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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/1/57/62/1576270.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_1576270
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 -, C23 H48 B N2 P2 +, C H2 Cl2'
_chemical_formula_sum            'C40 H50 Al B Cl2 F36 N2 O4 P2'
_chemical_formula_weight         1477.45
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2025-04-10
_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                96.311(9)
_cell_angle_beta                 117.899(8)
_cell_angle_gamma                117.537(8)
_cell_formula_units_Z            4
_cell_length_a                   20.238(2)
_cell_length_b                   20.360(2)
_cell_length_c                   20.160(2)
_cell_measurement_reflns_used    9446
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.60
_cell_measurement_theta_min      2.50
_cell_volume                     5918.7(16)
_computing_cell_refinement       'X-Area Recipe 1.34.0.0 (STOE, 2019)'
_computing_data_collection       'X-Area WinXpose 2.0.22.0 (STOE, 2016)'
_computing_data_reduction
'X-Area Integrate 1.77.0.0 (STOE, 2019) X-Area X-Red32 1.65.0.0 (STOE, 2018)'
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.974
_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  0.0600
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            88112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.377
_diffrn_reflns_theta_min         2.013
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    0.333
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.658
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.449
_refine_diff_density_min         -0.828
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1918
_refine_ls_number_reflns         31743
_refine_ls_number_restraints     742
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1625
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0662P)²+27.3457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18943
_reflns_number_total             31743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07702h2.cif
_cod_data_source_block           3_WCA
_cod_original_cell_volume        5918.8(13)
_cod_database_code               1576270
_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   0.980
_shelx_estimated_absorpt_t_min   0.898
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C52-F10 = C52-F11 = C52-F12
 1.34575 with sigma of 0.02
 C53-F13 = C53-F14 = C53-F15
 1.34575 with sigma of 0.02
 C54-F16 = C54-F17 = C54-F18
 1.34575 with sigma of 0.02
 C56-F19 = C56-F20 = C56-F21
 1.34575 with sigma of 0.02
 C57-F22 = C57-F23 = C57-F24
 1.34575 with sigma of 0.02
 C58-F25 = C58-F26 = C58-F27
 1.35 with sigma of 0.02
 C60-F28 = C60-F29 = C60-F30
 1.34575 with sigma of 0.02
 C61-F31 = C61-F32 = C61-F33
 1.34575 with sigma of 0.02
 C62-F34 = C62-F35 = C62-F36
 1.34575 with sigma of 0.02
 Cl3-C80 = Cl4-C80
 1.75 with sigma of 0.02
 Cl3A-C80A = Cl4A-C80A
 1.75 with sigma of 0.02
 Cl3-Cl4 = Cl3A-Cl4A
 2.9 with sigma of 0.02
 F19A-F20A = F20A-F21A = F21A-F19A
 2.15 with sigma of 0.02
 F4A-F5A = F5A-F6A = F6A-F4A
 2.15 with sigma of 0.02
 C51-C52 \\sim C51-C53 \\sim C51-C54
 with sigma of 0.02
 C55-C56 \\sim C55-C57 \\sim C55-C58
 with sigma of 0.02
 C59-C60 \\sim C59-C61 \\sim C59-C62
 with sigma of 0.02
 F1-C48 \\sim F1A-C48A \\sim F2-C48 \\sim F2A-C48A \\sim F3-C48 \\sim F3A-C48A
 with sigma of 0.02
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A \\sim F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C47 \\sim F1A-C47
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C47 \\sim F2A-C47 \\sim F3-C47 \\sim F3A-C47
 with sigma of 0.04
 F4-C49 \\sim F4A-C49A \\sim F5-C49 \\sim F5A-C49A \\sim F6-C49 \\sim F6A-C49A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C47 \\sim F4A-C47
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C47 \\sim F5A-C47
 with sigma of 0.04
 F6-C47 \\sim F6A-C47
 with sigma of 0.04
 F7-C50 \\sim F7A-C50A \\sim F8-C50 \\sim F8A-C50A \\sim F9-C50 \\sim F9A-C50A
 with sigma of 0.02
 F7-F4A \\sim F7A-F4A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.02
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C47 \\sim F7A-C47
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C47 \\sim F8A-C47
 with sigma of 0.04
 F9-C47 \\sim F9A-C47
 with sigma of 0.04
 C50-F4A \\sim C50A-F4A
 with sigma of 0.04
 F19-C56 \\sim F19A-C56A \\sim F20-C56 \\sim F20A-C56A \\sim F21-C56 \\sim
F21A-C56A
 with sigma of 0.02
 F22-C57 \\sim F22A-C57A \\sim F23-C57 \\sim F23A-C57A \\sim F24-C57 \\sim
F24A-C57A
 with sigma of 0.02
 F25-C58 \\sim F25A-C58A \\sim F26-C58 \\sim F26A-C58A \\sim F27-C58 \\sim
F27A-C58A
 with sigma of 0.02
 O3-C55 \\sim O3-C55A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A \\sim C55-C57 \\sim C55A-C57A \\sim C55-C58 \\sim
C55A-C58A
 with sigma of 0.02
 F19-F20 \\sim F19A-F20A \\sim F19-F21 \\sim F19A-F21A \\sim F20-F21 \\sim
F20A-F21A
 with sigma of 0.04
 F19-C55 \\sim F19A-C55A \\sim F20-C55 \\sim F20A-C55A \\sim F21-C55 \\sim
F21A-C55A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A \\sim F22-F24 \\sim F22A-F24A \\sim F23-F24 \\sim
F23A-F24A
 with sigma of 0.04
 F22-C55 \\sim F22A-C55A \\sim F23-C55 \\sim F23A-C55A \\sim F24-C55 \\sim
F24A-C55A
 with sigma of 0.04
 F25-F26 \\sim F25A-F26A \\sim F25-F27 \\sim F25A-F27A \\sim F26-F27 \\sim
F26A-F27A
 with sigma of 0.04
 F25-C55 \\sim F25A-C55A \\sim F26-C55 \\sim F26A-C55A \\sim F27-C55 \\sim
F27A-C55A
 with sigma of 0.04
 O3-C56 \\sim O3-C56A \\sim O3-C57 \\sim O3-C57A \\sim O3-C58 \\sim O3-C58A
 with sigma of 0.04
 C56-C57 \\sim C56A-C57A \\sim C56-C58 \\sim C56A-C58A \\sim C57-C58 \\sim
C57A-C58A
 with sigma of 0.04
 Al1-O4 \\sim Al1-O4A
 with sigma of 0.02
 F35-C62 \\sim F35A-C62A \\sim F28-C60 \\sim F28A-C60A \\sim F29-C60 \\sim
F29A-C60A
 with sigma of 0.02
 F30-C60 \\sim F30A-C60A \\sim F31-C61 \\sim F31A-C61A \\sim F33-C61 \\sim
F33A-C61A
 with sigma of 0.02
 F32-C61 \\sim F32A-C61A \\sim F36-C62 \\sim F36A-C62A \\sim F34-C62 \\sim
F34A-C62A
 with sigma of 0.02
 O4-C59 \\sim O4A-C59A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C59-C61 \\sim C59A-C61A
 with sigma of 0.02
 C59-C62 \\sim C59A-C62A
 with sigma of 0.02
 Al1-C59 \\sim Al1-C59A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A \\sim F35-F34 \\sim F35A-F34A \\sim F28-F29 \\sim
F28A-F29A
 with sigma of 0.04
 F35-C59 \\sim F35A-C59A \\sim F28-C59 \\sim F28A-C59A \\sim F29-C59 \\sim
F29A-C59A \\sim F30-C59 ~
 F30A-C59A
 with sigma of 0.04
 F28-F30 \\sim F28A-F30A \\sim F29-F30 \\sim F29A-F30A \\sim F31-F33 \\sim
F31A-F33A \\sim F31-F32 ~
 F31A-F32A
 with sigma of 0.04
 F31-C59 \\sim F31A-C59A
 with sigma of 0.04
 F33-F32 \\sim F33A-F32A
 with sigma of 0.04
 F33-C59 \\sim F33A-C59A \\sim F32-C59 \\sim F32A-C59A
 with sigma of 0.04
 F36-F34 \\sim F36A-F34A
 with sigma of 0.04
 F36-C59 \\sim F36A-C59A \\sim F34-C59 \\sim F34A-C59A
 with sigma of 0.04
 O4-C60 \\sim O4A-C60A \\sim O4-C61 \\sim O4A-C61A \\sim O4-C62 \\sim O4A-C62A
 with sigma of 0.04
 C60-C61 \\sim C60A-C61A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C61-C62 \\sim C61A-C62A
 with sigma of 0.04
 Al1-O2 \\sim Al1-O2A
 with sigma of 0.02
 F10-C52 \\sim F10A-C52A \\sim F11-C52 \\sim F11A-C52A \\sim F12-C52 \\sim
F12A-C52A
 with sigma of 0.02
 F13-C53 \\sim F13A-C53A \\sim F14-C53 \\sim F14A-C53A \\sim F15-C53 \\sim
F15A-C53A
 with sigma of 0.02
 F16-C54 \\sim F16A-C54A \\sim F17-C54 \\sim F17A-C54A \\sim F18-C54 \\sim
F18A-C54A
 with sigma of 0.02
 O2-C51 \\sim O2A-C51
 with sigma of 0.02
 O2A-C52A \\sim O2A-C53A \\sim O2A-C54A
 with sigma of 0.02
 C52A-C53A \\sim C53A-C54A \\sim C54A-C52A
 with sigma of 0.02
 C51-C52 \\sim C51-C52A \\sim C51-C53 \\sim C51-C53A \\sim C51-C54 \\sim
C51-C54A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A \\sim F10-F12 \\sim F10A-F12A \\sim F11-F12 \\sim
F11A-F12A
 with sigma of 0.04
 F10-C51 \\sim F10A-C51 \\sim F11-C51 \\sim F11A-C51 \\sim F12-C51 \\sim
F12A-C51
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A \\sim F13-F15 \\sim F13A-F15A \\sim F14-F15 \\sim
F14A-F15A
 with sigma of 0.04
 F13-C51 \\sim F13A-C51 \\sim F14-C51 \\sim F14A-C51 \\sim F15-C51 \\sim
F15A-C51
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A \\sim F16-F18 \\sim F16A-F18A \\sim F17-F18 \\sim
F17A-F18A
 with sigma of 0.04
 F16-C51 \\sim F16A-C51 \\sim F17-C51 \\sim F17A-C51 \\sim F18-C51 \\sim
F18A-C51
 with sigma of 0.04
 F46-C68 \\sim F46A-C68A \\sim F47-C68 \\sim F47A-C68A \\sim F48-C68 \\sim
F48A-C68A
 with sigma of 0.02
 F49-C69 \\sim F49A-C69A \\sim F50-C69 \\sim F50A-C69A \\sim F51-C69 \\sim
F51A-C69A
 with sigma of 0.02
 F52-C70 \\sim F52A-C70A \\sim F53-C70 \\sim F53A-C70A \\sim F54-C70 \\sim
F54A-C70A
 with sigma of 0.02
 C67-C68 \\sim C67-C68A \\sim C67-C69 \\sim C67-C69A \\sim C67-C70 \\sim
C67-C70A
 with sigma of 0.02
 F46-F47 \\sim F46A-F47A \\sim F46-F48 \\sim F46A-F48A
 with sigma of 0.04
 F46-C67 \\sim F46A-C67
 with sigma of 0.04
 F47-F48 \\sim F47A-F48A
 with sigma of 0.04
 F47-C67 \\sim F47A-C67
 with sigma of 0.04
 F48-C67 \\sim F48A-C67
 with sigma of 0.04
 F49-F50 \\sim F49A-F50A
 with sigma of 0.04
 F49-F51 \\sim F49A-F51A
 with sigma of 0.04
 F49-C67 \\sim F49A-C67
 with sigma of 0.04
 F50-F51 \\sim F50A-F51A
 with sigma of 0.04
 F50-C67 \\sim F50A-C67
 with sigma of 0.04
 F51-C67 \\sim F51A-C67
 with sigma of 0.04
 F52-F53 \\sim F52A-F53A
 with sigma of 0.04
 F52-F54 \\sim F52A-F54A
 with sigma of 0.04
 F52-C67 \\sim F52A-C67
 with sigma of 0.04
 F53-F54 \\sim F53A-F54A
 with sigma of 0.04
 F53-C67 \\sim F53A-C67
 with sigma of 0.04
 F54-C67 \\sim F54A-C67
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C49 \\sim C49A \\sim C50 \\sim C50A: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C48 \\sim C48A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
F19 \\sim F20 \\sim F21: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
F19A \\sim F20A \\sim F21A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C53 \\sim C53A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C54 \\sim C54A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C56 \\sim C56A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C57 \\sim C57A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
C58 \\sim C58A: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C55) = Uanis(C55A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(C48A)=Sof(C49A)=Sof(C50A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(C48)=Sof(C49)=Sof(C50)=FVAR(1)
 Sof(F19A)=Sof(F20A)=Sof(F21A)=Sof(F22A)=Sof(F23A)=Sof(F24A)=Sof(F25A)=
 Sof(F26A)=Sof(F27A)=Sof(O3A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(C58A)=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(O3)=Sof(C55)=Sof(C56)=Sof(C57)=Sof(C58)=FVAR(2)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(3)
 Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(F34A)=
 Sof(F35A)=Sof(F36A)=Sof(O4A)=Sof(C59A)=Sof(C60A)=Sof(C61A)=Sof(C62A)=1-FVAR(4)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(O4)=Sof(C59)=Sof(C60)=Sof(C61)=Sof(C62)=FVAR(4)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(O2A)=Sof(C52A)=Sof(C53A)=Sof(C54A)=1-FVAR(5)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(O2)=Sof(C52)=Sof(C53)=Sof(C54)=FVAR(5)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=Sof(F49A)=Sof(F50A)=Sof(F51A)=Sof(F52A)=
 Sof(F53A)=Sof(F54A)=Sof(C68A)=Sof(C69A)=Sof(C70A)=1-FVAR(6)
 Sof(F46)=Sof(F47)=Sof(F48)=Sof(F49)=Sof(F50)=Sof(F51)=Sof(F52)=Sof(F53)=
 Sof(F54)=Sof(C68)=Sof(C69)=Sof(C70)=FVAR(6)
 Sof(Cl3A)=Sof(Cl4A)=Sof(C80A)=Sof(H80C)=Sof(H80D)=1-FVAR(7)
 Sof(Cl3)=Sof(Cl4)=Sof(C80)=Sof(H80A)=Sof(H80B)=FVAR(7)
 Fixed Uiso: F2A(0.08) F20A(0.08)
5.a Secondary CH2 refined with riding coordinates:
 C79(H79A,H79B), C80(H80A,H80B), C80A(H80C,H80D)
5.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,
 H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C),
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C17(H17A,H17B,
 H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C)
;
_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
Cl1 Cl 1.11989(12) 0.49986(10) 0.58845(13) 0.0714(5) Uani 1 1 d . . . . .
Cl2 Cl 1.02572(16) 0.51579(16) 0.65540(14) 0.0908(6) Uani 1 1 d . . . . .
