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#$Date: 2025-03-04 22:02:46 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/74/7717444.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_7717444
loop_
_publ_author_name
'Wojnowski, Tomasz'
'Ordyszewska, Anna'
'Halenka, Hanna'
'Anusiewicz, Iwona'
'Chojnacki, Jarosław'
'Kaniewska-Laskowska, Kinga'
'Grubba, Rafał'
_publ_section_title
;
 Activation of small molecules by ambiphilic NHC-stabilized
 phosphinoborenium cation: formation of boreniums with B-O-C, B-O-B, and
 B-O-P structural motifs.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              290
_journal_page_last               297
_journal_paper_doi               10.1039/d4dt02656j
_journal_volume                  54
_journal_year                    2024
_chemical_formula_moiety         'C21 H43 B N3 P, Al C16 F36 O4, 0.5[C6H14]'
_chemical_formula_sum            'C40 H50 Al B F36 N3 O4 P'
_chemical_formula_weight         1389.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-07-02
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-07-03 deposited with the CCDC.	2024-11-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.993(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.8857(5)
_cell_length_b                   10.4808(3)
_cell_length_c                   26.6399(6)
_cell_measurement_reflns_used    53026
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.46
_cell_measurement_theta_min      3.11
_cell_volume                     5632.9(3)
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_details
;
 570 frames, detector distance = 48 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            22952
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        62.796
_diffrn_reflns_theta_max         62.796
_diffrn_reflns_theta_min         3.114
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.6961
_exptl_absorpt_correction_T_min  0.1509
_exptl_absorpt_correction_type   multi-scan
_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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             2800
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     918
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     291
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0971
_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)+(0.1139P)²+21.3678P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2497
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7684
_reflns_number_total             8669
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt02656j2.cif
_cod_data_source_block           1_WCA
_cod_depositor_comments
'Adding full bibliography for 7717444--7717448.cif.'
_cod_database_code               7717444
_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   0.758
_shelx_estimated_absorpt_t_min   0.481
_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
 F1-C23 \\sim F1A-C23A \\sim F2-C23 \\sim F2A-C23A \\sim F3-C23 \\sim F3A-C23A
 with sigma of 0.02
 F4-C24 \\sim F4A-C24A \\sim F5-C24 \\sim F5A-C24A \\sim F6-C24 \\sim F6A-C24A
 with sigma of 0.02
 F7-C25 \\sim F7A-C25A \\sim F8-C25 \\sim F8A-C25A \\sim F9-C25 \\sim F9A-C25A
 with sigma of 0.02
 C22-C23 \\sim C22A-C23A \\sim C22-C24 \\sim C22A-C24A \\sim C22-C25 \\sim
C22A-C25A
 with sigma of 0.02
 C23A-C24A \\sim C24A-C25A \\sim C25A-C23A
 with sigma of 0.02
 C23-C24 \\sim C24-C25 \\sim C25-C23
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 F1-C22 \\sim F1A-C22A
 with sigma of 0.04
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 F2-C22 \\sim F2A-C22A
 with sigma of 0.04
 F3-C22 \\sim F3A-C22A
 with sigma of 0.04
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C22 \\sim F4A-C22A
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C22 \\sim F5A-C22A
 with sigma of 0.04
 F6-C22 \\sim F6A-C22A
 with sigma of 0.04
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C22 \\sim F7A-C22A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C22 \\sim F8A-C22A
 with sigma of 0.04
 F9-C22 \\sim F9A-C22A
 with sigma of 0.04
 F10-C27 \\sim F10A-C27A \\sim F11-C27 \\sim F11A-C27A \\sim F12-C27 \\sim
F12A-C27A
 with sigma of 0.02
 F13-C28 \\sim F13A-C28A \\sim F14-C28 \\sim F14A-C28A \\sim F15-C28 \\sim
F15A-C28A
 with sigma of 0.02
 F16-C29 \\sim F16A-C29A \\sim F17-C29 \\sim F17A-C29A \\sim F18-C29 \\sim
F18A-C29A
 with sigma of 0.02
 C26-C27 \\sim C26-C27A \\sim C26-C28 \\sim C26-C28A \\sim C26-C29 \\sim
C26-C29A
 with sigma of 0.02
 C27-C28 \\sim C28-C29 \\sim C29-C27 \\sim C27A-C28A \\sim C28A-C29A \\sim
C29A-C27A
 with sigma of 0.02
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C26 \\sim F10A-C26
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C26 \\sim F11A-C26
 with sigma of 0.04
 F12-C26 \\sim F12A-C26
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C26 \\sim F13A-C26
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C26 \\sim F14A-C26
 with sigma of 0.04
 F15-C26 \\sim F15A-C26
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A \\sim F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F16-C26 \\sim F16A-C26
 with sigma of 0.04
 F17-C26 \\sim F17A-C26
 with sigma of 0.04
 F18-C26 \\sim F18A-C26
 with sigma of 0.04
 F28-C35 \\sim F28A-C35A \\sim F29-C35 \\sim F29A-C35A \\sim F30-C35 \\sim
F30A-C35A
 with sigma of 0.02
 F31-C36 \\sim F31A-C36A \\sim F32-C36 \\sim F32A-C36A \\sim F33-C36 \\sim
F33A-C36A
 with sigma of 0.02
 C34-C36 \\sim C34-C36A
 with sigma of 0.02
 F31A-F32A \\sim F32A-F33A \\sim F33A-F31A \\sim F31-F32 \\sim F32-F33 \\sim
F33-F31
 with sigma of 0.04
 F34-C37 \\sim F34A-C37A
 with sigma of 0.02
 F35-C37 \\sim F35A-C37A
 with sigma of 0.02
 F36-C37 \\sim F36A-C37A
 with sigma of 0.02
 C34-C37 \\sim C34-C37A
 with sigma of 0.02
 F34-F35 \\sim F34A-F35A \\sim F34-F36 \\sim F34A-F36A \\sim F35-F36 \\sim
F35A-F36A
 with sigma of 0.04
 F34-C34 \\sim F34A-C34 \\sim F35-C34 \\sim F35A-C34 \\sim F36-C34 \\sim
F36A-C34
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
F16 \\sim F17 \\sim F18: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.008 within 3A
C22 \\sim C22A: within 2A with sigma of 0.004 and sigma for terminal atoms of
0.008 within 2A
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(O1A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F8)=Sof(F9)=
 Sof(O1)=Sof(C22)=Sof(C23)=Sof(C24)=Sof(C25)=FVAR(1)
 Sof(F10A)=Sof(F11A)=Sof(F12A)=Sof(F13A)=Sof(F14A)=Sof(F15A)=Sof(F16A)=
 Sof(F17A)=Sof(F18A)=Sof(C27A)=Sof(C28A)=Sof(C29A)=1-FVAR(2)
 Sof(F10)=Sof(F11)=Sof(F12)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F16)=Sof(F17)=
 Sof(F18)=Sof(C27)=Sof(C28)=Sof(C29)=FVAR(2)
 Sof(C35A)=Sof(F28A)=Sof(F29A)=Sof(F30A)=Sof(C36A)=Sof(F31A)=Sof(F32A)=
 Sof(F33A)=Sof(C37A)=Sof(F34A)=Sof(F35A)=Sof(F36A)=1-FVAR(3)
 Sof(F28)=Sof(F29)=Sof(F30)=Sof(F31)=Sof(F32)=Sof(F33)=Sof(F34)=Sof(F35)=
 Sof(F36)=Sof(C35)=Sof(C36)=Sof(C37)=FVAR(3)
 Fixed Uiso: C23A(0.088) C25A(0.088) C36A(0.06) F34A(0.06)
5.a Ternary CH refined with riding coordinates:
 C8(H8)
5.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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
P1 P 0.66113(5) 0.72970(11) 0.26157(4) 0.0329(3) Uani 1 1 d . . . . .
