#------------------------------------------------------------------------------
#$Date: 2018-08-11 07:38:50 +0200 (Sat 11 de Aug de 2018) $
#$Revision: 209563 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/05/7000568.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_7000568
loop_
_publ_author_name
'Welch, Gregory C.'
'Prieto, Roberto'
'Dureen, Meghan A.'
'Lough, Alan J.'
'Labeodan, Oijsamola A.'
'Höltrichter-Rössmann, Thorsten'
'Stephan, Douglas W.'
_publ_section_title
;
 Reactions of phosphines with electron deficient boranes
;
_journal_coden_ASTM              DTARAF
_journal_issue                   9
_journal_name_full               'Dalton Transactions'
_journal_page_first              1559
_journal_page_last               1570
_journal_paper_doi               10.1039/b814486a
_journal_year                    2009
_chemical_formula_sum            'C28 H23 B F15 O P'
_chemical_formula_weight         702.24
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.234(2)
_cell_angle_beta                 105.527(2)
_cell_angle_gamma                106.696(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3288(17)
_cell_length_b                   12.082(2)
_cell_length_c                   13.083(2)
_cell_measurement_reflns_used    3597
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.22
_cell_volume                     1486.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14171
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.210
_exptl_absorpt_correction_T_max  0.9593
_exptl_absorpt_correction_T_min  0.9209
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5216
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1615
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1173P)²+1.0096P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                2245
_reflns_number_total             5216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B814486a.txt
_cod_data_source_block           Et3P-C4H8O-B(C6F5)3
_cod_original_cell_volume        1486.6(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7000568
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3143(2) 0.72348(16) 0.24329(14) 0.0903(6) Uani 1 1 d . . .
F1 F 0.6177(4) 0.5920(3) 0.7910(4) 0.1152(13) Uani 1 1 d . . .
F2 F 0.8485(5) 0.6670(4) 0.9577(4) 0.1446(18) Uani 1 1 d . . .
F3 F 0.9204(5) 0.8788(5) 1.0790(4) 0.170(2) Uani 1 1 d . . .
F4 F 0.7460(5) 1.0123(5) 1.0313(4) 0.156(2) Uani 1 1 d . . .
F5 F 0.5140(4) 0.9385(3) 0.8698(3) 0.0999(11) Uani 1 1 d . . .
F6 F 0.2306(4) 0.7018(3) 0.8377(3) 0.1062(12) Uani 1 1 d . . .
F7 F 0.0255(5) 0.7963(4) 0.8226(4) 0.1426(18) Uani 1 1 d . . .
F8 F -0.0113(4) 0.9480(4) 0.6842(4) 0.1484(18) Uani 1 1 d . . .
F9 F 0.1624(5) 1.0006(4) 0.5596(4) 0.1489(18) Uani 1 1 d . . .
F10 F 0.3604(4) 0.9040(3) 0.5688(3) 0.1137(13) Uani 1 1 d . . .
F11 F 0.3830(4) 0.5365(3) 0.8602(3) 0.1004(11) Uani 1 1 d . . .
F12 F 0.2122(5) 0.3183(4) 0.8042(4) 0.1407(17) Uani 1 1 d . . .
F13 F 0.0483(5) 0.2326(4) 0.5994(4) 0.1505(19) Uani 1 1 d . . .
F14 F 0.0535(4) 0.3771(4) 0.4497(4) 0.1316(16) Uani 1 1 d . . .
F15 F 0.2168(4) 0.5961(3) 0.5039(3) 0.0970(11) Uani 1 1 d . . .
B1 B 0.4180(7) 0.7190(5) 0.7052(5) 0.0634(16) Uani 1 1 d . . .
C1 C 0.5489(6) 0.7588(5) 0.8203(4) 0.0670(14) Uani 1 1 d . . .
C2 C 0.6422(7) 0.6958(6) 0.8498(5) 0.0816(17) Uani 1 1 d . . .
C3 C 0.7641(8) 0.7336(8) 0.9340(7) 0.101(2) Uani 1 1 d . . .