C79 C 1.1112(6) 0.5045(6) 0.6725(5) 0.092(3) Uani 1 1 d . . . . .
H79A H 1.097635 0.453990 0.680690 0.110 Uiso 1 1 calc R . . . .
H79B H 1.170999 0.550977 0.723477 0.110 Uiso 1 1 calc R . . . .
Cl3 Cl 0.0854(4) 0.0106(2) 0.1127(3) 0.0918(18) Uani 0.511(6) 1 d D . P A 1
Cl3A Cl 0.0431(3) 0.1036(3) 0.1842(3) 0.0764(14) Uani 0.489(6) 1 d D . P A 2
Cl4 Cl -0.0022(10) -0.0679(8) 0.1817(5) 0.278(8) Uani 0.511(6) 1 d D . P A 1
Cl4A Cl 0.0848(11) 0.0007(9) 0.1454(18) 0.48(2) Uani 0.489(6) 1 d D . P A 2
C80 C 0.052(4) 0.0281(17) 0.177(3) 0.23(2) Uiso 0.511(6) 1 d D . P A 1
H80A H 0.008980 0.042901 0.151731 0.278 Uiso 0.511(6) 1 calc R . P A 1
H80B H 0.106792 0.071911 0.232150 0.278 Uiso 0.511(6) 1 calc R . P A 1
C80A C 0.041(2) 0.0237(15) 0.199(2) 0.131(9) Uiso 0.489(6) 1 d D . P A 2
H80C H -0.022282 -0.023216 0.175248 0.158 Uiso 0.489(6) 1 calc R . P A 2
H80D H 0.081295 0.037685 0.258599 0.158 Uiso 0.489(6) 1 calc R . P A 2
P3 P 0.90790(9) 0.63786(8) 1.06481(8) 0.0356(3) Uani 1 1 d . . . . .
P4 P 1.01515(8) 0.69045(7) 0.98398(7) 0.0301(2) Uani 1 1 d . . . . .
N3 N 0.7439(2) 0.5985(2) 0.8489(2) 0.0290(7) Uani 1 1 d . . . . .
N4 N 0.8240(2) 0.7291(2) 0.9052(2) 0.0290(7) Uani 1 1 d . . . . .
C24 C 0.8265(3) 0.6658(3) 0.9146(3) 0.0287(8) Uani 1 1 d . . . . .
C25 C 0.6900(3) 0.6206(3) 0.7980(3) 0.0310(9) Uani 1 1 d . . . . .
C26 C 0.7406(3) 0.7027(3) 0.8339(3) 0.0311(9) Uani 1 1 d . . . . .
C27 C 0.7120(3) 0.5146(3) 0.8310(3) 0.0367(10) Uani 1 1 d . . . . .
H27A H 0.655214 0.484353 0.827197 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.759413 0.512584 0.875211 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.699962 0.490078 0.778432 0.055 Uiso 1 1 calc GR . . . .
C28 C 0.5965(3) 0.5594(3) 0.7204(3) 0.0397(11) Uani 1 1 d . . . . .
H28A H 0.600422 0.528625 0.683165 0.060 Uiso 1 1 calc GR . . . .
H28B H 0.570540 0.587135 0.693725 0.060 Uiso 1 1 calc GR . . . .
H28C H 0.556700 0.521952 0.732990 0.060 Uiso 1 1 calc GR . . . .
C29 C 0.7184(4) 0.7595(3) 0.8082(3) 0.0428(11) Uani 1 1 d . . . . .
H29A H 0.726668 0.794186 0.853306 0.064 Uiso 1 1 calc GR . . . .
H29B H 0.654388 0.728271 0.759363 0.064 Uiso 1 1 calc GR . . . .
H29C H 0.759671 0.793645 0.795092 0.064 Uiso 1 1 calc GR . . . .
C30 C 0.8954(3) 0.8135(3) 0.9645(3) 0.0396(11) Uani 1 1 d . . . . .
H30A H 0.919676 0.845684 0.938545 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.945402 0.817046 1.012154 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.869403 0.834918 0.982722 0.059 Uiso 1 1 calc GR . . . .
C31 C 0.9489(3) 0.5717(3) 1.0951(3) 0.0388(11) Uani 1 1 d . . . . .
C32 C 0.9218(5) 0.5360(4) 1.1483(4) 0.0566(15) Uani 1 1 d . . . . .
H32A H 0.953133 0.580184 1.200588 0.085 Uiso 1 1 calc GR . . . .
H32B H 0.939969 0.499221 1.159526 0.085 Uiso 1 1 calc GR . . . .
H32C H 0.854933 0.505618 1.119043 0.085 Uiso 1 1 calc GR . . . .
C33 C 0.9038(5) 0.5012(4) 1.0166(4) 0.0551(15) Uani 1 1 d . . . . .
H33A H 0.836580 0.470439 0.984601 0.083 Uiso 1 1 calc GR . . . .
H33B H 0.922015 0.465115 1.031461 0.083 Uiso 1 1 calc GR . . . .
H33C H 0.923808 0.522688 0.983319 0.083 Uiso 1 1 calc GR . . . .
C34 C 1.0538(4) 0.6217(4) 1.1447(4) 0.0520(14) Uani 1 1 d . . . . .
H34A H 1.072660 0.639590 1.109582 0.078 Uiso 1 1 calc GR . . . .
H34B H 1.074168 0.588028 1.164062 0.078 Uiso 1 1 calc GR . . . .
H34C H 1.081866 0.669366 1.192225 0.078 Uiso 1 1 calc GR . . . .
C35 C 0.8176(3) 0.6280(3) 1.0779(3) 0.0422(12) Uani 1 1 d . . . . .
C36 C 0.8508(4) 0.6448(5) 1.1677(4) 0.0606(17) Uani 1 1 d . . . . .
H36A H 0.848173 0.598301 1.178793 0.091 Uiso 1 1 calc GR . . . .
H36B H 0.811073 0.653037 1.176599 0.091 Uiso 1 1 calc GR . . . .
H36C H 0.914457 0.693871 1.205075 0.091 Uiso 1 1 calc GR . . . .
C37 C 0.7252(4) 0.5454(5) 1.0203(4) 0.071(2) Uani 1 1 d . . . . .
H37A H 0.699592 0.538682 0.963006 0.106 Uiso 1 1 calc GR . . . .
H37B H 0.682806 0.541915 1.033021 0.106 Uiso 1 1 calc GR . . . .
H37C H 0.733520 0.502382 1.027683 0.106 Uiso 1 1 calc GR . . . .
C38 C 0.8071(6) 0.6953(5) 1.0596(5) 0.075(2) Uani 1 1 d . . . . .
H38A H 0.868219 0.746708 1.088330 0.113 Uiso 1 1 calc GR . . . .
H38B H 0.773144 0.701843 1.078713 0.113 Uiso 1 1 calc GR . . . .
H38C H 0.773181 0.680189 0.999983 0.113 Uiso 1 1 calc GR . . . .
C39 C 0.9817(3) 0.6713(3) 0.8753(3) 0.0374(10) Uani 1 1 d . . . . .
C40 C 1.0667(4) 0.6945(4) 0.8771(3) 0.0506(14) Uani 1 1 d . . . . .
H40A H 1.111519 0.753858 0.904209 0.076 Uiso 1 1 calc GR . . . .
H40B H 1.047856 0.674409 0.820539 0.076 Uiso 1 1 calc GR . . . .
H40C H 1.094866 0.669863 0.907832 0.076 Uiso 1 1 calc GR . . . .
C41 C 0.9114(4) 0.5779(4) 0.8276(3) 0.0524(14) Uani 1 1 d . . . . .
H41A H 0.939877 0.551785 0.854399 0.079 Uiso 1 1 calc GR . . . .
H41B H 0.892524 0.562030 0.770641 0.079 Uiso 1 1 calc GR . . . .
H41C H 0.857331 0.560476 0.827293 0.079 Uiso 1 1 calc GR . . . .
C42 C 0.9387(4) 0.7106(4) 0.8290(3) 0.0473(13) Uani 1 1 d . . . . .
H42A H 0.882696 0.693366 0.825372 0.071 Uiso 1 1 calc GR . . . .
H42B H 0.922913 0.693724 0.773287 0.071 Uiso 1 1 calc GR . . . .
H42C H 0.982674 0.770019 0.858561 0.071 Uiso 1 1 calc GR . . . .
C43 C 1.1176(3) 0.8016(3) 1.0586(3) 0.0355(10) Uani 1 1 d . . . . .
C44 C 1.2048(3) 0.8041(4) 1.0888(3) 0.0509(14) Uani 1 1 d . . . . .
H44A H 1.203294 0.765090 1.113611 0.076 Uiso 1 1 calc GR . . . .
H44B H 1.259851 0.859078 1.130114 0.076 Uiso 1 1 calc GR . . . .
H44C H 1.206637 0.789753 1.041987 0.076 Uiso 1 1 calc GR . . . .
C45 C 1.1212(4) 0.8641(3) 1.0220(4) 0.0483(13) Uani 1 1 d . . . . .
H45A H 1.119795 0.849233 0.973283 0.072 Uiso 1 1 calc GR . . . .
H45B H 1.178066 0.918203 1.063287 0.072 Uiso 1 1 calc GR . . . .
H45C H 1.067881 0.864942 1.006155 0.072 Uiso 1 1 calc GR . . . .
C46 C 1.1180(3) 0.8251(3) 1.1338(3) 0.0395(11) Uani 1 1 d . . . . .
H46A H 1.066604 0.829198 1.117375 0.059 Uiso 1 1 calc GR . . . .
H46B H 1.176277 0.877752 1.176660 0.059 Uiso 1 1 calc GR . . . .
H46C H 1.111206 0.783394 1.155454 0.059 Uiso 1 1 calc GR . . . .
B2 B 0.9095(3) 0.6666(3) 0.9826(3) 0.0282(9) Uani 1 1 d . . . . .
P1 P 1.00554(8) 0.23580(7) 0.47047(7) 0.0310(2) Uani 1 1 d . . . . .
P2 P 0.91982(9) 0.15065(9) 0.56180(10) 0.0473(4) Uani 1 1 d . . . . .
N1 N 0.8075(3) 0.2348(2) 0.4004(2) 0.0313(8) Uani 1 1 d . . . . .
N2 N 0.7350(3) 0.1064(2) 0.3369(2) 0.0329(8) Uani 1 1 d . . . . .
C1 C 0.8171(3) 0.1734(3) 0.4026(3) 0.0305(9) Uani 1 1 d . . . . .
C2 C 0.7201(3) 0.2066(3) 0.3337(3) 0.0375(10) Uani 1 1 d . . . . .
C3 C 0.6747(3) 0.1259(3) 0.2933(3) 0.0393(11) Uani 1 1 d . . . . .
C4 C 0.8791(3) 0.3214(3) 0.4553(3) 0.0380(10) Uani 1 1 d . . . . .
H4A H 0.935205 0.328589 0.498297 0.057 Uiso 1 1 calc GR . . . .
H4B H 0.857641 0.341910 0.480971 0.057 Uiso 1 1 calc GR . . . .
H4C H 0.892285 0.351674 0.423407 0.057 Uiso 1 1 calc GR . . . .
C5 C 0.6898(4) 0.2604(4) 0.3173(4) 0.0555(15) Uani 1 1 d . . . . .
H5A H 0.691188 0.283539 0.363663 0.083 Uiso 1 1 calc GR . . . .
H5B H 0.626819 0.228766 0.266600 0.083 Uiso 1 1 calc GR . . . .
H5C H 0.731225 0.304595 0.310839 0.083 Uiso 1 1 calc GR . . . .
C6 C 0.5801(4) 0.0632(4) 0.2160(3) 0.0525(14) Uani 1 1 d . . . . .
H6A H 0.584411 0.048831 0.170879 0.079 Uiso 1 1 calc GR . . . .
H6B H 0.543719 0.085198 0.201888 0.079 Uiso 1 1 calc GR . . . .
H6C H 0.550184 0.014503 0.224584 0.079 Uiso 1 1 calc GR . . . .
C7 C 0.7132(4) 0.0261(3) 0.3113(4) 0.0467(12) Uani 1 1 d . . . . .
H7A H 0.698412 0.008552 0.256031 0.070 Uiso 1 1 calc GR . . . .
H7B H 0.660005 -0.011966 0.310124 0.070 Uiso 1 1 calc GR . . . .
H7C H 0.766257 0.027002 0.350276 0.070 Uiso 1 1 calc GR . . . .
C8 C 0.9921(3) 0.2396(3) 0.3721(3) 0.0385(10) Uani 1 1 d . . . . .
C9 C 0.8895(4) 0.1885(4) 0.3000(3) 0.0525(14) Uani 1 1 d . . . . .
H9A H 0.858135 0.134198 0.299029 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.882926 0.183442 0.247979 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.861997 0.215171 0.306866 0.079 Uiso 1 1 calc GR . . . .
C10 C 1.0350(4) 0.2013(4) 0.3532(4) 0.0473(13) Uani 1 1 d . . . . .
H10A H 1.100819 0.232815 0.398412 0.071 Uiso 1 1 calc GR . . . .
H10B H 1.027440 0.201728 0.301621 0.071 Uiso 1 1 calc GR . . . .
H10C H 1.004138 0.145023 0.347709 0.071 Uiso 1 1 calc GR . . . .
C11 C 1.0373(4) 0.3265(4) 0.3776(4) 0.0504(13) Uani 1 1 d . . . . .
H11A H 1.015481 0.352835 0.396598 0.076 Uiso 1 1 calc GR . . . .
H11B H 1.020926 0.324728 0.323078 0.076 Uiso 1 1 calc GR . . . .
H11C H 1.104395 0.357502 0.416767 0.076 Uiso 1 1 calc GR . . . .
C12 C 1.1269(3) 0.2801(3) 0.5607(3) 0.0342(10) Uani 1 1 d . . . . .
C13 C 1.1398(4) 0.3168(4) 0.6409(3) 0.0566(16) Uani 1 1 d . . . . .
H13A H 1.127526 0.358041 0.638150 0.085 Uiso 1 1 calc GR . . . .
H13B H 1.203212 0.342043 0.688457 0.085 Uiso 1 1 calc GR . . . .
H13C H 1.096844 0.273490 0.646901 0.085 Uiso 1 1 calc GR . . . .
C14 C 1.1967(3) 0.3523(3) 0.5572(3) 0.0401(11) Uani 1 1 d . . . . .
H14A H 1.192311 0.333008 0.507571 0.060 Uiso 1 1 calc GR . . . .
H14B H 1.259145 0.377154 0.606280 0.060 Uiso 1 1 calc GR . . . .
H14C H 1.183278 0.392815 0.555468 0.060 Uiso 1 1 calc GR . . . .
C15 C 1.1480(4) 0.2174(3) 0.5632(4) 0.0525(14) Uani 1 1 d . . . . .
H15A H 1.109599 0.175169 0.573484 0.079 Uiso 1 1 calc GR . . . .
H15B H 1.213222 0.244205 0.607475 0.079 Uiso 1 1 calc GR . . . .
H15C H 1.134947 0.192539 0.510180 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.8854(5) 0.0413(4) 0.5301(5) 0.075(2) Uani 1 1 d . . . . .