N1 N 0.50588(18) 0.9111(3) 0.28711(13) 0.0315(8) Uani 1 1 d . . . . .
N2 N 0.53652(17) 0.7847(3) 0.35207(12) 0.0285(8) Uani 1 1 d . . . . .
N3 N 0.53402(17) 0.5950(4) 0.24740(14) 0.0333(8) Uani 1 1 d . . . . .
C1 C 0.5356(2) 0.7985(4) 0.30141(15) 0.0279(9) Uani 1 1 d . . . . .
C2 C 0.4882(2) 0.9695(4) 0.32861(16) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.5076(2) 0.8890(4) 0.36970(16) 0.0303(9) Uani 1 1 d . . . . .
C4 C 0.4896(3) 0.9647(5) 0.23473(17) 0.0433(12) Uani 1 1 d . . . . .
H4A H 0.504491 0.906332 0.211343 0.065 Uiso 1 1 calc R U . . .
H4B H 0.511736 1.047283 0.235253 0.065 Uiso 1 1 calc R U . . .
H4C H 0.441482 0.976479 0.222441 0.065 Uiso 1 1 calc R U . . .
C5 C 0.4537(3) 1.0946(5) 0.3234(2) 0.0472(12) Uani 1 1 d . . . . .
H5A H 0.482133 1.160368 0.314354 0.071 Uiso 1 1 calc R U . . .
H5B H 0.444066 1.116730 0.356462 0.071 Uiso 1 1 calc R U . . .
H5C H 0.412164 1.089188 0.296069 0.071 Uiso 1 1 calc R U . . .
C6 C 0.5009(2) 0.8985(5) 0.42368(17) 0.0404(11) Uani 1 1 d . . . . .
H6A H 0.476760 0.823995 0.431416 0.061 Uiso 1 1 calc R U . . .
H6B H 0.476466 0.976337 0.427294 0.061 Uiso 1 1 calc R U . . .
H6C H 0.545020 0.901472 0.447972 0.061 Uiso 1 1 calc R U . . .
C7 C 0.5609(2) 0.6735(4) 0.38449(17) 0.0372(10) Uani 1 1 d . . . . .
H7A H 0.524709 0.636265 0.396783 0.056 Uiso 1 1 calc R U . . .
H7B H 0.596774 0.699628 0.414370 0.056 Uiso 1 1 calc R U . . .
H7C H 0.577718 0.610023 0.364054 0.056 Uiso 1 1 calc R U . . .
C8 C 0.5652(2) 0.4905(5) 0.2232(2) 0.0415(11) Uani 1 1 d . . . . .
H8 H 0.608656 0.524618 0.219888 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5814(4) 0.3753(6) 0.2592(3) 0.075(2) Uani 1 1 d . . . . .
H9A H 0.540123 0.334897 0.261975 0.113 Uiso 1 1 calc R U . . .
H9B H 0.606866 0.403149 0.293759 0.113 Uiso 1 1 calc R U . . .
H9C H 0.607588 0.313927 0.245159 0.113 Uiso 1 1 calc R U . . .
C10 C 0.5258(3) 0.4536(7) 0.1682(3) 0.0711(19) Uani 1 1 d . . . . .
H10A H 0.487220 0.402513 0.170161 0.107 Uiso 1 1 calc R U . . .
H10B H 0.554069 0.403770 0.151384 0.107 Uiso 1 1 calc R U . . .
H10C H 0.510873 0.531113 0.147976 0.107 Uiso 1 1 calc R U . . .
C11 C 0.4630(2) 0.5671(6) 0.2466(2) 0.0554(15) Uani 1 1 d . . . . .
C12 C 0.4143(3) 0.6475(6) 0.2111(2) 0.0568(15) Uani 1 1 d . . . . .
H12A H 0.415179 0.733413 0.225781 0.085 Uiso 1 1 calc R U . . .
H12B H 0.369957 0.610701 0.206356 0.085 Uiso 1 1 calc R U . . .
H12C H 0.425039 0.652103 0.177485 0.085 Uiso 1 1 calc R U . . .
C13 C 0.4503(3) 0.5143(9) 0.2926(3) 0.090(3) Uani 1 1 d . . . . .
H13A H 0.489006 0.465417 0.311592 0.134 Uiso 1 1 calc R U . . .
H13B H 0.411620 0.457926 0.283032 0.134 Uiso 1 1 calc R U . . .
H13C H 0.441576 0.583446 0.314710 0.134 Uiso 1 1 calc R U . . .
C14 C 0.6554(3) 0.8184(5) 0.19790(19) 0.0438(12) Uani 1 1 d . . . . .
C15 C 0.7186(3) 0.7876(7) 0.1812(2) 0.0638(17) Uani 1 1 d . . . . .
H15A H 0.756700 0.828375 0.205166 0.096 Uiso 1 1 calc R U . . .
H15B H 0.714294 0.819719 0.145911 0.096 Uiso 1 1 calc R U . . .
H15C H 0.725312 0.694988 0.181777 0.096 Uiso 1 1 calc R U . . .
C16 C 0.5976(3) 0.7614(6) 0.15607(19) 0.0503(13) Uani 1 1 d . . . . .
H16A H 0.603422 0.668854 0.154470 0.075 Uiso 1 1 calc R U . . .
H16B H 0.596789 0.799235 0.122265 0.075 Uiso 1 1 calc R U . . .
H16C H 0.555760 0.779837 0.164787 0.075 Uiso 1 1 calc R U . . .
C17 C 0.6471(3) 0.9631(6) 0.1990(3) 0.0600(15) Uani 1 1 d . . . . .
H17A H 0.608405 0.983754 0.211840 0.090 Uiso 1 1 calc R U . . .
H17B H 0.640708 0.997351 0.163788 0.090 Uiso 1 1 calc R U . . .
H17C H 0.686844 1.001144 0.221990 0.090 Uiso 1 1 calc R U . . .
C18 C 0.7090(3) 0.8287(6) 0.31849(19) 0.0476(13) Uani 1 1 d . . . . .
C19 C 0.7768(3) 0.8608(6) 0.3096(2) 0.0555(14) Uani 1 1 d . . . . .
H19A H 0.795942 0.783921 0.298345 0.083 Uiso 1 1 calc R U . . .
H19B H 0.806302 0.892390 0.341992 0.083 Uiso 1 1 calc R U . . .
H19C H 0.771446 0.926574 0.282663 0.083 Uiso 1 1 calc R U . . .
C20 C 0.6774(3) 0.9504(7) 0.3319(3) 0.0682(19) Uani 1 1 d . . . . .
H20A H 0.709078 0.995409 0.359845 0.102 Uiso 1 1 calc R U . . .
H20B H 0.637704 0.929005 0.343231 0.102 Uiso 1 1 calc R U . . .
H20C H 0.665098 1.005379 0.301085 0.102 Uiso 1 1 calc R U . . .
C21 C 0.7222(3) 0.7365(8) 0.3647(2) 0.071(2) Uani 1 1 d . . . . .
H21A H 0.680088 0.701661 0.368291 0.107 Uiso 1 1 calc R U . . .
H21B H 0.744393 0.782261 0.396554 0.107 Uiso 1 1 calc R U . . .
H21C H 0.750650 0.666658 0.358865 0.107 Uiso 1 1 calc R U . . .
B1 B 0.5690(2) 0.7043(5) 0.26806(18) 0.0307(11) Uani 1 1 d . . . . .
Al1 Al 0.74427(6) 0.40973(11) 0.56409(4) 0.0254(3) Uani 1 1 d . . . . .
