#------------------------------------------------------------------------------
#$Date: 2025-11-25 11:58:42 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303357 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/62/1576268.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_1576268
loop_
_publ_author_name
'Ordyszewska-Lach, Anna'
'Cieplińska, Kinga'
'Anusiewicz, Iwona'
'Chojnacki, Jarosław'
'Kaniewska-Laskowska, Kinga'
'Grubba, Rafał'
_publ_section_title
;
 A crystalline phosphorus-substituted borinium ion: double dihydrogen
 activation by an ambiphilic inorganic allene
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC07702H
_journal_year                    2025
_chemical_formula_moiety         'C16 Al F36 O4 -, C16 H36 B P2 +'
_chemical_formula_sum            'C32 H36 Al B F36 O4 P2'
_chemical_formula_weight         1268.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             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                 103.7260(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6622(2)
_cell_length_b                   20.3909(4)
_cell_length_c                   21.3006(3)
_cell_measurement_reflns_used    118433
_cell_measurement_temperature    120
_cell_measurement_theta_max      29.74
_cell_measurement_theta_min      1.83
_cell_volume                     4920.68(15)
_computing_cell_refinement
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection
;
X-Area WinXpose 2.0.29.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_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_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 714 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_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  0.0557
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            148945
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.390
_diffrn_reflns_theta_min         1.833
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.9584
_exptl_absorpt_correction_T_min  0.8689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens in: F. R. Ahmed (Editor), "Crystallographic Computing", Munksgaard,
Copenhagen (1970), 255 - 270. Afterwards scaling of reflection intensities was
performed within STOE LANA. J. Koziskova, F. Hahn, J. Richter, J. Kozisek, Acta
Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Finally a spherical absorption correction was done within STOE LANA.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2528
_exptl_crystal_size_rad          0.030
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         13372
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0581
_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)+(0.0801P)²+5.1317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9162
_reflns_number_total             13372
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc07702h2.cif
_cod_data_source_block           2_WCA
_cod_database_code               1576268
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13-C16 \\sim C13-C16A
 with sigma of 0.02
 C13-C14 \\sim C13-C14A
 with sigma of 0.02
 C13-C15 \\sim C13-C15A
 with sigma of 0.02
3. Others
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=
 Sof(H15F)=Sof(C16A)=Sof(H16D)=Sof(H16E)=Sof(H16F)=1-FVAR(1)
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
4.a Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C),
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C10(H10A,H10B,H10C), C4(H4A,H4B,H4C),
 C2(H2A,H2B,H2C), C16(H16A,H16B,H16C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
  C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C16A(H16D,H16E,H16F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.76886(6) 0.54045(3) 0.71990(3) 0.02720(14) Uani 1 1 d . . . . .
P2 P 0.12692(6) 0.77323(4) 0.54832(4) 0.04372(18) Uani 1 1 d . . . . .
P1 P -0.14055(6) 0.81582(4) 0.44622(5) 0.0510(2) Uani 1 1 d . . . . .
F4 F 0.70761(14) 0.40041(7) 0.66264(8) 0.0409(3) Uani 1 1 d . . . . .
F7 F 0.57076(14) 0.40873(8) 0.74809(8) 0.0439(4) Uani 1 1 d . . . . .
F8 F 0.48175(16) 0.50092(8) 0.74769(8) 0.0483(4) Uani 1 1 d . . . . .
F30 F 0.93476(15) 0.59073(8) 0.85337(8) 0.0492(4) Uani 1 1 d . . . . .
F1 F 0.48951(16) 0.54164(9) 0.56019(8) 0.0510(4) Uani 1 1 d . . . . .
F13 F 0.64152(16) 0.66289(8) 0.60896(8) 0.0505(4) Uani 1 1 d . . . . .
F10 F 0.91799(15) 0.72658(9) 0.75379(9) 0.0509(4) Uani 1 1 d . . . . .
O4 O 0.77340(14) 0.50435(8) 0.79414(8) 0.0313(3) Uani 1 1 d . . . . .
O2 O 0.78021(15) 0.62513(8) 0.72169(8) 0.0321(3) Uani 1 1 d . . . . .
F32 F 1.03020(14) 0.47505(9) 0.83214(9) 0.0506(4) Uani 1 1 d . . . . .
O1 O 0.63013(15) 0.52218(8) 0.67267(8) 0.0307(3) Uani 1 1 d . . . . .
F5 F 0.62021(17) 0.43051(9) 0.56701(8) 0.0539(4) Uani 1 1 d . . . . .
F2 F 0.37772(15) 0.54273(9) 0.62739(9) 0.0527(4) Uani 1 1 d . . . . .
F9 F 0.39354(15) 0.42022(9) 0.69071(10) 0.0538(4) Uani 1 1 d . . . . .
F31 F 0.90651(16) 0.39708(8) 0.80114(9) 0.0512(4) Uani 1 1 d . . . . .
