#------------------------------------------------------------------------------
#$Date: 2025-11-25 11:58:42 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303357 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576271.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_1576271
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_absolute_configuration ad
_chemical_formula_moiety         'C16 Al F36 O4 -, C27 H56 B N2 P2 +'
_chemical_formula_sum            'C43 H56 Al B F36 N2 O4 P2'
_chemical_formula_weight         1448.62
_space_group_crystal_system      trigonal
_space_group_IT_number           144
_space_group_name_Hall           'P 31'
_space_group_name_H-M_alt        'P 31'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   15.9121(13)
_cell_length_b                   15.9121(13)
_cell_length_c                   20.735(2)
_cell_measurement_reflns_used    9551
_cell_measurement_temperature    120
_cell_measurement_theta_max      61.76
_cell_measurement_theta_min      3.97
_cell_volume                     4546.6(7)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27531
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        65.997
_diffrn_reflns_theta_max         65.997
_diffrn_reflns_theta_min         3.207
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_exptl_absorpt_coefficient_mu    2.205
_exptl_absorpt_correction_T_max  0.9456
_exptl_absorpt_correction_T_min  0.7461
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
'STOE X-Red32, absorption correction by Gaussian integration, analogous to P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal Structure Analysis", published in F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard, Copenhagen (1970), 255 - 270'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2196
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 2669 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         10309
_refine_ls_number_restraints     235
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0550P)²+24.4093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1751
_refine_ls_wR_factor_ref         0.2078
_reflns_Friedel_coverage         0.970
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.964
_reflns_number_gt                7666
_reflns_number_total             10309
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07702h2.cif
_cod_data_source_block           4_WCA
_cod_original_cell_volume        4546.7(9)
_cod_database_code               1576271
_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   0.957
_shelx_estimated_absorpt_t_min   0.719
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Al1-O3 \\sim Al1-O3A
 with sigma of 0.02
 F19-C37 \\sim F19A-C37A \\sim F20-C37 \\sim F20A-C37A \\sim F21-C37 \\sim
F21A-C37A
 with sigma of 0.02
 F22-C38 \\sim F22A-C38A \\sim F23-C38 \\sim F23A-C38A \\sim F24-C38 \\sim
F24A-C38A
 with sigma of 0.02
 F25-C39 \\sim F25A-C39A \\sim F26-C39 \\sim F26A-C39A \\sim F27-C39 \\sim
F27A-C39A
 with sigma of 0.02
 O3-C36 \\sim O3A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A \\sim C36-C38 \\sim C36A-C38A \\sim C36-C39 \\sim
C36A-C39A
 with sigma of 0.02
 Al1-C36 \\sim Al1-C36A
 with sigma of 0.04
 F19-F20 \\sim F19A-F20A \\sim F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F19-C36 \\sim F19A-C36A
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F20-C36 \\sim F20A-C36A \\sim F21-C36 \\sim F21A-C36A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A \\sim F22-F24 \\sim F22A-F24A
 with sigma of 0.04
 F22-C36 \\sim F22A-C36A
 with sigma of 0.04
 F23-F24 \\sim F23A-F24A
 with sigma of 0.04
 F23-C36 \\sim F23A-C36A \\sim F24-C36 \\sim F24A-C36A
 with sigma of 0.04
 F25-F26 \\sim F25A-F26A \\sim F25-F27 \\sim F25A-F27A
 with sigma of 0.04
 F25-C36 \\sim F25A-C36A
 with sigma of 0.04
 F26-F27 \\sim F26A-F27A
 with sigma of 0.04
 F26-C36 \\sim F26A-C36A \\sim F27-C36 \\sim F27A-C36A
 with sigma of 0.04
 O3-C37 \\sim O3A-C37A \\sim O3-C38 \\sim O3A-C38A \\sim O3-C39 \\sim O3A-C39A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A \\sim C37-C39 \\sim C37A-C39A \\sim C38-C39 \\sim
C38A-C39A
 with sigma of 0.04
 Al1-O4 \\sim Al1-O4A
 with sigma of 0.02
 F28-C41 \\sim F28A-C41A \\sim F29-C41 \\sim F29A-C41A \\sim F30-C41 \\sim
F30A-C41A
 with sigma of 0.02
 F31-C42 \\sim F31A-C42A \\sim F32-C42 \\sim F32A-C42A \\sim F33-C42 \\sim
F33A-C42A
 with sigma of 0.02
 F34-C43 \\sim F34A-C43A \\sim F35-C43 \\sim F35A-C43A \\sim F36-C43 \\sim
F36A-C43A
 with sigma of 0.02
 O4-C40 \\sim O4A-C40A
