O8 Al2 O6 114.8(2) . . ?
O8 Al2 O7 107.2(2) . . ?
O8 Al2 O5A 109.4(7) . . ?
C49 O5 Al2 144.5(7) . . ?
C53 O6 Al2 148.7(4) . . ?
C57 O7 Al2 147.5(4) . . ?
C61 O8 Al2 147.4(3) . . ?
O5 C49 C50 110.5(7) . . ?
O5 C49 C51 116.1(8) . . ?
O5 C49 C52 109.6(7) . . ?
C50 C49 C51 108.5(9) . . ?
C50 C49 C52 111.3(8) . . ?
C52 C49 C51 100.6(9) . . ?
O5A C49 C50A 98.8(11) . . ?
O5A C49 C51A 113.5(13) . . ?
O5A C49 C52A 118.0(12) . . ?
C50A C49 C51A 119.7(11) . . ?
C50A C49 C52A 106.3(10) . . ?
C51A C49 C52A 101.4(12) . . ?
F37 C50 F39 106.4(14) . . ?
F37 C50 C49 112.7(9) . . ?
F38 C50 F37 109.3(14) . . ?
F38 C50 F39 111.2(14) . . ?
F38 C50 C49 108.0(11) . . ?
F39 C50 C49 109.3(11) . . ?
F40 C51 F41 99.2(14) . . ?
F40 C51 F42 105.0(17) . . ?
F40 C51 C49 107.7(10) . . ?
F41 C51 F42 109.8(12) . . ?
F41 C51 C49 117.7(13) . . ?
F42 C51 C49 115.4(13) . . ?
F43 C52 F44 112.9(16) . . ?
F43 C52 F45 109.4(13) . . ?
F43 C52 C49 111.3(12) . . ?
F44 C52 F45 111.6(14) . . ?
F44 C52 C49 104.9(10) . . ?
F45 C52 C49 106.5(9) . . ?
O6 C53 C54 106.6(6) . . ?
O6 C53 C55 110.0(5) . . ?
O6 C53 C56 110.3(7) . . ?
C55 C53 C54 110.1(8) . . ?
C55 C53 C56 109.7(6) . . ?
C56 C53 C54 110.1(7) . . ?
F46 C54 F48 106.1(8) . . ?
F46 C54 C53 110.0(10) . . ?
F47 C54 F46 110.0(9) . . ?
F47 C54 F48 109.2(11) . . ?
F47 C54 C53 111.9(7) . . ?
F48 C54 C53 109.3(8) . . ?
F49 C55 C53 110.8(7) . . ?
F50 C55 F49 108.3(7) . . ?
F50 C55 C53 112.6(7) . . ?
F51 C55 F49 105.9(7) . . ?
F51 C55 F50 106.8(7) . . ?
F51 C55 C53 112.0(6) . . ?
F52 C56 F53 110.2(8) . . ?
F52 C56 F54 107.3(9) . . ?
F52 C56 C53 111.2(6) . . ?
F53 C56 F54 105.8(6) . . ?
F53 C56 C53 112.1(9) . . ?
F54 C56 C53 110.1(7) . . ?
O7 C57 C58 112.9(7) . . ?
O7 C57 C59 103.7(7) . . ?
O7 C57 C60 108.1(8) . . ?
O7 C57 C58A 112.7(8) . . ?
O7 C57 C59A 110.8(10) . . ?
O7 C57 C60A 110.5(7) . . ?
C58 C57 C59 111.2(8) . . ?
C58 C57 C60 114.7(11) . . ?
C60 C57 C59 105.4(9) . . ?
C58A C57 C59A 111.1(11) . . ?
C58A C57 C60A 106.9(12) . . ?
C59A C57 C60A 104.3(12) . . ?
F55 C58 F56 110.6(16) . . ?
F55 C58 F57 111.9(18) . . ?
F55 C58 C57 110.9(15) . . ?
F56 C58 F57 104.8(17) . . ?
F56 C58 C57 108.9(13) . . ?
F57 C58 C57 109.7(14) . . ?
F58 C59 F60 112.0(14) . . ?
F58 C59 C57 110.6(13) . . ?
F59 C59 F58 105.6(14) . . ?
F59 C59 F60 105.0(17) . . ?
F59 C59 C57 111.5(10) . . ?
