#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/25/7022503.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_7022503
loop_
_publ_author_name
'Stute, Annika'
'Kehr, Gerald'
'Daniliuc, Constantin G.'
'Fröhlich, Roland'
'Erker, Gerhard'
_publ_section_title
;
 Electronic control in frustrated Lewis pair chemistry: adduct formation
 of intramolecular FLP systems with -P(C(6)F(5))(2) Lewis base components.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4487
_journal_page_last               4499
_journal_paper_doi               10.1039/c2dt32806b
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C45 H23 B F20 O P'
_chemical_formula_weight         1001.41
_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                111.609(7)
_cell_angle_beta                 113.015(11)
_cell_angle_gamma                94.428(12)
_cell_formula_units_Z            2
_cell_length_a                   13.525(2)
_cell_length_b                   13.909(3)
_cell_length_c                   14.5825(11)
_cell_measurement_reflns_used    7264
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     2267.7(7)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP (BrukerAXS, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33792
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         67.00
_diffrn_reflns_theta_min         3.66
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7391
_exptl_absorpt_correction_T_min  0.6891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7795
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0412
_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)+(0.0707P)²+0.6218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1227
_reflns_number_gt                6896
_reflns_number_total             7795
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32806b.txt
_cod_data_source_block           erk5859
_cod_original_cell_volume        2267.7(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7022503
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
P1 P 0.45746(3) 0.29313(3) 0.19781(3) 0.03900(12) Uani 1 1 d .
B1 B 0.66792(16) 0.39269(16) 0.26321(16) 0.0405(4) Uani 1 1 d .
O1 O 0.64703(9) 0.27879(9) 0.24482(10) 0.0439(3) Uani 1 1 d .
C1 C 0.53927(14) 0.41821(14) 0.22612(14) 0.0407(4) Uani 1 1 d .
H1 H 0.5386 0.4773 0.2896 0.049 Uiso 1 1 calc R
C2 C 0.49217(15) 0.43988(16) 0.12133(16) 0.0500(4) Uani 1 1 d .
H2A H 0.5544 0.4789 0.1195 0.060 Uiso 1 1 calc R
H2B H 0.4603 0.3708 0.0558 0.060 Uiso 1 1 calc R
C3 C 0.40478(18) 0.5023(2) 0.1125(2) 0.0660(6) Uani 1 1 d .
H3A H 0.3362 0.4581 0.0976 0.099 Uiso 1 1 calc R
H3B H 0.3915 0.5227 0.0526 0.099 Uiso 1 1 calc R
H3C H 0.4305 0.5661 0.1814 0.099 Uiso 1 1 calc R
C4 C 0.54768(14) 0.21065(14) 0.15493(14) 0.0433(4) Uani 1 1 d .
H4 H 0.5447 0.2096 0.0856 0.052 Uiso 1 1 calc R
C5 C 0.53141(15) 0.10011(14) 0.14638(15) 0.0455(4) Uani 1 1 d .
H5 H 0.4662 0.0478 0.0888 0.055 Uiso 1 1 calc R
C6 C 0.60557(16) 0.07299(15) 0.21710(15) 0.0478(4) Uani 1 1 d .
H6 H 0.6694 0.1274 0.2740 0.057 Uiso 1 1 calc R
C7 C 0.59848(16) -0.03332(15) 0.21584(15) 0.0485(4) Uani 1 1 d .
C8 C 0.69478(18) -0.05684(17) 0.27428(18) 0.0591(5) Uani 1 1 d .
H8 H 0.7624 -0.0036 0.3160 0.071 Uiso 1 1 calc R
C9 C 0.6926(2) -0.15741(19) 0.2721(2) 0.0701(6) Uani 1 1 d .
H9 H 0.7586 -0.1722 0.3114 0.084 Uiso 1 1 calc R
C10 C 0.5942(2) -0.23554(18) 0.2124(2) 0.0734(7) Uani 1 1 d .
H10 H 0.5925 -0.3040 0.2103 0.088 Uiso 1 1 calc R
C11 C 0.4975(2) -0.21250(18) 0.1555(2) 0.0717(6) Uani 1 1 d .
H11 H 0.4299 -0.2656 0.1152 0.086 Uiso 1 1 calc R
C12 C 0.49905(18) -0.11251(16) 0.15709(18) 0.0572(5) Uani 1 1 d .