C4 C 0.8019(8) 0.8380(10) 0.9957(6) 0.113(3) Uani 1 1 d . . .
C5 C 0.7128(9) 0.9067(7) 0.9721(6) 0.104(2) Uani 1 1 d . . .
C6 C 0.5903(6) 0.8645(6) 0.8863(5) 0.0754(16) Uani 1 1 d . . .
C7 C 0.3042(5) 0.7922(4) 0.7009(4) 0.0632(14) Uani 1 1 d . . .
C8 C 0.2151(6) 0.7738(5) 0.7642(5) 0.0759(16) Uani 1 1 d . . .
C9 C 0.1095(7) 0.8237(6) 0.7593(6) 0.091(2) Uani 1 1 d . . .
C10 C 0.0912(7) 0.8991(7) 0.6905(7) 0.097(2) Uani 1 1 d . . .
C11 C 0.1773(8) 0.9244(6) 0.6276(6) 0.095(2) Uani 1 1 d . . .
C12 C 0.2801(6) 0.8716(5) 0.6338(5) 0.0784(16) Uani 1 1 d . . .
C13 C 0.3163(6) 0.5789(5) 0.6833(5) 0.0660(14) Uani 1 1 d . . .
C14 C 0.3062(7) 0.5020(6) 0.7555(6) 0.0783(16) Uani 1 1 d . . .
C15 C 0.2173(8) 0.3866(6) 0.7293(7) 0.091(2) Uani 1 1 d . . .
C16 C 0.1331(8) 0.3453(6) 0.6254(9) 0.102(2) Uani 1 1 d . . .
C17 C 0.1362(7) 0.4175(7) 0.5517(7) 0.0887(19) Uani 1 1 d . . .
C18 C 0.2242(6) 0.5302(5) 0.5808(5) 0.0710(15) Uani 1 1 d . . .
C19A C 0.5856(14) 0.7065(12) 0.6106(9) 0.089(4) Uiso 0.50 1 d PD . .
C19B C 0.5968(13) 0.7950(10) 0.6083(8) 0.076(3) Uiso 0.50 1 d PD . .
C20 C 0.6429(7) 0.7451(7) 0.5189(5) 0.100(2) Uani 1 1 d D . .
C21 C 0.5257(12) 0.6909(10) 0.4100(7) 0.175(4) Uani 1 1 d D . .
H21A H 0.5685 0.6700 0.3570 0.210 Uiso 1 1 calc R . .
H21B H 0.4589 0.6199 0.4186 0.210 Uiso 1 1 calc R . .
C22 C 0.4505(10) 0.7716(8) 0.3714(8) 0.151(3) Uiso 1 1 d D . .
H22A H 0.5196 0.8435 0.3671 0.181 Uiso 1 1 calc R . .
H22B H 0.4074 0.7906 0.4249 0.181 Uiso 1 1 calc R . .
C23 C 0.3812(13) 0.6829(12) 0.1366(8) 0.188(5) Uani 1 1 d . . .
H23A H 0.4066 0.6131 0.1514 0.225 Uiso 1 1 calc R . .
H23B H 0.3024 0.6601 0.0708 0.225 Uiso 1 1 calc R . .
C24 C 0.4882(15) 0.7555(14) 0.1158(10) 0.229(7) Uani 1 1 d . . .
H24A H 0.5078 0.7185 0.0567 0.344 Uiso 1 1 calc R . .
H24B H 0.5701 0.7769 0.1781 0.344 Uiso 1 1 calc R . .
H24C H 0.4653 0.8244 0.0971 0.344 Uiso 1 1 calc R . .
C25 C 0.2606(14) 0.8450(10) 0.2137(11) 0.196(5) Uani 1 1 d . . .
H25A H 0.3415 0.9038 0.2046 0.235 Uiso 1 1 calc R . .
H25B H 0.1888 0.8213 0.1440 0.235 Uiso 1 1 calc R . .
C26 C 0.1722(11) 0.5968(11) 0.2477(8) 0.174(4) Uani 1 1 d . . .
H26A H 0.2108 0.5333 0.2629 0.209 Uiso 1 1 calc R . .