C17 C 0.9131(5) 0.0251(4) 0.4736(6) 0.088(3) Uani 1 1 d . . . . .
H17A H 0.877429 0.027778 0.421656 0.132 Uiso 1 1 calc GR . . . .
H17B H 0.900251 -0.029042 0.461949 0.132 Uiso 1 1 calc GR . . . .
H17C H 0.978976 0.066448 0.501374 0.132 Uiso 1 1 calc GR . . . .
C18 C 0.9421(6) 0.0361(6) 0.6103(7) 0.124(4) Uani 1 1 d . . . . .
H18A H 1.004657 0.060174 0.625901 0.186 Uiso 1 1 calc GR . . . .
H18B H 0.912911 -0.021109 0.601840 0.186 Uiso 1 1 calc GR . . . .
H18C H 0.945055 0.065922 0.654355 0.186 Uiso 1 1 calc GR . . . .
C19 C 0.7818(5) -0.0266(4) 0.4858(5) 0.075(2) Uani 1 1 d . . . . .
H19A H 0.763223 -0.018016 0.520998 0.113 Uiso 1 1 calc GR . . . .
H19B H 0.771421 -0.079838 0.474748 0.113 Uiso 1 1 calc GR . . . .
H19C H 0.745268 -0.024924 0.433510 0.113 Uiso 1 1 calc GR . . . .
C20 C 0.8417(4) 0.1591(4) 0.5839(3) 0.0528(15) Uani 1 1 d . . . . .
C21 C 0.8505(5) 0.1340(5) 0.6551(4) 0.086(3) Uani 1 1 d . . . . .
H21A H 0.817368 0.074659 0.634719 0.129 Uiso 1 1 calc GR . . . .
H21B H 0.824059 0.150895 0.677008 0.129 Uiso 1 1 calc GR . . . .
H21C H 0.915738 0.160285 0.698896 0.129 Uiso 1 1 calc GR . . . .
C22 C 0.7393(4) 0.1121(4) 0.5133(4) 0.0578(16) Uani 1 1 d . . . . .
H22A H 0.732577 0.128707 0.468080 0.087 Uiso 1 1 calc GR . . . .
H22B H 0.708512 0.123965 0.533333 0.087 Uiso 1 1 calc GR . . . .
H22C H 0.711085 0.053502 0.493485 0.087 Uiso 1 1 calc GR . . . .
C23 C 0.8831(5) 0.2496(4) 0.6154(4) 0.0675(19) Uani 1 1 d . . . . .
H23A H 0.947488 0.280266 0.663418 0.101 Uiso 1 1 calc GR . . . .
H23B H 0.848167 0.258909 0.631332 0.101 Uiso 1 1 calc GR . . . .
H23C H 0.880083 0.267848 0.571710 0.101 Uiso 1 1 calc GR . . . .
B1 B 0.9050(4) 0.1804(3) 0.4707(3) 0.0323(10) Uani 1 1 d . . . . .
Al1 Al 0.46467(9) 0.23686(8) -0.00742(8) 0.0269(3) Uani 1 1 d D . . . .
F1 F 0.2870(6) 0.2308(6) -0.1212(5) 0.0583(19) Uani 0.643(5) 1 d D . P B 1
F1A F 0.2596(9) 0.2002(8) -0.1469(8) 0.051(4) Uiso 0.357(5) 1 d D . P B 2
F2 F 0.3642(6) 0.3534(4) -0.1133(6) 0.072(2) Uani 0.643(5) 1 d D . P B 1
F2A F 0.2225(8) 0.1905(8) -0.2685(7) 0.080 Uiso 0.357(5) 1 d D . P B 2
F3 F 0.2437(4) 0.2497(5) -0.2320(3) 0.068(2) Uani 0.643(5) 1 d D . P B 1
F3A F 0.2571(17) 0.1138(10) -0.2196(17) 0.070(6) Uiso 0.357(5) 1 d D . P B 2
F4 F 0.2880(5) 0.1800(3) -0.3102(3) 0.0614(17) Uani 0.643(5) 1 d D . P B 1
F4A F 0.3399(7) 0.1820(6) -0.2947(6) 0.062(3) Uiso 0.357(5) 1 d D . P B 2
F5 F 0.3770(5) 0.1510(3) -0.2333(4) 0.0608(16) Uani 0.643(5) 1 d D . P B 1
F5A F 0.4826(8) 0.2771(7) -0.2017(9) 0.071(5) Uiso 0.357(5) 1 d D . P B 2
F6 F 0.2605(8) 0.1178(5) -0.2324(8) 0.077(4) Uani 0.643(5) 1 d D . P B 1
F6A F 0.4205(7) 0.1645(6) -0.1913(7) 0.052(3) Uiso 0.357(5) 1 d D . P B 2
F7 F 0.4817(5) 0.3045(5) -0.2076(4) 0.0649(18) Uani 0.643(5) 1 d D . P B 1
F7A F 0.4937(13) 0.3916(14) -0.1157(17) 0.096(11) Uiso 0.357(5) 1 d D . P B 2
F8 F 0.5023(7) 0.3962(5) -0.1154(5) 0.068(4) Uani 0.643(5) 1 d D . P B 1
F8A F 0.3507(11) 0.3469(11) -0.1435(10) 0.070(5) Uiso 0.357(5) 1 d D . P B 2
F9 F 0.3906(5) 0.3401(4) -0.2411(4) 0.0523(16) Uani 0.643(5) 1 d D . P B 1
F9A F 0.3651(10) 0.3351(10) -0.2387(8) 0.062(5) Uiso 0.357(5) 1 d D . P B 2
F10 F 0.3931(9) 0.0197(6) -0.0178(8) 0.129(4) Uani 0.688(7) 1 d D . P C 1
F10A F 0.2898(13) -0.0101(11) -0.1323(11) 0.077(5) Uani 0.312(7) 1 d D . P C 2
F11 F 0.2921(14) 0.0107(8) -0.1399(8) 0.206(10) Uani 0.688(7) 1 d D . P C 1
F11A F 0.1868(13) 0.0129(10) -0.1588(11) 0.105(11) Uani 0.312(7) 1 d D . P C 2
F12 F 0.2479(9) -0.0591(4) -0.0779(7) 0.142(5) Uani 0.688(7) 1 d D . P C 1
F12A F 0.1962(11) -0.0570(8) -0.0929(12) 0.078(6) Uani 0.312(7) 1 d D . P C 2
F13 F 0.4633(4) 0.1416(5) 0.1038(5) 0.091(3) Uani 0.688(7) 1 d D . P C 1
F13A F 0.4153(10) 0.0371(9) 0.0204(9) 0.060(4) Uiso 0.312(7) 1 d D . P C 2
F14 F 0.3454(5) 0.0358(5) 0.0852(5) 0.0568(17) Uani 0.688(7) 1 d D . P C 1
F14A F 0.3316(15) 0.0133(11) 0.0628(13) 0.084(9) Uiso 0.312(7) 1 d D . P C 2
F15 F 0.3579(7) 0.1484(5) 0.1080(4) 0.108(3) Uani 0.688(7) 1 d D . P C 1
F15A F 0.4507(10) 0.1394(8) 0.1180(8) 0.056(4) Uiso 0.312(7) 1 d D . P C 2
F16 F 0.1836(5) 0.0133(8) -0.0309(7) 0.131(5) Uani 0.688(7) 1 d D . P C 1
F16A F 0.2100(12) 0.0523(10) 0.0076(11) 0.082(6) Uiso 0.312(7) 1 d D . P C 2
F17 F 0.1755(6) 0.0293(9) -0.1399(6) 0.176(8) Uani 0.688(7) 1 d D . P C 1
F17A F 0.235(2) 0.1391(18) -0.0402(18) 0.171(18) Uiso 0.312(7) 1 d D . P C 2
F18 F 0.2339(9) 0.1339(9) -0.0348(8) 0.147(7) Uani 0.688(7) 1 d D . P C 1
F18A F 0.3373(10) 0.1635(10) 0.0839(9) 0.081(5) Uiso 0.312(7) 1 d D . P C 2
F19 F 0.6440(6) 0.5185(3) 0.1729(4) 0.115(3) Uani 0.744(5) 1 d D U P C 1
F19A F 0.6074(10) 0.5182(9) 0.1882(8) 0.060(4) Uiso 0.256(5) 1 d D U P C 2
F20 F 0.6835(4) 0.4382(8) 0.1729(7) 0.178(5) Uani 0.744(5) 1 d D U P C 1
F20A F 0.6661(11) 0.4687(12) 0.1481(11) 0.080 Uiso 0.256(5) 1 d D U P C 2
F21 F 0.5898(5) 0.4347(4) 0.0582(4) 0.131(4) Uani 0.744(5) 1 d D U P C 1
F21A F 0.5466(7) 0.4644(6) 0.0624(6) 0.035(3) Uiso 0.256(5) 1 d D U P C 2
F22 F 0.6370(7) 0.4452(3) 0.2746(3) 0.136(4) Uani 0.744(5) 1 d D . P C 1
F22A F 0.5693(10) 0.4310(8) 0.2641(8) 0.050(3) Uiso 0.256(5) 1 d D . P C 2
F23 F 0.4874(7) 0.3316(7) 0.2114(5) 0.198(7) Uani 0.744(5) 1 d D . P C 1
F23A F 0.5360(12) 0.3082(8) 0.2135(10) 0.062(4) Uiso 0.256(5) 1 d D . P C 2
F24 F 0.6053(9) 0.3340(6) 0.2186(5) 0.195(6) Uani 0.744(5) 1 d D . P C 1
F24A F 0.6619(10) 0.4119(14) 0.2598(12) 0.094(6) Uiso 0.256(5) 1 d D . P C 2
F25 F 0.5130(6) 0.4704(5) 0.1871(6) 0.133(3) Uani 0.744(5) 1 d D . P C 1
F25A F 0.4420(9) 0.4199(7) 0.1289(7) 0.036(3) Uiso 0.256(5) 1 d D . P C 2
F26 F 0.4533(8) 0.4278(8) 0.0525(6) 0.180(5) Uani 0.744(5) 1 d D . P C 1
F26A F 0.3920(12) 0.3346(11) 0.0124(8) 0.088(5) Uiso 0.256(5) 1 d D . P C 2
F27 F 0.3887(6) 0.3441(10) 0.0927(8) 0.211(7) Uani 0.744(5) 1 d D . P C 1
F27A F 0.3914(12) 0.2969(9) 0.1079(11) 0.077(5) Uiso 0.256(5) 1 d D . P C 2
F28 F 0.7397(4) 0.2164(4) 0.0966(4) 0.079(2) Uani 0.692(5) 1 d D . P C 1
F28A F 0.7751(11) 0.2934(12) 0.1540(11) 0.096(6) Uiso 0.308(5) 1 d D . P C 2
F29 F 0.7602(5) 0.3342(5) 0.1450(5) 0.132(4) Uani 0.692(5) 1 d D . P C 1
F29A F 0.7198(11) 0.3695(8) 0.1164(9) 0.084(4) Uiso 0.308(5) 1 d D . P C 2
F30 F 0.6707(5) 0.2212(7) 0.1498(4) 0.120(4) Uani 0.692(5) 1 d D . P C 1
F30A F 0.6719(9) 0.2809(8) 0.1666(8) 0.069(4) Uiso 0.308(5) 1 d D . P C 2
F31 F 0.7347(6) 0.3011(8) 0.0057(8) 0.117(5) Uani 0.692(5) 1 d D . P C 1
F31A F 0.7361(8) 0.2997(9) -0.0028(8) 0.037(3) Uiso 0.308(5) 1 d D . P C 2
F32 F 0.5855(5) 0.2487(6) -0.1007(4) 0.109(3) Uani 0.692(5) 1 d D . P C 1
F32A F 0.6001(10) 0.1983(8) -0.0980(8) 0.086(4) Uiso 0.308(5) 1 d D . P C 2
F33 F 0.6710(5) 0.3557(4) 0.0126(6) 0.087(2) Uani 0.692(5) 1 d D . P C 1
F33A F 0.6306(8) 0.3162(8) -0.0382(8) 0.050(3) Uiso 0.308(5) 1 d D . P C 2
F34 F 0.6051(5) 0.1306(4) -0.0679(5) 0.098(3) Uani 0.692(5) 1 d D . P C 1
F34A F 0.6969(7) 0.1645(7) 0.0241(7) 0.052(3) Uiso 0.308(5) 1 d D . P C 2
F35 F 0.4783(4) 0.1129(4) -0.1003(4) 0.095(2) Uani 0.692(5) 1 d D . P C 1
F35A F 0.5507(8) 0.0905(8) -0.0442(7) 0.054(3) Uiso 0.308(5) 1 d D . P C 2
F36 F 0.5566(7) 0.0936(5) 0.0087(8) 0.135(4) Uani 0.692(5) 1 d D . P C 1
F36A F 0.6280(9) 0.1388(8) 0.0914(8) 0.062(3) Uiso 0.308(5) 1 d D . P C 2
O1 O 0.4413(2) 0.2630(2) -0.0894(2) 0.0467(9) Uani 1 1 d . . . . .
O2 O 0.3653(5) 0.1489(5) -0.0350(7) 0.058(3) Uani 0.688(7) 1 d D . P C 1
O2A O 0.3722(9) 0.1421(7) -0.0395(8) 0.018(3) Uiso 0.312(7) 1 d D . P C 2
O3 O 0.4817(4) 0.3063(3) 0.0673(3) 0.0515(14) Uani 0.744(5) 1 d D . P C 1
O3A O 0.5305(8) 0.3136(7) 0.0906(7) 0.021(2) Uiso 0.256(5) 1 d . . P C 2
O4 O 0.5605(4) 0.2390(4) 0.0322(4) 0.0431(14) Uani 0.692(5) 1 d D . P C 1
O4A O 0.5371(7) 0.2058(7) 0.0025(7) 0.028(3) Uiso 0.308(5) 1 d D . P C 2
C47 C 0.3833(3) 0.2559(3) -0.1633(3) 0.0321(9) Uani 1 1 d D . . . .
C48 C 0.3180(5) 0.2732(5) -0.1581(5) 0.0447(19) Uani 0.643(5) 1 d D U P B 1
C48A C 0.2780(8) 0.1890(7) -0.1996(7) 0.037(3) Uiso 0.357(5) 1 d D U P B 2
C49 C 0.3265(6) 0.1759(5) -0.2365(5) 0.051(2) Uani 0.643(5) 1 d D U P B 1
C49A C 0.4051(9) 0.2188(8) -0.2138(8) 0.055(4) Uiso 0.357(5) 1 d D U P B 2
C50 C 0.4415(5) 0.3265(5) -0.1820(4) 0.0443(19) Uani 0.643(5) 1 d D U P B 1
C50A C 0.4011(9) 0.3368(8) -0.1626(8) 0.042(3) Uiso 0.357(5) 1 d D U P B 2
C51 C 0.3214(3) 0.0844(3) -0.0217(3) 0.0368(10) Uani 1 1 d D . . . .
