#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:35:19 +0100 (vie 25 de mar de 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014896.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_7014896
loop_
_publ_author_name
'Jiang, Chunfang'
'Blacque, Olivier'
'Fox, Thomas'
'Berke, Heinz'
_publ_section_title
;
 Reversible, metal-free hydrogen activation by frustrated Lewis pairs.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1091
_journal_page_last               1097
_journal_paper_doi               10.1039/c0dt01255f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C12 H28 P, C18 H12 B F10'
_chemical_formula_sum            'C30 H40 B F10 P'
_chemical_formula_weight         632.40
_chemical_name_common
;Tri-tert-butylphosphonium
cyclohexylbis(pentafluorophenyl)hydridoborate
;
_chemical_name_systematic
;
Tri-tert-butylphosphonium cyclohexylbis(pentafluorophenyl)hydridoborate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.3337(3)
_cell_length_b                   16.1172(3)
_cell_length_c                   20.7593(3)
_cell_measurement_reflns_used    11084
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      32.8117
_cell_measurement_theta_min      2.5510
_cell_volume                     6134.12(18)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41
;
_computing_molecular_graphics
; ORTEP-3 for Windows, Version 2.01.
Farrugia, L. J. (1997). J. Appl. Cryst. 30, 565.
;
_computing_publication_material
; WinGX -- An integrated system of Windows programs for the solution,
refinment and analysis of single crystal X-ray diffraction data,
Version 1.80.00.
Farrugia, L. J. (1999). J. Appl. Cryst. 32, 837-838.
SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
PLATON for Windows, Version 1.12.
Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.
;
_computing_structure_refinement
; SHELXL97. Program for crystal structure refinement.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_solution
; SHELXS97. Program for Crystal Structure solution.
Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_diffrn_ambient_temperature      183(2)
_diffrn_detector_area_resol_mean 10.4498
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
; Goniometer Xcalibur, detector: Ruby
Oxford Diffraction (2007). Oxford Diffraction Ltd.,
Xcalibur CCD system
;
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            43845
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         9356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0427
_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)+(0.0508P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.0999
_reflns_number_gt                5223
_reflns_number_total             9356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01255F.TXT
_cod_data_source_block           4b
_cod_database_code               7014896
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.34939(7) 0.33886(9) -0.01939(7) 0.0255(3) Uani 1 1 d . . .
C2 C 0.36951(8) 0.28384(9) -0.06780(7) 0.0310(3) Uani 1 1 d . . .
C3 C 0.38849(9) 0.20187(10) -0.05823(8) 0.0380(4) Uani 1 1 d . . .
C4 C 0.38785(9) 0.17001(9) 0.00284(9) 0.0395(4) Uani 1 1 d . . .
C5 C 0.37006(8) 0.22103(10) 0.05297(8) 0.0356(4) Uani 1 1 d . . .
C6 C 0.35196(8) 0.30273(9) 0.04122(7) 0.0291(3) Uani 1 1 d . . .
C7 C 0.23450(8) 0.42397(8) -0.05878(6) 0.0244(3) Uani 1 1 d . . .
C8 C 0.20804(8) 0.44157(9) -0.11953(7) 0.0287(3) Uani 1 1 d . . .
C9 C 0.13579(9) 0.43612(9) -0.13763(7) 0.0324(3) Uani 1 1 d . . .
C10 C 0.08548(8) 0.40873(9) -0.09404(7) 0.0295(3) Uani 1 1 d . . .
C11 C 0.10731(8) 0.38915(9) -0.03297(7) 0.0288(3) Uani 1 1 d . . .
C12 C 0.17984(8) 0.39757(8) -0.01683(6) 0.0258(3) Uani 1 1 d . . .
C13 C 0.33108(8) 0.50446(9) 0.01745(6) 0.0263(3) Uani 1 1 d . . .
H13 H 0.3026 0.4877 0.0564 0.032 Uiso 1 1 calc R . .
C14 C 0.41105(8) 0.51388(9) 0.03650(7) 0.0326(3) Uani 1 1 d . . .
H14A H 0.4278 0.4614 0.0563 0.039 Uiso 1 1 calc R . .
H14B H 0.4403 0.5231 -0.0029 0.039 Uiso 1 1 calc R . .
C15 C 0.42543(9) 0.58452(10) 0.08322(8) 0.0431(4) Uani 1 1 d . . .