 with sigma of 0.02
 C40-C41 \\sim C40A-C41A \\sim C40-C42 \\sim C40A-C42A \\sim C40-C43 \\sim
C40A-C43A
 with sigma of 0.02
 Al1-C40 \\sim Al1-C40A
 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-C40 \\sim F28A-C40A
 with sigma of 0.04
 F29-F30 \\sim F29A-F30A
 with sigma of 0.04
 F29-C40 \\sim F29A-C40A
 with sigma of 0.04
 F30-C40 \\sim F30A-C40A
 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-C40 \\sim F31A-C40A
 with sigma of 0.04
 F32-F33 \\sim F32A-F33A
 with sigma of 0.04
 F32-C40 \\sim F32A-C40A
 with sigma of 0.04
 F33-C40 \\sim F33A-C40A
 with sigma of 0.04
 F34-F35 \\sim F34A-F35A
 with sigma of 0.04
 F34-F36 \\sim F34A-F36A
 with sigma of 0.04
 F34-C40 \\sim F34A-C40A
 with sigma of 0.04
 F35-F36 \\sim F35A-F36A
 with sigma of 0.04
 F35-C40 \\sim F35A-C40A
 with sigma of 0.04
 F36-C40 \\sim F36A-C40A
 with sigma of 0.04
 O4-C41 \\sim O4A-C41A
 with sigma of 0.04
 O4-C42 \\sim O4A-C42A
 with sigma of 0.04
 O4-C43 \\sim O4A-C43A
 with sigma of 0.04
 C41-C42 \\sim C41A-C42A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O3 \\sim O3A: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
C36 \\sim C37: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O3A)=Sof(C36A)=Sof(C37A)=Sof(F20A)=Sof(F21A)=Sof(F19A)=Sof(C38A)=
 Sof(F24A)=Sof(F22A)=Sof(F23A)=Sof(C39A)=Sof(F27A)=Sof(F25A)=Sof(F26A)=1-FVAR(1)
 Sof(F19)=Sof(F20)=Sof(F21)=Sof(F22)=Sof(F23)=Sof(F24)=Sof(F25)=Sof(F26)=
 Sof(F27)=Sof(O3)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=FVAR(1)
 Sof(O4A)=Sof(C40A)=Sof(C41A)=Sof(F28A)=Sof(F30A)=Sof(F29A)=Sof(C42A)=
 Sof(F31A)=Sof(F32A)=Sof(F33A)=Sof(C43A)=Sof(F36A)=Sof(F34A)=Sof(F35A)=1-FVAR(2)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(O4)=Sof(C40)=Sof(C41)=Sof(C42)=Sof(C43)=FVAR(2)
 Fixed Uiso: C38A(0.08072) C39A(0.08) C41A(0.08) C42A(0.08) C43A(0.08)
5.a Ternary CH refined with riding coordinates:
 C4(H4), C9(H9)
5.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), 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), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
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 0.2070(2) 0.9909(2) 0.43957(14) 0.0245(6) Uani 1 1 d . . . . .
P2 P 0.3520(2) 1.0168(2) 0.33159(13) 0.0232(6) Uani 1 1 d . . . . .
N1 N 0.3179(7) 0.8654(7) 0.5061(4) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.4462(7) 1.0085(7) 0.5137(4) 0.025(2) Uani 1 1 d . . . . .
C1 C 0.3630(8) 0.9555(8) 0.4794(5) 0.023(2) Uani 1 1 d . . . . .
C2 C 0.3704(9) 0.8643(9) 0.5584(5) 0.032(3) Uani 1 1 d . . . . .
C3 C 0.4494(9) 0.9519(9) 0.5638(5) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.2285(8) 0.7812(7) 0.4789(6) 0.026(2) Uani 1 1 d . . . . .
H4 H 0.214953 0.804359 0.437472 0.031 Uiso 1 1 calc R . . . .
C5 C 0.1405(9) 0.7518(10) 0.5214(7) 0.044(3) Uani 1 1 d . . . . .
H5A H 0.153934 0.737682 0.565009 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.084584 0.693740 0.503512 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.126136 0.804848 0.523231 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.2485(10) 0.7006(9) 0.4610(6) 0.039(3) Uani 1 1 d . . . . .
H6A H 0.310770 0.728140 0.438302 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.196625 0.653951 0.432863 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.251149 0.667645 0.500207 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.3431(11) 0.7782(10) 0.6018(6) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.274262 0.747789 0.613169 0.065 Uiso 1 1 calc GR . . . .
H7B H 0.382441 0.799966 0.641199 0.065 Uiso 1 1 calc GR . . . .
H7C H 0.355093 0.731010 0.579340 0.065 Uiso 1 1 calc GR . . . .
C8 C 0.5279(10) 0.9854(12) 0.6142(6) 0.049(4) Uani 1 1 d . . . . .
H8A H 0.591571 1.018601 0.593182 0.073 Uiso 1 1 calc GR . . . .
H8B H 0.520831 0.929148 0.638170 0.073 Uiso 1 1 calc GR . . . .
H8C H 0.522241 1.030138 0.643942 0.073 Uiso 1 1 calc GR . . . .
C9 C 0.5208(8) 1.1094(9) 0.4956(6) 0.031(3) Uani 1 1 d . . . . .
H9 H 0.495366 1.127039 0.456941 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5383(10) 1.1844(10) 0.5476(8) 0.050(4) Uani 1 1 d . . . . .
H10A H 0.475942 1.176062 0.562089 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.578232 1.249830 0.529933 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.571988 1.175507 0.584283 0.075 Uiso 1 1 calc GR . . . .
C11 C 0.6141(8) 1.1123(10) 0.4747(6) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.641330 1.094842 0.511220 0.060 Uiso 1 1 calc GR . . . .
H11B H 0.660988 1.177870 0.459930 0.060 Uiso 1 1 calc GR . . . .