F1 F 0.9794(4) 0.3253(10) 0.5656(3) 0.155(4) Uani 0.817(6) 1 d D . P A 1
F1A F 0.9703(18) 0.317(4) 0.530(2) 0.19(2) Uiso 0.183(6) 1 d D . P A 2
F2 F 0.8843(5) 0.2297(7) 0.5723(4) 0.145(3) Uani 0.817(6) 1 d D . P A 1
F2A F 0.866(2) 0.247(4) 0.4996(15) 0.22(3) Uiso 0.183(6) 1 d D . P A 2
F3 F 0.9447(4) 0.3601(7) 0.63252(18) 0.097(2) Uani 0.817(6) 1 d D . P A 1
F3A F 0.9288(8) 0.2159(13) 0.5790(5) 0.032(4) Uiso 0.183(6) 1 d D . P A 2
F4 F 0.8213(3) 0.4897(8) 0.46659(19) 0.105(2) Uani 0.817(6) 1 d D . P A 1
F4A F 0.8385(12) 0.582(3) 0.4695(10) 0.098(9) Uiso 0.183(6) 1 d D . P A 2
F5 F 0.8666(6) 0.3053(10) 0.4797(3) 0.169(4) Uani 0.817(6) 1 d D . P A 1
F5A F 0.8879(16) 0.406(3) 0.4642(11) 0.111(10) Uiso 0.183(6) 1 d D . P A 2
F6 F 0.9244(3) 0.4711(11) 0.4794(3) 0.148(4) Uani 0.817(6) 1 d D . P A 1
F6A F 0.9421(8) 0.5620(17) 0.4987(7) 0.053(5) Uiso 0.183(6) 1 d D . P A 2
F7 F 0.9692(4) 0.5821(9) 0.5847(5) 0.193(6) Uani 0.817(6) 1 d D . P A 1
F7A F 0.944(2) 0.417(3) 0.6276(14) 0.18(3) Uiso 0.183(6) 1 d D . P A 2
F8 F 0.8801(5) 0.6639(7) 0.5412(4) 0.195(5) Uani 0.817(6) 1 d D . P A 1
F8A F 0.9183(8) 0.6163(13) 0.6081(6) 0.032(4) Uiso 0.183(6) 1 d D . P A 2
F9 F 0.8873(5) 0.5786(7) 0.6220(3) 0.145(4) Uani 0.817(6) 1 d D . P A 1
F9A F 0.9902(11) 0.523(2) 0.5738(9) 0.069(7) Uiso 0.183(6) 1 d D . P A 2
F10 F 0.6410(4) 0.1020(5) 0.5257(2) 0.063(2) Uani 0.739(6) 1 d D . P B 1
F10A F 0.7585(9) 0.1391(19) 0.5138(7) 0.058(6) Uiso 0.261(6) 1 d D . P B 2
F11 F 0.7386(4) 0.1180(6) 0.5145(3) 0.073(2) Uani 0.739(6) 1 d D . P B 1
F11A F 0.7536(6) 0.2576(12) 0.4448(5) 0.047(3) Uiso 0.261(6) 1 d D . P B 2
F12 F 0.6590(5) 0.0507(4) 0.45190(18) 0.0641(19) Uani 0.739(6) 1 d D . P B 1
F12A F 0.6872(9) 0.0612(16) 0.4506(8) 0.066(7) Uiso 0.261(6) 1 d D . P B 2
F13 F 0.7320(5) 0.2176(8) 0.4200(4) 0.158(5) Uani 0.739(6) 1 d D . P B 1
F13A F 0.6804(6) 0.3935(13) 0.4009(5) 0.026(3) Uiso 0.261(6) 1 d D . P B 2
F14 F 0.6801(5) 0.4214(6) 0.4125(3) 0.101(3) Uani 0.739(6) 1 d D . P B 1
F14A F 0.5827(6) 0.3953(13) 0.4194(5) 0.038(3) Uiso 0.261(6) 1 d D . P B 2
F15 F 0.6380(5) 0.2392(7) 0.3813(2) 0.112(3) Uani 0.739(6) 1 d D . P B 1
F15A F 0.6089(5) 0.2423(11) 0.3831(5) 0.026(3) Uiso 0.261(6) 1 d D . P B 2
F16 F 0.5657(3) 0.4038(6) 0.4345(3) 0.0878(19) Uani 0.739(6) 1 d D U P B 1
F16A F 0.5534(5) 0.2997(9) 0.4938(4) 0.031(3) Uiso 0.261(6) 1 d D . P B 2
F17 F 0.5832(3) 0.3201(6) 0.5174(3) 0.0889(17) Uani 0.739(6) 1 d D U P B 1
F17A F 0.6363(8) 0.1331(14) 0.5340(6) 0.040(4) Uiso 0.261(6) 1 d D . P B 2
F18 F 0.5495(3) 0.2017(6) 0.4402(4) 0.119(2) Uani 0.739(6) 1 d D U P B 1
F18A F 0.5658(6) 0.1414(12) 0.4601(4) 0.053(3) Uiso 0.261(6) 1 d D . P B 2
F19 F 0.71350(17) 0.4547(3) 0.69530(13) 0.0636(9) Uani 1 1 d . . . . .
F20 F 0.81289(18) 0.4491(4) 0.68764(15) 0.0776(11) Uani 1 1 d . . . . .
F21 F 0.7868(2) 0.3390(4) 0.74744(12) 0.0873(13) Uani 1 1 d . . . . .
F22 F 0.8602(2) 0.2105(6) 0.6867(3) 0.138(3) Uani 1 1 d . . . . .
F23 F 0.7933(2) 0.0922(4) 0.71580(18) 0.0996(16) Uani 1 1 d . . . . .
F24 F 0.7962(3) 0.0792(4) 0.6367(2) 0.129(2) Uani 1 1 d . . . . .
F25 F 0.6742(2) 0.1988(4) 0.71063(16) 0.0818(12) Uani 1 1 d . . . . .
F26 F 0.6672(2) 0.0976(3) 0.64022(16) 0.0847(12) Uani 1 1 d . . . . .
F27 F 0.63113(19) 0.2883(4) 0.6373(2) 0.0984(16) Uani 1 1 d . . . . .
F28 F 0.5743(3) 0.7368(7) 0.5635(2) 0.115(2) Uani 0.875(5) 1 d D . P C 1
F29 F 0.5942(3) 0.5386(7) 0.58462(18) 0.122(3) Uani 0.875(5) 1 d D . P C 1
F30 F 0.5894(2) 0.6027(6) 0.50798(14) 0.0666(12) Uani 0.875(5) 1 d D . P C 1
F31 F 0.6603(5) 0.8289(4) 0.5102(3) 0.116(3) Uani 0.875(5) 1 d D . P C 1
F32 F 0.7089(3) 0.6657(7) 0.4921(2) 0.087(2) Uani 0.875(5) 1 d D . P C 1
F33 F 0.7607(3) 0.7985(7) 0.5506(3) 0.128(3) Uani 0.875(5) 1 d D . P C 1
F34 F 0.6890(6) 0.8598(7) 0.6183(4) 0.177(5) Uani 0.875(5) 1 d D . P C 1
F35 F 0.7684(5) 0.7284(9) 0.6463(3) 0.169(5) Uani 0.875(5) 1 d D . P C 1
F36 F 0.6686(3) 0.6901(5) 0.65915(16) 0.0993(19) Uani 0.875(5) 1 d D . P C 1
O1 O 0.8218(5) 0.4209(9) 0.5593(4) 0.111(3) Uani 0.817(6) 1 d . U P A 1
O1A O 0.817(3) 0.481(4) 0.560(2) 0.114(4) Uiso 0.183(6) 1 d . U P A 2
O2 O 0.6955(3) 0.3581(4) 0.50642(15) 0.0797(16) Uani 1 1 d . . . . .