H26B H 0.1387 0.6154 0.3073 0.209 Uiso 1 1 calc R . .
C27 C 0.2094(14) 0.8990(12) 0.2791(10) 0.223(7) Uani 1 1 d . . .
H27A H 0.1852 0.9629 0.2485 0.334 Uiso 1 1 calc R . .
H27B H 0.2800 0.9284 0.3479 0.334 Uiso 1 1 calc R . .
H27C H 0.1264 0.8443 0.2877 0.334 Uiso 1 1 calc R . .
C28 C 0.0546(12) 0.5562(11) 0.1538(10) 0.210(5) Uani 1 1 d . . .
H28A H -0.0143 0.4890 0.1643 0.315 Uiso 1 1 calc R . .
H28B H 0.0853 0.5349 0.0943 0.315 Uiso 1 1 calc R . .
H28C H 0.0129 0.6170 0.1389 0.315 Uiso 1 1 calc R . .
O1 O 0.4774(4) 0.7355(4) 0.6183(3) 0.0839(12) Uani 1 1 d . . .
H19A H 0.6635 0.7397 0.6786 0.101 Uiso 0.50 1 d P . .
H19B H 0.5649 0.6233 0.6050 0.101 Uiso 0.50 1 d P . .
H19C H 0.5953 0.8730 0.5979 0.101 Uiso 0.50 1 d P . .
H19D H 0.6706 0.8054 0.6766 0.101 Uiso 0.50 1 d P . .
H20A H 0.7274 0.7220 0.5217 0.101 Uiso 0.50 1 d P . .
H20B H 0.6753 0.8303 0.5272 0.101 Uiso 0.50 1 d P . .
H20C H 0.6874 0.6879 0.5451 0.101 Uiso 0.50 1 d P . .
H20D H 0.7194 0.8082 0.5067 0.101 Uiso 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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
C25 P1 C22 105.6(6) . . ?
C25 P1 C26 113.8(6) . . ?
C22 P1 C26 111.0(5) . . ?
C25 P1 C23 107.1(6) . . ?
C22 P1 C23 112.2(5) . . ?
C26 P1 C23 107.1(6) . . ?
O1 B1 C7 110.9(5) . . ?
O1 B1 C1 108.9(4) . . ?
C7 B1 C1 112.1(4) . . ?
O1 B1 C13 107.2(4) . . ?
C7 B1 C13 103.5(4) . . ?
C1 B1 C13 114.2(4) . . ?
C6 C1 C2 112.9(6) . . ?
C6 C1 B1 124.2(5) . . ?
C2 C1 B1 122.1(5) . . ?
F1 C2 C3 115.6(7) . . ?
F1 C2 C1 119.7(6) . . ?
C3 C2 C1 124.6(7) . . ?
C4 C3 F2 118.3(8) . . ?
C4 C3 C2 120.7(7) . . ?
F2 C3 C2 121.0(8) . . ?
F3 C4 C3 122.8(9) . . ?
F3 C4 C5 118.8(9) . . ?
C3 C4 C5 118.4(7) . . ?
F4 C5 C6 120.4(8) . . ?
F4 C5 C4 120.7(8) . . ?
C6 C5 C4 118.8(7) . . ?
F5 C6 C1 121.6(5) . . ?
F5 C6 C5 113.8(6) . . ?
C1 C6 C5 124.6(7) . . ?
C8 C7 C12 111.9(5) . . ?
C8 C7 B1 121.5(5) . . ?
C12 C7 B1 126.6(5) . . ?
F6 C8 C7 118.6(5) . . ?
F6 C8 C9 116.2(6) . . ?
C7 C8 C9 125.2(6) . . ?
C10 C9 F7 120.6(7) . . ?
C10 C9 C8 119.4(7) . . ?
F7 C9 C8 120.1(8) . . ?
F8 C10 C9 120.2(8) . . ?
F8 C10 C11 120.7(8) . . ?
C9 C10 C11 119.1(7) . . ?
F9 C11 C10 120.1(7) . . ?
