#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/35/7103554.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_7103554
loop_
_publ_author_name
'Wang, Huadong'
'Fröhlich, Roland'
'Kehr, Gerald'
'Erker, Gerhard'
_publ_section_title
;
 Heterolytic dihydrogen activation with the
 1,8-bis(diphenylphosphino)naphthalene/B(C6F5)3 pair and its
 application for metal-free catalytic hydrogenation of silyl enol
 ethers.
;
_journal_issue                   45
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              5966
_journal_page_last               5968
_journal_paper_doi               10.1039/b813286k
_journal_year                    2008
_chemical_formula_sum            'C52 H28 B F15 P2'
_chemical_formula_weight         1010.49
_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   'at P1 and B1 from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.853(2)
_cell_angle_beta                 99.692(2)
_cell_angle_gamma                94.678(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7493(5)
_cell_length_b                   13.3554(6)
_cell_length_c                   19.3935(9)
_cell_measurement_reflns_used    5644
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      0.88
_cell_volume                     2427.8(2)
_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 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Nonius KappaCCD APEXII'
_diffrn_measurement_method       'ω andφ 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  0.062
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            29126
_diffrn_reflns_theta_full        68.05
_diffrn_reflns_theta_max         68.05
_diffrn_reflns_theta_min         4.52
_exptl_absorpt_coefficient_mu    1.645
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_correction_T_min  0.5591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo (Otwinowski, Borek, Majewski & Minor, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8515
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0603
_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)+(0.0865P)²+1.2110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1613
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                6735
_reflns_number_total             8515
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813286k.txt
_cod_data_source_block           erk4541b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7103554
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 0.24924(7) 0.09338(5) 0.21400(4) 0.04951(19) Uani 1 1 d . . .
H1A H 0.188(3) 0.004(2) 0.2107(14) 0.046(7) Uiso 1 1 d . . .
P2 P -0.01003(7) 0.08456(6) 0.28887(4) 0.05119(19) Uani 1 1 d . . .
C1 C 0.3246(3) 0.1496(2) 0.30612(15) 0.0507(6) Uani 1 1 d . . .
C2 C 0.4582(3) 0.1989(2) 0.31449(16) 0.0578(7) Uani 1 1 d . . .
H2 H 0.4940 0.2065 0.2735 0.069 Uiso 1 1 calc R . .
C3 C 0.5425(3) 0.2379(3) 0.38174(18) 0.0654(8) Uani 1 1 d . . .
H3 H 0.6310 0.2744 0.3857 0.078 Uiso 1 1 calc R . .
C4 C 0.4949(3) 0.2222(3) 0.44091(18) 0.0646(8) Uani 1 1 d . . .
H4 H 0.5532 0.2446 0.4860 0.078 Uiso 1 1 calc R . .
C5 C 0.3147(3) 0.1581(3) 0.49988(18) 0.0707(9) Uani 1 1 d . . .
H5 H 0.3771 0.1791 0.5439 0.085 Uiso 1 1 calc R . .
C6 C 0.1823(3) 0.1137(3) 0.49797(18) 0.0741(9) Uani 1 1 d . . .
H6 H 0.1551 0.1006 0.5400 0.089 Uiso 1 1 calc R . .
C7 C 0.0883(3) 0.0882(3) 0.43321(17) 0.0637(8) Uani 1 1 d . . .
H7 H -0.0037 0.0608 0.4329 0.076 Uiso 1 1 calc R . .
C8 C 0.1242(3) 0.1014(2) 0.36942(15) 0.0533(6) Uani 1 1 d . . .
C9 C 0.2659(3) 0.1399(2) 0.36887(15) 0.0511(6) Uani 1 1 d . . .
C10 C 0.3585(3) 0.1725(2) 0.43585(15) 0.0571(7) Uani 1 1 d . . .
C11 C 0.3892(3) 0.0719(2) 0.16509(15) 0.0534(6) Uani 1 1 d . . .
C12 C 0.4560(3) -0.0158(2) 0.16844(16) 0.0583(7) Uani 1 1 d . . .
H12 H 0.4290 -0.0616 0.1964 0.070 Uiso 1 1 calc R . .
C13 C 0.5621(3) -0.0351(3) 0.13065(18) 0.0681(8) Uani 1 1 d . . .
H13 H 0.6075 -0.0942 0.1328 0.082 Uiso 1 1 calc R . .
C14 C 0.6016(3) 0.0323(3) 0.08965(18) 0.0711(9) Uani 1 1 d . . .
H14 H 0.6734 0.0184 0.0636 0.085 Uiso 1 1 calc R . .