H15A H 0.4010 0.5726 0.1247 0.052 Uiso 1 1 calc R . .
H15B H 0.4785 0.5888 0.0914 0.052 Uiso 1 1 calc R . .
C16 C 0.39779(10) 0.66589(10) 0.05703(8) 0.0451(4) Uani 1 1 d . . .
H16A H 0.4262 0.6812 0.0182 0.054 Uiso 1 1 calc R . .
H16B H 0.4047 0.7100 0.0897 0.054 Uiso 1 1 calc R . .
C17 C 0.31686(10) 0.65939(10) 0.03962(9) 0.0469(4) Uani 1 1 d . . .
H17A H 0.2880 0.6513 0.0794 0.056 Uiso 1 1 calc R . .
H17B H 0.3008 0.7119 0.0194 0.056 Uiso 1 1 calc R . .
C18 C 0.30233(9) 0.58798(9) -0.00622(8) 0.0357(4) Uani 1 1 d . . .
H18A H 0.3251 0.6008 -0.0483 0.043 Uiso 1 1 calc R . .
H18B H 0.2491 0.5834 -0.0132 0.043 Uiso 1 1 calc R . .
C19 C 0.37771(8) 0.52994(9) -0.29082(6) 0.0292(3) Uani 1 1 d . . .
C20 C 0.42421(9) 0.56371(10) -0.34669(7) 0.0392(4) Uani 1 1 d . . .
H20A H 0.4245 0.5234 -0.3821 0.059 Uiso 1 1 calc R . .
H20B H 0.4742 0.5730 -0.3317 0.059 Uiso 1 1 calc R . .
H20C H 0.4035 0.6162 -0.3619 0.059 Uiso 1 1 calc R . .
C21 C 0.41107(9) 0.45066(9) -0.26187(7) 0.0381(4) Uani 1 1 d . . .
H21A H 0.3829 0.4339 -0.2240 0.057 Uiso 1 1 calc R . .
H21B H 0.4617 0.4615 -0.2492 0.057 Uiso 1 1 calc R . .
H21C H 0.4099 0.4061 -0.2940 0.057 Uiso 1 1 calc R . .
C22 C 0.30225(9) 0.50634(10) -0.31743(7) 0.0372(4) Uani 1 1 d . . .
H22A H 0.2787 0.5557 -0.3356 0.056 Uiso 1 1 calc R . .
H22B H 0.2721 0.4840 -0.2825 0.056 Uiso 1 1 calc R . .
H22C H 0.3079 0.4642 -0.3511 0.056 Uiso 1 1 calc R . .
C23 C 0.45958(8) 0.65569(10) -0.20091(7) 0.0341(4) Uani 1 1 d . . .
C24 C 0.52013(9) 0.59023(11) -0.20262(9) 0.0473(4) Uani 1 1 d . . .
H24A H 0.5282 0.5723 -0.2472 0.071 Uiso 1 1 calc R . .
H24B H 0.5057 0.5424 -0.1764 0.071 Uiso 1 1 calc R . .
H24C H 0.5653 0.6141 -0.1854 0.071 Uiso 1 1 calc R . .
C25 C 0.48146(10) 0.72936(11) -0.24343(9) 0.0524(5) Uani 1 1 d . . .
H25A H 0.5291 0.7505 -0.2296 0.079 Uiso 1 1 calc R . .
H25B H 0.4449 0.7734 -0.2395 0.079 Uiso 1 1 calc R . .
H25C H 0.4844 0.7113 -0.2884 0.079 Uiso 1 1 calc R . .
C26 C 0.45349(10) 0.68249(11) -0.12948(7) 0.0469(4) Uani 1 1 d . . .
H26A H 0.4386 0.6348 -0.1033 0.070 Uiso 1 1 calc R . .
H26B H 0.4171 0.7267 -0.1255 0.070 Uiso 1 1 calc R . .
H26C H 0.5009 0.7029 -0.1145 0.070 Uiso 1 1 calc R . .
C27 C 0.29510(8) 0.68587(9) -0.23683(7) 0.0332(4) Uani 1 1 d . . .
C28 C 0.29962(10) 0.72860(10) -0.30273(8) 0.0474(4) Uani 1 1 d . . .
H28A H 0.2602 0.7693 -0.3066 0.071 Uiso 1 1 calc R . .