O3 O 0.7431(3) 0.3033(4) 0.61112(14) 0.0792(15) Uani 1 1 d . . . . .
O4 O 0.7157(3) 0.5502(4) 0.58141(15) 0.0783(15) Uani 1 1 d . . . . .
C22 C 0.8799(4) 0.4415(7) 0.5524(2) 0.0562(17) Uani 0.817(6) 1 d D U P A 1
C23 C 0.9243(5) 0.3362(8) 0.5823(3) 0.083(3) Uani 0.817(6) 1 d D . P A 1
C22A C 0.8833(14) 0.4371(18) 0.5453(7) 0.057(3) Uani 0.183(6) 1 d D U P A 2
C23A C 0.9099(15) 0.3023(19) 0.5403(8) 0.088 Uiso 0.183(6) 1 d D U P A 2
C24 C 0.8738(4) 0.4295(10) 0.4949(3) 0.092(3) Uani 0.817(6) 1 d D . P A 1
C24A C 0.8850(9) 0.5058(18) 0.4948(8) 0.047(8) Uiso 0.183(6) 1 d D . P A 2
C25 C 0.9046(5) 0.5716(8) 0.5751(3) 0.114(5) Uani 0.817(6) 1 d D . P A 1
C25A C 0.9339(11) 0.5040(19) 0.5891(9) 0.088 Uiso 0.183(6) 1 d D U P A 2
C26 C 0.6618(2) 0.2726(4) 0.47328(15) 0.0332(10) Uani 1 1 d D . . . .
C27 C 0.6743(3) 0.1355(6) 0.4916(2) 0.0437(17) Uani 0.739(6) 1 d D . P B 1
C27A C 0.7166(6) 0.1714(12) 0.4682(5) 0.045(5) Uiso 0.261(6) 1 d D . P B 2
C28 C 0.6789(5) 0.2951(7) 0.4218(3) 0.080(3) Uani 0.739(6) 1 d D . P B 1
C28A C 0.6364(6) 0.3271(11) 0.4186(4) 0.036(4) Uiso 0.261(6) 1 d D . P B 2
C29 C 0.5856(4) 0.3010(6) 0.4646(3) 0.073(3) Uani 0.739(6) 1 d D . P B 1
C29A C 0.6096(5) 0.2165(11) 0.4950(4) 0.033(4) Uiso 0.261(6) 1 d D . P B 2
C30 C 0.7471(3) 0.2649(5) 0.65997(17) 0.0415(12) Uani 1 1 d . . . . .
C31 C 0.7657(3) 0.3781(6) 0.69867(19) 0.0512(14) Uani 1 1 d . . . . .
C32 C 0.7990(4) 0.1600(8) 0.6746(3) 0.084(3) Uani 1 1 d . . . . .
C33 C 0.6800(3) 0.2111(6) 0.6623(2) 0.0565(14) Uani 1 1 d . . . . .
C34 C 0.6863(3) 0.6625(4) 0.57376(18) 0.0463(13) Uani 1 1 d D . . . .
C35 C 0.6100(4) 0.6361(8) 0.5579(2) 0.068(2) Uani 0.875(5) 1 d D . P C 1
C36 C 0.7035(4) 0.7399(7) 0.5317(3) 0.075(2) Uani 0.875(5) 1 d D . P C 1
C37 C 0.7035(5) 0.7352(7) 0.6300(4) 0.072(2) Uani 0.875(5) 1 d D . P C 1
C35A C 0.6199(14) 0.6947(18) 0.5623(8) 0.021(9) Uiso 0.125(5) 1 d D . P C 2
F28A F 0.5905(9) 0.6286(18) 0.5930(7) 0.022(4) Uiso 0.125(5) 1 d D . P C 2
F29A F 0.6038(9) 0.8168(16) 0.5635(7) 0.022(4) Uiso 0.125(5) 1 d D . P C 2
F30A F 0.5849(12) 0.670(3) 0.5141(9) 0.041(7) Uiso 0.125(5) 1 d D . P C 2
C36A C 0.7144(15) 0.710(4) 0.5290(10) 0.060 Uiso 0.125(5) 1 d D U P C 2
F31A F 0.6931(13) 0.631(2) 0.4877(11) 0.025(6) Uiso 0.125(5) 1 d D . P C 2
F32A F 0.7769(10) 0.734(2) 0.5256(9) 0.040(6) Uiso 0.125(5) 1 d D . P C 2
F33A F 0.683(2) 0.820(4) 0.512(4) 0.20(5) Uiso 0.125(5) 1 d D . P C 2
C37A C 0.7204(11) 0.7735(19) 0.6136(9) 0.034(10) Uiso 0.125(5) 1 d D . P C 2
F34A F 0.7521(11) 0.868(2) 0.5944(9) 0.060 Uiso 0.125(5) 1 d D U P C 2
F35A F 0.7622(11) 0.731(2) 0.6551(8) 0.033(6) Uiso 0.125(5) 1 d D . P C 2
F36A F 0.6746(9) 0.8534(19) 0.6210(7) 0.017(5) Uiso 0.125(5) 1 d D . P C 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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -2 0.2510
-2 0 -1 0.2180
0 0 1 0.0750
0 -1 0 0.1230
0 0 -1 0.0760
2 0 -5 0.1630
-1 4 -4 0.0720
2 7 1 0.0860
-1 4 2 0.0990
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
C14 P1 B1 107.6(2) . . ?
C18 P1 C14 110.1(2) . . ?
C18 P1 B1 109.0(2) . . ?
C1 N1 C2 111.0(3) . . ?
C1 N1 C4 125.9(4) . . ?
C2 N1 C4 123.0(4) . . ?
C1 N2 C3 111.0(3) . . ?
C1 N2 C7 126.0(4) . . ?
C3 N2 C7 123.0(3) . . ?
C8 N3 C11 112.8(4) . . ?
B1 N3 C8 121.8(4) . . ?
B1 N3 C11 125.4(4) . . ?
N1 C1 N2 105.3(4) . . ?
N1 C1 B1 128.3(4) . . ?
N2 C1 B1 126.3(4) . . ?
N1 C2 C5 122.4(4) . . ?
C3 C2 N1 106.4(4) . . ?
C3 C2 C5 131.3(4) . . ?
N2 C3 C6 122.6(4) . . ?
C2 C3 N2 106.4(4) . . ?
C2 C3 C6 131.0(4) . . ?
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 . . ?
N3 C8 H8 106.3 . . ?
N3 C8 C9 110.9(4) . . ?
N3 C8 C10 114.1(4) . . ?
C9 C8 H8 106.3 . . ?
C9 C8 C10 112.3(5) . . ?
C10 C8 H8 106.3 . . ?
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 . . ?
C12 C11 N3 114.6(4) . . ?
C13 C11 N3 117.6(5) . . ?
C13 C11 C12 121.6(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 107.1(4) . . ?
C15 C14 C16 106.4(5) . . ?
C16 C14 P1 108.2(3) . . ?
C17 C14 P1 116.6(4) . . ?
C17 C14 C15 109.0(5) . . ?
C17 C14 C16 109.1(5) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 108.3(4) . . ?
C19 C18 C21 106.4(5) . . ?
C20 C18 P1 118.4(4) . . ?
C20 C18 C19 109.0(5) . . ?
C20 C18 C21 109.9(5) . . ?
C21 C18 P1 104.2(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 B1 P1 119.7(3) . . ?
N3 B1 C1 117.7(4) . . ?
C1 B1 P1 122.3(3) . . ?