C15 C 0.5371(3) 0.1194(3) 0.08652(17) 0.0680(8) Uani 1 1 d . . .
H15 H 0.5653 0.1651 0.0588 0.082 Uiso 1 1 calc R . .
C16 C 0.4304(3) 0.1398(3) 0.12437(16) 0.0606(7) Uani 1 1 d . . .
H16 H 0.3861 0.1995 0.1224 0.073 Uiso 1 1 calc R . .
C21 C 0.1379(3) 0.1724(2) 0.17121(16) 0.0549(7) Uani 1 1 d . . .
C22 C 0.0436(3) 0.1288(3) 0.10864(17) 0.0635(8) Uani 1 1 d . . .
H22 H 0.0361 0.0580 0.0896 0.076 Uiso 1 1 calc R . .
C23 C -0.0394(3) 0.1912(3) 0.0746(2) 0.0756(10) Uani 1 1 d . . .
H23 H -0.1041 0.1627 0.0323 0.091 Uiso 1 1 calc R . .
C24 C -0.0271(4) 0.2948(3) 0.1025(2) 0.0847(11) Uani 1 1 d . . .
H24 H -0.0838 0.3365 0.0791 0.102 Uiso 1 1 calc R . .
C25 C 0.0663(4) 0.3377(3) 0.1637(2) 0.0824(10) Uani 1 1 d . . .
H25 H 0.0740 0.4087 0.1820 0.099 Uiso 1 1 calc R . .
C26 C 0.1494(4) 0.2771(2) 0.19872(19) 0.0677(8) Uani 1 1 d . . .
H26 H 0.2135 0.3066 0.2410 0.081 Uiso 1 1 calc R . .
C31 C -0.1520(3) -0.0028(2) 0.30291(15) 0.0519(6) Uani 1 1 d . . .
C32 C -0.1617(3) -0.1051(2) 0.27032(17) 0.0605(7) Uani 1 1 d . . .
H32 H -0.0934 -0.1278 0.2441 0.073 Uiso 1 1 calc R . .
C33 C -0.2711(4) -0.1750(2) 0.27584(19) 0.0703(8) Uani 1 1 d . . .
H33 H -0.2750 -0.2447 0.2545 0.084 Uiso 1 1 calc R . .
C34 C -0.3731(3) -0.1422(3) 0.31239(18) 0.0659(8) Uani 1 1 d . . .
H34 H -0.4483 -0.1891 0.3151 0.079 Uiso 1 1 calc R . .
C35 C -0.3658(3) -0.0406(3) 0.34518(17) 0.0621(7) Uani 1 1 d . . .
H35 H -0.4356 -0.0185 0.3706 0.075 Uiso 1 1 calc R . .
C36 C -0.2557(3) 0.0292(2) 0.34090(16) 0.0575(7) Uani 1 1 d . . .
H36 H -0.2510 0.0984 0.3637 0.069 Uiso 1 1 calc R . .
C41 C -0.0811(3) 0.2075(2) 0.30076(16) 0.0538(6) Uani 1 1 d . . .
C42 C -0.1852(3) 0.2206(3) 0.24587(18) 0.0639(8) Uani 1 1 d . . .
H42 H -0.2185 0.1657 0.2069 0.077 Uiso 1 1 calc R . .
C43 C -0.2411(4) 0.3134(3) 0.2474(2) 0.0765(10) Uani 1 1 d . . .
H43 H -0.3120 0.3207 0.2100 0.092 Uiso 1 1 calc R . .
C44 C -0.1926(4) 0.3936(3) 0.3035(2) 0.0848(11) Uani 1 1 d . . .
H44 H -0.2295 0.4566 0.3045 0.102 Uiso 1 1 calc R . .
C45 C -0.0900(4) 0.3823(3) 0.3583(2) 0.0898(12) Uani 1 1 d . . .
H45 H -0.0570 0.4379 0.3968 0.108 Uiso 1 1 calc R . .
C46 C -0.0343(4) 0.2897(3) 0.3575(2) 0.0721(9) Uani 1 1 d . . .
H46 H 0.0354 0.2828 0.3957 0.087 Uiso 1 1 calc R . .
B1 B 0.1465(4) 0.7563(3) 0.1889(2) 0.0605(8) Uani 1 1 d . . .
H1 H 0.182(3) 0.845(2) 0.1908(15) 0.058(8) Uiso 1 1 d . . .
C51 C 0.0081(3) 0.7186(2) 0.12667(16) 0.0552(7) Uani 1 1 d . . .