F34 F 0.73957(16) 0.38911(9) 0.86909(9) 0.0520(4) Uani 1 1 d . . . . .
F6 F 0.53607(16) 0.36173(8) 0.61886(10) 0.0559(5) Uani 1 1 d . . . . .
F35 F 0.65587(16) 0.48011(10) 0.88232(9) 0.0552(5) Uani 1 1 d . . . . .
O3 O 0.88654(15) 0.51043(9) 0.69230(8) 0.0347(4) Uani 1 1 d . . . . .
F16 F 0.52074(15) 0.65294(9) 0.70079(11) 0.0581(5) Uani 1 1 d . . . . .
F26 F 0.79829(17) 0.56007(10) 0.57534(8) 0.0558(5) Uani 1 1 d . . . . .
F18 F 0.63143(16) 0.63701(9) 0.79783(9) 0.0557(5) Uani 1 1 d . . . . .
F11 F 0.77623(18) 0.79487(8) 0.74970(10) 0.0601(5) Uani 1 1 d . . . . .
F15 F 0.60715(17) 0.75809(9) 0.64366(9) 0.0571(5) Uani 1 1 d . . . . .
F12 F 0.81552(19) 0.72013(10) 0.82631(8) 0.0595(5) Uani 1 1 d . . . . .
F3 F 0.37794(16) 0.45872(9) 0.56568(10) 0.0615(5) Uani 1 1 d . . . . .
F33 F 0.98749(17) 0.40886(10) 0.90224(10) 0.0608(5) Uani 1 1 d . . . . .
F22 F 1.06181(17) 0.59329(11) 0.73574(9) 0.0601(5) Uani 1 1 d . . . . .
F28 F 0.97888(18) 0.53724(10) 0.94268(9) 0.0627(5) Uani 1 1 d . . . . .
F29 F 0.80721(19) 0.58237(10) 0.91143(9) 0.0634(5) Uani 1 1 d . . . . .
F14 F 0.78456(19) 0.73373(9) 0.63283(10) 0.0608(5) Uani 1 1 d . . . . .
F24 F 0.9693(2) 0.63677(10) 0.64530(11) 0.0649(5) Uani 1 1 d . . . . .
F36 F 0.80780(18) 0.44823(12) 0.95387(8) 0.0657(6) Uani 1 1 d . . . . .
F17 F 0.57692(18) 0.73487(9) 0.76673(10) 0.0620(5) Uani 1 1 d . . . . .
F25 F 0.9608(2) 0.55090(11) 0.54466(9) 0.0653(5) Uani 1 1 d . . . . .
F19 F 0.9932(2) 0.40507(10) 0.66549(12) 0.0727(6) Uani 1 1 d . . . . .
F21 F 1.1057(2) 0.45642(12) 0.61542(11) 0.0726(6) Uani 1 1 d . . . . .
F27 F 0.8604(2) 0.46464(12) 0.55837(11) 0.0735(6) Uani 1 1 d . . . . .
F23 F 1.13551(18) 0.58441(12) 0.65295(12) 0.0741(6) Uani 1 1 d . . . . .
F20 F 1.13038(19) 0.46757(14) 0.71935(11) 0.0823(8) Uani 1 1 d . . . . .
C21 C 0.7241(2) 0.68328(11) 0.72069(12) 0.0338(5) Uani 1 1 d . . . . .
C29 C 0.8402(2) 0.48777(13) 0.85302(12) 0.0349(5) Uani 1 1 d . . . . .
C17 C 0.5485(2) 0.47487(11) 0.65372(12) 0.0321(5) Uani 1 1 d . . . . .
C20 C 0.4978(2) 0.45095(13) 0.71070(13) 0.0389(5) Uani 1 1 d . . . . .
C25 C 0.9621(2) 0.51999(14) 0.65396(13) 0.0383(5) Uani 1 1 d . . . . .
C19 C 0.6034(2) 0.41587(13) 0.62524(13) 0.0380(5) Uani 1 1 d . . . . .
C31 C 0.9422(2) 0.44112(14) 0.84711(14) 0.0430(6) Uani 1 1 d . . . . .
C9 C 0.2358(3) 0.73185(15) 0.51154(14) 0.0435(6) Uani 1 1 d . . . . .
C18 C 0.4470(2) 0.50464(14) 0.60055(14) 0.0426(6) Uani 1 1 d . . . . .
C5 C -0.2630(3) 0.75626(15) 0.43428(14) 0.0458(6) Uani 1 1 d . . . . .
C30 C 0.8914(3) 0.55014(15) 0.89094(13) 0.0462(7) Uani 1 1 d . . . . .
C32 C 0.7598(3) 0.45056(16) 0.89001(13) 0.0464(7) Uani 1 1 d . . . . .
C13 C 0.1683(3) 0.81137(15) 0.62986(14) 0.0449(6) Uani 1 1 d D . . . .
C22 C 0.8091(3) 0.73242(15) 0.76256(16) 0.0488(7) Uani 1 1 d . . . . .