O1 Al1 O2 108.8(4) . . ?
O1 Al1 O3 107.8(4) . . ?
O1 Al1 O4 112.2(4) . . ?
O2 Al1 O1A 114.7(17) . . ?
O3 Al1 O1A 120.9(16) . . ?
O3 Al1 O2 110.0(2) . . ?
O3 Al1 O4 107.4(2) . . ?
O4 Al1 O1A 91.2(17) . . ?
O4 Al1 O2 110.6(2) . . ?
C22 O1 Al1 173.2(9) . . ?
C22A O1A Al1 137(3) . . ?
C26 O2 Al1 155.4(3) . . ?
C30 O3 Al1 155.6(4) . . ?
C34 O4 Al1 156.2(4) . . ?
O1 C22 C23 105.7(8) . . ?
O1 C22 C24 107.2(7) . . ?
O1 C22 C25 109.1(8) . . ?
C24 C22 C23 110.4(6) . . ?
C24 C22 C25 114.1(7) . . ?
C25 C22 C23 110.0(6) . . ?
F1 C23 F2 113.4(8) . . ?
F1 C23 C22 110.3(7) . . ?
F2 C23 C22 103.2(7) . . ?
F3 C23 F1 105.8(8) . . ?
F3 C23 F2 111.7(8) . . ?
F3 C23 C22 112.6(6) . . ?
C23A C22A O1A 130(2) . . ?
C24A C22A O1A 108(2) . . ?
C24A C22A C23A 105.2(13) . . ?
C25A C22A O1A 99(2) . . ?
C25A C22A C23A 107.1(14) . . ?
C25A C22A C24A 106.6(14) . . ?
F1A C23A C22A 107(2) . . ?
F2A C23A F1A 111(3) . . ?
F2A C23A C22A 106(2) . . ?
F3A C23A F1A 97(2) . . ?
F3A C23A F2A 109(2) . . ?
F3A C23A C22A 126.2(17) . . ?
F4 C24 F5 106.1(8) . . ?
F4 C24 C22 112.3(7) . . ?
F5 C24 C22 110.8(7) . . ?
F6 C24 F4 106.3(8) . . ?
F6 C24 F5 105.2(9) . . ?
F6 C24 C22 115.5(7) . . ?
F4A C24A F5A 108(2) . . ?
F4A C24A F6A 107.9(19) . . ?
F4A C24A C22A 123.8(19) . . ?
F5A C24A C22A 100.6(17) . . ?
F6A C24A F5A 103(2) . . ?
F6A C24A C22A 111.6(16) . . ?
F7 C25 F8 105.4(9) . . ?
F7 C25 F9 108.4(9) . . ?
F7 C25 C22 112.1(8) . . ?
F8 C25 F9 115.4(10) . . ?
F8 C25 C22 110.4(7) . . ?
F9 C25 C22 105.3(7) . . ?
F7A C25A F8A 108(2) . . ?
F7A C25A F9A 111(2) . . ?
F7A C25A C22A 102(2) . . ?
F8A C25A C22A 119.9(17) . . ?
F9A C25A F8A 107.3(17) . . ?
F9A C25A C22A 108.8(18) . . ?
O2 C26 C27 114.1(4) . . ?
O2 C26 C27A 103.8(6) . . ?
O2 C26 C28 106.7(5) . . ?
O2 C26 C28A 112.1(6) . . ?
O2 C26 C29 108.1(5) . . ?
O2 C26 C29A 109.0(6) . . ?
C27 C26 C28 112.0(4) . . ?
C27 C26 C29 108.0(4) . . ?
C28 C26 C29 107.6(5) . . ?
C28A C26 C27A 104.4(6) . . ?
C29A C26 C27A 112.8(6) . . ?
C29A C26 C28A 114.3(6) . . ?
F10 C27 F11 107.1(6) . . ?
F10 C27 F12 107.5(6) . . ?
F10 C27 C26 113.1(5) . . ?
F11 C27 F12 105.9(7) . . ?
F11 C27 C26 110.2(5) . . ?
F12 C27 C26 112.6(5) . . ?
F10A C27A F11A 104.7(12) . . ?
F10A C27A C26 113.9(13) . . ?
F11A C27A C26 95.6(8) . . ?
F12A C27A F10A 103.5(14) . . ?
F12A C27A F11A 130.1(14) . . ?
F12A C27A C26 109.3(11) . . ?
F13 C28 C26 108.5(6) . . ?
F14 C28 F13 121.1(8) . . ?
F14 C28 C26 109.8(6) . . ?
F15 C28 F13 93.7(8) . . ?
F15 C28 F14 108.8(8) . . ?
F15 C28 C26 114.4(7) . . ?
F13A C28A C26 115.6(10) . . ?
F14A C28A F13A 112.6(11) . . ?
F14A C28A C26 105.8(9) . . ?
F15A C28A F13A 108.1(11) . . ?
F15A C28A F14A 99.3(10) . . ?
F15A C28A C26 114.4(10) . . ?
F16 C29 F17 112.9(7) . . ?
F16 C29 F18 106.4(7) . . ?
F16 C29 C26 112.6(6) . . ?
F17 C29 C26 100.0(6) . . ?
F18 C29 F17 115.1(7) . . ?
F18 C29 C26 110.0(6) . . ?
F16A C29A C26 115.1(9) . . ?
F17A C29A F16A 124.6(11) . . ?
F17A C29A F18A 102.6(11) . . ?
F17A C29A C26 110.8(10) . . ?
F18A C29A F16A 86.4(9) . . ?
F18A C29A C26 113.1(9) . . ?
O3 C30 C31 110.9(4) . . ?
O3 C30 C32 109.1(5) . . ?
O3 C30 C33 108.7(5) . . ?
C32 C30 C31 110.1(5) . . ?
C32 C30 C33 108.9(5) . . ?
C33 C30 C31 109.2(4) . . ?
F19 C31 C30 110.8(4) . . ?
F20 C31 F19 106.7(5) . . ?
F20 C31 C30 110.7(5) . . ?
F21 C31 F19 108.1(5) . . ?
F21 C31 F20 108.2(4) . . ?
F21 C31 C30 112.1(5) . . ?
F22 C32 C30 110.3(6) . . ?
F23 C32 F22 107.1(7) . . ?
F23 C32 C30 112.6(5) . . ?
F24 C32 F22 106.9(6) . . ?
F24 C32 F23 107.1(7) . . ?
F24 C32 C30 112.6(7) . . ?
F25 C33 F27 107.1(5) . . ?
F25 C33 C30 112.9(4) . . ?
F26 C33 F25 106.5(5) . . ?
F26 C33 F27 106.4(5) . . ?
F26 C33 C30 113.3(5) . . ?
F27 C33 C30 110.3(5) . . ?
O4 C34 C35 106.6(5) . . ?
O4 C34 C36 114.0(6) . . ?
O4 C34 C37 106.9(4) . . ?
O4 C34 C35A 130.8(9) . . ?
O4 C34 C36A 98.7(17) . . ?
O4 C34 C37A 115.7(9) . . ?
C35 C34 C37 107.3(5) . . ?
C36 C34 C35 108.6(5) . . ?
C36 C34 C37 113.1(5) . . ?
C35A C34 C36A 108.1(17) . . ?
C35A C34 C37A 102.5(12) . . ?
C36A C34 C37A 94.8(14) . . ?
F28 C35 F29 109.0(7) . . ?
F28 C35 F30 106.0(6) . . ?
F28 C35 C34 113.2(6) . . ?
F29 C35 F30 105.7(6) . . ?
F29 C35 C34 111.5(6) . . ?
F30 C35 C34 111.1(6) . . ?
F31 C36 F32 104.8(7) . . ?