H12 H 0.4326 -0.0980 0.1183 0.069 Uiso 1 1 calc R
C21 C 0.31206(14) 0.26279(14) 0.10256(15) 0.0445(4) Uani 1 1 d .
F22 F 0.32429(10) 0.12011(12) -0.03849(10) 0.0751(4) Uani 1 1 d .
C22 C 0.26437(16) 0.18413(17) -0.00409(16) 0.0532(5) Uani 1 1 d .
F23 F 0.11197(12) 0.09087(16) -0.18061(11) 0.1017(6) Uani 1 1 d .
C23 C 0.15535(18) 0.1672(2) -0.07816(17) 0.0661(6) Uani 1 1 d .
F24 F -0.01200(10) 0.21762(15) -0.11432(13) 0.0940(5) Uani 1 1 d .
C24 C 0.09189(16) 0.2307(2) -0.0437(2) 0.0668(6) Uani 1 1 d .
F25 F 0.07457(11) 0.36953(13) 0.09706(14) 0.0866(4) Uani 1 1 d .
C25 C 0.13607(16) 0.30827(19) 0.0638(2) 0.0602(5) Uani 1 1 d .
F26 F 0.28679(10) 0.40002(10) 0.23876(11) 0.0666(3) Uani 1 1 d .
C26 C 0.24456(16) 0.32290(16) 0.13537(17) 0.0507(4) Uani 1 1 d .
C31 C 0.45349(14) 0.27378(14) 0.31274(14) 0.0424(4) Uani 1 1 d .
F32 F 0.33418(10) 0.10137(9) 0.18449(10) 0.0610(3) Uani 1 1 d .
C32 C 0.38965(16) 0.17718(15) 0.28954(16) 0.0504(4) Uani 1 1 d .
F33 F 0.31433(14) 0.06172(11) 0.34278(13) 0.0852(4) Uani 1 1 d .
C33 C 0.37838(19) 0.15503(17) 0.36976(19) 0.0593(5) Uani 1 1 d .
F34 F 0.42345(14) 0.21016(13) 0.55681(12) 0.0829(4) Uani 1 1 d .
C34 C 0.4334(2) 0.23060(19) 0.47789(19) 0.0602(5) Uani 1 1 d .
F35 F 0.55324(11) 0.39995(11) 0.60989(9) 0.0669(3) Uani 1 1 d .
C35 C 0.49882(17) 0.32658(17) 0.50475(15) 0.0519(5) Uani 1 1 d .
F36 F 0.56899(9) 0.44389(9) 0.45291(9) 0.0533(3) Uani 1 1 d .
C36 C 0.50720(14) 0.34776(15) 0.42281(15) 0.0448(4) Uani 1 1 d .
C41 C 0.75692(14) 0.46222(15) 0.39424(15) 0.0445(4) Uani 1 1 d .
F42 F 0.85851(9) 0.32991(10) 0.38304(11) 0.0644(3) Uani 1 1 d .
C42 C 0.84427(15) 0.42265(17) 0.44374(16) 0.0505(4) Uani 1 1 d .
F43 F 1.00191(10) 0.42864(14) 0.59523(12) 0.0866(5) Uani 1 1 d .
C43 C 0.92146(16) 0.4738(2) 0.55352(19) 0.0637(6) Uani 1 1 d .
F44 F 0.99062(12) 0.62130(16) 0.72722(11) 0.1030(6) Uani 1 1 d .
C44 C 0.91628(18) 0.5706(2) 0.62040(17) 0.0708(7) Uani 1 1 d .
F45 F 0.82677(13) 0.70990(13) 0.64062(12) 0.0926(5) Uani 1 1 d .
C45 C 0.83420(18) 0.61484(19) 0.57647(18) 0.0655(6) Uani 1 1 d .
F46 F 0.68021(9) 0.61207(9) 0.43060(10) 0.0604(3) Uani 1 1 d .
C46 C 0.75786(15) 0.56102(16) 0.46593(16) 0.0512(4) Uani 1 1 d .
C51 C 0.72850(14) 0.41359(15) 0.19035(15) 0.0445(4) Uani 1 1 d .
F52 F 0.74821(10) 0.59925(9) 0.27693(10) 0.0606(3) Uani 1 1 d .