C23 C 0.6878(3) 0.70958(14) 0.65018(15) 0.0481(7) Uani 1 1 d . . . . .
C24 C 0.6106(3) 0.67746(15) 0.74676(16) 0.0490(7) Uani 1 1 d . . . . .
C1 C -0.1474(3) 0.88840(15) 0.39173(19) 0.0540(8) Uani 1 1 d . . . . .
C3 C -0.2605(3) 0.92634(17) 0.38879(17) 0.0541(8) Uani 1 1 d . . . . .
H3A H -0.261638 0.965632 0.362148 0.081 Uiso 1 1 calc GR . . . .
H3B H -0.264300 0.939271 0.432554 0.081 Uiso 1 1 calc GR . . . .
H3C H -0.328483 0.898622 0.369764 0.081 Uiso 1 1 calc GR . . . .
C27 C 1.0336(3) 0.58479(18) 0.67245(17) 0.0553(8) Uani 1 1 d . . . . .
C28 C 0.8944(3) 0.52475(18) 0.58210(16) 0.0542(8) Uani 1 1 d . . . . .
C26 C 1.0475(3) 0.46120(19) 0.66208(19) 0.0626(9) Uani 1 1 d . . . . .
C6 C -0.2140(3) 0.69326(16) 0.46981(19) 0.0610(9) Uani 1 1 d . . . . .
H6A H -0.152249 0.675242 0.450591 0.092 Uiso 1 1 calc GR . . . .
H6B H -0.277711 0.661119 0.466056 0.092 Uiso 1 1 calc GR . . . .
H6C H -0.180520 0.703095 0.515530 0.092 Uiso 1 1 calc GR . . . .
B1 B -0.0052(3) 0.79654(16) 0.49635(17) 0.0422(7) Uani 1 1 d . . . . .
C8 C -0.3608(3) 0.7834(2) 0.4620(2) 0.0723(11) Uani 1 1 d . . . . .
H8A H -0.328917 0.795690 0.507269 0.108 Uiso 1 1 calc GR . . . .
H8B H -0.422151 0.750001 0.459483 0.108 Uiso 1 1 calc GR . . . .
H8C H -0.394884 0.822161 0.437287 0.108 Uiso 1 1 calc GR . . . .
C11 C 0.2784(5) 0.6687(2) 0.5469(2) 0.0800(13) Uani 1 1 d . . . . .
H11A H 0.315207 0.678394 0.592306 0.120 Uiso 1 1 calc GR . . . .
H11B H 0.336352 0.647625 0.526858 0.120 Uiso 1 1 calc GR . . . .
H11C H 0.211267 0.639098 0.544548 0.120 Uiso 1 1 calc GR . . . .
C7 C -0.3083(5) 0.7414(2) 0.36173(19) 0.0882(15) Uani 1 1 d . . . . .
H7A H -0.348122 0.780289 0.339657 0.132 Uiso 1 1 calc GR . . . .
H7B H -0.364074 0.704731 0.356046 0.132 Uiso 1 1 calc GR . . . .
H7C H -0.241585 0.729867 0.343301 0.132 Uiso 1 1 calc GR . . . .
C12 C 0.1754(4) 0.7182(3) 0.44151(17) 0.0860(15) Uani 1 1 d . . . . .
H12A H 0.104017 0.692072 0.439575 0.129 Uiso 1 1 calc GR . . . .
H12B H 0.229175 0.693819 0.421041 0.129 Uiso 1 1 calc GR . . . .
H12C H 0.153793 0.759735 0.418688 0.129 Uiso 1 1 calc GR . . . .
C10 C 0.3410(4) 0.7774(3) 0.5134(3) 0.0932(16) Uani 1 1 d . . . . .
H10A H 0.313231 0.818108 0.490229 0.140 Uiso 1 1 calc GR . . . .
H10B H 0.397448 0.755721 0.492716 0.140 Uiso 1 1 calc GR . . . .
H10C H 0.379672 0.787625 0.558395 0.140 Uiso 1 1 calc GR . . . .
C4 C -0.1436(5) 0.8658(2) 0.3232(2) 0.0908(16) Uani 1 1 d . . . . .
H4A H -0.217329 0.843253 0.303117 0.136 Uiso 1 1 calc GR . . . .
H4B H -0.076947 0.835842 0.325765 0.136 Uiso 1 1 calc GR . . . .
H4C H -0.133974 0.904103 0.297037 0.136 Uiso 1 1 calc GR . . . .
C2 C -0.0404(4) 0.9302(2) 0.4212(4) 0.135(3) Uani 1 1 d . . . . .
H2A H -0.039196 0.968864 0.394031 0.202 Uiso 1 1 calc GR . . . .
H2B H 0.031641 0.904489 0.423908 0.202 Uiso 1 1 calc GR . . . .
H2C H -0.044561 0.944173 0.464593 0.202 Uiso 1 1 calc GR . . . .