F60 C59 C57 111.9(12) . . ?
F61 C60 C57 104.0(15) . . ?
F62 C60 F61 103.9(19) . . ?
F62 C60 C57 110.6(15) . . ?
F63 C60 F61 111.8(19) . . ?
F63 C60 F62 113.9(19) . . ?
F63 C60 C57 111.8(18) . . ?
O8 C61 C62 108.0(6) . . ?
O8 C61 C63 109.2(6) . . ?
O8 C61 C64 111.6(5) . . ?
O8 C61 C62A 113.6(10) . . ?
O8 C61 C64A 105.2(9) . . ?
O8 C61 C63A 113.0(13) . . ?
C63 C61 C62 106.4(10) . . ?
C63 C61 C64 114.5(10) . . ?
C64 C61 C62 106.8(6) . . ?
C62A C61 C64A 110.7(15) . . ?
C63A C61 C62A 112.8(18) . . ?
C63A C61 C64A 100.5(15) . . ?
F64 C62 C61 110.9(9) . . ?
F65 C62 F64 108.0(11) . . ?
F65 C62 F66 108.7(11) . . ?
F65 C62 C61 111.7(8) . . ?
F66 C62 F64 107.9(9) . . ?
F66 C62 C61 109.6(11) . . ?
F67 C63 C61 105.5(13) . . ?
F68 C63 F67 103.6(14) . . ?
F68 C63 C61 115.5(10) . . ?
F69 C63 F67 107.0(13) . . ?
F69 C63 F68 109.6(14) . . ?
F69 C63 C61 114.6(13) . . ?
F70 C64 F71 106.7(10) . . ?
F70 C64 F72 106.7(9) . . ?
F70 C64 C61 111.9(8) . . ?
F71 C64 F72 108.3(11) . . ?
F71 C64 C61 109.7(9) . . ?
F72 C64 C61 113.3(8) . . ?
C17A P3A B2A 117.3(13) . . ?
C17A P3A C21A 125.3(10) . . ?
C21A P3A B2A 107.1(9) . . ?
C19A C17A P3A 115.3(17) . . ?
C19A C17A C20A 108(2) . . ?
C19A C17A C18A 104.4(18) . . ?
C20A C17A P3A 107(2) . . ?
C20A C17A C18A 117(3) . . ?
C18A C17A P3A 105.9(15) . . ?
C23A C21A P3A 110.9(15) . . ?
C22A C21A P3A 115.2(17) . . ?
C22A C21A C23A 112.1(19) . . ?
C22A C21A C24A 102.1(19) . . ?
C24A C21A P3A 100.1(16) . . ?
C24A C21A C23A 116(2) . . ?
C49 O5A Al2 150.1(16) . . ?
F37A C50A C49 110.8(13) . . ?
F37A C50A F39A 114(2) . . ?
F37A C50A F38A 104.9(18) . . ?
F39A C50A C49 108.0(17) . . ?
F39A C50A F38A 109(2) . . ?
F38A C50A C49 109.8(14) . . ?
F42A C51A C49 114.2(16) . . ?
F40A C51A C49 99.5(17) . . ?
F40A C51A F42A 110(2) . . ?
F41A C51A C49 119.8(19) . . ?
F41A C51A F42A 110(2) . . ?
F41A C51A F40A 101(2) . . ?
F45A C52A C49 116.9(14) . . ?
F43A C52A C49 115.3(15) . . ?
F43A C52A F45A 102.3(17) . . ?
F44A C52A C49 108.5(16) . . ?
F44A C52A F45A 104(2) . . ?
F44A C52A F43A 109(2) . . ?
C45A O4A Al1 158(3) . . ?
O4A C45A C46A 108(2) . . ?
O4A C45A C48A 127(2) . . ?
O4A C45A C47A 108(2) . . ?
C46A C45A C48A 111(2) . . ?
C46A C45A C47A 104.2(16) . . ?
C47A C45A C48A 97.2(14) . . ?
F29A C46A C45A 111(2) . . ?
F29A C46A F30A 107(3) . . ?
F30A C46A C45A 112(2) . . ?
F28A C46A C45A 111(2) . . ?
F28A C46A F29A 112(2) . . ?
F28A C46A F30A 104(3) . . ?