H11C H 0.599805 1.066087 0.439405 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.1895(8) 1.0382(9) 0.5190(6) 0.033(3) Uani 1 1 d . . . . .
C13 C 0.2014(12) 1.1391(10) 0.5054(8) 0.055(4) Uani 1 1 d . . . . .
H13A H 0.263752 1.180255 0.484066 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.199335 1.169175 0.546202 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.148540 1.131824 0.477407 0.082 Uiso 1 1 calc GR . . . .
C14 C 0.2689(10) 1.0485(14) 0.5645(6) 0.060(5) Uani 1 1 d . . . . .
H14A H 0.266541 0.986027 0.568331 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.259043 1.069032 0.607056 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.332228 1.097232 0.547478 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.0910(9) 0.9718(10) 0.5529(6) 0.041(3) Uani 1 1 d . . . . .
H15A H 0.038376 0.970823 0.527677 0.062 Uiso 1 1 calc GR . . . .
H15B H 0.091844 0.996977 0.596187 0.062 Uiso 1 1 calc GR . . . .
H15C H 0.080479 0.905833 0.556207 0.062 Uiso 1 1 calc GR . . . .
C16 C 0.1196(10) 0.9803(11) 0.3741(6) 0.042(3) Uani 1 1 d . . . . .
C17 C 0.1539(12) 1.0700(13) 0.3314(8) 0.059(5) Uani 1 1 d . . . . .
H17A H 0.172413 1.127028 0.358564 0.089 Uiso 1 1 calc GR . . . .
H17B H 0.101332 1.060560 0.302334 0.089 Uiso 1 1 calc GR . . . .
H17C H 0.210052 1.079880 0.305950 0.089 Uiso 1 1 calc GR . . . .
C18 C 0.0975(11) 0.8914(12) 0.3329(7) 0.054(4) Uani 1 1 d . . . . .
H18A H 0.158225 0.898829 0.315712 0.081 Uiso 1 1 calc GR . . . .
H18B H 0.054790 0.885847 0.297063 0.081 Uiso 1 1 calc GR . . . .
H18C H 0.065351 0.832785 0.359536 0.081 Uiso 1 1 calc GR . . . .
C19 C 0.0224(9) 0.9591(12) 0.4061(7) 0.049(4) Uani 1 1 d . . . . .
H19A H 0.002092 0.906280 0.437366 0.073 Uiso 1 1 calc GR . . . .
H19B H -0.027695 0.940248 0.372877 0.073 Uiso 1 1 calc GR . . . .
H19C H 0.031574 1.017571 0.428248 0.073 Uiso 1 1 calc GR . . . .
C20 C 0.4422(10) 1.1519(8) 0.3195(5) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.4201(11) 1.2131(9) 0.3666(7) 0.042(3) Uani 1 1 d . . . . .
H21A H 0.351362 1.193998 0.363306 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.460255 1.281946 0.355655 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.434514 1.202215 0.410713 0.064 Uiso 1 1 calc GR . . . .
C22 C 0.5498(10) 1.1848(9) 0.3248(7) 0.044(3) Uani 1 1 d . . . . .
H22A H 0.566156 1.181851 0.369977 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.588164 1.251687 0.309113 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.564167 1.142219 0.298733 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.4249(12) 1.1774(11) 0.2505(6) 0.051(4) Uani 1 1 d . . . . .
H23A H 0.443870 1.144159 0.218875 0.076 Uiso 1 1 calc GR . . . .
H23B H 0.463906 1.247705 0.243934 0.076 Uiso 1 1 calc GR . . . .
H23C H 0.356039 1.156534 0.245020 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.4037(8) 0.9403(8) 0.3007(5) 0.025(2) Uani 1 1 d . . . . .
C25 C 0.4886(10) 0.9451(10) 0.3395(6) 0.040(3) Uani 1 1 d . . . . .
H25A H 0.545870 1.009847 0.335018 0.060 Uiso 1 1 calc GR . . . .
H25B H 0.503599 0.896319 0.323164 0.060 Uiso 1 1 calc GR . . . .
H25C H 0.470437 0.932356 0.385136 0.060 Uiso 1 1 calc GR . . . .
C26 C 0.3175(9) 0.8372(9) 0.3027(6) 0.035(3) Uani 1 1 d . . . . .
H26A H 0.289268 0.823354 0.346123 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.339307 0.791205 0.292030 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.268542 0.830918 0.271440 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.4331(10) 0.9656(10) 0.2301(6) 0.037(3) Uani 1 1 d . . . . .
H27A H 0.377107 0.957091 0.205074 0.056 Uiso 1 1 calc GR . . . .
H27B H 0.455439 0.922723 0.212965 0.056 Uiso 1 1 calc GR . . . .
H27C H 0.485575 1.033193 0.226952 0.056 Uiso 1 1 calc GR . . . .
B1 B 0.3194(8) 0.9912(8) 0.4223(6) 0.019(2) Uani 1 1 d . . . . .
Al1 Al 0.6576(2) 0.6400(2) 0.53968(15) 0.0238(7) Uani 1 1 d D . . . .
F1 F 0.7464(8) 0.9837(7) 0.4621(7) 0.096(4) Uani 1 1 d . . . . .
F2 F 0.8333(6) 0.9250(7) 0.4961(5) 0.070(3) Uani 1 1 d . . . . .