F9 C11 C12 120.1(8) . . ?
C10 C11 C12 119.8(7) . . ?
F10 C12 C11 114.8(6) . . ?
F10 C12 C7 120.5(5) . . ?
C11 C12 C7 124.7(7) . . ?
C14 C13 C18 112.8(6) . . ?
C14 C13 B1 128.6(5) . . ?
C18 C13 B1 118.5(5) . . ?
F11 C14 C13 120.8(6) . . ?
F11 C14 C15 114.9(6) . . ?
C13 C14 C15 124.3(7) . . ?
F12 C15 C16 120.6(7) . . ?
F12 C15 C14 120.6(8) . . ?
C16 C15 C14 118.8(7) . . ?
C17 C16 F13 121.6(9) . . ?
C17 C16 C15 119.5(7) . . ?
F13 C16 C15 118.9(9) . . ?
F14 C17 C16 119.6(7) . . ?
F14 C17 C18 120.5(8) . . ?
C16 C17 C18 119.9(7) . . ?
F15 C18 C17 115.8(6) . . ?
F15 C18 C13 119.5(5) . . ?
C17 C18 C13 124.7(6) . . ?
C19B C19A O1 65.7(10) . . ?
C19B C19A C20 70.0(7) . . ?
O1 C19A C20 116.5(9) . . ?
C19B C19A H19A 82.0(12) . . ?
O1 C19A H19A 108.4(10) . . ?
C20 C19A H19A 107.8(9) . . ?
C19B C19A H19B 172.8(17) . . ?
O1 C19A H19B 110.3(10) . . ?
C20 C19A H19B 108.0(10) . . ?
H19A C19A H19B 105.2(12) . . ?
C19B C19A H19D 46.6(9) . . ?
O1 C19A H19D 89.2(9) . . ?
C20 C19A H19D 91.6(7) . . ?
H19A C19A H19D 35.4(5) . . ?
H19B C19A H19D 140.5(12) . . ?
C19B C19A H20C 100.7(9) . . ?
O1 C19A H20C 151.2(9) . . ?
C20 C19A H20C 36.4(4) . . ?
H19A C19A H20C 93.8(9) . . ?
H19B C19A H20C 80.0(8) . . ?
H19D C19A H20C 99.3(7) . . ?
C19A C19B O1 66.3(10) . . ?
C19A C19B C20 69.8(7) . . ?
O1 C19B C20 116.8(8) . . ?
C19A C19B H19A 47.2(9) . . ?
O1 C19B H19A 90.2(8) . . ?
C20 C19B H19A 91.5(6) . . ?
C19A C19B H19C 172.1(16) . . ?
O1 C19B H19C 109.1(9) . . ?
C20 C19B H19C 108.3(9) . . ?
H19A C19B H19C 140.6(11) . . ?
C19A C19B H19D 82.4(12) . . ?
O1 C19B H19D 108.4(9) . . ?
C20 C19B H19D 108.3(9) . . ?
H19A C19B H19D 35.3(4) . . ?
H19C C19B H19D 105.4(11) . . ?
C19A C19B H20B 106.2(8) . . ?
O1 C19B H20B 143.7(9) . . ?
C20 C19B H20B 37.5(4) . . ?
H19A C19B H20B 110.8(7) . . ?
H19C C19B H20B 73.4(7) . . ?
H19D C19B H20B 105.5(9) . . ?
C19A C20 C19B 40.2(6) . . ?
C19A C20 C21 109.5(8) . . ?
C19B C20 C21 116.3(7) . . ?
C19A C20 H20A 110.4(8) . . ?
C19B C20 H20A 130.7(7) . . ?
C21 C20 H20A 110.8(6) . . ?
C19A C20 H20B 109.9(7) . . ?
C19B C20 H20B 70.8(6) . . ?
C21 C20 H20B 110.8(7) . . ?
H20A C20 H20B 105.4(6) . . ?
C19A C20 H20C 74.8(7) . . ?
C19B C20 H20C 108.3(7) . . ?
C21 C20 H20C 110.1(7) . . ?