C52 C 0.76645(15) 0.51647(16) 0.20615(16) 0.0490(4) Uani 1 1 d .
F53 F 0.85633(13) 0.64428(12) 0.17347(14) 0.0839(4) Uani 1 1 d .
C53 C 0.82282(17) 0.54223(19) 0.15402(18) 0.0585(5) Uani 1 1 d .
F54 F 0.89736(12) 0.48522(15) 0.02753(13) 0.0885(5) Uani 1 1 d .
C54 C 0.84389(17) 0.4619(2) 0.08049(18) 0.0632(6) Uani 1 1 d .
F55 F 0.82790(12) 0.27862(13) -0.01079(12) 0.0824(4) Uani 1 1 d .
C55 C 0.80905(16) 0.3588(2) 0.06154(17) 0.0582(5) Uani 1 1 d .
F56 F 0.72376(10) 0.23184(10) 0.09239(11) 0.0647(3) Uani 1 1 d .
C56 C 0.75335(15) 0.33638(16) 0.11632(16) 0.0498(4) Uani 1 1 d .
C61 C 0.2154(4) 0.6955(4) 0.2641(3) 0.1233(13) Uani 1 1 d .
H61 H 0.1767 0.6457 0.1894 0.148 Uiso 1 1 calc R
C62 C 0.2888(5) 0.7864(5) 0.2941(4) 0.1417(17) Uani 1 1 d .
H62 H 0.3052 0.7978 0.2414 0.170 Uiso 1 1 calc R
C63 C 0.3398(4) 0.8633(3) 0.4046(4) 0.1265(14) Uani 1 1 d .
H63 H 0.3890 0.9282 0.4271 0.152 Uiso 1 1 calc R
C64 C 0.3160(4) 0.8412(3) 0.4779(3) 0.1099(11) Uani 1 1 d .
H64 H 0.3475 0.8921 0.5521 0.132 Uiso 1 1 calc R
C65 C 0.2492(5) 0.7490(5) 0.4461(4) 0.1394(16) Uani 1 1 d .
H65 H 0.2370 0.7335 0.4989 0.167 Uiso 1 1 calc R
C66 C 0.1983(4) 0.6768(4) 0.3400(4) 0.1353(15) Uani 1 1 d .
H66 H 0.1499 0.6121 0.3193 0.162 Uiso 1 1 calc R
C71 C 0.0274(4) -0.0782(3) -0.0663(5) 0.1342(16) Uani 1 1 d .
H71 H 0.0461 -0.1325 -0.1131 0.161 Uiso 1 1 calc R
C72 C 0.0862(3) -0.0390(4) 0.0453(5) 0.1293(16) Uani 1 1 d .
H72 H 0.1455 -0.0664 0.0764 0.155 Uiso 1 1 calc R
C73 C 0.0594(4) 0.0381(4) 0.1100(4) 0.1325(15) Uani 1 1 d .
H73 H 0.1007 0.0658 0.1872 0.159 Uiso 1 1 calc R
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 P1 C21 113.73(8) . .
C1 P1 C31 118.47(8) . .
C21 P1 C31 103.56(8) . .
C1 P1 C4 95.49(8) . .
C21 P1 C4 119.89(8) . .
C31 P1 C4 106.33(8) . .
O1 B1 C41 105.86(14) . .
O1 B1 C51 111.92(14) . .
C41 B1 C51 106.83(14) . .
O1 B1 C1 104.80(13) . .
C41 B1 C1 114.98(14) . .
C51 B1 C1 112.36(13) . .
C4 O1 B1 115.86(13) . .
C2 C1 B1 116.24(14) . .
C2 C1 P1 109.66(12) . .
B1 C1 P1 99.70(11) . .
C2 C1 H1 110.2 . .
B1 C1 H1 110.2 . .
P1 C1 H1 110.2 . .
C3 C2 C1 116.31(17) . .
C3 C2 H2A 108.2 . .
C1 C2 H2A 108.2 . .
C3 C2 H2B 108.2 . .
C1 C2 H2B 108.2 . .
H2A C2 H2B 107.4 . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
O1 C4 C5 112.06(14) . .
O1 C4 P1 95.25(11) . .
C5 C4 P1 117.87(13) . .
O1 C4 H4 110.3 . .
C5 C4 H4 110.3 . .
P1 C4 H4 110.3 . .