F3 F 0.7270(8) 0.9237(8) 0.5583(5) 0.078(3) Uani 1 1 d . . . . .
F4 F 0.7711(7) 0.8502(9) 0.3807(4) 0.083(3) Uani 1 1 d . . . . .
F5 F 0.6327(8) 0.7196(9) 0.3760(5) 0.092(4) Uani 1 1 d . . . . .
F6 F 0.6420(9) 0.8586(12) 0.3677(5) 0.110(5) Uani 1 1 d . . . . .
F7 F 0.4996(6) 0.7180(8) 0.4555(5) 0.074(3) Uani 1 1 d . . . . .
F8 F 0.5467(7) 0.7682(7) 0.5510(4) 0.067(3) Uani 1 1 d . . . . .
F9 F 0.5554(7) 0.8684(7) 0.4806(5) 0.072(3) Uani 1 1 d . . . . .
F10 F 0.4302(9) 0.5851(8) 0.6316(5) 0.087(3) Uani 1 1 d . . . . .
F11 F 0.3342(8) 0.4352(9) 0.6383(5) 0.083(3) Uani 1 1 d . . . . .
F12 F 0.4802(8) 0.4911(8) 0.6686(5) 0.081(3) Uani 1 1 d . . . . .
F13 F 0.2937(8) 0.3803(8) 0.5125(7) 0.105(4) Uani 1 1 d . . . . .
F14 F 0.4006(9) 0.4798(10) 0.4478(5) 0.101(4) Uani 1 1 d . . . . .
F15 F 0.3412(7) 0.5325(8) 0.5167(5) 0.074(3) Uani 1 1 d . . . . .
F16 F 0.3979(7) 0.3208(6) 0.5862(5) 0.076(3) Uani 1 1 d . . . . .
F17 F 0.5511(7) 0.4170(7) 0.5823(6) 0.076(3) Uani 1 1 d . . . . .
F18 F 0.4674(9) 0.3660(8) 0.4953(5) 0.087(4) Uani 1 1 d . . . . .
F19 F 0.7474(15) 0.7738(12) 0.7724(7) 0.101(6) Uani 0.761(13) 1 d D . P A 1
F20 F 0.6168(10) 0.7127(13) 0.7202(11) 0.112(6) Uani 0.761(13) 1 d D . P A 1
F21 F 0.7381(12) 0.8445(10) 0.6877(12) 0.099(7) Uani 0.761(13) 1 d D . P A 1
F22 F 0.8928(10) 0.7190(12) 0.6320(8) 0.090(5) Uani 0.761(13) 1 d D . P A 1
F23 F 0.8605(9) 0.8283(10) 0.6055(7) 0.092(5) Uani 0.761(13) 1 d D . P A 1
F24 F 0.9070(8) 0.8247(8) 0.7003(6) 0.065(4) Uani 0.761(13) 1 d D . P A 1
F25 F 0.8059(10) 0.6425(10) 0.7561(5) 0.070(4) Uani 0.761(13) 1 d D . P A 1
F26 F 0.7407(18) 0.5516(12) 0.6723(10) 0.115(8) Uani 0.761(13) 1 d D . P A 1
F27 F 0.6537(10) 0.5710(9) 0.7438(6) 0.079(5) Uani 0.761(13) 1 d D . P A 1
F28 F 0.9235(7) 0.6502(10) 0.4126(7) 0.070(4) Uani 0.808(18) 1 d D . P A 1
F29 F 0.8236(9) 0.7062(11) 0.3954(6) 0.076(5) Uani 0.808(18) 1 d D . P A 1
F30 F 0.9002(10) 0.7273(8) 0.4908(7) 0.069(4) Uani 0.808(18) 1 d D . P A 1
F31 F 0.7607(14) 0.5182(18) 0.3564(6) 0.134(9) Uani 0.808(18) 1 d D . P A 1
F32 F 0.6540(11) 0.5526(13) 0.3889(9) 0.116(7) Uani 0.808(18) 1 d D . P A 1
F33 F 0.6485(10) 0.4192(12) 0.4255(8) 0.092(5) Uani 0.808(18) 1 d D . P A 1
F34 F 0.8412(10) 0.4685(9) 0.4604(8) 0.078(5) Uani 0.808(18) 1 d D . P A 1
F35 F 0.7385(9) 0.4385(7) 0.5348(6) 0.063(4) Uani 0.808(18) 1 d D . P A 1
F36 F 0.8846(11) 0.5731(10) 0.5392(7) 0.067(4) Uani 0.808(18) 1 d D . P A 1
O1 O 0.6861(7) 0.7434(7) 0.4991(5) 0.053(3) Uani 1 1 d . . . . .
O2 O 0.5348(6) 0.5654(7) 0.5384(5) 0.048(2) Uani 1 1 d . . . . .
O3 O 0.6885(11) 0.6725(10) 0.6188(6) 0.057(4) Uani 0.761(13) 1 d D U P A 1
O4 O 0.7196(11) 0.5883(10) 0.5087(9) 0.059(4) Uani 0.808(18) 1 d D . P A 1
C28 C 0.6699(9) 0.8104(9) 0.4719(6) 0.031(3) Uani 1 1 d . . . . .
C29 C 0.7457(11) 0.9123(12) 0.4977(8) 0.056(4) Uani 1 1 d . . . . .