H20A C20 H20C 38.9(3) . . ?
H20B C20 H20C 133.9(7) . . ?
C19A C20 H20D 139.0(8) . . ?
C19B C20 H20D 107.9(7) . . ?
C21 C20 H20D 108.8(6) . . ?
H20A C20 H20D 67.8(4) . . ?
H20B C20 H20D 41.2(3) . . ?
H20C C20 H20D 104.7(6) . . ?
C22 C21 C20 111.7(8) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 P1 117.2(8) . . ?
C21 C22 H22A 108.0 . . ?
P1 C22 H22A 108.0 . . ?
C21 C22 H22B 108.0 . . ?
P1 C22 H22B 108.0 . . ?
H22A C22 H22B 107.2 . . ?
C24 C23 P1 121.7(11) . . ?
C24 C23 H23A 106.9 . . ?
P1 C23 H23A 106.9 . . ?
C24 C23 H23B 106.9 . . ?
P1 C23 H23B 106.9 . . ?
H23A C23 H23B 106.7 . . ?
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 . . ?
C27 C25 P1 122.1(11) . . ?
C27 C25 H25A 106.8 . . ?
P1 C25 H25A 106.8 . . ?
C27 C25 H25B 106.8 . . ?
P1 C25 H25B 106.8 . . ?
H25A C25 H25B 106.6 . . ?
C28 C26 P1 116.0(8) . . ?
C28 C26 H26A 108.3 . . ?
P1 C26 H26A 108.3 . . ?
C28 C26 H26B 108.3 . . ?
P1 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C19B O1 C19A 48.0(6) . . ?
C19B O1 B1 135.5(6) . . ?
C19A O1 B1 125.0(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
P1 C25 1.746(11) . ?
P1 C22 1.803(9) . ?
P1 C26 1.808(11) . ?
P1 C23 1.810(11) . ?
F1 C2 1.341(7) . ?
F2 C3 1.341(8) . ?
F3 C4 1.337(8) . ?
F4 C5 1.344(8) . ?
F5 C6 1.345(7) . ?
F6 C8 1.352(7) . ?
F7 C9 1.345(7) . ?
F8 C10 1.340(7) . ?
F9 C11 1.338(8) . ?
F10 C12 1.344(7) . ?
F11 C14 1.351(7) . ?
F12 C15 1.329(7) . ?
F13 C16 1.350(7) . ?
F14 C17 1.342(8) . ?
F15 C18 1.328(6) . ?
B1 O1 1.431(7) . ?
B1 C7 1.655(8) . ?
B1 C1 1.659(8) . ?
B1 C13 1.673(8) . ?
C1 C6 1.374(8) . ?
C1 C2 1.387(8) . ?
C2 C3 1.364(9) . ?
C3 C4 1.339(11) . ?
C4 C5 1.398(11) . ?
C5 C6 1.380(9) . ?
C7 C8 1.377(8) . ?
C7 C12 1.378(8) . ?
C8 C9 1.379(9) . ?
C9 C10 1.344(10) . ?
C10 C11 1.354(10) . ?
C11 C12 1.376(8) . ?
C13 C14 1.375(8) . ?
C13 C18 1.389(8) . ?
C14 C15 1.389(9) . ?
C15 C16 1.368(10) . ?
C16 C17 1.349(10) . ?
C17 C18 1.360(9) . ?
C19A C19B 1.046(14) . ?
C19A O1 1.289(13) . ?
C19A C20 1.521(8) . ?
C19A H19A 0.990(13) . ?
C19A H19B 0.959(13) . ?
C19A H19D 1.335(13) . ?
C19A H20C 1.575(11) . ?
C19B O1 1.283(12) . ?
C19B C20 1.523(8) . ?
C19B H19A 1.336(12) . ?
C19B H19C 0.966(12) . ?
C19B H19D 0.979(11) . ?
C19B H20B 1.514(10) . ?
C20 C21 1.552(12) . ?
C20 H20A 0.982(6) . ?
C20 H20B 0.975(8) . ?
C20 H20C 0.969(7) . ?