C16 C 0.0560(5) 0.8136(4) 0.6550(3) 0.077(2) Uani 0.738(8) 1 d D . P A 1
H16A H -0.001159 0.843305 0.627990 0.116 Uiso 0.738(8) 1 calc GR . P A 1
H16B H 0.075208 0.829453 0.699709 0.116 Uiso 0.738(8) 1 calc GR . P A 1
H16C H 0.022062 0.769509 0.653401 0.116 Uiso 0.738(8) 1 calc GR . P A 1
C14 C 0.2158(6) 0.8793(2) 0.6242(3) 0.0690(17) Uani 0.738(8) 1 d D . P A 1
H14A H 0.286072 0.876471 0.606659 0.103 Uiso 0.738(8) 1 calc GR . P A 1
H14B H 0.236773 0.899776 0.667033 0.103 Uiso 0.738(8) 1 calc GR . P A 1
H14C H 0.155419 0.905722 0.595308 0.103 Uiso 0.738(8) 1 calc GR . P A 1
C15 C 0.2586(6) 0.7690(3) 0.6762(2) 0.076(2) Uani 0.738(8) 1 d D . P A 1
H15A H 0.230515 0.723529 0.674111 0.114 Uiso 0.738(8) 1 calc GR . P A 1
H15B H 0.268884 0.785531 0.720391 0.114 Uiso 0.738(8) 1 calc GR . P A 1
H15C H 0.334348 0.770614 0.663869 0.114 Uiso 0.738(8) 1 calc GR . P A 1
C14A C 0.2850(15) 0.8475(10) 0.6409(10) 0.084(5) Uiso 0.262(8) 1 d D . P A 2
H14D H 0.348075 0.816300 0.639176 0.126 Uiso 0.262(8) 1 calc GR . P A 2
H14E H 0.301789 0.868646 0.683438 0.126 Uiso 0.262(8) 1 calc GR . P A 2
H14F H 0.280453 0.880854 0.607323 0.126 Uiso 0.262(8) 1 calc GR . P A 2
C15A C 0.170(2) 0.7584(9) 0.6769(9) 0.085(5) Uiso 0.262(8) 1 d D . P A 2
H15D H 0.096932 0.733077 0.664682 0.128 Uiso 0.262(8) 1 calc GR . P A 2
H15E H 0.177711 0.777237 0.720029 0.128 Uiso 0.262(8) 1 calc GR . P A 2
H15F H 0.237660 0.729423 0.677489 0.128 Uiso 0.262(8) 1 calc GR . P A 2
C16A C 0.0667(14) 0.8590(9) 0.6329(9) 0.077(5) Uiso 0.262(8) 1 d D . P A 2
H16D H 0.068966 0.896632 0.604550 0.116 Uiso 0.262(8) 1 calc GR . P A 2
H16E H 0.075744 0.874374 0.677386 0.116 Uiso 0.262(8) 1 calc GR . P A 2
H16F H -0.009051 0.836284 0.618609 0.116 Uiso 0.262(8) 1 calc GR . 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -3 0 0.0740
1 3 0 0.0620
-1 0 4 0.0750
1 0 -5 0.1030
3 -2 -4 0.0830
-3 2 4 0.0730
4 -3 1 0.0670
-2 -1 -3 0.0770
3 2 4 0.0720
-1 4 -3 0.1020
1 4 4 0.0680
0 4 1 0.0710
-1 -6 -5 0.0850
-2 4 1 0.0680
0 -3 4 0.0950
-3 -3 4 0.0790
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
O2 Al1 O4 114.69(9) . . ?
O1 Al1 O4 105.12(9) . . ?
O1 Al1 O2 106.47(8) . . ?
O3 Al1 O4 107.76(9) . . ?
O3 Al1 O2 107.34(9) . . ?
O3 Al1 O1 115.73(9) . . ?
C9 P2 C13 122.34(14) . . ?
B1 P2 C9 116.75(15) . . ?
B1 P2 C13 118.40(15) . . ?
C5 P1 C1 121.15(14) . . ?
B1 P1 C5 119.93(15) . . ?
B1 P1 C1 117.48(15) . . ?
C29 O4 Al1 146.90(17) . . ?
C21 O2 Al1 147.16(16) . . ?
C17 O1 Al1 145.53(15) . . ?
C25 O3 Al1 147.10(17) . . ?
O2 C21 C22 108.7(2) . . ?
O2 C21 C23 109.7(2) . . ?
O2 C21 C24 112.1(2) . . ?
C22 C21 C23 109.0(2) . . ?
C22 C21 C24 109.2(2) . . ?
C23 C21 C24 108.1(2) . . ?
O4 C29 C31 111.2(2) . . ?
O4 C29 C30 110.1(2) . . ?
O4 C29 C32 107.9(2) . . ?
C31 C29 C32 107.9(2) . . ?
C30 C29 C31 109.8(2) . . ?
C30 C29 C32 109.9(2) . . ?