C30 C 0.6792(12) 0.8091(14) 0.3966(8) 0.060(4) Uani 1 1 d . . . . .
C31 C 0.5676(10) 0.7937(11) 0.4900(8) 0.051(4) Uani 1 1 d . . . . .
C32 C 0.4523(9) 0.4863(9) 0.5527(7) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.4213(13) 0.4972(13) 0.6242(8) 0.060(4) Uani 1 1 d . . . . .
C34 C 0.3736(13) 0.4724(13) 0.5072(8) 0.065(5) Uani 1 1 d . . . . .
C35 C 0.4689(10) 0.3982(11) 0.5558(9) 0.056(4) Uani 1 1 d . . . . .
C36 C 0.7476(12) 0.7034(14) 0.6711(6) 0.042(6) Uani 0.761(13) 1 d D U P A 1
C37 C 0.7125(12) 0.7605(13) 0.7142(9) 0.059(5) Uani 0.761(13) 1 d D U P A 1
C38 C 0.8556(13) 0.7714(12) 0.6522(6) 0.048(5) Uani 0.761(13) 1 d D . P A 1
C39 C 0.7391(12) 0.6157(12) 0.7114(7) 0.060(6) Uani 0.761(13) 1 d D . P A 1
C40 C 0.7705(13) 0.5702(13) 0.4645(7) 0.032(5) Uani 0.808(18) 1 d D . P A 1
C41 C 0.8568(12) 0.6676(14) 0.4402(7) 0.053(5) Uani 0.808(18) 1 d D . P A 1
C42 C 0.7071(14) 0.5121(15) 0.4069(10) 0.096(10) Uani 0.808(18) 1 d D . P A 1
C43 C 0.8083(11) 0.5128(11) 0.5005(8) 0.056(5) Uani 0.808(18) 1 d D . P A 1
O3A O 0.722(3) 0.647(3) 0.6079(12) 0.036(5) Uani 0.239(13) 1 d D U P A 2
C36A C 0.735(2) 0.680(3) 0.6700(14) 0.03(2) Uiso 0.239(13) 1 d D . P A 2
C37A C 0.689(3) 0.741(3) 0.692(2) 0.12(5) Uiso 0.239(13) 1 d D . P A 2
F20A F 0.602(3) 0.707(3) 0.669(2) 0.071(13) Uiso 0.239(13) 1 d D . P A 2
F21A F 0.742(6) 0.832(3) 0.674(4) 0.23(8) Uiso 0.239(13) 1 d D . P A 2
F19A F 0.682(4) 0.738(4) 0.756(2) 0.089(17) Uiso 0.239(13) 1 d D . P A 2
C38A C 0.846(3) 0.742(3) 0.686(2) 0.081 Uiso 0.239(13) 1 d D . P A 2
F24A F 0.857(5) 0.783(5) 0.742(3) 0.15(3) Uiso 0.239(13) 1 d D . P A 2
F22A F 0.874(5) 0.677(5) 0.685(4) 0.17(3) Uiso 0.239(13) 1 d D . P A 2
F23A F 0.888(5) 0.812(5) 0.644(4) 0.25(7) Uiso 0.239(13) 1 d D . P A 2
C39A C 0.687(3) 0.584(3) 0.7117(19) 0.080 Uiso 0.239(13) 1 d D . P A 2
F27A F 0.593(3) 0.554(4) 0.713(3) 0.13(2) Uiso 0.239(13) 1 d D . P A 2
F25A F 0.726(6) 0.602(5) 0.770(2) 0.17(3) Uiso 0.239(13) 1 d D . P A 2
F26A F 0.706(5) 0.522(4) 0.682(3) 0.10(3) Uiso 0.239(13) 1 d D . P A 2
O4A O 0.690(3) 0.579(3) 0.4835(18) 0.023(13) Uiso 0.192(18) 1 d D . P A 2
C40A C 0.748(3) 0.548(3) 0.4589(16) 0.03(3) Uiso 0.192(18) 1 d D . P A 2
C41A C 0.843(3) 0.635(3) 0.435(2) 0.080 Uiso 0.192(18) 1 d D . P A 2
F28A F 0.917(5) 0.617(6) 0.444(5) 0.25(8) Uiso 0.192(18) 1 d D . P A 2
F30A F 0.867(4) 0.717(3) 0.470(2) 0.044(14) Uiso 0.192(18) 1 d D . P A 2
F29A F 0.834(4) 0.650(4) 0.371(2) 0.09(2) Uiso 0.192(18) 1 d D . P A 2
C42A C 0.699(3) 0.466(3) 0.4082(19) 0.080 Uiso 0.192(18) 1 d D . P A 2
F31A F 0.763(3) 0.461(4) 0.369(2) 0.057(15) Uiso 0.192(18) 1 d D . P A 2
F32A F 0.640(4) 0.484(5) 0.371(2) 0.086(19) Uiso 0.192(18) 1 d D . P A 2
F33A F 0.646(4) 0.381(3) 0.439(3) 0.058(17) Uiso 0.192(18) 1 d D . P A 2
C43A C 0.772(3) 0.499(3) 0.515(2) 0.080 Uiso 0.192(18) 1 d D . P A 2
F36A F 0.849(4) 0.567(4) 0.548(3) 0.06(2) Uiso 0.192(18) 1 d D . P A 2
F34A F 0.784(6) 0.426(4) 0.491(3) 0.11(3) Uiso 0.192(18) 1 d D . P A 2
F35A F 0.689(4) 0.444(4) 0.549(3) 0.09(2) Uiso 0.192(18) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
C12 P1 C16 114.4(6) . . ?