C52 C 0.3150(8) 0.0109(6) -0.0656(7) 0.101(5) Uani 0.688(7) 1 d D . P C 1
C52A C 0.2478(8) 0.0044(6) -0.1038(7) 0.042(4) Uani 0.312(7) 1 d D . P C 2
C53 C 0.3726(5) 0.1035(5) 0.0718(5) 0.055(2) Uani 0.688(7) 1 d D U P C 1
C53A C 0.3838(8) 0.0697(7) 0.0460(7) 0.040(4) Uiso 0.312(7) 1 d D U P C 2
C54 C 0.2254(6) 0.0653(7) -0.0573(7) 0.128(7) Uani 0.688(7) 1 d D U P C 1
C54A C 0.2742(9) 0.1088(9) 0.0050(9) 0.063(5) Uiso 0.312(7) 1 d D U P C 2
C55 C 0.5319(5) 0.3773(5) 0.1290(4) 0.0304(9) Uani 0.744(5) 1 d D . P C 1
C55A C 0.5338(10) 0.3771(11) 0.1314(10) 0.0304(9) Uani 0.256(5) 1 d D . P C 2
C56 C 0.6098(6) 0.4430(5) 0.1322(6) 0.117(6) Uani 0.744(5) 1 d D U P C 1
C56A C 0.5901(12) 0.4587(11) 0.1321(9) 0.073(9) Uiso 0.256(5) 1 d D U P C 2
C57 C 0.5638(7) 0.3695(6) 0.2121(6) 0.231(14) Uani 0.744(5) 1 d D U P C 1
C57A C 0.5736(9) 0.3830(8) 0.2196(8) 0.025(4) Uiso 0.256(5) 1 d D U P C 2
C58 C 0.4705(8) 0.4068(7) 0.1177(7) 0.174(10) Uani 0.744(5) 1 d D U P C 1
C58A C 0.4384(9) 0.3591(8) 0.0928(8) 0.031(4) Uiso 0.256(5) 1 d D U P C 2
C59 C 0.6167(6) 0.2282(4) 0.0215(5) 0.033(4) Uani 0.692(5) 1 d D . P C 1
C59A C 0.6248(10) 0.2303(8) 0.0300(9) 0.038(10) Uiso 0.308(5) 1 d D . P C 2
C60 C 0.6957(6) 0.2486(6) 0.1052(6) 0.091(4) Uani 0.692(5) 1 d D . P C 1
C60A C 0.6984(11) 0.2953(10) 0.1189(9) 0.081(8) Uiso 0.308(5) 1 d D . P C 2
C61 C 0.6548(7) 0.2854(6) -0.0149(7) 0.125(8) Uani 0.692(5) 1 d D . P C 1
C61A C 0.6518(10) 0.2653(9) -0.0241(9) 0.045(5) Uiso 0.308(5) 1 d D . P C 2
C62 C 0.5642(6) 0.1413(6) -0.0356(6) 0.097(5) Uani 0.692(5) 1 d D . P C 1
C62A C 0.6285(9) 0.1576(8) 0.0287(9) 0.054(5) Uiso 0.308(5) 1 d D . P C 2
Al2 Al 0.52176(9) 0.25751(7) 0.51459(8) 0.0256(3) Uani 1 1 d . . . . .
F37 F 0.8219(2) 0.48353(19) 0.5588(3) 0.0631(10) Uani 1 1 d . . . . .
F38 F 0.7572(2) 0.35527(18) 0.5237(2) 0.0455(7) Uani 1 1 d . . . . .
F39 F 0.8069(2) 0.4305(2) 0.6418(2) 0.0549(8) Uani 1 1 d . . . . .
F40 F 0.6772(2) 0.49028(19) 0.4553(2) 0.0528(8) Uani 1 1 d . . . . .
F41 F 0.6510(2) 0.3771(2) 0.3980(2) 0.0520(8) Uani 1 1 d . . . . .
F42 F 0.5449(2) 0.37660(19) 0.39846(18) 0.0476(7) Uani 1 1 d . . . . .
F43 F 0.6807(2) 0.44387(18) 0.64719(18) 0.0470(7) Uani 1 1 d . . . . .
F44 F 0.7554(2) 0.54029(17) 0.6214(2) 0.0496(8) Uani 1 1 d . . . . .
F45 F 0.6078(2) 0.47000(17) 0.54913(19) 0.0433(7) Uani 1 1 d . . . . .
F46 F 0.3760(10) 0.0093(8) 0.4135(8) 0.063(4) Uani 0.634(8) 1 d D . P D 1
F46A F 0.5334(8) 0.0605(7) 0.4348(8) 0.049(3) Uiso 0.366(8) 1 d D . P D 2
F47 F 0.3640(7) -0.0318(4) 0.3032(5) 0.0464(19) Uani 0.634(8) 1 d D . P D 1
F47A F 0.5119(9) 0.0732(7) 0.3261(7) 0.051(3) Uiso 0.366(8) 1 d D . P D 2
F48 F 0.4987(6) 0.0359(5) 0.4229(4) 0.060(2) Uani 0.634(8) 1 d D . P D 1
F48A F 0.5999(12) 0.1805(11) 0.4336(13) 0.070(9) Uiso 0.366(8) 1 d D . P D 2
F49 F 0.2768(3) 0.0420(4) 0.3018(4) 0.0546(16) Uani 0.634(8) 1 d D . P D 1
F49A F 0.3741(12) 0.0040(13) 0.4172(11) 0.036(4) Uiso 0.366(8) 1 d D . P D 2
F50 F 0.3278(6) 0.0610(4) 0.2267(3) 0.0565(17) Uani 0.634(8) 1 d D . P D 1
F50A F 0.3442(13) -0.0331(11) 0.2968(11) 0.056(6) Uiso 0.366(8) 1 d D . P D 2
F51 F 0.3605(10) 0.1654(8) 0.3094(9) 0.067(6) Uani 0.634(8) 1 d D . P D 1
F51A F 0.2839(7) 0.0209(7) 0.3205(7) 0.050(3) Uiso 0.366(8) 1 d D . P D 2
F52 F 0.5073(10) 0.2030(7) 0.3273(9) 0.091(6) Uani 0.634(8) 1 d D . P D 1
F52A F 0.3589(16) 0.1622(14) 0.3064(18) 0.063(10) Uiso 0.366(8) 1 d D . P D 2
F53 F 0.4956(5) 0.0891(4) 0.2986(5) 0.070(2) Uani 0.634(8) 1 d D . P D 1
F53A F 0.3669(8) 0.0816(7) 0.2342(7) 0.056(4) Uiso 0.366(8) 1 d D . P D 2
F54 F 0.5982(5) 0.1787(5) 0.4282(8) 0.066(5) Uani 0.634(8) 1 d D . P D 1
F54A F 0.4980(12) 0.2038(13) 0.3223(15) 0.059(5) Uiso 0.366(8) 1 d D . P D 2
F55 F 0.4940(2) 0.36225(18) 0.63716(17) 0.0427(7) Uani 1 1 d . . . . .
F56 F 0.3892(2) 0.23672(19) 0.59435(19) 0.0451(7) Uani 1 1 d . . . . .
F57 F 0.3564(2) 0.3235(2) 0.5897(2) 0.0529(8) Uani 1 1 d . . . . .
F58 F 0.4418(2) 0.42666(17) 0.5291(2) 0.0451(7) Uani 1 1 d . . . . .
F59 F 0.2940(2) 0.34007(19) 0.44364(19) 0.0452(7) Uani 1 1 d . . . . .
F60 F 0.3800(2) 0.35551(19) 0.40386(19) 0.0459(7) Uani 1 1 d . . . . .
F61 F 0.2564(2) 0.1956(2) 0.35213(19) 0.0538(8) Uani 1 1 d . . . . .
F62 F 0.3014(2) 0.14304(17) 0.4345(2) 0.0465(7) Uani 1 1 d . . . . .
F63 F 0.2259(2) 0.18783(19) 0.4412(2) 0.0506(8) Uani 1 1 d . . . . .
F64 F 0.4865(2) 0.1767(2) 0.6962(2) 0.0520(8) Uani 1 1 d . . . . .
F65 F 0.5547(2) 0.11901(19) 0.7048(2) 0.0517(8) Uani 1 1 d . . . . .
F66 F 0.4533(2) 0.10261(18) 0.5858(2) 0.0549(8) Uani 1 1 d . . . . .
F67 F 0.6029(2) 0.1381(2) 0.59250(19) 0.0510(8) Uani 1 1 d . . . . .
F68 F 0.7031(2) 0.2647(2) 0.6332(2) 0.0540(8) Uani 1 1 d . . . . .
F69 F 0.7176(2) 0.21101(19) 0.72038(19) 0.0457(7) Uani 1 1 d . . . . .
F70 F 0.6197(2) 0.33471(18) 0.76176(18) 0.0450(7) Uani 1 1 d . . . . .
F71 F 0.6883(2) 0.2803(2) 0.81572(18) 0.0535(8) Uani 1 1 d . . . . .
F72 F 0.7380(2) 0.36335(19) 0.7659(2) 0.0537(8) Uani 1 1 d . . . . .
O5 O 0.6102(2) 0.32486(17) 0.51081(19) 0.0290(6) Uani 1 1 d . . . . .
O6 O 0.4688(2) 0.16133(18) 0.44672(19) 0.0317(6) Uani 1 1 d . . . . .
O7 O 0.4513(2) 0.28988(18) 0.49082(19) 0.0295(6) Uani 1 1 d . . . . .
O8 O 0.5584(2) 0.25693(19) 0.61105(19) 0.0317(7) Uani 1 1 d . . . . .
C63 C 0.6691(3) 0.4020(3) 0.5255(3) 0.0300(9) Uani 1 1 d . . . . .
C64 C 0.7653(3) 0.4187(3) 0.5628(3) 0.0406(11) Uani 1 1 d . . . . .
C65 C 0.6354(4) 0.4122(3) 0.4434(3) 0.0383(10) Uani 1 1 d . . . . .
C66 C 0.6788(3) 0.4651(3) 0.5862(3) 0.0369(10) Uani 1 1 d . . . . .
C67 C 0.4408(3) 0.1105(3) 0.3753(3) 0.0343(10) Uani 1 1 d D . . . .
C68 C 0.4187(5) 0.0279(4) 0.3776(5) 0.043(2) Uani 0.634(8) 1 d D . P D 1
C68A C 0.5239(7) 0.1060(7) 0.3947(7) 0.033(3) Uiso 0.366(8) 1 d D . P D 2
C69 C 0.3480(6) 0.0931(5) 0.3006(5) 0.053(3) Uani 0.634(8) 1 d D . P D 1
C69A C 0.3612(7) 0.0252(6) 0.3542(7) 0.030(3) Uiso 0.366(8) 1 d D . P D 2
C70 C 0.5124(6) 0.1469(5) 0.3567(5) 0.062(3) Uani 0.634(8) 1 d D . P D 1
C70A C 0.4175(8) 0.1433(7) 0.3094(7) 0.036(3) Uiso 0.366(8) 1 d D . P D 2
C71 C 0.3833(3) 0.2861(3) 0.4918(3) 0.0295(9) Uani 1 1 d . . . . .
C72 C 0.4058(3) 0.3024(3) 0.5797(3) 0.0376(10) Uani 1 1 d . . . . .
C73 C 0.3749(3) 0.3535(3) 0.4671(3) 0.0343(10) Uani 1 1 d . . . . .
C74 C 0.2907(3) 0.2023(3) 0.4297(3) 0.0389(10) Uani 1 1 d . . . . .
C75 C 0.5980(3) 0.2321(3) 0.6677(3) 0.0299(9) Uani 1 1 d . . . . .
C76 C 0.5222(4) 0.1560(3) 0.6634(3) 0.0418(11) Uani 1 1 d . . . . .
C77 C 0.6566(4) 0.2110(3) 0.6538(3) 0.0371(10) Uani 1 1 d . . . . .
C78 C 0.6613(4) 0.3030(3) 0.7538(3) 0.0384(10) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 '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
Cl1 C79 H79A 109.3 . . ?
Cl1 C79 H79B 109.3 . . ?
Cl2 C79 Cl1 111.8(4) . . ?
Cl2 C79 H79A 109.3 . . ?
Cl2 C79 H79B 109.3 . . ?
H79A C79 H79B 107.9 . . ?
Cl3 C80 Cl4 103.2(13) . . ?
Cl3 C80 H80A 111.1 . . ?
Cl3 C80 H80B 111.1 . . ?
Cl4 C80 H80A 111.1 . . ?
Cl4 C80 H80B 111.1 . . ?
H80A C80 H80B 109.1 . . ?
Cl3A C80A Cl4A 104.0(12) . . ?
Cl3A C80A H80C 111.0 . . ?
Cl3A C80A H80D 111.0 . . ?
Cl4A C80A H80C 111.0 . . ?
Cl4A C80A H80D 111.0 . . ?
H80C C80A H80D 109.0 . . ?
C35 P3 C31 117.8(2) . . ?
B2 P3 C31 117.9(2) . . ?
B2 P3 C35 117.4(2) . . ?
C39 P4 C43 110.8(2) . . ?
C39 P4 B2 108.3(2) . . ?
C43 P4 B2 109.6(2) . . ?
C24 N3 C25 110.3(4) . . ?
C24 N3 C27 127.0(4) . . ?
C25 N3 C27 122.7(4) . . ?
C24 N4 C26 111.0(4) . . ?
C24 N4 C30 125.0(4) . . ?
C26 N4 C30 123.8(4) . . ?
N3 C24 B2 125.6(4) . . ?
N4 C24 N3 105.4(4) . . ?
N4 C24 B2 128.8(4) . . ?
N3 C25 C28 122.1(4) . . ?
C26 C25 N3 106.5(4) . . ?
C26 C25 C28 131.3(4) . . ?
N4 C26 C29 122.7(4) . . ?
C25 C26 N4 106.7(4) . . ?
C25 C26 C29 130.6(4) . . ?
N3 C27 H27A 109.5 . . ?
N3 C27 H27B 109.5 . . ?
N3 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 P3 111.5(4) . . ?
C32 C31 C33 108.2(5) . . ?
C33 C31 P3 108.7(3) . . ?
C34 C31 P3 110.6(3) . . ?
C34 C31 C32 107.6(4) . . ?
C34 C31 C33 110.2(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 P3 110.7(4) . . ?
C36 C35 C38 107.1(5) . . ?
C37 C35 P3 112.9(4) . . ?
C37 C35 C36 109.7(5) . . ?
C37 C35 C38 109.7(6) . . ?
C38 C35 P3 106.3(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P4 108.4(3) . . ?
C40 C39 C41 107.1(4) . . ?
C41 C39 P4 103.9(4) . . ?
C42 C39 P4 118.6(3) . . ?
C42 C39 C40 109.7(4) . . ?
C42 C39 C41 108.6(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 P4 105.7(4) . . ?
C45 C43 P4 115.5(4) . . ?
C45 C43 C44 109.6(4) . . ?
C45 C43 C46 108.6(4) . . ?
C46 C43 P4 109.4(3) . . ?
C46 C43 C44 107.7(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
P3 B2 P4 114.3(3) . . ?
C24 B2 P3 120.4(3) . . ?
C24 B2 P4 125.2(3) . . ?
C8 P1 C12 114.7(2) . . ?