O1 C17 C20 111.4(2) . . ?
O1 C17 C19 110.1(2) . . ?
O1 C17 C18 107.48(19) . . ?
C20 C17 C19 109.4(2) . . ?
C20 C17 C18 109.1(2) . . ?
C19 C17 C18 109.3(2) . . ?
F7 C20 F9 106.8(2) . . ?
F7 C20 C17 111.3(2) . . ?
F8 C20 F7 107.5(2) . . ?
F8 C20 F9 107.6(2) . . ?
F8 C20 C17 110.9(2) . . ?
F9 C20 C17 112.5(2) . . ?
O3 C25 C27 110.8(2) . . ?
O3 C25 C28 110.7(2) . . ?
O3 C25 C26 108.4(2) . . ?
C28 C25 C27 108.2(3) . . ?
C26 C25 C27 109.8(3) . . ?
C26 C25 C28 108.9(3) . . ?
F4 C19 F5 107.2(2) . . ?
F4 C19 F6 107.2(2) . . ?
F4 C19 C17 110.8(2) . . ?
F5 C19 F6 107.5(2) . . ?
F5 C19 C17 110.8(2) . . ?
F6 C19 C17 113.0(2) . . ?
F32 C31 F33 107.3(2) . . ?
F32 C31 C29 110.4(2) . . ?
F31 C31 F32 107.4(2) . . ?
F31 C31 F33 107.8(2) . . ?
F31 C31 C29 111.4(2) . . ?
F33 C31 C29 112.4(2) . . ?
C11 C9 P2 110.8(2) . . ?
C11 C9 C12 110.7(3) . . ?
C11 C9 C10 109.7(3) . . ?
C12 C9 P2 107.2(2) . . ?
C12 C9 C10 108.6(4) . . ?
C10 C9 P2 109.8(3) . . ?
F1 C18 F2 107.6(2) . . ?
F1 C18 F3 107.9(2) . . ?
F1 C18 C17 111.0(2) . . ?
F2 C18 C17 110.3(2) . . ?
F3 C18 F2 107.3(2) . . ?
F3 C18 C17 112.6(2) . . ?
C6 C5 P1 107.3(2) . . ?
C6 C5 C7 109.3(3) . . ?
C8 C5 P1 109.7(2) . . ?
C8 C5 C6 110.1(3) . . ?
C8 C5 C7 110.7(3) . . ?
C7 C5 P1 109.7(2) . . ?
F30 C30 F28 107.0(2) . . ?
F30 C30 F29 107.7(3) . . ?
F30 C30 C29 110.6(2) . . ?
F28 C30 C29 113.1(2) . . ?
F29 C30 F28 107.6(2) . . ?
F29 C30 C29 110.6(2) . . ?
F34 C32 F36 107.7(2) . . ?
F34 C32 C29 111.7(2) . . ?
F35 C32 F34 107.5(2) . . ?
F35 C32 F36 106.8(2) . . ?
F35 C32 C29 111.0(2) . . ?
F36 C32 C29 111.9(2) . . ?
C16 C13 P2 106.6(3) . . ?
C14 C13 P2 109.2(3) . . ?
C14 C13 C16 111.2(4) . . ?
C14 C13 C15 111.2(4) . . ?
C15 C13 P2 110.7(3) . . ?
C15 C13 C16 107.9(4) . . ?
C14A C13 P2 111.9(8) . . ?
C14A C13 C16A 110.9(11) . . ?
C15A C13 P2 106.7(8) . . ?
C15A C13 C14A 112.5(12) . . ?
C15A C13 C16A 108.8(11) . . ?
C16A C13 P2 105.7(7) . . ?
F10 C22 F11 107.0(3) . . ?
F10 C22 F12 107.1(2) . . ?
F10 C22 C21 111.4(2) . . ?
F11 C22 F12 108.9(2) . . ?
F11 C22 C21 112.8(2) . . ?
F12 C22 C21 109.5(2) . . ?
F13 C23 F15 107.2(2) . . ?
F13 C23 F14 108.4(3) . . ?
F13 C23 C21 111.6(2) . . ?
F15 C23 F14 108.0(2) . . ?
F15 C23 C21 112.1(2) . . ?
F14 C23 C21 109.5(2) . . ?
F16 C24 C21 110.5(2) . . ?
F18 C24 F16 108.7(3) . . ?
F18 C24 C21 109.3(2) . . ?
F17 C24 F16 108.6(2) . . ?
F17 C24 F18 106.9(3) . . ?
F17 C24 C21 112.7(2) . . ?
C3 C1 P1 109.7(2) . . ?
C3 C1 C4 109.5(3) . . ?
C3 C1 C2 110.6(4) . . ?
C4 C1 P1 110.2(2) . . ?
C2 C1 P1 106.1(3) . . ?
C2 C1 C4 110.7(4) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
F22 C27 F24 108.3(3) . . ?
F22 C27 F23 106.9(3) . . ?