H28B H 0.2948 0.6870 -0.3369 0.071 Uiso 1 1 calc R . .
H28C H 0.3468 0.7568 -0.3068 0.071 Uiso 1 1 calc R . .
C29 C 0.29875(10) 0.75225(11) -0.18403(9) 0.0505(5) Uani 1 1 d . . .
H29A H 0.3437 0.7845 -0.1889 0.076 Uiso 1 1 calc R . .
H29B H 0.2983 0.7254 -0.1417 0.076 Uiso 1 1 calc R . .
H29C H 0.2565 0.7892 -0.1878 0.076 Uiso 1 1 calc R . .
C30 C 0.22053(9) 0.64266(11) -0.22855(9) 0.0451(4) Uani 1 1 d . . .
H30A H 0.1816 0.6842 -0.2303 0.068 Uiso 1 1 calc R . .
H30B H 0.2191 0.6142 -0.1869 0.068 Uiso 1 1 calc R . .
H30C H 0.2136 0.6022 -0.2632 0.068 Uiso 1 1 calc R . .
B1 B 0.32103(9) 0.43321(10) -0.03758(8) 0.0250(3) Uani 1 1 d . . .
H1 H 0.3555(6) 0.4537(7) -0.0844(5) 0.013(3) Uiso 1 1 d . . .
F1 F 0.37016(5) 0.30925(6) -0.13022(4) 0.0444(2) Uani 1 1 d . . .
F2 F 0.40645(6) 0.15254(6) -0.10826(5) 0.0603(3) Uani 1 1 d . . .
F3 F 0.40303(6) 0.08923(6) 0.01327(6) 0.0585(3) Uani 1 1 d . . .
F4 F 0.36907(5) 0.19105(6) 0.11379(5) 0.0521(3) Uani 1 1 d . . .
F5 F 0.33518(5) 0.34788(5) 0.09459(4) 0.0391(2) Uani 1 1 d . . .
F6 F 0.25478(5) 0.46388(6) -0.16748(4) 0.0451(2) Uani 1 1 d . . .
F7 F 0.11517(5) 0.45292(7) -0.19882(4) 0.0544(3) Uani 1 1 d . . .
F8 F 0.01532(5) 0.39835(6) -0.11196(4) 0.0459(2) Uani 1 1 d . . .
F9 F 0.05813(5) 0.36159(6) 0.01015(4) 0.0459(2) Uani 1 1 d . . .
F10 F 0.19770(5) 0.37712(6) 0.04455(4) 0.0381(2) Uani 1 1 d . . .
P1 P 0.37009(2) 0.60898(2) -0.225326(17) 0.02427(9) Uani 1 1 d . . .
H2 H 0.3498(7) 0.5686(8) -0.1743(6) 0.025(4) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 112.27(13) . . ?
C6 C1 B1 127.22(12) . . ?
C2 C1 B1 120.38(12) . . ?
F1 C2 C3 115.04(13) . . ?
F1 C2 C1 119.96(13) . . ?
C3 C2 C1 124.98(14) . . ?
F2 C3 C4 119.64(14) . . ?
F2 C3 C2 120.99(15) . . ?
C4 C3 C2 119.36(14) . . ?
F3 C4 C5 120.54(15) . . ?
F3 C4 C3 120.61(15) . . ?
C5 C4 C3 118.83(14) . . ?
F4 C5 C4 119.97(14) . . ?
F4 C5 C6 120.19(14) . . ?
C4 C5 C6 119.82(14) . . ?
F5 C6 C5 114.88(13) . . ?
F5 C6 C1 120.42(12) . . ?
C5 C6 C1 124.69(13) . . ?
C8 C7 C12 112.39(13) . . ?
C8 C7 B1 124.18(12) . . ?
C12 C7 B1 123.43(12) . . ?
F6 C8 C9 114.95(12) . . ?
F6 C8 C7 120.06(13) . . ?
C9 C8 C7 124.96(13) . . ?
F7 C9 C10 119.88(13) . . ?
F7 C9 C8 120.75(14) . . ?
C10 C9 C8 119.25(13) . . ?
F8 C10 C9 120.09(13) . . ?
F8 C10 C11 120.42(14) . . ?
C9 C10 C11 119.46(13) . . ?
F9 C11 C10 119.81(13) . . ?
F9 C11 C12 121.15(13) . . ?
C10 C11 C12 119.04(13) . . ?