B1 P1 C12 120.7(6) . . ?
B1 P1 C16 122.5(6) . . ?
C20 P2 B1 109.6(5) . . ?
C24 P2 C20 110.8(5) . . ?
C24 P2 B1 110.5(5) . . ?
C1 N1 C2 109.3(9) . . ?
C1 N1 C4 123.8(9) . . ?
C2 N1 C4 126.8(10) . . ?
C1 N2 C3 109.2(10) . . ?
C1 N2 C9 122.6(9) . . ?
C3 N2 C9 128.1(9) . . ?
N1 C1 N2 106.1(9) . . ?
N1 C1 B1 125.2(9) . . ?
N2 C1 B1 128.5(10) . . ?
N1 C2 C7 125.6(12) . . ?
C3 C2 N1 108.3(10) . . ?
C3 C2 C7 126.1(11) . . ?
N2 C3 C8 125.5(12) . . ?
C2 C3 N2 107.0(10) . . ?
C2 C3 C8 127.5(11) . . ?
N1 C4 H4 106.1 . . ?
N1 C4 C5 112.1(10) . . ?
N1 C4 C6 110.0(9) . . ?
C5 C4 H4 106.1 . . ?
C6 C4 H4 106.1 . . ?
C6 C4 C5 115.7(10) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2 C9 H9 106.7 . . ?
N2 C9 C10 113.5(10) . . ?
N2 C9 C11 110.1(10) . . ?
C10 C9 H9 106.7 . . ?
C11 C9 H9 106.7 . . ?
C11 C9 C10 112.5(10) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 P1 106.8(9) . . ?
C13 C12 C15 110.2(11) . . ?
C14 C12 P1 107.7(8) . . ?
C14 C12 C13 109.7(12) . . ?
C14 C12 C15 107.2(11) . . ?
C15 C12 P1 115.1(9) . . ?
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 P1 115.4(11) . . ?
C17 C16 C18 110.4(12) . . ?
C17 C16 C19 107.6(11) . . ?
C18 C16 P1 107.5(9) . . ?
C18 C16 C19 107.0(13) . . ?
C19 C16 P1 108.6(9) . . ?
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 110.3(8) . . ?
C21 C20 C23 107.1(11) . . ?
C22 C20 P2 117.4(9) . . ?
C22 C20 C21 108.0(11) . . ?
C22 C20 C23 107.0(11) . . ?
C23 C20 P2 106.5(9) . . ?
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 . . ?
C25 C24 P2 116.3(8) . . ?
C26 C24 P2 103.7(8) . . ?
C26 C24 C25 109.5(10) . . ?
C26 C24 C27 107.6(9) . . ?
C27 C24 P2 109.2(8) . . ?
C27 C24 C25 110.0(10) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P1 B1 P2 110.5(6) . . ?
C1 B1 P1 116.7(8) . . ?
C1 B1 P2 132.0(8) . . ?
O1 Al1 O2 109.0(5) . . ?
O1 Al1 O3 106.5(7) . . ?
O1 Al1 O4 110.1(6) . . ?
O1 Al1 O3A 118.9(13) . . ?
O1 Al1 O4A 101.3(15) . . ?
O2 Al1 O3 106.3(6) . . ?
O2 Al1 O3A 119.8(14) . . ?
O2 Al1 O4A 98.9(15) . . ?
O4 Al1 O2 113.5(7) . . ?
O4 Al1 O3 111.1(9) . . ?
O3A Al1 O4A 104.8(18) . . ?
C28 O1 Al1 156.4(9) . . ?
C32 O2 Al1 155.1(10) . . ?
C36 O3 Al1 156.3(13) . . ?
C40 O4 Al1 157.0(13) . . ?
O1 C28 C29 109.1(11) . . ?
O1 C28 C30 110.5(12) . . ?
O1 C28 C31 111.3(11) . . ?
C29 C28 C30 109.1(12) . . ?
C29 C28 C31 107.1(11) . . ?
C31 C28 C30 109.6(11) . . ?
F1 C29 C28 111.5(13) . . ?
F2 C29 F1 107.3(12) . . ?
F2 C29 F3 107.3(14) . . ?
F2 C29 C28 111.3(13) . . ?
F3 C29 F1 108.1(14) . . ?
F3 C29 C28 111.1(12) . . ?
F4 C30 F6 107.7(15) . . ?
F4 C30 C28 109.5(13) . . ?
F5 C30 F4 110.2(15) . . ?
F5 C30 F6 108.5(15) . . ?
F5 C30 C28 109.5(14) . . ?
F6 C30 C28 111.4(13) . . ?
F7 C31 C28 109.0(12) . . ?
F8 C31 F7 105.5(12) . . ?
F8 C31 C28 111.4(11) . . ?
F9 C31 F7 108.2(12) . . ?
F9 C31 F8 107.1(13) . . ?
F9 C31 C28 115.2(12) . . ?
O2 C32 C33 108.6(11) . . ?
O2 C32 C34 111.0(13) . . ?