F22 C27 C25 110.9(3) . . ?
F24 C27 F23 108.3(3) . . ?
F24 C27 C25 110.4(3) . . ?
F23 C27 C25 111.9(3) . . ?
F26 C28 F25 108.3(3) . . ?
F26 C28 F27 106.9(3) . . ?
F26 C28 C25 111.4(2) . . ?
F25 C28 F27 107.3(3) . . ?
F25 C28 C25 112.3(3) . . ?
F27 C28 C25 110.4(3) . . ?
F19 C26 F21 108.3(3) . . ?
F19 C26 F20 106.2(3) . . ?
F19 C26 C25 112.1(3) . . ?
F21 C26 F20 107.1(3) . . ?
F21 C26 C25 113.7(3) . . ?
F20 C26 C25 109.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P1 B1 P2 176.6(2) . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14A H14D 109.5 . . ?
C13 C14A H14E 109.5 . . ?
C13 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13 C15A H15D 109.5 . . ?
C13 C15A H15E 109.5 . . ?
C13 C15A H15F 109.5 . . ?
H15D C15A H15E 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13 C16A H16D 109.5 . . ?
C13 C16A H16E 109.5 . . ?
C13 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
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
Al1 O4 1.7337(17) . ?
Al1 O2 1.7314(18) . ?
Al1 O1 1.7310(17) . ?
Al1 O3 1.7282(18) . ?
P2 C9 1.847(3) . ?
P2 C13 1.859(3) . ?
P2 B1 1.736(3) . ?
P1 C5 1.846(3) . ?
P1 C1 1.871(3) . ?
P1 B1 1.728(3) . ?
F4 C19 1.324(3) . ?
F7 C20 1.334(3) . ?
F8 C20 1.328(3) . ?
F30 C30 1.332(4) . ?
F1 C18 1.325(3) . ?
F13 C23 1.320(3) . ?
F10 C22 1.332(4) . ?
O4 C29 1.353(3) . ?
O2 C21 1.352(3) . ?
F32 C31 1.338(3) . ?
O1 C17 1.348(3) . ?
F5 C19 1.335(3) . ?
F2 C18 1.343(4) . ?
F9 C20 1.344(3) . ?
F31 C31 1.321(4) . ?
F34 C32 1.332(4) . ?
F6 C19 1.343(3) . ?
F35 C32 1.328(4) . ?
O3 C25 1.351(3) . ?
F16 C24 1.349(4) . ?
F26 C28 1.311(4) . ?
F18 C24 1.341(4) . ?
F11 C22 1.339(3) . ?
F15 C23 1.349(4) . ?
F12 C22 1.365(4) . ?
F3 C18 1.339(3) . ?
F33 C31 1.340(3) . ?
F22 C27 1.321(4) . ?
F28 C30 1.339(3) . ?
F29 C30 1.337(4) . ?
F14 C23 1.360(4) . ?
F24 C27 1.347(4) . ?
F36 C32 1.343(3) . ?
F17 C24 1.336(3) . ?
F25 C28 1.347(4) . ?
F19 C26 1.318(5) . ?
F21 C26 1.334(4) . ?
F27 C28 1.349(4) . ?
F23 C27 1.349(4) . ?
F20 C26 1.371(5) . ?
C21 C22 1.537(4) . ?
C21 C23 1.556(4) . ?
C21 C24 1.557(4) . ?
C29 C31 1.551(4) . ?
C29 C30 1.548(4) . ?
C29 C32 1.558(4) . ?
C17 C20 1.549(4) . ?
C17 C19 1.552(4) . ?
C17 C18 1.554(3) . ?
C25 C27 1.562(4) . ?
C25 C28 1.550(4) . ?
C25 C26 1.541(4) . ?
C9 C11 1.516(4) . ?
C9 C12 1.517(5) . ?
C9 C10 1.532(5) . ?
C5 C6 1.532(5) . ?
C5 C8 1.508(5) . ?
C5 C7 1.540(5) . ?
C13 C16 1.529(6) . ?
C13 C14 1.506(5) . ?
C13 C15 1.529(6) . ?
C13 C14A 1.515(14) . ?
C13 C15A 1.471(14) . ?
C13 C16A 1.546(14) . ?
C1 C3 1.517(4) . ?
C1 C4 1.542(6) . ?
C1 C2 1.518(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
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
Al1 O4 C29 C31 -59.4(4) . . . . ?
Al1 O4 C29 C30 62.5(4) . . . . ?
Al1 O4 C29 C32 -177.6(2) . . . . ?
Al1 O2 C21 C22 146.7(3) . . . . ?
Al1 O2 C21 C23 -94.2(3) . . . . ?
Al1 O2 C21 C24 26.0(4) . . . . ?
Al1 O1 C17 C20 66.5(3) . . . . ?
Al1 O1 C17 C19 -55.0(4) . . . . ?
Al1 O1 C17 C18 -174.0(2) . . . . ?