C52 C -0.0682(3) 0.7865(2) 0.09541(16) 0.0567(7) Uani 1 1 d . . .
F52 F -0.0366(2) 0.88920(13) 0.12096(10) 0.0738(5) Uani 1 1 d . . .
C53 C -0.1757(3) 0.7579(2) 0.03702(16) 0.0613(7) Uani 1 1 d . . .
F53 F -0.2428(2) 0.83031(17) 0.00984(11) 0.0857(6) Uani 1 1 d . . .
C54 C -0.2112(3) 0.6570(3) 0.00531(16) 0.0626(8) Uani 1 1 d . . .
F54 F -0.3119(2) 0.62858(18) -0.05287(10) 0.0854(6) Uani 1 1 d . . .
C55 C -0.1418(3) 0.5848(2) 0.03445(17) 0.0626(7) Uani 1 1 d . . .
F55 F -0.1770(2) 0.48480(15) 0.00568(12) 0.0833(6) Uani 1 1 d . . .
C56 C -0.0365(3) 0.6168(2) 0.09330(16) 0.0572(7) Uani 1 1 d . . .
F56 F 0.0284(2) 0.54152(13) 0.11879(11) 0.0763(5) Uani 1 1 d . . .
C61 C 0.2744(3) 0.6931(3) 0.16735(18) 0.0661(8) Uani 1 1 d . . .
C62 C 0.3340(4) 0.7129(3) 0.10904(19) 0.0737(9) Uani 1 1 d . . .
F62 F 0.2823(2) 0.78057(18) 0.07193(12) 0.0909(6) Uani 1 1 d . . .
C63 C 0.4408(4) 0.6648(4) 0.0868(2) 0.0895(11) Uani 1 1 d . . .
F63 F 0.4923(3) 0.6860(3) 0.03061(16) 0.1294(10) Uani 1 1 d . . .
C64 C 0.4948(4) 0.5931(4) 0.1204(3) 0.0935(13) Uani 1 1 d . . .
F64 F 0.5997(3) 0.5412(3) 0.0987(2) 0.1444(12) Uani 1 1 d . . .
C65 C 0.4415(4) 0.5678(4) 0.1767(3) 0.0965(13) Uani 1 1 d . . .
F65 F 0.4880(3) 0.4937(3) 0.20946(19) 0.1456(12) Uani 1 1 d . . .
C66 C 0.3321(4) 0.6183(3) 0.1986(2) 0.0810(10) Uani 1 1 d . . .
F66 F 0.2786(3) 0.5874(2) 0.25230(15) 0.1133(9) Uani 1 1 d . . .
C71 C 0.1277(3) 0.7570(2) 0.27080(17) 0.0589(7) Uani 1 1 d . . .
C72 C 0.0312(4) 0.6961(2) 0.29408(18) 0.0667(8) Uani 1 1 d . . .
F72 F -0.0630(2) 0.62585(16) 0.24637(11) 0.0903(6) Uani 1 1 d . . .
C73 C 0.0245(4) 0.7007(3) 0.3655(2) 0.0781(10) Uani 1 1 d . . .
F73 F -0.0730(3) 0.63938(19) 0.38417(14) 0.1116(8) Uani 1 1 d . . .
C74 C 0.1188(5) 0.7689(3) 0.41711(18) 0.0806(10) Uani 1 1 d . . .
F74 F 0.1151(3) 0.7719(2) 0.48678(12) 0.1153(9) Uani 1 1 d . . .
C75 C 0.2145(4) 0.8320(3) 0.3972(2) 0.0765(9) Uani 1 1 d . . .
F75 F 0.3082(3) 0.8995(2) 0.44792(12) 0.1073(8) Uani 1 1 d . . .
C76 C 0.2165(3) 0.8259(2) 0.32632(18) 0.0641(8) Uani 1 1 d . . .
F76 F 0.31354(19) 0.89263(16) 0.31114(11) 0.0826(6) Uani 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 0.0181 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'
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
_geom_angle_publ_flag
C21 P1 C11 107.70(13) . . ?
C21 P1 C1 113.60(14) . . ?
C11 P1 C1 108.61(12) . . ?
C41 P2 C8 102.14(13) . . ?
C41 P2 C31 102.51(12) . . ?
C8 P2 C31 105.00(12) . . ?
C2 C1 C9 119.5(3) . . ?
C2 C1 P1 112.8(2) . . ?
C9 C1 P1 127.4(2) . . ?
C1 C2 C3 122.6(3) . . ?
C4 C3 C2 119.1(3) . . ?