C20 H20D 0.985(7) . ?
C21 C22 1.452(8) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.305(13) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C27 1.340(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C28 1.413(12) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
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
O1 B1 C1 C6 100.4(6) . . . . ?
C7 B1 C1 C6 -22.7(7) . . . . ?
C13 B1 C1 C6 -139.9(5) . . . . ?
O1 B1 C1 C2 -68.6(6) . . . . ?
C7 B1 C1 C2 168.4(5) . . . . ?
C13 B1 C1 C2 51.1(7) . . . . ?
C6 C1 C2 F1 -178.2(5) . . . . ?
B1 C1 C2 F1 -8.1(8) . . . . ?
C6 C1 C2 C3 -1.0(9) . . . . ?
B1 C1 C2 C3 169.0(6) . . . . ?
F1 C2 C3 C4 177.4(7) . . . . ?
C1 C2 C3 C4 0.2(11) . . . . ?
F1 C2 C3 F2 -3.1(9) . . . . ?
C1 C2 C3 F2 179.6(6) . . . . ?
F2 C3 C4 F3 0.6(12) . . . . ?
C2 C3 C4 F3 -179.9(6) . . . . ?
F2 C3 C4 C5 -179.0(6) . . . . ?
C2 C3 C4 C5 0.5(12) . . . . ?
F3 C4 C5 F4 0.6(11) . . . . ?
C3 C4 C5 F4 -179.8(7) . . . . ?
F3 C4 C5 C6 -179.8(6) . . . . ?
C3 C4 C5 C6 -0.3(11) . . . . ?
C2 C1 C6 F5 179.3(5) . . . . ?
B1 C1 C6 F5 9.4(8) . . . . ?
C2 C1 C6 C5 1.3(9) . . . . ?
B1 C1 C6 C5 -168.5(6) . . . . ?
F4 C5 C6 F5 0.7(9) . . . . ?
C4 C5 C6 F5 -178.8(6) . . . . ?
F4 C5 C6 C1 178.8(6) . . . . ?
C4 C5 C6 C1 -0.7(10) . . . . ?
O1 B1 C7 C8 168.3(5) . . . . ?
C1 B1 C7 C8 -69.8(6) . . . . ?
C13 B1 C7 C8 53.7(6) . . . . ?
O1 B1 C7 C12 -8.3(8) . . . . ?
C1 B1 C7 C12 113.6(6) . . . . ?
C13 B1 C7 C12 -122.9(6) . . . . ?
C12 C7 C8 F6 -177.1(5) . . . . ?
B1 C7 C8 F6 5.8(8) . . . . ?
C12 C7 C8 C9 2.7(8) . . . . ?
B1 C7 C8 C9 -174.4(5) . . . . ?
F6 C8 C9 C10 177.9(6) . . . . ?
C7 C8 C9 C10 -1.9(10) . . . . ?
F6 C8 C9 F7 -2.5(8) . . . . ?
C7 C8 C9 F7 177.7(5) . . . . ?
F7 C9 C10 F8 0.0(10) . . . . ?
C8 C9 C10 F8 179.7(5) . . . . ?
F7 C9 C10 C11 -179.8(6) . . . . ?
C8 C9 C10 C11 -0.1(10) . . . . ?
F8 C10 C11 F9 1.2(10) . . . . ?
C9 C10 C11 F9 -179.0(6) . . . . ?
F8 C10 C11 C12 -178.8(6) . . . . ?
C9 C10 C11 C12 1.0(10) . . . . ?
F9 C11 C12 F10 0.7(9) . . . . ?
C10 C11 C12 F10 -179.4(6) . . . . ?
F9 C11 C12 C7 180.0(6) . . . . ?
C10 C11 C12 C7 0.0(10) . . . . ?
C8 C7 C12 F10 177.6(5) . . . . ?
B1 C7 C12 F10 -5.5(9) . . . . ?
C8 C7 C12 C11 -1.7(9) . . . . ?
B1 C7 C12 C11 175.2(6) . . . . ?
O1 B1 C13 C14 136.7(6) . . . . ?