B1 P1 C8 120.6(2) . . ?
B1 P1 C12 124.2(2) . . ?
C16 P2 B1 108.5(3) . . ?
C20 P2 C16 111.6(3) . . ?
C20 P2 B1 106.9(2) . . ?
C1 N1 C2 111.2(4) . . ?
C1 N1 C4 126.6(4) . . ?
C2 N1 C4 122.1(4) . . ?
C1 N2 C3 110.9(4) . . ?
C1 N2 C7 125.3(4) . . ?
C3 N2 C7 123.6(4) . . ?
N1 C1 B1 126.4(4) . . ?
N2 C1 N1 104.7(4) . . ?
N2 C1 B1 128.8(4) . . ?
N1 C2 C5 122.7(5) . . ?
C3 C2 N1 106.5(4) . . ?
C3 C2 C5 130.8(5) . . ?
N2 C3 C6 121.8(5) . . ?
C2 C3 N2 106.7(4) . . ?
C2 C3 C6 131.5(5) . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 H7A 109.5 . . ?
N2 C7 H7B 109.5 . . ?
N2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P1 109.9(3) . . ?
C9 C8 C10 107.6(4) . . ?
C10 C8 P1 108.4(4) . . ?
C11 C8 P1 112.5(4) . . ?
C11 C8 C9 108.3(5) . . ?
C11 C8 C10 110.0(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 108.1(3) . . ?
C14 C12 P1 110.2(3) . . ?
C14 C12 C13 105.3(4) . . ?
C15 C12 P1 112.3(3) . . ?
C15 C12 C13 111.4(5) . . ?
C15 C12 C14 109.2(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 P2 110.3(4) . . ?
C18 C16 P2 105.9(6) . . ?
C18 C16 C17 107.9(7) . . ?
C18 C16 C19 109.0(6) . . ?
C19 C16 P2 115.3(5) . . ?
C19 C16 C17 108.2(7) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 P2 108.1(5) . . ?
C22 C20 P2 118.7(4) . . ?
C22 C20 C21 108.6(5) . . ?
C23 C20 P2 105.0(4) . . ?
C23 C20 C21 107.5(6) . . ?
C23 C20 C22 108.4(6) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P1 B1 P2 118.0(3) . . ?
C1 B1 P1 115.6(3) . . ?
C1 B1 P2 125.8(3) . . ?
O1 Al1 O2 108.9(4) . . ?
O1 Al1 O3 107.9(2) . . ?
O1 Al1 O3A 118.2(4) . . ?
O1 Al1 O4A 105.3(4) . . ?
O2 Al1 O3 101.1(4) . . ?
O2A Al1 O1 108.8(5) . . ?
O2A Al1 O3A 122.1(6) . . ?
O2A Al1 O4A 95.2(7) . . ?
O3A Al1 O4A 102.7(6) . . ?
O4 Al1 O1 111.1(2) . . ?
O4 Al1 O2 117.8(4) . . ?
O4 Al1 O3 109.3(3) . . ?
C47 O1 Al1 152.2(3) . . ?
C51 O2 Al1 151.1(8) . . ?
C51 O2A Al1 149.8(10) . . ?
C55 O3 Al1 152.9(6) . . ?
C55A O3A Al1 140.3(10) . . ?
C59 O4 Al1 150.0(6) . . ?
C59A O4A Al1 146.5(9) . . ?
O1 C47 C48 108.0(4) . . ?
O1 C47 C48A 111.6(5) . . ?
O1 C47 C49 117.0(5) . . ?
O1 C47 C49A 99.4(6) . . ?
O1 C47 C50 108.3(4) . . ?
O1 C47 C50A 112.3(6) . . ?
C48 C47 C50 106.2(5) . . ?
C49 C47 C48 109.7(5) . . ?
C49 C47 C50 107.0(5) . . ?
C49A C47 C48A 106.8(7) . . ?
C50A C47 C48A 111.8(7) . . ?
C50A C47 C49A 114.2(7) . . ?
F1 C48 F2 109.0(8) . . ?
F1 C48 F3 106.5(7) . . ?
F1 C48 C47 108.2(6) . . ?
F2 C48 C47 110.5(6) . . ?
F3 C48 F2 109.0(7) . . ?
F3 C48 C47 113.4(6) . . ?
F1A C48A F2A 109.5(12) . . ?
F1A C48A F3A 106.9(14) . . ?
F1A C48A C47 112.6(10) . . ?
F2A C48A F3A 106.9(15) . . ?
F2A C48A C47 109.6(9) . . ?
F3A C48A C47 111.2(12) . . ?
F4 C49 F6 110.6(9) . . ?
F4 C49 C47 113.6(6) . . ?
F5 C49 F4 106.5(7) . . ?
F5 C49 F6 106.3(8) . . ?
F5 C49 C47 111.4(6) . . ?
F6 C49 C47 108.4(7) . . ?
F4A C49A F5A 106.6(11) . . ?
F4A C49A F6A 107.2(10) . . ?
F4A C49A C47 113.9(10) . . ?
F5A C49A F6A 105.4(11) . . ?
F5A C49A C47 110.1(11) . . ?
F6A C49A C47 113.1(10) . . ?
F7 C50 C47 109.1(6) . . ?
F8 C50 F7 112.3(10) . . ?
F8 C50 C47 109.7(7) . . ?
F9 C50 F7 106.5(7) . . ?
F9 C50 F8 105.8(8) . . ?
F9 C50 C47 113.5(6) . . ?
F7A C50A C47 106.2(15) . . ?
F8A C50A F7A 120.9(19) . . ?
F8A C50A F9A 101.8(12) . . ?
F8A C50A C47 107.1(11) . . ?
F9A C50A F7A 108.9(16) . . ?
F9A C50A C47 112.0(11) . . ?
O2 C51 C52 109.8(6) . . ?
O2 C51 C53 111.8(6) . . ?
O2 C51 C54 105.6(6) . . ?
O2A C51 C52A 105.4(7) . . ?
O2A C51 C53A 109.9(7) . . ?
O2A C51 C54A 111.8(8) . . ?
C53 C51 C52 108.0(6) . . ?
C53A C51 C52A 109.0(6) . . ?
C54 C51 C52 111.9(7) . . ?
C54 C51 C53 109.7(5) . . ?
C54A C51 C52A 110.4(7) . . ?
C54A C51 C53A 110.2(7) . . ?
F10 C52 F11 116.5(13) . . ?
F10 C52 F12 107.9(11) . . ?
F10 C52 C51 108.8(8) . . ?
F11 C52 C51 104.9(9) . . ?
F12 C52 F11 107.8(11) . . ?
F12 C52 C51 111.0(9) . . ?
F10A C52A C51 109.6(10) . . ?
F11A C52A F10A 110.4(15) . . ?
F11A C52A F12A 102.1(13) . . ?
F11A C52A C51 109.3(11) . . ?
F12A C52A F10A 114.5(13) . . ?
F12A C52A C51 110.6(11) . . ?
F13 C53 C51 106.3(6) . . ?
F14 C53 F13 106.8(7) . . ?
F14 C53 C51 112.3(6) . . ?
F15 C53 F13 112.8(9) . . ?
F15 C53 F14 108.0(8) . . ?
F15 C53 C51 110.6(6) . . ?
F13A C53A F14A 105.2(13) . . ?
F13A C53A F15A 114.5(12) . . ?
F13A C53A C51 111.8(10) . . ?
F14A C53A F15A 106.3(12) . . ?
F14A C53A C51 108.2(12) . . ?
F15A C53A C51 110.3(10) . . ?
F16 C54 C51 109.8(8) . . ?
F17 C54 F16 109.0(9) . . ?
F17 C54 C51 107.5(9) . . ?
F18 C54 F16 111.1(11) . . ?
F18 C54 F17 109.8(12) . . ?
F18 C54 C51 109.5(7) . . ?
F16A C54A F17A 104.3(16) . . ?
F16A C54A F18A 102.5(13) . . ?
F16A C54A C51 117.0(13) . . ?
F17A C54A F18A 109.6(17) . . ?
F17A C54A C51 114.9(16) . . ?
F18A C54A C51 107.8(11) . . ?
O3 C55 C56 113.9(6) . . ?
O3 C55 C57 111.1(6) . . ?
O3 C55 C58 108.7(6) . . ?
C56 C55 C57 112.3(7) . . ?
C56 C55 C58 105.2(7) . . ?
C57 C55 C58 104.9(7) . . ?
O3A C55A C56A 115.3(12) . . ?
O3A C55A C57A 105.0(11) . . ?
O3A C55A C58A 112.7(12) . . ?
C56A C55A C57A 110.6(12) . . ?
C56A C55A C58A 104.3(11) . . ?
C58A C55A C57A 108.9(11) . . ?
F19 C56 F20 104.1(9) . . ?
F19 C56 F21 107.4(8) . . ?
F19 C56 C55 117.3(8) . . ?
F20 C56 C55 108.5(8) . . ?
F21 C56 F20 106.4(9) . . ?
F21 C56 C55 112.4(7) . . ?
F19A C56A C55A 110.4(13) . . ?
F20A C56A F19A 112.5(13) . . ?
F20A C56A C55A 106.5(13) . . ?
F21A C56A F19A 103.4(12) . . ?
F21A C56A F20A 110.6(13) . . ?
F21A C56A C55A 113.5(13) . . ?
F22 C57 C55 108.3(8) . . ?
F23 C57 F22 116.6(10) . . ?
F23 C57 C55 105.9(7) . . ?
F24 C57 F22 100.2(8) . . ?
F24 C57 F23 118.3(12) . . ?
F24 C57 C55 106.9(8) . . ?
F22A C57A F24A 106.6(14) . . ?
F22A C57A C55A 113.9(12) . . ?
F23A C57A F22A 116.7(13) . . ?
F23A C57A F24A 101.8(13) . . ?
F23A C57A C55A 106.6(12) . . ?
F24A C57A C55A 110.6(12) . . ?
F25 C58 F26 111.2(11) . . ?
F25 C58 C55 110.7(9) . . ?
F26 C58 C55 107.1(8) . . ?
F27 C58 F25 114.2(11) . . ?
F27 C58 F26 104.3(11) . . ?
F27 C58 C55 109.0(9) . . ?
F25A C58A F27A 104.5(12) . . ?
F25A C58A C55A 112.7(12) . . ?
F26A C58A F25A 113.0(13) . . ?
F26A C58A F27A 107.5(13) . . ?
F26A C58A C55A 111.7(12) . . ?
F27A C58A C55A 106.9(12) . . ?
O4 C59 C60 107.7(6) . . ?
O4 C59 C61 110.3(6) . . ?
O4 C59 C62 109.8(7) . . ?
C60 C59 C61 109.3(7) . . ?
C62 C59 C60 110.1(7) . . ?
C62 C59 C61 109.6(7) . . ?
O4A C59A C60A 112.7(11) . . ?
O4A C59A C61A 111.8(11) . . ?
O4A C59A C62A 108.8(10) . . ?
C60A C59A C61A 107.3(10) . . ?
C62A C59A C60A 106.8(11) . . ?
C62A C59A C61A 109.2(10) . . ?
F28 C60 F29 107.3(8) . . ?
F28 C60 C59 110.5(7) . . ?
F29 C60 C59 107.3(7) . . ?
F30 C60 F28 107.2(7) . . ?
F30 C60 F29 110.9(9) . . ?
F30 C60 C59 113.5(7) . . ?
F28A C60A C59A 109.7(13) . . ?
F29A C60A F28A 112.1(15) . . ?
F29A C60A C59A 107.4(12) . . ?
F30A C60A F28A 103.8(13) . . ?
F30A C60A F29A 111.5(13) . . ?
F30A C60A C59A 112.5(13) . . ?
F31 C61 F32 114.8(10) . . ?
F31 C61 C59 110.4(8) . . ?
F32 C61 C59 107.1(7) . . ?
F33 C61 F31 105.8(9) . . ?
F33 C61 F32 105.8(9) . . ?
F33 C61 C59 113.0(8) . . ?
F31A C61A F32A 102.0(12) . . ?
F31A C61A C59A 120.8(13) . . ?
F32A C61A C59A 105.4(12) . . ?
F33A C61A F31A 107.7(13) . . ?
F33A C61A F32A 110.0(13) . . ?
F33A C61A C59A 110.3(11) . . ?
F34 C62 F35 106.5(8) . . ?
F34 C62 F36 108.1(9) . . ?
F34 C62 C59 113.2(7) . . ?
F35 C62 F36 108.7(9) . . ?
F35 C62 C59 111.7(8) . . ?
F36 C62 C59 108.5(8) . . ?
F34A C62A F35A 101.1(10) . . ?
F34A C62A C59A 114.0(11) . . ?
F35A C62A C59A 109.6(11) . . ?
F36A C62A F34A 114.7(12) . . ?
F36A C62A F35A 107.0(11) . . ?
F36A C62A C59A 109.7(11) . . ?
O5 Al2 O7 106.06(15) . . ?
O5 Al2 O8 113.60(16) . . ?
O6 Al2 O5 107.72(16) . . ?
O6 Al2 O7 114.40(17) . . ?
O6 Al2 O8 107.62(16) . . ?
O8 Al2 O7 107.61(15) . . ?
C63 O5 Al2 148.3(3) . . ?
C67 O6 Al2 150.6(3) . . ?
C71 O7 Al2 147.4(3) . . ?
C75 O8 Al2 147.4(3) . . ?
O5 C63 C64 108.0(4) . . ?
O5 C63 C65 109.6(4) . . ?
O5 C63 C66 112.6(4) . . ?
C65 C63 C64 109.1(4) . . ?
C66 C63 C64 109.0(4) . . ?
C66 C63 C65 108.4(4) . . ?
F37 C64 F38 107.3(4) . . ?
F37 C64 F39 107.7(4) . . ?
F37 C64 C63 113.0(4) . . ?
F38 C64 F39 106.5(4) . . ?
F38 C64 C63 111.1(4) . . ?
F39 C64 C63 111.0(4) . . ?
F40 C65 C63 112.5(4) . . ?
F41 C65 F40 107.5(4) . . ?
F41 C65 C63 110.9(4) . . ?
F42 C65 F40 107.9(4) . . ?
F42 C65 F41 107.2(4) . . ?
F42 C65 C63 110.6(4) . . ?
F43 C66 C63 110.5(4) . . ?
F44 C66 F43 107.0(4) . . ?
F44 C66 C63 113.4(4) . . ?
F45 C66 F43 106.8(4) . . ?
F45 C66 F44 107.1(4) . . ?
F45 C66 C63 111.7(4) . . ?
O6 C67 C68 110.2(4) . . ?
O6 C67 C68A 106.9(5) . . ?
O6 C67 C69 109.4(4) . . ?
O6 C67 C69A 105.9(5) . . ?
O6 C67 C70 112.3(4) . . ?
O6 C67 C70A 110.5(5) . . ?
C68 C67 C69 107.0(5) . . ?
C69A C67 C68A 107.4(6) . . ?
C70 C67 C68 110.1(5) . . ?
C70 C67 C69 107.6(5) . . ?
C70A C67 C68A 109.9(6) . . ?
C70A C67 C69A 115.9(6) . . ?