C6 C5 C4 122.18(17) . .
C6 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
C5 C6 C7 126.70(18) . .
C5 C6 H6 116.7 . .
C7 C6 H6 116.7 . .
C12 C7 C8 118.36(18) . .
C12 C7 C6 122.52(18) . .
C8 C7 C6 119.11(18) . .
C9 C8 C7 121.0(2) . .
C9 C8 H8 119.5 . .
C7 C8 H8 119.5 . .
C10 C9 C8 120.1(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 119.4(2) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C12 C11 C10 120.9(2) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C7 120.2(2) . .
C11 C12 H12 119.9 . .
C7 C12 H12 119.9 . .
C22 C21 C26 117.11(17) . .
C22 C21 P1 123.04(14) . .
C26 C21 P1 119.80(14) . .
F22 C22 C21 119.59(16) . .
F22 C22 C23 118.13(19) . .
C21 C22 C23 122.3(2) . .
F23 C23 C24 120.2(2) . .
F23 C23 C22 120.8(2) . .
C24 C23 C22 119.0(2) . .
F24 C24 C23 119.9(2) . .
F24 C24 C25 119.8(2) . .
C23 C24 C25 120.29(19) . .
F25 C25 C26 120.5(2) . .
F25 C25 C24 120.24(19) . .
C26 C25 C24 119.3(2) . .
F26 C26 C25 118.50(19) . .
F26 C26 C21 119.47(16) . .
C25 C26 C21 122.0(2) . .
C36 C31 C32 116.21(16) . .
C36 C31 P1 125.98(14) . .
C32 C31 P1 117.79(14) . .
F32 C32 C33 117.43(17) . .
F32 C32 C31 119.85(16) . .
C33 C32 C31 122.71(19) . .
F33 C33 C32 120.3(2) . .
F33 C33 C34 120.56(18) . .
C32 C33 C34 119.12(19) . .
F34 C34 C35 120.1(2) . .
F34 C34 C33 119.8(2) . .
C35 C34 C33 120.09(18) . .
F35 C35 C34 120.32(17) . .
F35 C35 C36 119.92(18) . .
C34 C35 C36 119.76(19) . .
F36 C36 C35 117.40(17) . .
F36 C36 C31 120.51(15) . .
C35 C36 C31 122.09(18) . .
C46 C41 C42 112.94(17) . .
C46 C41 B1 127.21(16) . .
C42 C41 B1 119.85(17) . .
F42 C42 C43 115.78(18) . .
F42 C42 C41 120.09(17) . .
C43 C42 C41 124.1(2) . .
F43 C43 C44 119.9(2) . .
F43 C43 C42 120.2(2) . .
C44 C43 C42 119.9(2) . .
F44 C44 C45 120.4(3) . .
F44 C44 C43 120.6(2) . .
C45 C44 C43 118.94(19) . .
F45 C45 C44 120.2(2) . .
F45 C45 C46 120.2(2) . .
C44 C45 C46 119.6(2) . .
F46 C46 C41 120.63(16) . .
F46 C46 C45 114.89(19) . .
C41 C46 C45 124.5(2) . .
C52 C51 C56 113.41(17) . .
C52 C51 B1 120.44(16) . .
C56 C51 B1 126.01(16) . .
F52 C52 C53 116.04(18) . .
F52 C52 C51 119.31(16) . .
C53 C52 C51 124.7(2) . .
F53 C53 C54 119.85(18) . .
F53 C53 C52 121.0(2) . .
C54 C53 C52 119.2(2) . .
F54 C54 C55 120.9(2) . .
F54 C54 C53 120.1(2) . .
C55 C54 C53 119.06(18) . .
F55 C55 C54 120.17(19) . .
F55 C55 C56 119.9(2) . .
C54 C55 C56 120.0(2) . .
F56 C56 C51 121.22(17) . .
F56 C56 C55 115.04(18) . .
C51 C56 C55 123.74(19) . .
C66 C61 C62 120.0(4) . .
C66 C61 H61 120.0 . .
C62 C61 H61 120.0 . .
C61 C62 C63 119.3(4) . .
C61 C62 H62 120.4 . .
C63 C62 H62 120.4 . .
C64 C63 C62 118.0(4) . .
C64 C63 H63 121.0 . .
C62 C63 H63 121.0 . .
C65 C64 C63 120.6(4) . .