F34 C48A C45A 101.8(15) . . ?
F36A C48A F34 132(2) . . ?
F36A C48A C45A 83(3) . . ?
F36A C48A F35A 112(2) . . ?
F35A C48A F34 115(2) . . ?
F35A C48A C45A 99(3) . . ?
F31A C47A C45A 112(2) . . ?
F31A C47A F33A 104(2) . . ?
F32A C47A C45A 115(2) . . ?
F32A C47A F31A 111(3) . . ?
F32A C47A F33A 108(2) . . ?
F33A C47A C45A 106.8(19) . . ?
F55A C58A C57 110.0(17) . . ?
F55A C58A F56A 102.3(16) . . ?
F55A C58A F57A 113(2) . . ?
F56A C58A C57 113.6(13) . . ?
F56A C58A F57A 111.0(15) . . ?
F57A C58A C57 106.9(16) . . ?
F58A C59A C57 110.9(19) . . ?
F58A C59A F60A 107.5(19) . . ?
F59A C59A C57 113.5(17) . . ?
F59A C59A F58A 107(2) . . ?
F59A C59A F60A 108(2) . . ?
F60A C59A C57 109.8(16) . . ?
F61A C60A C57 105.5(16) . . ?
F62A C60A C57 116.2(16) . . ?
F62A C60A F61A 102(2) . . ?
F62A C60A F63A 113(2) . . ?
F63A C60A C57 106.8(16) . . ?
F63A C60A F61A 112.8(17) . . ?
F64A C62A C61 105(2) . . ?
F65A C62A C61 111(2) . . ?
F65A C62A F64A 113(3) . . ?
F65A C62A F66A 108(2) . . ?
F66A C62A C61 110.8(19) . . ?
F66A C62A F64A 108(3) . . ?
F70A C64A C61 111.5(18) . . ?
F70A C64A F71A 102(2) . . ?
F70A C64A F72A 105(2) . . ?
F71A C64A C61 116.5(18) . . ?
F71A C64A F72A 107(2) . . ?
F72A C64A C61 113(2) . . ?
F67A C63A C61 109(2) . . ?
F68A C63A C61 117(2) . . ?
F68A C63A F67A 106(3) . . ?
F69A C63A C61 110(2) . . ?
F69A C63A F67A 106(3) . . ?
F69A C63A F68A 108(2) . . ?
C37A O2A Al1 150(3) . . ?
O2A C37A C38A 108(2) . . ?
O2A C37A C39A 110(2) . . ?
O2A C37A C40A 118(2) . . ?
C39A C37A C38A 102(2) . . ?
C40A C37A C38A 108(2) . . ?
C40A C37A C39A 110(2) . . ?
F10A C38A C37A 112(3) . . ?
F10A C38A F12A 109(3) . . ?
F11A C38A C37A 107(2) . . ?
F11A C38A F10A 112(3) . . ?
F11A C38A F12A 108(3) . . ?
F12A C38A C37A 108(3) . . ?
F13A C39A C37A 105(2) . . ?
F13A C39A F14A 106(3) . . ?
F14A C39A C37A 110(2) . . ?
F15A C39A C37A 113(3) . . ?
F15A C39A F13A 111(3) . . ?
F15A C39A F14A 111(3) . . ?
F16A C40A C37A 112(3) . . ?
F16A C40A F17A 108(3) . . ?
F16A C40A F18A 107(3) . . ?
F17A C40A C37A 110(2) . . ?
F18A C40A C37A 111(2) . . ?
F18A C40A F17A 109(3) . . ?
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
P1 C1 1.850(6) . ?
P1 C5 1.859(6) . ?
P1 B1 1.936(6) . ?
P2 C9 1.852(6) . ?
P2 C13 1.856(6) . ?
P2 B1 1.940(6) . ?
C1 C2 1.536(8) . ?
C1 C3 1.532(8) . ?
C1 C4 1.539(8) . ?
C5 C6 1.541(9) . ?
C5 C7 1.554(9) . ?
C5 C8 1.496(10) . ?
C9 C10 1.523(9) . ?
C9 C11 1.532(9) . ?
C9 C12 1.542(8) . ?
C13 C14 1.521(10) . ?
C13 C15 1.537(9) . ?
C13 C16 1.537(8) . ?