F46 C68 F48 109.8(9) . . ?
F46 C68 C67 107.4(7) . . ?
F47 C68 F46 108.1(9) . . ?
F47 C68 F48 110.0(8) . . ?
F47 C68 C67 112.9(7) . . ?
F48 C68 C67 108.6(6) . . ?
F46A C68A F47A 105.1(10) . . ?
F46A C68A F48A 112.4(13) . . ?
F46A C68A C67 113.4(9) . . ?
F47A C68A C67 111.4(9) . . ?
F48A C68A F47A 105.0(14) . . ?
F48A C68A C67 109.1(13) . . ?
F49 C69 F51 111.2(9) . . ?
F49 C69 C67 110.0(6) . . ?
F50 C69 F49 108.4(7) . . ?
F50 C69 F51 106.5(9) . . ?
F50 C69 C67 113.3(7) . . ?
F51 C69 C67 107.3(8) . . ?
F49A C69A F50A 106.6(14) . . ?
F49A C69A C67 116.1(11) . . ?
F50A C69A C67 110.5(11) . . ?
F51A C69A F49A 107.8(11) . . ?
F51A C69A F50A 106.2(12) . . ?
F51A C69A C67 109.3(9) . . ?
F52 C70 F54 113.8(10) . . ?
F52 C70 C67 108.5(8) . . ?
F53 C70 F52 108.0(10) . . ?
F53 C70 F54 106.9(8) . . ?
F53 C70 C67 111.5(6) . . ?
F54 C70 C67 108.1(7) . . ?
F52A C70A F54A 118.1(15) . . ?
F52A C70A C67 108.1(13) . . ?
F53A C70A F52A 105.2(15) . . ?
F53A C70A F54A 107.2(14) . . ?
F53A C70A C67 108.3(9) . . ?
F54A C70A C67 109.5(11) . . ?
O7 C71 C72 111.2(4) . . ?
O7 C71 C73 108.2(3) . . ?
O7 C71 C74 110.7(4) . . ?
C72 C71 C73 108.4(4) . . ?
C74 C71 C72 109.3(4) . . ?
C74 C71 C73 109.0(4) . . ?
F55 C72 F57 107.4(4) . . ?
F55 C72 C71 110.7(4) . . ?
F56 C72 F55 107.5(4) . . ?
F56 C72 F57 107.9(4) . . ?
F56 C72 C71 110.6(4) . . ?
F57 C72 C71 112.6(4) . . ?
F58 C73 F59 107.8(4) . . ?
F58 C73 F60 107.9(4) . . ?
F58 C73 C71 111.3(4) . . ?
F59 C73 C71 112.1(4) . . ?
F60 C73 F59 107.1(4) . . ?
F60 C73 C71 110.5(4) . . ?
F61 C74 F63 106.8(4) . . ?
F61 C74 C71 111.0(4) . . ?
F62 C74 F61 107.2(4) . . ?
F62 C74 F63 107.6(4) . . ?
F62 C74 C71 110.7(4) . . ?
F63 C74 C71 113.3(4) . . ?
O8 C75 C76 109.7(4) . . ?
O8 C75 C77 112.1(4) . . ?
O8 C75 C78 107.2(3) . . ?
C76 C75 C77 109.0(4) . . ?
C78 C75 C76 109.5(4) . . ?
C78 C75 C77 109.2(4) . . ?
F64 C76 C75 110.8(4) . . ?
F65 C76 F64 107.1(4) . . ?
F65 C76 C75 112.3(4) . . ?
F66 C76 F64 107.1(4) . . ?
F66 C76 F65 108.6(4) . . ?
F66 C76 C75 110.9(4) . . ?
F67 C77 F68 107.3(4) . . ?
F67 C77 F69 107.8(4) . . ?
F67 C77 C75 110.7(4) . . ?
F68 C77 F69 107.5(4) . . ?
F68 C77 C75 110.3(4) . . ?
F69 C77 C75 113.0(4) . . ?
F70 C78 F71 107.5(4) . . ?
F70 C78 F72 107.0(4) . . ?
F70 C78 C75 111.5(4) . . ?
F71 C78 F72 106.8(4) . . ?
F71 C78 C75 112.9(4) . . ?
F72 C78 C75 110.9(4) . . ?
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
Cl1 C79 1.780(9) . ?
Cl2 C79 1.730(8) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
Cl3 C80 1.777(19) . ?
Cl3A C80A 1.673(17) . ?
Cl4 C80 1.791(19) . ?
Cl4A C80A 1.825(18) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80A H80C 0.9900 . ?
C80A H80D 0.9900 . ?
P3 C31 1.900(5) . ?
P3 C35 1.889(5) . ?
P3 B2 1.827(5) . ?
P4 C39 1.894(5) . ?
P4 C43 1.918(5) . ?
P4 B2 1.946(5) . ?
N3 C24 1.356(6) . ?
N3 C25 1.397(5) . ?
N3 C27 1.447(6) . ?
N4 C24 1.344(6) . ?
N4 C26 1.388(6) . ?
N4 C30 1.452(6) . ?
C24 B2 1.585(6) . ?
C25 C26 1.350(6) . ?
C25 C28 1.485(6) . ?
C26 C29 1.483(6) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.529(7) . ?
C31 C33 1.529(8) . ?
C31 C34 1.529(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.537(7) . ?
C35 C37 1.518(8) . ?
C35 C38 1.539(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.540(7) . ?
C39 C41 1.543(8) . ?
C39 C42 1.523(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.547(7) . ?
C43 C45 1.529(7) . ?
C43 C46 1.535(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
P1 C8 1.886(5) . ?
P1 C12 1.887(5) . ?
P1 B1 1.816(5) . ?
P2 C16 1.921(7) . ?
P2 C20 1.902(6) . ?
P2 B1 1.931(6) . ?
N1 C1 1.354(6) . ?
N1 C2 1.389(6) . ?
N1 C4 1.463(6) . ?
N2 C1 1.351(6) . ?
N2 C3 1.394(6) . ?
N2 C7 1.438(6) . ?
C1 B1 1.583(7) . ?
C2 C3 1.347(7) . ?
C2 C5 1.484(7) . ?
C3 C6 1.494(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
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 C9 1.533(7) . ?
C8 C10 1.543(7) . ?
C8 C11 1.531(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.549(7) . ?
C12 C14 1.536(6) . ?
C12 C15 1.522(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.550(12) . ?
C16 C18 1.535(10) . ?
C16 C19 1.549(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.536(8) . ?
C20 C22 1.531(8) . ?
C20 C23 1.524(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
Al1 O1 1.713(4) . ?
Al1 O2 1.722(6) . ?
Al1 O2A 1.701(10) . ?
Al1 O3 1.727(5) . ?
Al1 O3A 1.747(11) . ?
Al1 O4 1.693(5) . ?
Al1 O4A 1.788(10) . ?
F1 C48 1.331(8) . ?
F1A C48A 1.308(12) . ?
F2 C48 1.353(9) . ?
F2A C48A 1.332(12) . ?
F3 C48 1.338(8) . ?
F3A C48A 1.339(13) . ?
F4 C49 1.351(8) . ?
F4A C49A 1.329(12) . ?
F5 C49 1.315(9) . ?
F5A C49A 1.337(12) . ?
F6 C49 1.360(11) . ?
F6A C49A 1.350(12) . ?
F7 C50 1.343(9) . ?
F7A C50A 1.352(14) . ?
F8 C50 1.324(10) . ?
F8A C50A 1.332(13) . ?
F9 C50 1.322(8) . ?
F9A C50A 1.344(12) . ?
F10 C52 1.316(10) . ?
F10A C52A 1.336(13) . ?
F11 C52 1.343(10) . ?
F11A C52A 1.321(13) . ?
F12 C52 1.324(9) . ?
F12A C52A 1.330(12) . ?
F13 C53 1.362(8) . ?
F13A C53A 1.318(12) . ?
F14 C53 1.340(8) . ?
F14A C53A 1.358(13) . ?
F15 C53 1.328(8) . ?
F15A C53A 1.373(12) . ?
F16 C54 1.356(9) . ?
F16A C54A 1.308(13) . ?
F17 C54 1.342(10) . ?
F17A C54A 1.323(14) . ?
F18 C54 1.324(11) . ?
F18A C54A 1.340(13) . ?
F19 C56 1.313(9) . ?
F19A C56A 1.344(14) . ?
F20 C56 1.385(10) . ?
F20A C56A 1.320(13) . ?
F21 C56 1.316(9) . ?
F21A C56A 1.318(13) . ?
F22 C57 1.369(9) . ?
F22A C57A 1.313(12) . ?
F23 C57 1.364(10) . ?
F23A C57A 1.308(13) . ?
F24 C57 1.314(9) . ?
F24A C57A 1.328(13) . ?
F25 C58 1.347(9) . ?
F25A C58A 1.318(12) . ?
F26 C58 1.367(11) . ?
F26A C58A 1.312(13) . ?
F27 C58 1.322(10) . ?
F27A C58A 1.359(13) . ?
F28 C60 1.381(8) . ?
F28A C60A 1.393(14) . ?
F29 C60 1.413(10) . ?
F29A C60A 1.379(14) . ?
F30 C60 1.286(9) . ?
F30A C60A 1.305(14) . ?
F31 C61 1.324(8) . ?
F31A C61A 1.317(12) . ?
F32 C61 1.412(11) . ?
F32A C61A 1.397(14) . ?
F33 C61 1.298(9) . ?
F33A C61A 1.305(13) . ?
F34 C62 1.339(9) . ?
F34A C62A 1.373(12) . ?
F35 C62 1.356(9) . ?
F35A C62A 1.382(13) . ?
F36 C62 1.394(10) . ?
F36A C62A 1.365(13) . ?
O1 C47 1.333(5) . ?
O2 C51 1.344(8) . ?
O2A C51 1.374(11) . ?
O3 C55 1.316(9) . ?
O3A C55A 1.41(2) . ?
O4 C59 1.356(7) . ?
O4A C59A 1.382(14) . ?
C47 C48 1.560(9) . ?
C47 C48A 1.603(12) . ?
C47 C49 1.518(9) . ?
C47 C49A 1.536(14) . ?
C47 C50 1.602(9) . ?
C47 C50A 1.511(13) . ?
C51 C52 1.569(12) . ?
C51 C52A 1.571(11) . ?
C51 C53 1.555(9) . ?
C51 C53A 1.541(11) . ?
C51 C54 1.542(10) . ?
C51 C54A 1.522(12) . ?
C55 C56 1.487(10) . ?
C55 C57 1.547(10) . ?
C55 C58 1.554(12) . ?
C55A C56A 1.513(14) . ?
C55A C57A 1.532(13) . ?
C55A C58A 1.530(14) . ?
C59 C60 1.512(10) . ?
C59 C61 1.542(10) . ?
C59 C62 1.502(10) . ?
C59A C60A 1.529(14) . ?
C59A C61A 1.536(13) . ?
C59A C62A 1.515(13) . ?
Al2 O5 1.723(3) . ?
Al2 O6 1.719(3) . ?
Al2 O7 1.732(3) . ?
Al2 O8 1.731(3) . ?
F37 C64 1.332(6) . ?
F38 C64 1.332(6) . ?
F39 C64 1.332(6) . ?
F40 C65 1.335(5) . ?
F41 C65 1.334(6) . ?
F42 C65 1.332(6) . ?
F43 C66 1.338(6) . ?
F44 C66 1.337(5) . ?
F45 C66 1.333(6) . ?
F46 C68 1.326(11) . ?
F46A C68A 1.316(12) . ?
F47 C68 1.324(9) . ?
F47A C68A 1.324(12) . ?
F48 C68 1.349(9) . ?
F48A C68A 1.317(13) . ?
F49 C69 1.345(9) . ?
F49A C69A 1.336(13) . ?
F50 C69 1.335(8) . ?
F50A C69A 1.348(13) . ?
F51 C69 1.349(11) . ?
F51A C69A 1.335(11) . ?
F52 C70 1.367(12) . ?
F52A C70A 1.384(14) . ?
F53 C70 1.351(9) . ?
F53A C70A 1.366(12) . ?
F54 C70 1.388(12) . ?
F54A C70A 1.384(13) . ?
F55 C72 1.326(6) . ?
F56 C72 1.324(6) . ?
F57 C72 1.337(5) . ?
F58 C73 1.326(6) . ?
F59 C73 1.345(5) . ?
F60 C73 1.329(5) . ?
F61 C74 1.340(6) . ?
F62 C74 1.327(6) . ?
F63 C74 1.344(6) . ?
F64 C76 1.344(6) . ?
F65 C76 1.333(6) . ?
F66 C76 1.325(6) . ?
F67 C77 1.326(6) . ?
F68 C77 1.328(6) . ?
F69 C77 1.332(5) . ?
F70 C78 1.325(6) . ?
F71 C78 1.339(5) . ?
F72 C78 1.340(6) . ?
O5 C63 1.346(5) . ?
O6 C67 1.354(5) . ?
O7 C71 1.352(5) . ?
O8 C75 1.359(5) . ?
C63 C64 1.560(6) . ?
C63 C65 1.549(7) . ?
C63 C66 1.544(6) . ?
C67 C68 1.541(8) . ?
C67 C68A 1.588(10) . ?
C67 C69 1.594(9) . ?
C67 C69A 1.550(10) . ?
C67 C70 1.537(9) . ?
C67 C70A 1.526(10) . ?
C71 C72 1.560(6) . ?
C71 C73 1.565(6) . ?
C71 C74 1.539(7) . ?
C75 C76 1.553(7) . ?
C75 C77 1.558(6) . ?
C75 C78 1.549(7) . ?
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
N3 C24 B2 P3 -78.2(5) . . . . ?
N3 C24 B2 P4 98.0(5) . . . . ?
N3 C25 C26 N4 0.5(5) . . . . ?
N3 C25 C26 C29 -179.3(5) . . . . ?
N4 C24 B2 P3 107.5(5) . . . . ?
N4 C24 B2 P4 -76.3(6) . . . . ?
C24 N3 C25 C26 -0.6(5) . . . . ?
C24 N3 C25 C28 178.8(4) . . . . ?
C24 N4 C26 C25 -0.2(5) . . . . ?
C24 N4 C26 C29 179.6(4) . . . . ?
C25 N3 C24 N4 0.5(5) . . . . ?
C25 N3 C24 B2 -175.0(4) . . . . ?
C26 N4 C24 N3 -0.2(5) . . . . ?
C26 N4 C24 B2 175.1(4) . . . . ?
C27 N3 C24 N4 -179.3(4) . . . . ?
C27 N3 C24 B2 5.2(7) . . . . ?
C27 N3 C25 C26 179.2(4) . . . . ?
C27 N3 C25 C28 -1.4(7) . . . . ?
C28 C25 C26 N4 -178.9(5) . . . . ?
C28 C25 C26 C29 1.4(9) . . . . ?
C30 N4 C24 N3 175.1(4) . . . . ?
C30 N4 C24 B2 -9.6(7) . . . . ?
C30 N4 C26 C25 -175.6(4) . . . . ?
C30 N4 C26 C29 4.2(7) . . . . ?
C31 P3 C35 C36 56.9(5) . . . . ?