F31 C36 F33 106.6(7) . . ?
F31 C36 C34 116.0(7) . . ?
F32 C36 C34 111.1(6) . . ?
F33 C36 F32 108.5(8) . . ?
F33 C36 C34 109.6(6) . . ?
F34 C37 C34 104.7(7) . . ?
F35 C37 F34 106.1(9) . . ?
F35 C37 C34 104.0(7) . . ?
F36 C37 F34 111.4(9) . . ?
F36 C37 F35 118.5(9) . . ?
F36 C37 C34 110.9(6) . . ?
F28A C35A C34 109.3(16) . . ?
F29A C35A C34 118.4(19) . . ?
F29A C35A F28A 109(2) . . ?
F29A C35A F30A 98(2) . . ?
F30A C35A C34 115.9(19) . . ?
F30A C35A F28A 105(2) . . ?
F31A C36A C34 109(2) . . ?
F31A C36A F32A 100.3(19) . . ?
F32A C36A C34 133(3) . . ?
F33A C36A C34 107(5) . . ?
F33A C36A F31A 102(2) . . ?
F33A C36A F32A 102(2) . . ?
F34A C37A C34 116.9(19) . . ?
F35A C37A C34 113.6(17) . . ?
F35A C37A F34A 106.5(19) . . ?
F35A C37A F36A 116(2) . . ?
F36A C37A C34 109.9(16) . . ?
F36A C37A F34A 92.0(16) . . ?
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 C14 1.910(5) . ?
P1 C18 1.895(5) . ?
P1 B1 1.993(5) . ?
N1 C1 1.342(6) . ?
N1 C2 1.394(6) . ?
N1 C4 1.460(5) . ?
N2 C1 1.352(5) . ?
N2 C3 1.388(6) . ?
N2 C7 1.462(5) . ?
N3 C8 1.502(6) . ?
N3 C11 1.506(6) . ?
N3 B1 1.394(6) . ?
C1 B1 1.604(7) . ?
C2 C3 1.358(6) . ?
C2 C5 1.485(7) . ?
C3 C6 1.484(6) . ?
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 H8 1.0000 . ?
C8 C9 1.524(8) . ?
C8 C10 1.533(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.463(7) . ?
C11 C13 1.431(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(8) . ?
C14 C16 1.536(7) . ?
C14 C17 1.528(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.532(7) . ?
C18 C20 1.521(9) . ?
C18 C21 1.533(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
Al1 O1 1.660(9) . ?
Al1 O1A 1.72(5) . ?
Al1 O2 1.698(3) . ?
Al1 O3 1.682(4) . ?
Al1 O4 1.697(4) . ?
F1 C23 1.341(9) . ?
F1A C23A 1.367(16) . ?
F2 C23 1.378(9) . ?
F2A C23A 1.353(16) . ?
F3 C23 1.320(8) . ?
F3A C23A 1.351(14) . ?
F4 C24 1.318(9) . ?
F4A C24A 1.303(14) . ?
F5 C24 1.359(11) . ?
F5A C24A 1.337(15) . ?
F6 C24 1.306(9) . ?
F6A C24A 1.309(15) . ?
F7 C25 1.311(10) . ?
F7A C25A 1.345(15) . ?
F8 C25 1.333(9) . ?
F8A C25A 1.355(14) . ?
F9 C25 1.389(11) . ?
F9A C25A 1.354(15) . ?
F10 C27 1.329(8) . ?
F10A C27A 1.342(13) . ?
F11 C27 1.337(8) . ?
F11A C27A 1.432(12) . ?
F12 C27 1.354(7) . ?
F12A C27A 1.335(13) . ?
F13 C28 1.387(10) . ?
F13A C28A 1.334(12) . ?
F14 C28 1.348(8) . ?
F14A C28A 1.334(12) . ?
F15 C28 1.328(10) . ?
F15A C28A 1.317(12) . ?
F16 C29 1.343(8) . ?
F16A C29A 1.455(11) . ?
F17 C29 1.434(9) . ?
F17A C29A 1.363(13) . ?
F18 C29 1.350(9) . ?
F18A C29A 1.371(13) . ?
F19 C31 1.338(7) . ?
F20 C31 1.327(6) . ?
F21 C31 1.325(6) . ?
F22 C32 1.343(10) . ?
F23 C32 1.338(7) . ?
F24 C32 1.307(10) . ?
F25 C33 1.330(7) . ?
F26 C33 1.324(7) . ?
F27 C33 1.337(7) . ?
F28 C35 1.323(8) . ?
F29 C35 1.334(9) . ?
F30 C35 1.334(7) . ?
F31 C36 1.322(10) . ?
F32 C36 1.339(9) . ?
F33 C36 1.322(9) . ?
F34 C37 1.359(11) . ?
F35 C37 1.314(12) . ?
F36 C37 1.284(10) . ?
O1 C22 1.292(12) . ?
O1A C22A 1.60(6) . ?
O2 C26 1.326(5) . ?
O3 C30 1.344(5) . ?
O4 C34 1.318(6) . ?
C22 C23 1.527(10) . ?
C22 C24 1.511(9) . ?
C22 C25 1.526(10) . ?
C22A C23A 1.537(16) . ?
C22A C24A 1.536(15) . ?
C22A C25A 1.527(16) . ?
C26 C27 1.518(7) . ?
C26 C27A 1.592(11) . ?
C26 C28 1.522(8) . ?
C26 C28A 1.526(10) . ?
C26 C29 1.575(9) . ?
C26 C29A 1.481(10) . ?
C30 C31 1.554(8) . ?
C30 C32 1.523(8) . ?
C30 C33 1.528(8) . ?
C34 C35 1.563(10) . ?
C34 C36 1.500(10) . ?
C34 C37 1.636(9) . ?
C34 C35A 1.38(3) . ?
C34 C36A 1.54(2) . ?
C34 C37A 1.612(18) . ?
C35A F28A 1.336(16) . ?
C35A F29A 1.326(16) . ?
C35A F30A 1.327(16) . ?
C36A F31A 1.354(17) . ?
C36A F32A 1.357(16) . ?
C36A F33A 1.348(17) . ?
C37A F34A 1.36(2) . ?
C37A F35A 1.297(19) . ?
C37A F36A 1.32(2) . ?
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
N1 C1 B1 P1 82.4(5) . . . . ?
N1 C1 B1 N3 -103.8(5) . . . . ?
N1 C2 C3 N2 0.2(5) . . . . ?
N1 C2 C3 C6 -178.6(4) . . . . ?
N2 C1 B1 P1 -91.7(5) . . . . ?
N2 C1 B1 N3 82.1(5) . . . . ?
C1 N1 C2 C3 -0.3(5) . . . . ?
C1 N1 C2 C5 -179.1(4) . . . . ?
C1 N2 C3 C2 0.0(5) . . . . ?
C1 N2 C3 C6 179.0(4) . . . . ?
C2 N1 C1 N2 0.3(5) . . . . ?
C2 N1 C1 B1 -174.7(4) . . . . ?
C3 N2 C1 N1 -0.2(4) . . . . ?
C3 N2 C1 B1 174.9(4) . . . . ?
C4 N1 C1 N2 -176.0(4) . . . . ?
C4 N1 C1 B1 9.0(7) . . . . ?
C4 N1 C2 C3 176.1(4) . . . . ?
C4 N1 C2 C5 -2.7(7) . . . . ?
C5 C2 C3 N2 178.8(5) . . . . ?
C5 C2 C3 C6 0.1(8) . . . . ?
C7 N2 C1 N1 176.6(4) . . . . ?
C7 N2 C1 B1 -8.2(7) . . . . ?