Al1 O3 C25 C27 58.6(4) . . . . ?
Al1 O3 C25 C28 -61.5(4) . . . . ?
Al1 O3 C25 C26 179.1(3) . . . . ?
O4 Al1 O2 C21 -83.7(3) . . . . ?
O4 Al1 O1 C17 -46.0(3) . . . . ?
O4 Al1 O3 C25 -156.3(3) . . . . ?
O4 C29 C31 F32 78.7(3) . . . . ?
O4 C29 C31 F31 -40.5(3) . . . . ?
O4 C29 C31 F33 -161.5(2) . . . . ?
O4 C29 C30 F30 -45.6(3) . . . . ?
O4 C29 C30 F28 -165.5(2) . . . . ?
O4 C29 C30 F29 73.6(3) . . . . ?
O4 C29 C32 F34 76.5(3) . . . . ?
O4 C29 C32 F35 -43.4(3) . . . . ?
O4 C29 C32 F36 -162.7(2) . . . . ?
O2 Al1 O4 C29 -72.9(3) . . . . ?
O2 Al1 O1 C17 -168.1(3) . . . . ?
O2 Al1 O3 C25 -32.3(3) . . . . ?
O2 C21 C22 F10 40.9(3) . . . . ?
O2 C21 C22 F11 161.3(2) . . . . ?
O2 C21 C22 F12 -77.4(3) . . . . ?
O2 C21 C23 F13 44.3(3) . . . . ?
O2 C21 C23 F15 164.5(2) . . . . ?
O2 C21 C23 F14 -75.6(3) . . . . ?
O2 C21 C24 F16 -79.7(3) . . . . ?
O2 C21 C24 F18 39.9(3) . . . . ?
O2 C21 C24 F17 158.6(2) . . . . ?
O1 Al1 O4 C29 170.5(3) . . . . ?
O1 Al1 O2 C21 32.1(3) . . . . ?
O1 Al1 O3 C25 86.4(3) . . . . ?
O1 C17 C20 F7 -79.7(3) . . . . ?
O1 C17 C20 F8 39.9(3) . . . . ?
O1 C17 C20 F9 160.4(2) . . . . ?
O1 C17 C19 F4 45.6(3) . . . . ?
O1 C17 C19 F5 -73.2(3) . . . . ?
O1 C17 C19 F6 166.0(2) . . . . ?
O1 C17 C18 F1 41.5(3) . . . . ?
O1 C17 C18 F2 -77.6(3) . . . . ?
O1 C17 C18 F3 162.5(2) . . . . ?
O3 Al1 O4 C29 46.5(3) . . . . ?
O3 Al1 O2 C21 156.6(3) . . . . ?
O3 Al1 O1 C17 72.7(3) . . . . ?
O3 C25 C27 F22 38.4(3) . . . . ?
O3 C25 C27 F24 -81.7(3) . . . . ?
O3 C25 C27 F23 157.6(3) . . . . ?
O3 C25 C28 F26 42.0(4) . . . . ?
O3 C25 C28 F25 163.8(2) . . . . ?
O3 C25 C28 F27 -76.6(3) . . . . ?
O3 C25 C26 F19 40.5(4) . . . . ?
O3 C25 C26 F21 163.7(3) . . . . ?
O3 C25 C26 F20 -76.9(3) . . . . ?
C20 C17 C19 F4 -77.1(3) . . . . ?
C20 C17 C19 F5 164.1(2) . . . . ?
C20 C17 C19 F6 43.3(3) . . . . ?
C20 C17 C18 F1 162.4(2) . . . . ?
C20 C17 C18 F2 43.3(3) . . . . ?
C20 C17 C18 F3 -76.5(3) . . . . ?
C19 C17 C20 F7 42.2(3) . . . . ?
C19 C17 C20 F8 161.8(2) . . . . ?
C19 C17 C20 F9 -77.7(3) . . . . ?
C19 C17 C18 F1 -78.0(3) . . . . ?
C19 C17 C18 F2 162.9(2) . . . . ?
C19 C17 C18 F3 43.0(3) . . . . ?
C31 C29 C30 F30 77.3(3) . . . . ?
C31 C29 C30 F28 -42.7(3) . . . . ?
C31 C29 C30 F29 -163.6(2) . . . . ?
C31 C29 C32 F34 -43.7(3) . . . . ?
C31 C29 C32 F35 -163.7(2) . . . . ?
C31 C29 C32 F36 77.1(3) . . . . ?
C9 P2 C13 C16 -156.4(4) . . . . ?
C9 P2 C13 C14 83.3(3) . . . . ?
C9 P2 C13 C15 -39.4(4) . . . . ?
C9 P2 C13 C14A 40.7(9) . . . . ?
C9 P2 C13 C15A -82.8(10) . . . . ?
C9 P2 C13 C16A 161.5(8) . . . . ?
C18 C17 C20 F7 161.8(2) . . . . ?