C65 C64 H64 119.7 . .
C63 C64 H64 119.7 . .
C64 C65 C66 121.3(4) . .
C64 C65 H65 119.3 . .
C66 C65 H65 119.3 . .
C61 C66 C65 120.7(5) . .
C61 C66 H66 119.6 . .
C65 C66 H66 119.6 . .
C72 C71 C73 119.4(4) . 2
C72 C71 H71 120.3 . .
C73 C71 H71 120.3 2 .
C73 C72 C71 119.5(4) . .
C73 C72 H72 120.2 . .
C71 C72 H72 120.2 . .
C72 C73 C71 121.1(5) . 2
C72 C73 H73 119.5 . .
C71 C73 H73 119.5 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C1 1.7994(18) .
P1 C21 1.8108(18) .
P1 C31 1.8124(18) .
P1 C4 1.8657(18) .
B1 O1 1.490(2) .
B1 C41 1.642(3) .
B1 C51 1.660(3) .
B1 C1 1.717(2) .
O1 C4 1.390(2) .
C1 C2 1.562(2) .
C1 H1 0.9900 .
C2 C3 1.513(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C3 H3C 0.9700 .
C4 C5 1.488(3) .
C4 H4 0.9900 .
C5 C6 1.322(3) .
C5 H5 0.9400 .
C6 C7 1.467(3) .
C6 H6 0.9400 .
C7 C12 1.390(3) .
C7 C8 1.390(3) .
C8 C9 1.385(3) .
C8 H8 0.9400 .
C9 C10 1.373(3) .
C9 H9 0.9400 .
C10 C11 1.383(3) .
C10 H10 0.9400 .
C11 C12 1.381(3) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C21 C22 1.373(3) .
C21 C26 1.388(3) .
F22 C22 1.342(2) .
C22 C23 1.382(3) .
F23 C23 1.324(3) .
C23 C24 1.377(4) .
F24 C24 1.326(2) .
C24 C25 1.378(3) .
F25 C25 1.332(3) .
C25 C26 1.373(3) .
F26 C26 1.338(2) .
C31 C36 1.385(3) .
C31 C32 1.387(3) .
F32 C32 1.346(2) .
C32 C33 1.373(3) .
F33 C33 1.332(2) .
C33 C34 1.373(3) .
F34 C34 1.334(2) .
C34 C35 1.371(3) .
F35 C35 1.335(2) .
C35 C36 1.374(3) .
F36 C36 1.337(2) .
C41 C46 1.382(3) .
C41 C42 1.395(3) .
F42 C42 1.347(2) .
C42 C43 1.378(3) .
F43 C43 1.348(3) .
C43 C44 1.367(4) .
F44 C44 1.338(2) .
C44 C45 1.365(4) .
F45 C45 1.348(3) .
C45 C46 1.384(3) .
F46 C46 1.354(2) .
C51 C52 1.384(3) .
C51 C56 1.385(3) .
F52 C52 1.349(2) .
C52 C53 1.378(3) .
F53 C53 1.343(3) .
C53 C54 1.373(3) .
F54 C54 1.345(2) .
C54 C55 1.362(3) .
F55 C55 1.345(3) .
C55 C56 1.386(3) .
F56 C56 1.350(2) .
C61 C66 1.323(6) .
C61 C62 1.354(6) .
C61 H61 0.9400 .
C62 C63 1.401(7) .
C62 H62 0.9400 .
C63 C64 1.356(6) .
C63 H63 0.9400 .
C64 C65 1.316(6) .
C64 H64 0.9400 .
C65 C66 1.338(6) .
C65 H65 0.9400 .
C66 H66 0.9400 .
C71 C72 1.358(7) .
C71 C73 1.368(7) 2
C71 H71 0.9400 .
C72 C73 1.324(7) .
C72 H72 0.9400 .
C73 C71 1.368(7) 2
C73 H73 0.9400 .
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_4
C41 B1 O1 C4 157.36(14) . .
C51 B1 O1 C4 -86.62(17) . .
C1 B1 O1 C4 35.41(18) . .
O1 B1 C1 C2 -113.16(16) . .
C41 B1 C1 C2 131.06(16) . .
C51 B1 C1 C2 8.6(2) . .
O1 B1 C1 P1 4.54(14) . .
C41 B1 C1 P1 -111.24(14) . .