C7 N2 C3 C2 -176.9(4) . . . . ?
C7 N2 C3 C6 2.0(6) . . . . ?
C8 N3 C11 C12 -110.1(6) . . . . ?
C8 N3 C11 C13 97.3(7) . . . . ?
C8 N3 B1 P1 4.1(5) . . . . ?
C8 N3 B1 C1 -169.8(4) . . . . ?
C11 N3 C8 C9 -74.8(6) . . . . ?
C11 N3 C8 C10 53.2(6) . . . . ?
C11 N3 B1 P1 -176.1(3) . . . . ?
C11 N3 B1 C1 10.0(6) . . . . ?
C14 P1 C18 C19 -55.6(5) . . . . ?
C14 P1 C18 C20 69.1(5) . . . . ?
C14 P1 C18 C21 -168.5(4) . . . . ?
B1 P1 C18 C19 -173.3(4) . . . . ?
B1 P1 C18 C20 -48.6(5) . . . . ?
B1 P1 C18 C21 73.7(4) . . . . ?
B1 N3 C8 C9 105.0(5) . . . . ?
B1 N3 C8 C10 -127.0(5) . . . . ?
B1 N3 C11 C12 70.1(7) . . . . ?
B1 N3 C11 C13 -82.5(8) . . . . ?
Al1 O1A C22A C23A -16(6) . . . . ?
Al1 O1A C22A C24A 113(4) . . . . ?
Al1 O1A C22A C25A -136(4) . . . . ?
Al1 O2 C26 C27 -10.0(14) . . . . ?
Al1 O2 C26 C27A -59.7(13) . . . . ?
Al1 O2 C26 C28 -134.3(11) . . . . ?
Al1 O2 C26 C28A -171.8(11) . . . . ?
Al1 O2 C26 C29 110.2(12) . . . . ?
Al1 O2 C26 C29A 60.7(13) . . . . ?
Al1 O3 C30 C31 -3.9(14) . . . . ?
Al1 O3 C30 C32 -125.2(11) . . . . ?
Al1 O3 C30 C33 116.2(12) . . . . ?
Al1 O4 C34 C35 77.7(13) . . . . ?
Al1 O4 C34 C36 -42.0(14) . . . . ?
Al1 O4 C34 C37 -167.7(11) . . . . ?
Al1 O4 C34 C35A 82.1(18) . . . . ?
Al1 O4 C34 C36A -41.1(17) . . . . ?
Al1 O4 C34 C37A -140.8(15) . . . . ?
O1 Al1 O2 C26 99.2(12) . . . . ?
O1 Al1 O3 C30 89.7(12) . . . . ?
O1 Al1 O4 C34 90.6(13) . . . . ?
O1 C22 C23 F1 161.7(8) . . . . ?
O1 C22 C23 F2 40.2(9) . . . . ?
O1 C22 C23 F3 -80.4(9) . . . . ?
O1 C22 C24 F4 45.3(10) . . . . ?
O1 C22 C24 F5 -73.2(10) . . . . ?
O1 C22 C24 F6 167.4(10) . . . . ?
O1 C22 C25 F7 159.6(9) . . . . ?
O1 C22 C25 F8 -83.2(12) . . . . ?
O1 C22 C25 F9 42.0(10) . . . . ?
O1A Al1 O2 C26 122(2) . . . . ?
O1A Al1 O3 C30 71(2) . . . . ?
O1A Al1 O4 C34 86(2) . . . . ?
O1A C22A C23A F1A -176(3) . . . . ?
O1A C22A C23A F2A 66(4) . . . . ?
O1A C22A C23A F3A -64(4) . . . . ?
O1A C22A C24A F4A -2(3) . . . . ?
O1A C22A C24A F5A -122(3) . . . . ?
O1A C22A C24A F6A 130(3) . . . . ?
O1A C22A C25A F7A 86(3) . . . . ?
O1A C22A C25A F8A -32(3) . . . . ?
O1A C22A C25A F9A -156(2) . . . . ?
O2 Al1 O1A C22A -65(5) . . . . ?
O2 Al1 O3 C30 -151.8(12) . . . . ?
O2 Al1 O4 C34 -31.1(13) . . . . ?
O2 C26 C27 F10 79.3(7) . . . . ?
O2 C26 C27 F11 -40.6(7) . . . . ?
O2 C26 C27 F12 -158.6(6) . . . . ?
O2 C26 C27A F10A 44.1(12) . . . . ?
O2 C26 C27A F11A -64.7(9) . . . . ?
O2 C26 C27A F12A 159.3(12) . . . . ?
O2 C26 C28 F13 92.4(8) . . . . ?
O2 C26 C28 F14 -42.0(9) . . . . ?
O2 C26 C28 F15 -164.5(6) . . . . ?
O2 C26 C28A F13A 46.5(12) . . . . ?
O2 C26 C28A F14A -78.8(10) . . . . ?
O2 C26 C28A F15A 173.0(9) . . . . ?
O2 C26 C29 F16 74.4(8) . . . . ?
O2 C26 C29 F17 -45.7(5) . . . . ?
O2 C26 C29 F18 -167.1(6) . . . . ?
O2 C26 C29A F16A 73.4(10) . . . . ?
O2 C26 C29A F17A -74.8(11) . . . . ?
O2 C26 C29A F18A 170.6(9) . . . . ?
O3 Al1 O1A C22A 71(5) . . . . ?
O3 Al1 O2 C26 -18.7(13) . . . . ?
O3 Al1 O4 C34 -151.1(12) . . . . ?
O3 C30 C31 F19 75.6(6) . . . . ?
O3 C30 C31 F20 -42.6(6) . . . . ?
O3 C30 C31 F21 -163.5(5) . . . . ?
O3 C30 C32 F22 78.1(8) . . . . ?
O3 C30 C32 F23 -162.3(7) . . . . ?
O3 C30 C32 F24 -41.1(8) . . . . ?
O3 C30 C33 F25 -165.0(5) . . . . ?
O3 C30 C33 F26 73.8(6) . . . . ?
O3 C30 C33 F27 -45.3(6) . . . . ?
O4 Al1 O1A C22A -178(4) . . . . ?
O4 Al1 O2 C26 -137.1(11) . . . . ?
O4 Al1 O3 C30 -31.4(13) . . . . ?
O4 C34 C35 F28 161.6(6) . . . . ?
O4 C34 C35 F29 38.2(7) . . . . ?
O4 C34 C35 F30 -79.3(7) . . . . ?
O4 C34 C36 F31 157.3(6) . . . . ?
O4 C34 C36 F32 37.8(8) . . . . ?
O4 C34 C36 F33 -82.0(8) . . . . ?
O4 C34 C37 F34 163.3(8) . . . . ?
O4 C34 C37 F35 52.2(9) . . . . ?
O4 C34 C37 F36 -76.3(8) . . . . ?
O4 C34 C35A F28A 45(2) . . . . ?
O4 C34 C35A F29A 170.9(12) . . . . ?
O4 C34 C35A F30A -74(2) . . . . ?
O4 C34 C36A F31A 63(3) . . . . ?
O4 C34 C36A F32A -62(4) . . . . ?
O4 C34 C36A F33A 173(2) . . . . ?
O4 C34 C37A F34A 108.8(17) . . . . ?
O4 C34 C37A F35A -16(2) . . . . ?
O4 C34 C37A F36A -148.1(13) . . . . ?
C23 C22 C24 F4 159.9(8) . . . . ?
C23 C22 C24 F5 41.5(10) . . . . ?
C23 C22 C24 F6 -78.0(10) . . . . ?
C23 C22 C25 F7 44.0(10) . . . . ?
C23 C22 C25 F8 161.2(9) . . . . ?