C31 P3 C35 C37 -66.6(5) . . . . ?
C31 P3 C35 C38 173.0(4) . . . . ?
C31 P3 B2 P4 -38.0(4) . . . . ?
C31 P3 B2 C24 138.6(3) . . . . ?
C35 P3 B2 P4 171.6(3) . . . . ?
C35 P3 B2 C24 -11.8(5) . . . . ?
C43 P4 C39 C40 56.8(4) . . . . ?
C43 P4 C39 C41 170.4(3) . . . . ?
C43 P4 C39 C42 -69.0(4) . . . . ?
B2 P3 C35 C36 -152.7(4) . . . . ?
B2 P3 C35 C37 83.8(5) . . . . ?
B2 P3 C35 C38 -36.6(5) . . . . ?
B2 P4 C39 C40 177.0(4) . . . . ?
B2 P4 C39 C41 -69.3(4) . . . . ?
B2 P4 C39 C42 51.2(5) . . . . ?
N1 C1 B1 P1 -69.8(5) . . . . ?
N1 C1 B1 P2 100.3(5) . . . . ?
N1 C2 C3 N2 0.9(5) . . . . ?
N1 C2 C3 C6 -177.7(5) . . . . ?
N2 C1 B1 P1 113.2(5) . . . . ?
N2 C1 B1 P2 -76.8(6) . . . . ?
C1 N1 C2 C3 -0.5(5) . . . . ?
C1 N1 C2 C5 178.5(5) . . . . ?
C1 N2 C3 C2 -0.9(5) . . . . ?
C1 N2 C3 C6 177.8(5) . . . . ?
C2 N1 C1 N2 0.0(5) . . . . ?
C2 N1 C1 B1 -177.6(4) . . . . ?
C3 N2 C1 N1 0.6(5) . . . . ?
C3 N2 C1 B1 178.1(4) . . . . ?
C4 N1 C1 N2 -175.8(4) . . . . ?
C4 N1 C1 B1 6.6(7) . . . . ?
C4 N1 C2 C3 175.4(4) . . . . ?
C4 N1 C2 C5 -5.5(7) . . . . ?
C5 C2 C3 N2 -178.1(5) . . . . ?
C5 C2 C3 C6 3.4(10) . . . . ?
C7 N2 C1 N1 177.0(4) . . . . ?
C7 N2 C1 B1 -5.5(7) . . . . ?
C7 N2 C3 C2 -177.4(4) . . . . ?
C7 N2 C3 C6 1.3(7) . . . . ?
C8 P1 C12 C13 148.8(4) . . . . ?
C8 P1 C12 C14 34.1(4) . . . . ?
C8 P1 C12 C15 -87.9(4) . . . . ?
C8 P1 B1 P2 161.3(3) . . . . ?
C8 P1 B1 C1 -27.8(5) . . . . ?
C12 P1 C8 C9 169.6(4) . . . . ?
C12 P1 C8 C10 52.2(4) . . . . ?
C12 P1 C8 C11 -69.6(4) . . . . ?
C12 P1 B1 P2 -9.8(4) . . . . ?
C12 P1 B1 C1 161.1(3) . . . . ?
B1 P1 C8 C9 -2.3(5) . . . . ?
B1 P1 C8 C10 -119.6(4) . . . . ?
B1 P1 C8 C11 118.5(4) . . . . ?
B1 P1 C12 C13 -39.7(5) . . . . ?
B1 P1 C12 C14 -154.3(3) . . . . ?
B1 P1 C12 C15 83.7(4) . . . . ?
Al1 O1 C47 C48 57.8(9) . . . . ?
Al1 O1 C47 C48A 0.2(10) . . . . ?
Al1 O1 C47 C49 -66.6(9) . . . . ?
Al1 O1 C47 C49A -112.2(9) . . . . ?
Al1 O1 C47 C50 172.4(7) . . . . ?
Al1 O1 C47 C50A 126.6(8) . . . . ?
Al1 O2 C51 C52 -90.1(18) . . . . ?
Al1 O2 C51 C53 29.9(19) . . . . ?
Al1 O2 C51 C54 149.2(16) . . . . ?
Al1 O2A C51 C52A -171(2) . . . . ?
Al1 O2A C51 C53A -54(2) . . . . ?
Al1 O2A C51 C54A 69(2) . . . . ?
Al1 O3 C55 C56 22.2(15) . . . . ?
Al1 O3 C55 C57 -105.8(11) . . . . ?
Al1 O3 C55 C58 139.2(11) . . . . ?
Al1 O3A C55A C56A -90.1(16) . . . . ?
Al1 O3A C55A C57A 147.9(12) . . . . ?
Al1 O3A C55A C58A 29.5(19) . . . . ?
Al1 O4 C59 C60 179.7(10) . . . . ?
Al1 O4 C59 C61 60.5(14) . . . . ?
Al1 O4 C59 C62 -60.4(14) . . . . ?
Al1 O4A C59A C60A 49(2) . . . . ?
Al1 O4A C59A C61A -72(2) . . . . ?
Al1 O4A C59A C62A 167.5(14) . . . . ?
O1 Al1 O2 C51 166.0(16) . . . . ?
O1 Al1 O2A C51 -157(2) . . . . ?
O1 Al1 O3 C55 -80.1(12) . . . . ?
O1 Al1 O3A C55A 50.8(16) . . . . ?
O1 Al1 O4 C59 -33.4(12) . . . . ?
O1 Al1 O4A C59A 78.3(18) . . . . ?
O1 C47 C48 F1 -47.3(8) . . . . ?
O1 C47 C48 F2 72.0(7) . . . . ?
O1 C47 C48 F3 -165.2(6) . . . . ?
O1 C47 C48A F1A 50.8(11) . . . . ?
O1 C47 C48A F2A 172.9(9) . . . . ?
O1 C47 C48A F3A -69.2(14) . . . . ?
O1 C47 C49 F4 -163.8(6) . . . . ?
O1 C47 C49 F5 -43.6(8) . . . . ?
O1 C47 C49 F6 72.9(9) . . . . ?
O1 C47 C49A F4A 160.9(9) . . . . ?
O1 C47 C49A F5A -79.4(10) . . . . ?
O1 C47 C49A F6A 38.2(10) . . . . ?
O1 C47 C50 F7 79.5(6) . . . . ?
O1 C47 C50 F8 -43.9(9) . . . . ?
O1 C47 C50 F9 -162.0(6) . . . . ?
O1 C47 C50A F7A 41.1(17) . . . . ?
O1 C47 C50A F8A -89.3(11) . . . . ?
O1 C47 C50A F9A 159.9(9) . . . . ?
O2 Al1 O1 C47 12.5(9) . . . . ?
O2 Al1 O3 C55 165.7(11) . . . . ?
O2 Al1 O4 C59 93.1(12) . . . . ?
O2 C51 C52 F10 82.5(9) . . . . ?
O2 C51 C52 F11 -42.8(12) . . . . ?
O2 C51 C52 F12 -158.9(9) . . . . ?
O2 C51 C53 F13 -46.3(9) . . . . ?
O2 C51 C53 F14 -162.8(7) . . . . ?
O2 C51 C53 F15 76.6(8) . . . . ?
O2 C51 C54 F16 -166.5(10) . . . . ?
O2 C51 C54 F17 75.0(11) . . . . ?
O2 C51 C54 F18 -44.3(10) . . . . ?
O2A Al1 O1 C47 22.0(10) . . . . ?
O2A Al1 O3A C55A -89.3(16) . . . . ?
O2A Al1 O4A C59A -170.6(18) . . . . ?
O2A C51 C52A F10A 50.8(14) . . . . ?
O2A C51 C52A F11A -70.4(15) . . . . ?
O2A C51 C52A F12A 178.0(12) . . . . ?
O2A C51 C53A F13A -65.5(13) . . . . ?
O2A C51 C53A F14A 179.1(12) . . . . ?
O2A C51 C53A F15A 63.1(12) . . . . ?
O2A C51 C54A F16A 166.8(13) . . . . ?
O2A C51 C54A F17A 44.0(19) . . . . ?
O2A C51 C54A F18A -78.5(13) . . . . ?
O3 Al1 O1 C47 -96.4(8) . . . . ?
O3 Al1 O2 C51 -80.5(17) . . . . ?
O3 Al1 O4 C59 -152.3(11) . . . . ?
O3 C55 C56 F19 158.6(8) . . . . ?
O3 C55 C56 F20 -83.9(9) . . . . ?
O3 C55 C56 F21 33.4(11) . . . . ?
O3 C55 C57 F22 161.3(9) . . . . ?
O3 C55 C57 F23 -73.0(10) . . . . ?
O3 C55 C57 F24 54.1(10) . . . . ?
O3 C55 C58 F25 167.5(8) . . . . ?
O3 C55 C58 F26 -71.0(10) . . . . ?
O3 C55 C58 F27 41.2(11) . . . . ?
O3A Al1 O1 C47 -123.0(9) . . . . ?
O3A Al1 O2A C51 -14(3) . . . . ?
O3A Al1 O4A C59A -46.1(18) . . . . ?
O3A C55A C56A F19A -165.2(13) . . . . ?
O3A C55A C56A F20A -42.7(16) . . . . ?
O3A C55A C56A F21A 79.2(15) . . . . ?
O3A C55A C57A F22A -170.4(12) . . . . ?
O3A C55A C57A F23A -40.3(15) . . . . ?
O3A C55A C57A F24A 69.6(16) . . . . ?
O3A C55A C58A F25A -177.5(11) . . . . ?
O3A C55A C58A F26A -49.0(16) . . . . ?
O3A C55A C58A F27A 68.3(15) . . . . ?
O4 Al1 O1 C47 143.8(8) . . . . ?
O4 Al1 O2 C51 38.5(19) . . . . ?
O4 Al1 O3 C55 40.8(12) . . . . ?
O4 C59 C60 F28 162.1(7) . . . . ?
O4 C59 C60 F29 -81.2(8) . . . . ?
O4 C59 C60 F30 41.6(10) . . . . ?
O4 C59 C61 F31 153.9(10) . . . . ?
O4 C59 C61 F32 -80.5(8) . . . . ?
O4 C59 C61 F33 35.7(11) . . . . ?
O4 C59 C62 F34 162.1(8) . . . . ?
O4 C59 C62 F35 41.9(10) . . . . ?
O4 C59 C62 F36 -77.9(9) . . . . ?
O4A Al1 O1 C47 123.1(8) . . . . ?
O4A Al1 O2A C51 95(2) . . . . ?
O4A Al1 O3A C55A 166.1(14) . . . . ?
O4A C59A C60A F28A 155.7(13) . . . . ?
O4A C59A C60A F29A -82.2(15) . . . . ?
O4A C59A C60A F30A 40.8(16) . . . . ?
O4A C59A C61A F31A 172.8(13) . . . . ?
O4A C59A C61A F32A -72.6(14) . . . . ?
O4A C59A C61A F33A 46.1(15) . . . . ?
O4A C59A C62A F34A 156.8(12) . . . . ?
O4A C59A C62A F35A 44.3(14) . . . . ?
O4A C59A C62A F36A -73.0(14) . . . . ?
C48 C47 C49 F4 72.7(8) . . . . ?
C48 C47 C49 F5 -167.2(6) . . . . ?
C48 C47 C49 F6 -50.6(9) . . . . ?
C48 C47 C50 F7 -164.7(6) . . . . ?
C48 C47 C50 F8 71.9(9) . . . . ?
C48 C47 C50 F9 -46.1(7) . . . . ?
C48A C47 C49A F4A 44.8(11) . . . . ?
C48A C47 C49A F5A 164.5(9) . . . . ?
C48A C47 C49A F6A -77.9(10) . . . . ?
C48A C47 C50A F7A 167.4(16) . . . . ?
C48A C47 C50A F8A 37.0(12) . . . . ?
C48A C47 C50A F9A -73.8(12) . . . . ?
C49 C47 C48 F1 81.3(8) . . . . ?
C49 C47 C48 F2 -159.4(7) . . . . ?
C49 C47 C48 F3 -36.6(8) . . . . ?
C49 C47 C50 F7 -47.6(7) . . . . ?
C49 C47 C50 F8 -170.9(9) . . . . ?
C49 C47 C50 F9 71.0(7) . . . . ?
C49A C47 C48A F1A 158.5(11) . . . . ?
C49A C47 C48A F2A -79.5(11) . . . . ?
C49A C47 C48A F3A 38.5(15) . . . . ?
C49A C47 C50A F7A -71.2(18) . . . . ?
C49A C47 C50A F8A 158.4(10) . . . . ?
C49A C47 C50A F9A 47.6(13) . . . . ?
C50 C47 C48 F1 -163.4(6) . . . . ?
C50 C47 C48 F2 -44.1(7) . . . . ?
C50 C47 C48 F3 78.7(7) . . . . ?
C50 C47 C49 F4 -42.1(8) . . . . ?
C50 C47 C49 F5 78.1(7) . . . . ?
C50 C47 C49 F6 -165.4(8) . . . . ?
C50A C47 C48A F1A -75.9(12) . . . . ?
C50A C47 C48A F2A 46.2(12) . . . . ?
C50A C47 C48A F3A 164.2(14) . . . . ?
C50A C47 C49A F4A -79.3(11) . . . . ?
C50A C47 C49A F5A 40.3(12) . . . . ?
C50A C47 C49A F6A 157.9(9) . . . . ?
C52 C51 C53 F13 74.7(8) . . . . ?
C52 C51 C53 F14 -41.8(8) . . . . ?
C52 C51 C53 F15 -162.5(7) . . . . ?
C52 C51 C54 F16 74.1(11) . . . . ?
C52 C51 C54 F17 -44.4(10) . . . . ?
C52 C51 C54 F18 -163.7(8) . . . . ?
C52A C51 C53A F13A 49.5(12) . . . . ?
C52A C51 C53A F14A -65.9(12) . . . . ?
C52A C51 C53A F15A 178.2(10) . . . . ?
C52A C51 C54A F16A 49.8(15) . . . . ?
C52A C51 C54A F17A -73.0(19) . . . . ?
C52A C51 C54A F18A 164.5(11) . . . . ?
C53 C51 C52 F10 -39.7(8) . . . . ?
C53 C51 C52 F11 -165.0(10) . . . . ?
C53 C51 C52 F12 78.9(10) . . . . ?
C53 C51 C54 F16 -45.8(11) . . . . ?
C53 C51 C54 F17 -164.3(9) . . . . ?
C53 C51 C54 F18 76.4(8) . . . . ?
C53A C51 C52A F10A -67.2(14) . . . . ?
C53A C51 C52A F11A 171.7(13) . . . . ?
C53A C51 C52A F12A 60.0(13) . . . . ?
C53A C51 C54A F16A -70.6(14) . . . . ?
C53A C51 C54A F17A 166.6(17) . . . . ?
C53A C51 C54A F18A 44.1(14) . . . . ?
C54 C51 C52 F10 -160.6(7) . . . . ?
C54 C51 C52 F11 74.1(11) . . . . ?
C54 C51 C52 F12 -42.0(11) . . . . ?
C54 C51 C53 F13 -163.1(7) . . . . ?
C54 C51 C53 F14 80.4(8) . . . . ?