C3 C4 C10 120.9(3) . . ?
C6 C5 C10 120.4(3) . . ?
C5 C6 C7 119.3(3) . . ?
C8 C7 C6 122.9(3) . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 P2 120.6(2) . . ?
C9 C8 P2 120.1(2) . . ?
C10 C9 C8 117.6(2) . . ?
C10 C9 C1 116.2(2) . . ?
C8 C9 C1 126.3(2) . . ?
C4 C10 C5 118.3(3) . . ?
C4 C10 C9 121.3(3) . . ?
C5 C10 C9 120.4(3) . . ?
C16 C11 C12 120.0(3) . . ?
C16 C11 P1 121.6(2) . . ?
C12 C11 P1 118.4(2) . . ?
C13 C12 C11 119.7(3) . . ?
C12 C13 C14 120.1(3) . . ?
C15 C14 C13 120.6(3) . . ?
C14 C15 C16 119.9(3) . . ?
C15 C16 C11 119.7(3) . . ?
C26 C21 C22 120.3(3) . . ?
C26 C21 P1 120.3(2) . . ?
C22 C21 P1 119.4(2) . . ?
C23 C22 C21 119.0(3) . . ?
C24 C23 C22 120.1(4) . . ?
C25 C24 C23 120.9(3) . . ?
C24 C25 C26 120.1(4) . . ?
C25 C26 C21 119.6(3) . . ?
C32 C31 C36 118.4(3) . . ?
C32 C31 P2 117.8(2) . . ?
C36 C31 P2 123.6(2) . . ?
C31 C32 C33 120.9(3) . . ?
C34 C33 C32 119.9(3) . . ?
C33 C34 C35 120.2(3) . . ?
C34 C35 C36 120.2(3) . . ?
C35 C36 C31 120.3(3) . . ?
C46 C41 C42 118.1(3) . . ?
C46 C41 P2 125.4(2) . . ?
C42 C41 P2 116.4(2) . . ?
C41 C42 C43 121.3(3) . . ?
C44 C43 C42 119.7(3) . . ?
C43 C44 C45 120.0(3) . . ?
C44 C45 C46 120.8(4) . . ?
C41 C46 C45 120.2(3) . . ?
C51 B1 C71 117.0(3) . . ?
C51 B1 C61 109.1(3) . . ?
C71 B1 C61 112.3(3) . . ?
C52 C51 C56 112.6(3) . . ?
C52 C51 B1 122.5(3) . . ?
C56 C51 B1 124.5(3) . . ?
F52 C52 C53 115.5(3) . . ?
F52 C52 C51 120.1(3) . . ?
C53 C52 C51 124.3(3) . . ?
F53 C53 C54 119.9(3) . . ?
F53 C53 C52 119.9(3) . . ?
C54 C53 C52 120.1(3) . . ?
F54 C54 C53 120.7(3) . . ?
F54 C54 C55 120.6(3) . . ?
C53 C54 C55 118.7(3) . . ?
F55 C55 C56 120.8(3) . . ?
F55 C55 C54 120.1(3) . . ?
C56 C55 C54 119.1(3) . . ?
F56 C56 C55 115.9(3) . . ?
F56 C56 C51 119.0(3) . . ?
C55 C56 C51 125.0(3) . . ?
C66 C61 C62 113.8(3) . . ?
C66 C61 B1 127.5(3) . . ?
C62 C61 B1 118.7(3) . . ?
F62 C62 C63 117.0(4) . . ?
F62 C62 C61 119.6(3) . . ?
C63 C62 C61 123.4(4) . . ?
F63 C63 C64 119.1(4) . . ?
F63 C63 C62 120.8(5) . . ?
C64 C63 C62 120.1(4) . . ?
C63 C64 F64 122.0(4) . . ?
C63 C64 C65 120.3(4) . . ?
F64 C64 C65 117.7(5) . . ?
F65 C65 C64 122.2(4) . . ?
F65 C65 C66 119.2(4) . . ?
C64 C65 C66 118.6(4) . . ?
F66 C66 C61 119.7(3) . . ?
F66 C66 C65 116.4(4) . . ?
C61 C66 C65 123.8(4) . . ?
C72 C71 C76 113.2(3) . . ?
C72 C71 B1 127.8(3) . . ?
C76 C71 B1 119.0(3) . . ?
F72 C72 C71 120.2(3) . . ?
F72 C72 C73 116.0(3) . . ?
C71 C72 C73 123.8(3) . . ?
F73 C73 C74 120.2(3) . . ?
F73 C73 C72 120.5(4) . . ?