F10 C12 C11 115.94(12) . . ?
F10 C12 C7 119.18(12) . . ?
C11 C12 C7 124.87(13) . . ?
C14 C13 C18 109.11(12) . . ?
C14 C13 B1 111.12(12) . . ?
C18 C13 B1 110.89(11) . . ?
C14 C13 H13 108.6 . . ?
C18 C13 H13 108.6 . . ?
B1 C13 H13 108.6 . . ?
C15 C14 C13 114.01(13) . . ?
C15 C14 H14A 108.8 . . ?
C13 C14 H14A 108.8 . . ?
C15 C14 H14B 108.8 . . ?
C13 C14 H14B 108.8 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 111.32(13) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.58(14) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 111.73(14) . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
C16 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 C13 113.98(13) . . ?
C17 C18 H18A 108.8 . . ?
C13 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
C13 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
C22 C19 C20 108.38(12) . . ?
C22 C19 C21 107.00(12) . . ?
C20 C19 C21 111.59(12) . . ?
C22 C19 P1 111.28(10) . . ?
C20 C19 P1 110.41(10) . . ?
C21 C19 P1 108.16(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C25 109.30(14) . . ?
C24 C23 C26 105.45(13) . . ?
C25 C23 C26 110.75(14) . . ?
C24 C23 P1 110.56(11) . . ?
C25 C23 P1 112.61(11) . . ?
C26 C23 P1 107.93(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.78(14) . . ?
C29 C27 C30 105.89(13) . . ?
C28 C27 C30 110.46(13) . . ?
C29 C27 P1 109.86(11) . . ?
C28 C27 P1 111.87(11) . . ?
C30 C27 P1 109.79(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 B1 C1 116.93(12) . . ?
C13 B1 C7 111.01(12) . . ?
C1 B1 C7 106.27(11) . . ?
C13 B1 H1 108.2(6) . . ?
C1 B1 H1 105.7(6) . . ?
C7 B1 H1 108.3(6) . . ?
C27 P1 C19 114.50(7) . . ?
C27 P1 C23 114.37(7) . . ?
C19 P1 C23 113.90(7) . . ?
C27 P1 H2 103.1(6) . . ?
C19 P1 H2 105.8(6) . . ?
C23 P1 H2 103.4(6) . . ?
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
C1 C6 1.3871(19) . ?
C1 C2 1.390(2) . ?
C1 B1 1.651(2) . ?
C2 F1 1.3590(16) . ?
C2 C3 1.381(2) . ?
C3 F2 1.3487(18) . ?
C3 C4 1.368(2) . ?
C4 F3 1.3488(17) . ?
C4 C5 1.366(2) . ?
C5 F4 1.3520(17) . ?
C5 C6 1.380(2) . ?
C6 F5 1.3607(16) . ?
C7 C8 1.3805(19) . ?
C7 C12 1.3941(19) . ?
C7 B1 1.653(2) . ?
C8 F6 1.3617(16) . ?
C8 C9 1.380(2) . ?
C9 F7 1.3528(16) . ?
C9 C10 1.365(2) . ?
C10 F8 1.3495(16) . ?
C10 C11 1.366(2) . ?
C11 F9 1.3459(16) . ?
C11 C12 1.378(2) . ?
C12 F10 1.3563(15) . ?
C13 C14 1.526(2) . ?
C13 C18 1.527(2) . ?
C13 B1 1.630(2) . ?
C13 H13 1.0000 . ?
C14 C15 1.519(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.507(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.531(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.517(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C22 1.537(2) . ?
C19 C20 1.539(2) . ?
C19 C21 1.539(2) . ?
C19 P1 1.8684(14) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
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 C24 1.532(2) . ?
C23 C25 1.533(2) . ?
C23 C26 1.549(2) . ?
C23 P1 1.8748(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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 C29 1.533(2) . ?
C27 C28 1.534(2) . ?
C27 C30 1.544(2) . ?
C27 P1 1.8663(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
B1 H1 1.205(12) . ?
P1 H2 1.298(13) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
P1 H2 F6 1.298(13) 2.429(13) 3.3735(9) 127.0(8) .
C13 H13 F5 1.00 2.46 2.9898(16) 112.4 .
C22 H22B F6 0.98 2.43 3.3040(17) 148.1 .
C30 H30B F6 0.98 2.54 3.210(2) 125.4 .