C54 C51 C53 F15 -40.3(9) . . . . ?
C54A C51 C52A F10A 171.7(12) . . . . ?
C54A C51 C52A F11A 50.5(15) . . . . ?
C54A C51 C52A F12A -61.2(14) . . . . ?
C54A C51 C53A F13A 170.8(11) . . . . ?
C54A C51 C53A F14A 55.4(13) . . . . ?
C54A C51 C53A F15A -60.5(13) . . . . ?
C56 C55 C57 F22 32.3(11) . . . . ?
C56 C55 C57 F23 158.1(9) . . . . ?
C56 C55 C57 F24 -74.8(10) . . . . ?
C56 C55 C58 F25 -70.0(10) . . . . ?
C56 C55 C58 F26 51.4(10) . . . . ?
C56 C55 C58 F27 163.6(9) . . . . ?
C56A C55A C57A F22A 64.6(15) . . . . ?
C56A C55A C57A F23A -165.2(13) . . . . ?
C56A C55A C57A F24A -55.4(18) . . . . ?
C56A C55A C58A F25A -51.7(14) . . . . ?
C56A C55A C58A F26A 76.7(16) . . . . ?
C56A C55A C58A F27A -166.0(13) . . . . ?
C57 C55 C56 F19 -73.9(11) . . . . ?
C57 C55 C56 F20 43.5(10) . . . . ?
C57 C55 C56 F21 160.8(9) . . . . ?
C57 C55 C58 F25 48.6(11) . . . . ?
C57 C55 C58 F26 170.0(9) . . . . ?
C57 C55 C58 F27 -77.8(10) . . . . ?
C57A C55A C56A F19A -46.2(15) . . . . ?
C57A C55A C56A F20A 76.2(15) . . . . ?
C57A C55A C56A F21A -161.8(12) . . . . ?
C57A C55A C58A F25A 66.4(14) . . . . ?
C57A C55A C58A F26A -165.1(14) . . . . ?
C57A C55A C58A F27A -47.8(16) . . . . ?
C58 C55 C56 F19 39.6(11) . . . . ?
C58 C55 C56 F20 157.1(8) . . . . ?
C58 C55 C56 F21 -85.6(10) . . . . ?
C58 C55 C57 F22 -81.4(10) . . . . ?
C58 C55 C57 F23 44.4(10) . . . . ?
C58 C55 C57 F24 171.4(9) . . . . ?
C58A C55A C56A F19A 70.7(14) . . . . ?
C58A C55A C56A F20A -166.8(13) . . . . ?
C58A C55A C56A F21A -44.9(16) . . . . ?
C58A C55A C57A F22A -49.5(16) . . . . ?
C58A C55A C57A F23A 80.7(15) . . . . ?
C58A C55A C57A F24A -169.5(15) . . . . ?
C60 C59 C61 F31 35.7(11) . . . . ?
C60 C59 C61 F32 161.3(7) . . . . ?
C60 C59 C61 F33 -82.5(9) . . . . ?
C60 C59 C62 F34 -79.5(10) . . . . ?
C60 C59 C62 F35 160.3(8) . . . . ?
C60 C59 C62 F36 40.5(9) . . . . ?
C60A C59A C61A F31A 48.8(17) . . . . ?
C60A C59A C61A F32A 163.4(12) . . . . ?
C60A C59A C61A F33A -78.0(14) . . . . ?
C60A C59A C62A F34A -81.4(14) . . . . ?
C60A C59A C62A F35A 166.1(11) . . . . ?
C60A C59A C62A F36A 48.9(14) . . . . ?
C61 C59 C60 F28 -78.1(9) . . . . ?
C61 C59 C60 F29 38.6(9) . . . . ?
C61 C59 C60 F30 161.4(8) . . . . ?
C61 C59 C62 F34 40.8(11) . . . . ?
C61 C59 C62 F35 -79.4(9) . . . . ?
C61 C59 C62 F36 160.8(7) . . . . ?
C61A C59A C60A F28A -80.7(14) . . . . ?
C61A C59A C60A F29A 41.3(15) . . . . ?
C61A C59A C60A F30A 164.4(13) . . . . ?
C61A C59A C62A F34A 34.5(15) . . . . ?
C61A C59A C62A F35A -78.0(13) . . . . ?
C61A C59A C62A F36A 164.7(12) . . . . ?
C62 C59 C60 F28 42.4(9) . . . . ?
C62 C59 C60 F29 159.1(7) . . . . ?
C62 C59 C60 F30 -78.1(10) . . . . ?
C62 C59 C61 F31 -85.1(11) . . . . ?
C62 C59 C61 F32 40.5(9) . . . . ?
C62 C59 C61 F33 156.6(9) . . . . ?
C62A C59A C60A F28A 36.3(15) . . . . ?
C62A C59A C60A F29A 158.4(12) . . . . ?
C62A C59A C60A F30A -78.6(15) . . . . ?
C62A C59A C61A F31A -66.8(16) . . . . ?
C62A C59A C61A F32A 47.9(15) . . . . ?
C62A C59A C61A F33A 166.5(13) . . . . ?
Al2 O5 C63 C64 138.1(5) . . . . ?
Al2 O5 C63 C65 -103.2(6) . . . . ?
Al2 O5 C63 C66 17.7(8) . . . . ?
Al2 O6 C67 C68 163.4(5) . . . . ?
Al2 O6 C67 C68A 88.7(7) . . . . ?
Al2 O6 C67 C69 -79.2(7) . . . . ?
Al2 O6 C67 C69A -157.0(6) . . . . ?
Al2 O6 C67 C70 40.2(8) . . . . ?
Al2 O6 C67 C70A -30.8(9) . . . . ?
Al2 O7 C71 C72 51.4(7) . . . . ?
Al2 O7 C71 C73 170.4(4) . . . . ?
Al2 O7 C71 C74 -70.2(6) . . . . ?
Al2 O8 C75 C76 -99.7(6) . . . . ?
Al2 O8 C75 C77 21.6(7) . . . . ?
Al2 O8 C75 C78 141.5(5) . . . . ?
O5 Al2 O6 C67 -33.8(6) . . . . ?
O5 Al2 O7 C71 -163.7(5) . . . . ?
O5 Al2 O8 C75 -77.5(6) . . . . ?
O5 C63 C64 F37 162.6(4) . . . . ?
O5 C63 C64 F38 42.0(5) . . . . ?
O5 C63 C64 F39 -76.4(5) . . . . ?
O5 C63 C65 F40 164.9(4) . . . . ?
O5 C63 C65 F41 -74.7(5) . . . . ?
O5 C63 C65 F42 44.1(5) . . . . ?
O5 C63 C66 F43 40.1(5) . . . . ?
O5 C63 C66 F44 160.3(4) . . . . ?
O5 C63 C66 F45 -78.6(5) . . . . ?
O6 Al2 O5 C63 160.1(5) . . . . ?
O6 Al2 O7 C71 77.7(6) . . . . ?
O6 Al2 O8 C75 41.7(6) . . . . ?
O6 C67 C68 F46 40.2(9) . . . . ?
O6 C67 C68 F47 159.2(7) . . . . ?
O6 C67 C68 F48 -78.5(7) . . . . ?
O6 C67 C68A F46A 75.9(10) . . . . ?
O6 C67 C68A F47A -165.8(8) . . . . ?
O6 C67 C68A F48A -50.2(13) . . . . ?
O6 C67 C69 F49 -74.3(6) . . . . ?
O6 C67 C69 F50 164.1(6) . . . . ?
O6 C67 C69 F51 46.8(9) . . . . ?
O6 C67 C69A F49A -42.8(12) . . . . ?
O6 C67 C69A F50A -164.2(11) . . . . ?
O6 C67 C69A F51A 79.4(9) . . . . ?
O6 C67 C70 F52 -77.3(9) . . . . ?
O6 C67 C70 F53 163.8(7) . . . . ?
O6 C67 C70 F54 46.6(8) . . . . ?
O6 C67 C70A F52A -50.2(14) . . . . ?
O6 C67 C70A F53A -163.7(8) . . . . ?
O6 C67 C70A F54A 79.6(14) . . . . ?
O7 Al2 O5 C63 37.2(6) . . . . ?
O7 Al2 O6 C67 83.8(6) . . . . ?
O7 Al2 O8 C75 165.5(5) . . . . ?
O7 C71 C72 F55 40.8(5) . . . . ?
O7 C71 C72 F56 -78.2(5) . . . . ?
O7 C71 C72 F57 161.1(4) . . . . ?
O7 C71 C73 F58 -76.9(5) . . . . ?
O7 C71 C73 F59 162.3(4) . . . . ?
O7 C71 C73 F60 43.0(5) . . . . ?
O7 C71 C74 F61 -74.7(5) . . . . ?
O7 C71 C74 F62 44.2(5) . . . . ?
O7 C71 C74 F63 165.2(4) . . . . ?
O8 Al2 O5 C63 -80.8(6) . . . . ?
O8 Al2 O6 C67 -156.7(6) . . . . ?
O8 Al2 O7 C71 -41.8(6) . . . . ?
O8 C75 C76 F64 -73.3(5) . . . . ?
O8 C75 C76 F65 167.0(4) . . . . ?
O8 C75 C76 F66 45.4(5) . . . . ?
O8 C75 C77 F67 -78.4(5) . . . . ?
O8 C75 C77 F68 40.2(5) . . . . ?
O8 C75 C77 F69 160.6(4) . . . . ?
O8 C75 C78 F70 45.0(5) . . . . ?
O8 C75 C78 F71 166.1(4) . . . . ?
O8 C75 C78 F72 -74.2(5) . . . . ?
C64 C63 C65 F40 -77.1(5) . . . . ?
C64 C63 C65 F41 43.3(5) . . . . ?
C64 C63 C65 F42 162.2(4) . . . . ?
C64 C63 C66 F43 -79.7(5) . . . . ?
C64 C63 C66 F44 40.5(5) . . . . ?
C64 C63 C66 F45 161.6(4) . . . . ?
C65 C63 C64 F37 43.5(6) . . . . ?
C65 C63 C64 F38 -77.1(5) . . . . ?
C65 C63 C64 F39 164.6(4) . . . . ?
C65 C63 C66 F43 161.6(4) . . . . ?
C65 C63 C66 F44 -78.2(5) . . . . ?
C65 C63 C66 F45 42.9(5) . . . . ?
C66 C63 C64 F37 -74.7(5) . . . . ?
C66 C63 C64 F38 164.6(4) . . . . ?
C66 C63 C64 F39 46.3(5) . . . . ?
C66 C63 C65 F40 41.6(5) . . . . ?
C66 C63 C65 F41 162.0(4) . . . . ?
C66 C63 C65 F42 -79.2(5) . . . . ?
C68 C67 C69 F49 45.1(7) . . . . ?
C68 C67 C69 F50 -76.5(8) . . . . ?
C68 C67 C69 F51 166.2(8) . . . . ?
C68 C67 C70 F52 159.4(8) . . . . ?
C68 C67 C70 F53 40.6(9) . . . . ?
C68 C67 C70 F54 -76.6(8) . . . . ?
C68A C67 C69A F49A 71.1(12) . . . . ?
C68A C67 C69A F50A -50.3(12) . . . . ?
C68A C67 C69A F51A -166.8(9) . . . . ?
C68A C67 C70A F52A -167.9(13) . . . . ?
C68A C67 C70A F53A 78.6(10) . . . . ?
C68A C67 C70A F54A -38.0(15) . . . . ?
C69 C67 C68 F46 -78.7(9) . . . . ?
C69 C67 C68 F47 40.4(9) . . . . ?
C69 C67 C68 F48 162.6(6) . . . . ?
C69 C67 C70 F52 43.1(9) . . . . ?
C69 C67 C70 F53 -75.7(9) . . . . ?
C69 C67 C70 F54 167.1(7) . . . . ?
C69A C67 C68A F46A -37.3(11) . . . . ?
C69A C67 C68A F47A 81.0(10) . . . . ?
C69A C67 C68A F48A -163.4(13) . . . . ?
C69A C67 C70A F52A 70.2(14) . . . . ?
C69A C67 C70A F53A -43.3(11) . . . . ?
C69A C67 C70A F54A -160.0(13) . . . . ?
C70 C67 C68 F46 164.6(8) . . . . ?
C70 C67 C68 F47 -76.3(9) . . . . ?
C70 C67 C68 F48 45.9(8) . . . . ?
C70 C67 C69 F49 163.4(6) . . . . ?
C70 C67 C69 F50 41.8(8) . . . . ?
C70 C67 C69 F51 -75.5(9) . . . . ?
C70A C67 C68A F46A -164.2(9) . . . . ?
C70A C67 C68A F47A -45.9(11) . . . . ?
C70A C67 C68A F48A 69.7(14) . . . . ?
C70A C67 C69A F49A -165.7(11) . . . . ?
C70A C67 C69A F50A 72.9(13) . . . . ?
C70A C67 C69A F51A -43.5(11) . . . . ?
C72 C71 C73 F58 43.8(5) . . . . ?
C72 C71 C73 F59 -77.0(5) . . . . ?
C72 C71 C73 F60 163.6(4) . . . . ?
C72 C71 C74 F61 162.5(4) . . . . ?
C72 C71 C74 F62 -78.6(5) . . . . ?
C72 C71 C74 F63 42.4(5) . . . . ?
C73 C71 C72 F55 -78.0(4) . . . . ?
C73 C71 C72 F56 163.1(4) . . . . ?
C73 C71 C72 F57 42.3(5) . . . . ?
C73 C71 C74 F61 44.2(5) . . . . ?
C73 C71 C74 F62 163.1(4) . . . . ?
C73 C71 C74 F63 -75.9(5) . . . . ?
C74 C71 C72 F55 163.3(4) . . . . ?
C74 C71 C72 F56 44.3(5) . . . . ?
C74 C71 C72 F57 -76.4(5) . . . . ?
C74 C71 C73 F58 162.7(4) . . . . ?
C74 C71 C73 F59 41.9(5) . . . . ?
C74 C71 C73 F60 -77.5(5) . . . . ?
C76 C75 C77 F67 43.3(5) . . . . ?
C76 C75 C77 F68 161.9(4) . . . . ?
C76 C75 C77 F69 -77.7(5) . . . . ?
C76 C75 C78 F70 -74.0(5) . . . . ?
C76 C75 C78 F71 47.0(5) . . . . ?
C76 C75 C78 F72 166.8(4) . . . . ?
C77 C75 C76 F64 163.6(4) . . . . ?
C77 C75 C76 F65 43.9(5) . . . . ?
C77 C75 C76 F66 -77.7(5) . . . . ?
C77 C75 C78 F70 166.6(4) . . . . ?
C77 C75 C78 F71 -72.3(5) . . . . ?
C77 C75 C78 F72 47.5(5) . . . . ?
C78 C75 C76 F64 44.1(5) . . . . ?
C78 C75 C76 F65 -75.5(5) . . . . ?
C78 C75 C76 F66 162.8(4) . . . . ?
C78 C75 C77 F67 162.9(4) . . . . ?
C78 C75 C77 F68 -78.5(5) . . . . ?
C78 C75 C77 F69 41.9(5) . . . . ?