C23 C22 C25 F9 -73.6(9) . . . . ?
C23A C22A C24A F4A 140(2) . . . . ?
C23A C22A C24A F5A 19(2) . . . . ?
C23A C22A C24A F6A -88.8(19) . . . . ?
C23A C22A C25A F7A -50(3) . . . . ?
C23A C22A C25A F8A -168.7(19) . . . . ?
C23A C22A C25A F9A 67(2) . . . . ?
C24 C22 C23 F1 46.1(9) . . . . ?
C24 C22 C23 F2 -75.3(8) . . . . ?
C24 C22 C23 F3 164.0(7) . . . . ?
C24 C22 C25 F7 -80.6(10) . . . . ?
C24 C22 C25 F8 36.6(12) . . . . ?
C24 C22 C25 F9 161.7(7) . . . . ?
C24A C22A C23A F1A 55(3) . . . . ?
C24A C22A C23A F2A -64(3) . . . . ?
C24A C22A C23A F3A 167(2) . . . . ?
C24A C22A C25A F7A -162(2) . . . . ?
C24A C22A C25A F8A 79(2) . . . . ?
C24A C22A C25A F9A -45(2) . . . . ?
C25 C22 C23 F1 -80.7(9) . . . . ?
C25 C22 C23 F2 157.9(8) . . . . ?
C25 C22 C23 F3 37.2(10) . . . . ?
C25 C22 C24 F4 -75.6(10) . . . . ?
C25 C22 C24 F5 166.0(8) . . . . ?
C25 C22 C24 F6 46.5(12) . . . . ?
C25A C22A C23A F1A -59(3) . . . . ?
C25A C22A C23A F2A -177(3) . . . . ?
C25A C22A C23A F3A 54(3) . . . . ?
C25A C22A C24A F4A -107(3) . . . . ?
C25A C22A C24A F5A 133(2) . . . . ?
C25A C22A C24A F6A 25(2) . . . . ?
C27 C26 C28 F13 -33.2(9) . . . . ?
C27 C26 C28 F14 -167.5(7) . . . . ?
C27 C26 C28 F15 69.9(8) . . . . ?
C27 C26 C29 F16 -161.6(6) . . . . ?
C27 C26 C29 F17 78.3(5) . . . . ?
C27 C26 C29 F18 -43.1(7) . . . . ?
C27A C26 C28A F13A -65.2(12) . . . . ?
C27A C26 C28A F14A 169.5(10) . . . . ?
C27A C26 C28A F15A 61.3(11) . . . . ?
C27A C26 C29A F16A -171.9(9) . . . . ?
C27A C26 C29A F17A 39.9(13) . . . . ?
C27A C26 C29A F18A -74.7(11) . . . . ?
C28 C26 C27 F10 -159.4(6) . . . . ?
C28 C26 C27 F11 80.8(7) . . . . ?
C28 C26 C27 F12 -37.2(8) . . . . ?
C28 C26 C29 F16 -40.5(8) . . . . ?
C28 C26 C29 F17 -160.5(5) . . . . ?
C28 C26 C29 F18 78.0(7) . . . . ?
C28A C26 C27A F10A 161.7(12) . . . . ?
C28A C26 C27A F11A 52.9(10) . . . . ?
C28A C26 C27A F12A -83.1(13) . . . . ?
C28A C26 C29A F16A -52.9(12) . . . . ?
C28A C26 C29A F17A 159.0(10) . . . . ?
C28A C26 C29A F18A 44.4(12) . . . . ?
C29 C26 C27 F10 -41.0(7) . . . . ?
C29 C26 C27 F11 -160.9(6) . . . . ?
C29 C26 C27 F12 81.1(7) . . . . ?
C29 C26 C28 F13 -151.8(7) . . . . ?
C29 C26 C28 F14 73.9(9) . . . . ?
C29 C26 C28 F15 -48.7(8) . . . . ?
C29A C26 C27A F10A -73.7(14) . . . . ?
C29A C26 C27A F11A 177.5(8) . . . . ?
C29A C26 C27A F12A 41.5(14) . . . . ?
C29A C26 C28A F13A 171.2(10) . . . . ?
C29A C26 C28A F14A 45.8(12) . . . . ?
C29A C26 C28A F15A -62.4(12) . . . . ?
C31 C30 C32 F22 -43.7(7) . . . . ?
C31 C30 C32 F23 75.9(8) . . . . ?
C31 C30 C32 F24 -162.9(5) . . . . ?
C31 C30 C33 F25 -44.0(6) . . . . ?
C31 C30 C33 F26 -165.1(4) . . . . ?
C31 C30 C33 F27 75.8(6) . . . . ?
C32 C30 C31 F19 -163.6(4) . . . . ?
C32 C30 C31 F20 78.2(5) . . . . ?
C32 C30 C31 F21 -42.8(6) . . . . ?
C32 C30 C33 F25 76.2(6) . . . . ?
C32 C30 C33 F26 -44.9(7) . . . . ?
C32 C30 C33 F27 -164.1(5) . . . . ?
C33 C30 C31 F19 -44.2(5) . . . . ?
C33 C30 C31 F20 -162.4(4) . . . . ?
C33 C30 C31 F21 76.7(6) . . . . ?
C33 C30 C32 F22 -163.3(6) . . . . ?
C33 C30 C32 F23 -43.7(9) . . . . ?
C33 C30 C32 F24 77.4(6) . . . . ?
C35 C34 C36 F31 38.7(8) . . . . ?
C35 C34 C36 F32 -80.8(7) . . . . ?
C35 C34 C36 F33 159.4(7) . . . . ?
C35 C34 C37 F34 -82.6(9) . . . . ?
C35 C34 C37 F35 166.2(7) . . . . ?
C35 C34 C37 F36 37.7(8) . . . . ?
C36 C34 C35 F28 -75.3(7) . . . . ?
C36 C34 C35 F29 161.4(6) . . . . ?
C36 C34 C35 F30 43.8(8) . . . . ?
C36 C34 C37 F34 37.1(10) . . . . ?
C36 C34 C37 F35 -74.1(8) . . . . ?
C36 C34 C37 F36 157.4(6) . . . . ?
C37 C34 C35 F28 47.3(7) . . . . ?
C37 C34 C35 F29 -76.0(7) . . . . ?
C37 C34 C35 F30 166.4(6) . . . . ?
C37 C34 C36 F31 -80.3(8) . . . . ?
C37 C34 C36 F32 160.2(6) . . . . ?
C37 C34 C36 F33 40.4(9) . . . . ?
C35A C34 C36A F31A -75(3) . . . . ?
C35A C34 C36A F32A 160(3) . . . . ?
C35A C34 C36A F33A 35(3) . . . . ?
C35A C34 C37A F34A -103.0(19) . . . . ?
C35A C34 C37A F35A 132(2) . . . . ?
C35A C34 C37A F36A 0.0(19) . . . . ?
C36A C34 C35A F28A 164.7(18) . . . . ?
C36A C34 C35A F29A -70(2) . . . . ?
C36A C34 C35A F30A 46(2) . . . . ?
C36A C34 C37A F34A 7(2) . . . . ?
C36A C34 C37A F35A -118(3) . . . . ?
C36A C34 C37A F36A 110(2) . . . . ?
C37A C34 C35A F28A -95.9(18) . . . . ?
C37A C34 C35A F29A 30(2) . . . . ?
C37A C34 C35A F30A 145.2(19) . . . . ?
C37A C34 C36A F31A -180(3) . . . . ?
C37A C34 C36A F32A 55(4) . . . . ?
C37A C34 C36A F33A -70(3) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 245.2 55.1 'C6 H14'
2 0.500 0.500 0.000 245.2 55.1 'C6 H14'