O2 C32 C35 109.5(11) . . ?
C34 C32 C33 108.7(13) . . ?
C34 C32 C35 113.7(13) . . ?
C35 C32 C33 105.1(13) . . ?
F10 C33 F12 106.4(14) . . ?
F10 C33 C32 109.9(13) . . ?
F11 C33 F10 106.8(15) . . ?
F11 C33 F12 108.4(14) . . ?
F11 C33 C32 113.9(14) . . ?
F12 C33 C32 111.2(13) . . ?
F13 C34 C32 111.3(14) . . ?
F14 C34 F13 105.2(15) . . ?
F14 C34 F15 108.2(15) . . ?
F14 C34 C32 111.9(16) . . ?
F15 C34 F13 105.9(15) . . ?
F15 C34 C32 113.8(14) . . ?
F16 C35 F18 104.0(13) . . ?
F16 C35 C32 113.8(13) . . ?
F17 C35 F16 107.5(13) . . ?
F17 C35 F18 107.6(14) . . ?
F17 C35 C32 114.4(13) . . ?
F18 C35 C32 108.9(13) . . ?
O3 C36 C37 106.5(14) . . ?
O3 C36 C38 112.1(12) . . ?
O3 C36 C39 111.6(15) . . ?
C37 C36 C39 108.3(11) . . ?
C38 C36 C37 109.3(14) . . ?
C38 C36 C39 109.0(12) . . ?
F19 C37 F20 106.3(17) . . ?
F19 C37 F21 109.5(19) . . ?
F19 C37 C36 112.2(14) . . ?
F20 C37 C36 111.3(17) . . ?
F21 C37 F20 107.9(17) . . ?
F21 C37 C36 109.5(16) . . ?
F22 C38 C36 109.3(14) . . ?
F23 C38 F22 108.5(15) . . ?
F23 C38 C36 109.3(13) . . ?
F24 C38 F22 108.9(15) . . ?
F24 C38 F23 108.5(15) . . ?
F24 C38 C36 112.2(13) . . ?
F25 C39 F26 111.2(17) . . ?
F25 C39 F27 104.9(13) . . ?
F25 C39 C36 113.1(12) . . ?
F26 C39 F27 107.5(16) . . ?
F26 C39 C36 109.6(15) . . ?
F27 C39 C36 110.3(14) . . ?
O4 C40 C41 109.4(13) . . ?
O4 C40 C42 111.9(16) . . ?
O4 C40 C43 104.8(12) . . ?
C42 C40 C41 109.6(12) . . ?
C43 C40 C41 110.0(13) . . ?
C43 C40 C42 111.1(13) . . ?
F28 C41 F29 109.1(14) . . ?
F28 C41 C40 109.0(13) . . ?
F29 C41 C40 108.9(12) . . ?
F30 C41 F28 107.2(13) . . ?
F30 C41 F29 113.0(16) . . ?
F30 C41 C40 109.6(13) . . ?
F31 C42 F32 106(2) . . ?
F31 C42 F33 112(2) . . ?
F31 C42 C40 111.4(15) . . ?
F32 C42 F33 110.3(18) . . ?
F32 C42 C40 107.9(16) . . ?
F33 C42 C40 108.8(15) . . ?
F34 C43 F36 106.7(14) . . ?
F34 C43 C40 112.5(13) . . ?
F35 C43 F34 103.3(13) . . ?
F35 C43 F36 111.1(14) . . ?
F35 C43 C40 112.7(13) . . ?
F36 C43 C40 110.2(14) . . ?
C36A O3A Al1 141(2) . . ?
O3A C36A C37A 119(2) . . ?
O3A C36A C38A 111(2) . . ?
O3A C36A C39A 104(2) . . ?
C37A C36A C38A 107(2) . . ?
C37A C36A C39A 107(2) . . ?
C38A C36A C39A 110(2) . . ?
F20A C37A C36A 112(3) . . ?
F20A C37A F21A 109(4) . . ?
F20A C37A F19A 108(3) . . ?
F21A C37A C36A 111(3) . . ?
F21A C37A F19A 108(4) . . ?
F19A C37A C36A 109(3) . . ?
F24A C38A C36A 109(3) . . ?
F24A C38A F22A 114(3) . . ?
F22A C38A C36A 103(3) . . ?
F23A C38A C36A 109(3) . . ?
F23A C38A F24A 106(4) . . ?
F23A C38A F22A 116(4) . . ?
F27A C39A C36A 106(3) . . ?
F25A C39A C36A 110(3) . . ?
F25A C39A F27A 113(3) . . ?
F25A C39A F26A 109(3) . . ?
F26A C39A C36A 107(3) . . ?
F26A C39A F27A 112(4) . . ?
C40A O4A Al1 154(3) . . ?
O4A C40A C41A 109(3) . . ?
O4A C40A C42A 115(3) . . ?
O4A C40A C43A 107(3) . . ?
C41A C40A C42A 113(2) . . ?
C41A C40A C43A 109(3) . . ?
C42A C40A C43A 104(2) . . ?
F28A C41A C40A 109(4) . . ?
F28A C41A F30A 106(4) . . ?
F28A C41A F29A 111(4) . . ?
F30A C41A C40A 112(3) . . ?
F29A C41A C40A 109(3) . . ?