C18 C17 C20 F8 -78.6(3) . . . . ?
C18 C17 C20 F9 41.9(3) . . . . ?
C18 C17 C19 F4 163.5(2) . . . . ?
C18 C17 C19 F5 44.6(3) . . . . ?
C18 C17 C19 F6 -76.1(3) . . . . ?
C5 P1 C1 C3 53.3(3) . . . . ?
C5 P1 C1 C4 -67.3(3) . . . . ?
C5 P1 C1 C2 172.8(4) . . . . ?
C30 C29 C31 F32 -43.4(3) . . . . ?
C30 C29 C31 F31 -162.6(2) . . . . ?
C30 C29 C31 F33 76.3(3) . . . . ?
C30 C29 C32 F34 -163.4(2) . . . . ?
C30 C29 C32 F35 76.7(3) . . . . ?
C30 C29 C32 F36 -42.6(3) . . . . ?
C32 C29 C31 F32 -163.1(2) . . . . ?
C32 C29 C31 F31 77.6(3) . . . . ?
C32 C29 C31 F33 -43.4(3) . . . . ?
C32 C29 C30 F30 -164.2(2) . . . . ?
C32 C29 C30 F28 75.8(3) . . . . ?
C32 C29 C30 F29 -45.0(3) . . . . ?
C13 P2 C9 C11 69.2(3) . . . . ?
C13 P2 C9 C12 -169.9(3) . . . . ?
C13 P2 C9 C10 -52.1(3) . . . . ?
C22 C21 C23 F13 163.2(2) . . . . ?
C22 C21 C23 F15 -76.6(3) . . . . ?
C22 C21 C23 F14 43.2(3) . . . . ?
C22 C21 C24 F16 159.9(2) . . . . ?
C22 C21 C24 F18 -80.6(3) . . . . ?
C22 C21 C24 F17 38.2(3) . . . . ?
C23 C21 C22 F10 -78.7(3) . . . . ?
C23 C21 C22 F11 41.7(3) . . . . ?
C23 C21 C22 F12 163.1(2) . . . . ?
C23 C21 C24 F16 41.4(3) . . . . ?
C23 C21 C24 F18 161.0(2) . . . . ?
C23 C21 C24 F17 -80.3(3) . . . . ?
C24 C21 C22 F10 163.5(2) . . . . ?
C24 C21 C22 F11 -76.2(3) . . . . ?
C24 C21 C22 F12 45.2(3) . . . . ?
C24 C21 C23 F13 -78.2(3) . . . . ?
C24 C21 C23 F15 42.0(3) . . . . ?
C24 C21 C23 F14 161.8(2) . . . . ?
C1 P1 C5 C6 160.9(2) . . . . ?
C1 P1 C5 C8 -79.5(3) . . . . ?
C1 P1 C5 C7 42.3(4) . . . . ?
C27 C25 C28 F26 -79.6(3) . . . . ?
C27 C25 C28 F25 42.2(3) . . . . ?
C27 C25 C28 F27 161.8(3) . . . . ?
C27 C25 C26 F19 161.7(3) . . . . ?
C27 C25 C26 F21 -75.1(4) . . . . ?
C27 C25 C26 F20 44.3(3) . . . . ?
C28 C25 C27 F22 159.9(3) . . . . ?
C28 C25 C27 F24 39.9(3) . . . . ?
C28 C25 C27 F23 -80.8(3) . . . . ?
C28 C25 C26 F19 -80.0(3) . . . . ?
C28 C25 C26 F21 43.2(4) . . . . ?
C28 C25 C26 F20 162.6(3) . . . . ?
C26 C25 C27 F22 -81.4(3) . . . . ?
C26 C25 C27 F24 158.6(2) . . . . ?
C26 C25 C27 F23 37.9(4) . . . . ?
C26 C25 C28 F26 161.2(3) . . . . ?
C26 C25 C28 F25 -77.1(3) . . . . ?
C26 C25 C28 F27 42.6(3) . . . . ?
B1 P2 C9 C11 -129.1(3) . . . . ?
B1 P2 C9 C12 -8.2(3) . . . . ?
B1 P2 C9 C10 109.6(3) . . . . ?
B1 P2 C13 C16 42.2(4) . . . . ?
B1 P2 C13 C14 -78.1(3) . . . . ?
B1 P2 C13 C15 159.2(4) . . . . ?
B1 P2 C13 C14A -120.7(9) . . . . ?
B1 P2 C13 C15A 115.8(10) . . . . ?
B1 P2 C13 C16A 0.1(9) . . . . ?
B1 P1 C5 C6 -5.1(3) . . . . ?
B1 P1 C5 C8 114.5(3) . . . . ?
B1 P1 C5 C7 -123.7(3) . . . . ?
B1 P1 C1 C3 -140.4(2) . . . . ?
B1 P1 C1 C4 99.0(3) . . . . ?
B1 P1 C1 C2 -20.9(4) . . . . ?