P3 C17 1.835(12) . ?
P3 C21 1.812(15) . ?
P3 B2 1.929(11) . ?
P4 C25 1.865(9) . ?
P4 C29 1.826(8) . ?
P4 B2 1.929(11) . ?
P4 B2A 1.919(14) . ?
C17 C18 1.545(13) . ?
C17 C19 1.525(13) . ?
C17 C20 1.578(14) . ?
C21 C22 1.474(12) . ?
C21 C23 1.528(14) . ?
C21 C24 1.506(15) . ?
C25 C26 1.683(15) . ?
C25 C27 1.449(13) . ?
C25 C28 1.413(14) . ?
C29 C30 1.406(15) . ?
C29 C31 1.480(12) . ?
C29 C32 1.671(15) . ?
B2A P3A 1.937(14) . ?
Al1 O1 1.721(4) . ?
Al1 O2 1.731(4) . ?
Al1 O3 1.711(4) . ?
Al1 O4 1.717(6) . ?
Al1 O4A 1.728(17) . ?
Al1 O2A 1.719(18) . ?
F1 C34 1.313(9) . ?
F2 C34 1.335(9) . ?
F3 C34 1.346(8) . ?
F4 C35 1.326(10) . ?
F5 C35 1.333(9) . ?
F6 C35 1.333(9) . ?
F7 C36 1.292(10) . ?
F8 C36 1.315(8) . ?
F9 C36 1.369(11) . ?
F10 C38 1.347(9) . ?
F11 C38 1.296(8) . ?
F12 C38 1.358(9) . ?
F13 C39 1.314(7) . ?
F14 C39 1.349(7) . ?
F15 C39 1.330(8) . ?
F16 C40 1.291(10) . ?
F17 C40 1.346(8) . ?
F18 C40 1.323(8) . ?
F19 C44 1.358(17) . ?
F20 C44 1.313(16) . ?
F21 C44 1.371(12) . ?
F22 C43 1.379(15) . ?
F23 C42 1.343(13) . ?
F24 C43 1.327(11) . ?
F25 C42 1.356(14) . ?
F26 C42 1.323(12) . ?
F27 C43 1.324(11) . ?
F28 C46 1.308(10) . ?
F29 C46 1.330(9) . ?
F30 C46 1.322(9) . ?
F31 C47 1.283(9) . ?
F32 C47 1.342(11) . ?
F33 C47 1.360(10) . ?
F34 C48 1.338(11) . ?
F34 C48A 1.358(15) . ?
F35 C48 1.334(12) . ?
F36 C48 1.359(13) . ?
O1 C33 1.348(7) . ?
O2 C37 1.360(7) . ?
O3 C41 1.342(7) . ?
O4 C45 1.341(9) . ?
C33 C34 1.546(9) . ?
C33 C35 1.544(10) . ?
C33 C36 1.546(9) . ?
C37 C38 1.547(11) . ?
C37 C39 1.545(13) . ?
C37 C40 1.550(9) . ?
C41 C42 1.567(15) . ?
C41 C43 1.508(13) . ?
C41 C44 1.538(12) . ?
C45 C46 1.559(11) . ?
C45 C47 1.550(12) . ?
C45 C48 1.554(11) . ?
Al2 O5 1.750(6) . ?
Al2 O6 1.719(5) . ?
Al2 O7 1.718(4) . ?
Al2 O8 1.716(4) . ?
Al2 O5A 1.721(12) . ?
F37 C50 1.333(11) . ?
F38 C50 1.326(14) . ?
F39 C50 1.340(14) . ?
F40 C51 1.317(15) . ?
F41 C51 1.322(12) . ?
F42 C51 1.334(13) . ?
F43 C52 1.281(13) . ?
F44 C52 1.311(14) . ?
F45 C52 1.325(12) . ?
F46 C54 1.317(13) . ?
F47 C54 1.298(12) . ?
F48 C54 1.365(12) . ?
F49 C55 1.335(10) . ?
F50 C55 1.328(9) . ?
F51 C55 1.321(8) . ?
F52 C56 1.296(11) . ?
F53 C56 1.342(10) . ?
F54 C56 1.349(10) . ?
F55 C58 1.27(2) . ?
F56 C58 1.374(15) . ?
F57 C58 1.42(3) . ?