C51 B1 C1 P1 126.28(13) . .
C21 P1 C1 C2 -32.69(15) . .
C31 P1 C1 C2 -154.68(12) . .
C4 P1 C1 C2 93.40(13) . .
C21 P1 C1 B1 -155.20(11) . .
C31 P1 C1 B1 82.81(12) . .
C4 P1 C1 B1 -29.11(11) . .
B1 C1 C2 C3 -157.31(17) . .
P1 C1 C2 C3 90.63(18) . .
B1 O1 C4 C5 -177.17(14) . .
B1 O1 C4 P1 -54.23(15) . .
C1 P1 C4 O1 47.69(11) . .
C21 P1 C4 O1 169.12(10) . .
C31 P1 C4 O1 -74.12(12) . .
C1 P1 C4 C5 166.06(14) . .
C21 P1 C4 C5 -72.51(16) . .
C31 P1 C4 C5 44.25(15) . .
O1 C4 C5 C6 -0.7(2) . .
P1 C4 C5 C6 -109.77(18) . .
C4 C5 C6 C7 -179.42(17) . .
C5 C6 C7 C12 -17.7(3) . .
C5 C6 C7 C8 161.5(2) . .
C12 C7 C8 C9 1.6(3) . .
C6 C7 C8 C9 -177.6(2) . .
C7 C8 C9 C10 -0.7(4) . .
C8 C9 C10 C11 -0.4(4) . .
C9 C10 C11 C12 0.6(4) . .
C10 C11 C12 C7 0.3(4) . .
C8 C7 C12 C11 -1.4(3) . .
C6 C7 C12 C11 177.8(2) . .
C1 P1 C21 C22 108.36(17) . .
C31 P1 C21 C22 -121.72(16) . .
C4 P1 C21 C22 -3.5(2) . .
C1 P1 C21 C26 -69.36(17) . .
C31 P1 C21 C26 60.55(16) . .
C4 P1 C21 C26 178.73(14) . .
C26 C21 C22 F22 -176.70(17) . .
P1 C21 C22 F22 5.5(3) . .
C26 C21 C22 C23 2.6(3) . .
P1 C21 C22 C23 -175.19(17) . .
F22 C22 C23 F23 -1.0(3) . .
C21 C22 C23 F23 179.7(2) . .
F22 C22 C23 C24 178.7(2) . .
C21 C22 C23 C24 -0.6(3) . .
F23 C23 C24 F24 -2.1(3) . .
C22 C23 C24 F24 178.2(2) . .
F23 C23 C24 C25 178.3(2) . .
C22 C23 C24 C25 -1.4(3) . .
F24 C24 C25 F25 0.5(3) . .
C23 C24 C25 F25 -179.9(2) . .
F24 C24 C25 C26 -178.4(2) . .
C23 C24 C25 C26 1.3(3) . .
F25 C25 C26 F26 -0.2(3) . .
C24 C25 C26 F26 178.66(19) . .
F25 C25 C26 C21 -177.97(18) . .
C24 C25 C26 C21 0.9(3) . .
C22 C21 C26 F26 179.49(17) . .
P1 C21 C26 F26 -2.7(2) . .
C22 C21 C26 C25 -2.7(3) . .
P1 C21 C26 C25 175.11(16) . .
C1 P1 C31 C36 0.90(19) . .
C21 P1 C31 C36 -126.09(16) . .
C4 P1 C31 C36 106.69(16) . .
C1 P1 C31 C32 179.69(13) . .
C21 P1 C31 C32 52.71(16) . .
C4 P1 C31 C32 -74.51(16) . .
C36 C31 C32 F32 179.52(16) . .
P1 C31 C32 F32 0.6(2) . .
C36 C31 C32 C33 0.6(3) . .
P1 C31 C32 C33 -178.28(16) . .
F32 C32 C33 F33 -0.2(3) . .
C31 C32 C33 F33 178.71(18) . .
F32 C32 C33 C34 -179.75(18) . .
C31 C32 C33 C34 -0.8(3) . .
F33 C33 C34 F34 0.6(3) . .
C32 C33 C34 F34 -179.85(19) . .
F33 C33 C34 C35 -179.77(19) . .
C32 C33 C34 C35 -0.2(3) . .
F34 C34 C35 F35 0.2(3) . .