C7 B1 C13 C14 -106.1(6) . . . . ?
C1 B1 C13 C14 16.0(8) . . . . ?
O1 B1 C13 C18 -45.7(6) . . . . ?
C7 B1 C13 C18 71.6(6) . . . . ?
C1 B1 C13 C18 -166.3(5) . . . . ?
C18 C13 C14 F11 -176.7(5) . . . . ?
B1 C13 C14 F11 1.1(9) . . . . ?
C18 C13 C14 C15 1.9(8) . . . . ?
B1 C13 C14 C15 179.6(5) . . . . ?
F11 C14 C15 F12 -0.3(8) . . . . ?
C13 C14 C15 F12 -179.0(5) . . . . ?
F11 C14 C15 C16 178.4(6) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
F12 C15 C16 C17 177.5(6) . . . . ?
C14 C15 C16 C17 -1.2(10) . . . . ?
F12 C15 C16 F13 -2.4(10) . . . . ?
C14 C15 C16 F13 178.9(5) . . . . ?
F13 C16 C17 F14 -0.1(10) . . . . ?
C15 C16 C17 F14 -179.9(6) . . . . ?
F13 C16 C17 C18 -179.3(5) . . . . ?
C15 C16 C17 C18 0.9(10) . . . . ?
F14 C17 C18 F15 3.0(8) . . . . ?
C16 C17 C18 F15 -177.8(6) . . . . ?
F14 C17 C18 C13 -178.2(5) . . . . ?
C16 C17 C18 C13 1.0(9) . . . . ?
C14 C13 C18 F15 176.4(5) . . . . ?
B1 C13 C18 F15 -1.6(7) . . . . ?
C14 C13 C18 C17 -2.3(8) . . . . ?
B1 C13 C18 C17 179.7(5) . . . . ?
C20 C19A C19B O1 133.3(7) . . . . ?
O1 C19A C19B C20 -133.3(7) . . . . ?
O1 C19A C20 C19B 47.8(10) . . . . ?
C19B C19A C20 C21 -108.0(11) . . . . ?
O1 C19A C20 C21 -60.2(12) . . . . ?
O1 C19B C20 C19A -48.3(10) . . . . ?
C19A C19B C20 C21 89.6(12) . . . . ?
O1 C19B C20 C21 41.3(13) . . . . ?
C19A C20 C21 C22 95.9(10) . . . . ?
C19B C20 C21 C22 52.7(11) . . . . ?
C20 C21 C22 P1 178.1(6) . . . . ?
C25 P1 C22 C21 -173.2(9) . . . . ?
C26 P1 C22 C21 63.0(9) . . . . ?
C23 P1 C22 C21 -56.8(10) . . . . ?
C25 P1 C23 C24 59.7(13) . . . . ?
C22 P1 C23 C24 -55.7(13) . . . . ?
C26 P1 C23 C24 -177.8(11) . . . . ?
C22 P1 C25 C27 -58.2(13) . . . . ?
C26 P1 C25 C27 63.8(14) . . . . ?
C23 P1 C25 C27 -178.0(12) . . . . ?
C25 P1 C26 C28 56.8(12) . . . . ?
C22 P1 C26 C28 175.8(9) . . . . ?
C23 P1 C26 C28 -61.4(11) . . . . ?
C20 C19B O1 C19A 49.9(9) . . . . ?
C19A C19B O1 B1 100.6(10) . . . . ?
C20 C19B O1 B1 150.5(7) . . . . ?
C20 C19A O1 C19B -49.8(9) . . . . ?
C19B C19A O1 B1 -122.8(9) . . . . ?
C20 C19A O1 B1 -172.7(7) . . . . ?
C7 B1 O1 C19B 104.5(9) . . . . ?
C1 B1 O1 C19B -19.3(11) . . . . ?
C13 B1 O1 C19B -143.2(9) . . . . ?
C7 B1 O1 C19A 167.6(8) . . . . ?
C1 B1 O1 C19A 43.8(10) . . . . ?
C13 B1 O1 C19A -80.2(9) . . . . ?