F29A C41A F30A 111(4) . . ?
F31A C42A C40A 113(3) . . ?
F31A C42A F32A 107(3) . . ?
F31A C42A F33A 110(4) . . ?
F32A C42A C40A 109(3) . . ?
F32A C42A F33A 109(4) . . ?
F33A C42A C40A 109(3) . . ?
F36A C43A C40A 109(3) . . ?
F36A C43A F34A 114(4) . . ?
F36A C43A F35A 117(4) . . ?
F34A C43A C40A 109(3) . . ?
F35A C43A C40A 108(3) . . ?
F35A C43A F34A 99(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
P1 C12 1.889(12) . ?
P1 C16 1.891(13) . ?
P1 B1 1.821(12) . ?
P2 C20 1.912(12) . ?
P2 C24 1.890(11) . ?
P2 B1 1.939(12) . ?
N1 C1 1.360(14) . ?
N1 C2 1.374(14) . ?
N1 C4 1.494(14) . ?
N2 C1 1.361(14) . ?
N2 C3 1.391(14) . ?
N2 C9 1.491(15) . ?
C1 B1 1.613(15) . ?
C2 C3 1.336(18) . ?
C2 C7 1.511(16) . ?
C3 C8 1.507(16) . ?
C4 H4 1.0000 . ?
C4 C5 1.517(16) . ?
C4 C6 1.513(16) . ?
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 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.528(18) . ?
C9 C11 1.524(16) . ?
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 1.546(19) . ?
C12 C14 1.518(18) . ?
C12 C15 1.553(16) . ?
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 1.53(2) . ?
C16 C18 1.54(2) . ?
C16 C19 1.557(18) . ?
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 1.539(17) . ?
C20 C22 1.522(19) . ?
C20 C23 1.549(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.542(16) . ?
C24 C26 1.524(16) . ?
C24 C27 1.528(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Al1 O1 1.695(9) . ?
Al1 O2 1.705(9) . ?
Al1 O3 1.716(12) . ?
Al1 O4 1.695(10) . ?
Al1 O3A 1.72(2) . ?
Al1 O4A 1.75(2) . ?
F1 C29 1.350(18) . ?
F2 C29 1.306(17) . ?
F3 C29 1.325(18) . ?
F4 C30 1.311(18) . ?
F5 C30 1.30(2) . ?
F6 C30 1.34(2) . ?
F7 C31 1.353(18) . ?
F8 C31 1.318(18) . ?
F9 C31 1.312(17) . ?
F10 C33 1.343(19) . ?
F11 C33 1.27(2) . ?
F12 C33 1.351(19) . ?
F13 C34 1.38(2) . ?
F14 C34 1.29(2) . ?
F15 C34 1.31(2) . ?
F16 C35 1.341(17) . ?
F17 C35 1.306(17) . ?
F18 C35 1.35(2) . ?
F19 C37 1.301(19) . ?
F20 C37 1.324(17) . ?
F21 C37 1.309(17) . ?
F22 C38 1.310(17) . ?
F23 C38 1.302(17) . ?
F24 C38 1.298(16) . ?
F25 C39 1.310(16) . ?
F26 C39 1.313(17) . ?
F27 C39 1.356(17) . ?
F28 C41 1.351(15) . ?
F29 C41 1.358(15) . ?
F30 C41 1.350(16) . ?
F31 C42 1.322(19) . ?
F32 C42 1.346(18) . ?
F33 C42 1.351(18) . ?
F34 C43 1.354(15) . ?
F35 C43 1.350(16) . ?
F36 C43 1.369(16) . ?
O1 C28 1.342(15) . ?
O2 C32 1.321(15) . ?
O3 C36 1.356(18) . ?
O4 C40 1.348(16) . ?
C28 C29 1.55(2) . ?
C28 C30 1.569(19) . ?
C28 C31 1.559(18) . ?
C32 C33 1.60(2) . ?
C32 C34 1.49(2) . ?
C32 C35 1.553(19) . ?
C36 C37 1.56(2) . ?
C36 C38 1.556(19) . ?
C36 C39 1.573(18) . ?
C40 C41 1.554(19) . ?
C40 C42 1.538(19) . ?
C40 C43 1.518(17) . ?
O3A C36A 1.37(3) . ?
C36A C37A 1.55(2) . ?
C36A C38A 1.56(2) . ?
C36A C39A 1.58(2) . ?
C37A F20A 1.30(2) . ?
C37A F21A 1.31(2) . ?
C37A F19A 1.33(2) . ?
C38A F24A 1.31(2) . ?
C38A F22A 1.31(2) . ?
C38A F23A 1.30(2) . ?
C39A F27A 1.32(2) . ?
C39A F25A 1.31(2) . ?
C39A F26A 1.32(2) . ?
O4A C40A 1.36(3) . ?
C40A C41A 1.54(2) . ?
C40A C42A 1.54(2) . ?
C40A C43A 1.55(2) . ?
C41A F28A 1.36(2) . ?
C41A F30A 1.36(2) . ?
C41A F29A 1.36(2) . ?
C42A F31A 1.34(2) . ?
C42A F32A 1.34(2) . ?
C42A F33A 1.35(2) . ?
C43A F36A 1.35(2) . ?
C43A F34A 1.36(2) . ?
C43A F35A 1.35(2) . ?