C33 C34 C35 F35 -179.41(19) . .
F34 C34 C35 C36 -178.94(18) . .
C33 C34 C35 C36 1.4(3) . .
F35 C35 C36 F36 -1.4(3) . .
C34 C35 C36 F36 177.75(17) . .
F35 C35 C36 C31 179.18(16) . .
C34 C35 C36 C31 -1.7(3) . .
C32 C31 C36 F36 -178.77(16) . .
P1 C31 C36 F36 0.0(2) . .
C32 C31 C36 C35 0.6(3) . .
P1 C31 C36 C35 179.44(14) . .
O1 B1 C41 C46 -141.03(18) . .
C51 B1 C41 C46 99.5(2) . .
C1 B1 C41 C46 -25.9(2) . .
O1 B1 C41 C42 39.9(2) . .
C51 B1 C41 C42 -79.51(19) . .
C1 B1 C41 C42 155.08(16) . .
C46 C41 C42 F42 -176.24(16) . .
B1 C41 C42 F42 2.9(3) . .
C46 C41 C42 C43 2.4(3) . .
B1 C41 C42 C43 -178.43(18) . .
F42 C42 C43 F43 -2.8(3) . .
C41 C42 C43 F43 178.53(17) . .
F42 C42 C43 C44 177.34(18) . .
C41 C42 C43 C44 -1.3(3) . .
F43 C43 C44 F44 0.1(3) . .
C42 C43 C44 F44 -179.99(19) . .
F43 C43 C44 C45 179.97(19) . .
C42 C43 C44 C45 -0.2(3) . .
F44 C44 C45 F45 -0.5(3) . .
C43 C44 C45 F45 179.7(2) . .
F44 C44 C45 C46 -179.8(2) . .
C43 C44 C45 C46 0.4(3) . .
C42 C41 C46 F46 178.52(16) . .
B1 C41 C46 F46 -0.6(3) . .
C42 C41 C46 C45 -2.2(3) . .
B1 C41 C46 C45 178.73(18) . .
F45 C45 C46 F46 1.0(3) . .
C44 C45 C46 F46 -179.75(19) . .
F45 C45 C46 C41 -178.40(19) . .
C44 C45 C46 C41 0.9(3) . .
O1 B1 C51 C52 -172.37(15) . .
C41 B1 C51 C52 -56.9(2) . .
C1 B1 C51 C52 70.0(2) . .
O1 B1 C51 C56 3.0(2) . .
C41 B1 C51 C56 118.43(18) . .
C1 B1 C51 C56 -114.59(19) . .
C56 C51 C52 F52 -179.58(15) . .
B1 C51 C52 F52 -3.7(2) . .
C56 C51 C52 C53 0.5(3) . .
B1 C51 C52 C53 176.42(17) . .
F52 C52 C53 F53 -0.3(3) . .
C51 C52 C53 F53 179.60(17) . .
F52 C52 C53 C54 -179.74(17) . .
C51 C52 C53 C54 0.2(3) . .
F53 C53 C54 F54 -0.4(3) . .
C52 C53 C54 F54 179.01(18) . .
F53 C53 C54 C55 -179.82(18) . .
C52 C53 C54 C55 -0.4(3) . .
F54 C54 C55 F55 0.1(3) . .
C53 C54 C55 F55 179.45(18) . .
F54 C54 C55 C56 -179.50(18) . .
C53 C54 C55 C56 -0.1(3) . .
C52 C51 C56 F56 179.09(16) . .
B1 C51 C56 F56 3.4(3) . .
C52 C51 C56 C55 -1.0(3) . .
B1 C51 C56 C55 -176.67(17) . .
F55 C55 C56 F56 1.2(3) . .
C54 C55 C56 F56 -179.24(17) . .
F55 C55 C56 C51 -178.68(17) . .
C54 C55 C56 C51 0.9(3) . .
C66 C61 C62 C63 -4.6(8) . .
C61 C62 C63 C64 2.3(7) . .
C62 C63 C64 C65 1.7(7) . .
C63 C64 C65 C66 -3.5(8) . .
C62 C61 C66 C65 2.9(8) . .
C64 C65 C66 C61 1.2(9) . .
C73 C71 C72 C73 -0.7(7) 2 .
C71 C72 C73 C71 0.7(7) . 2
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 270 41 ' '
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139160061