F58 C59 1.337(16) . ?
F59 C59 1.274(19) . ?
F60 C59 1.34(2) . ?
F61 C60 1.45(3) . ?
F62 C60 1.296(17) . ?
F63 C60 1.28(3) . ?
F64 C62 1.341(15) . ?
F65 C62 1.270(15) . ?
F66 C62 1.336(12) . ?
F67 C63 1.40(3) . ?
F68 C63 1.325(12) . ?
F69 C63 1.298(19) . ?
F70 C64 1.314(13) . ?
F71 C64 1.315(16) . ?
F72 C64 1.324(10) . ?
O5 C49 1.350(8) . ?
O6 C53 1.348(8) . ?
O7 C57 1.356(8) . ?
O8 C61 1.347(6) . ?
C49 C50 1.500(11) . ?
C49 C51 1.582(15) . ?
C49 C52 1.576(11) . ?
C49 O5A 1.335(14) . ?
C49 C50A 1.527(14) . ?
C49 C51A 1.540(15) . ?
C49 C52A 1.594(15) . ?
C53 C54 1.577(12) . ?
C53 C55 1.539(11) . ?
C53 C56 1.548(12) . ?
C57 C58 1.498(14) . ?
C57 C59 1.599(13) . ?
C57 C60 1.598(17) . ?
C57 C58A 1.517(16) . ?
C57 C59A 1.565(16) . ?
C57 C60A 1.613(17) . ?
C61 C62 1.588(13) . ?
C61 C63 1.493(11) . ?
C61 C64 1.566(9) . ?
C61 C62A 1.55(2) . ?
C61 C64A 1.618(18) . ?
C61 C63A 1.493(19) . ?
P3A C17A 1.81(2) . ?
P3A C21A 1.84(2) . ?
C17A C19A 1.541(17) . ?
C17A C20A 1.543(17) . ?
C17A C18A 1.572(17) . ?
C23A C21A 1.520(16) . ?
C22A C21A 1.498(17) . ?
C24A C21A 1.507(17) . ?
C50A F37A 1.328(14) . ?
C50A F39A 1.334(16) . ?
C50A F38A 1.342(16) . ?
C51A F42A 1.312(16) . ?
C51A F40A 1.303(16) . ?
C51A F41A 1.301(16) . ?
C52A F45A 1.349(15) . ?
C52A F43A 1.328(15) . ?
C52A F44A 1.324(16) . ?
O4A C45A 1.359(18) . ?
C45A C46A 1.572(16) . ?
C45A C48A 1.597(17) . ?
C45A C47A 1.578(16) . ?
C46A F29A 1.321(15) . ?
C46A F30A 1.323(15) . ?
C46A F28A 1.320(15) . ?
C48A F36A 1.328(15) . ?
C48A F35A 1.342(15) . ?
C47A F31A 1.317(16) . ?
C47A F32A 1.312(15) . ?
C47A F33A 1.335(15) . ?
C58A F55A 1.26(3) . ?
C58A F56A 1.375(16) . ?
C58A F57A 1.43(3) . ?
C59A F58A 1.35(2) . ?
C59A F59A 1.25(2) . ?
C59A F60A 1.35(3) . ?
C60A F61A 1.44(3) . ?
C60A F62A 1.281(17) . ?
C60A F63A 1.29(3) . ?
C62A F64A 1.36(2) . ?
C62A F65A 1.27(2) . ?
C62A F66A 1.341(19) . ?
C64A F70A 1.31(2) . ?
C64A F71A 1.31(2) . ?
C64A F72A 1.322(18) . ?
C63A F67A 1.40(3) . ?
C63A F68A 1.329(19) . ?
C63A F69A 1.30(3) . ?
O2A C37A 1.341(18) . ?
C37A C38A 1.56(2) . ?
C37A C39A 1.56(2) . ?
C37A C40A 1.538(19) . ?
C38A F10A 1.33(2) . ?
C38A F11A 1.30(2) . ?
C38A F12A 1.36(2) . ?
C39A F13A 1.32(2) . ?
C39A F14A 1.35(2) . ?
C39A F15A 1.32(2) . ?
C40A F16A 1.30(2) . ?
C40A F17A 1.34(2) . ?
C40A F18A 1.33(2) . ?