C74 C73 C72 119.3(3) . . ?
F74 C74 C75 121.1(4) . . ?
F74 C74 C73 119.5(4) . . ?
C75 C74 C73 119.4(3) . . ?
F75 C75 C74 119.8(3) . . ?
F75 C75 C76 120.7(4) . . ?
C74 C75 C76 119.5(3) . . ?
F76 C76 C75 115.7(3) . . ?
F76 C76 C71 119.6(3) . . ?
C75 C76 C71 124.7(3) . . ?
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 C21 1.788(3) . ?
P1 C11 1.800(3) . ?
P1 C1 1.805(3) . ?
P2 C41 1.824(3) . ?
P2 C8 1.826(3) . ?
P2 C31 1.826(3) . ?
C1 C2 1.379(4) . ?
C1 C9 1.451(4) . ?
C2 C3 1.401(4) . ?
C3 C4 1.353(4) . ?
C4 C10 1.416(4) . ?
C5 C6 1.367(5) . ?
C5 C10 1.420(4) . ?
C6 C7 1.390(4) . ?
C7 C8 1.379(4) . ?
C8 C9 1.437(4) . ?
C9 C10 1.421(4) . ?
C11 C16 1.388(4) . ?
C11 C12 1.393(4) . ?
C12 C13 1.378(4) . ?
C13 C14 1.381(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.387(4) . ?
C21 C26 1.387(4) . ?
C21 C22 1.389(4) . ?
C22 C23 1.387(4) . ?
C23 C24 1.374(6) . ?
C24 C25 1.364(6) . ?
C25 C26 1.379(5) . ?
C31 C32 1.382(4) . ?
C31 C36 1.397(4) . ?
C32 C33 1.391(4) . ?
C33 C34 1.369(5) . ?
C34 C35 1.376(5) . ?
C35 C36 1.387(4) . ?
C41 C46 1.385(5) . ?
C41 C42 1.388(4) . ?
C42 C43 1.391(5) . ?
C43 C44 1.363(6) . ?
C44 C45 1.371(6) . ?
C45 C46 1.389(5) . ?
B1 C51 1.626(5) . ?
B1 C71 1.628(5) . ?
B1 C61 1.630(5) . ?
C51 C52 1.382(4) . ?
C51 C56 1.390(4) . ?
C52 F52 1.358(3) . ?
C52 C53 1.378(4) . ?
C53 F53 1.349(3) . ?
C53 C54 1.362(5) . ?
C54 F54 1.337(4) . ?
C54 C55 1.375(5) . ?
C55 F55 1.340(3) . ?
C55 C56 1.374(4) . ?
C56 F56 1.357(3) . ?
C61 C66 1.373(5) . ?
C61 C62 1.413(5) . ?
C62 F62 1.336(4) . ?
C62 C63 1.357(6) . ?
C63 F63 1.340(5) . ?
C63 C64 1.348(6) . ?
C64 F64 1.362(5) . ?
C64 C65 1.370(6) . ?
C65 F65 1.343(5) . ?
C65 C66 1.391(5) . ?
C66 F66 1.356(4) . ?
C71 C72 1.381(4) . ?
C71 C76 1.392(4) . ?
C72 F72 1.351(4) . ?
C72 C73 1.388(5) . ?
C73 F73 1.344(4) . ?
C73 C74 1.373(6) . ?
C74 F74 1.351(4) . ?
C74 C75 1.358(6) . ?
C75 F75 1.358(4) . ?
C75 C76 1.366(5) . ?
C76 F76 1.354(4) . ?
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
C21 P1 C1 C2 -96.7(2) . . . . ?
C11 P1 C1 C2 23.1(3) . . . . ?
C21 P1 C1 C9 89.3(3) . . . . ?
C11 P1 C1 C9 -150.8(2) . . . . ?
C9 C1 C2 C3 1.9(4) . . . . ?
P1 C1 C2 C3 -172.6(2) . . . . ?
C1 C2 C3 C4 3.6(5) . . . . ?
C2 C3 C4 C10 -3.7(5) . . . . ?
C10 C5 C6 C7 -3.7(6) . . . . ?
C5 C6 C7 C8 3.0(6) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
C6 C7 C8 P2 -170.8(3) . . . . ?
C41 P2 C8 C7 81.1(3) . . . . ?
C31 P2 C8 C7 -25.6(3) . . . . ?
C41 P2 C8 C9 -91.8(2) . . . . ?
C31 P2 C8 C9 161.5(2) . . . . ?
C7 C8 C9 C10 -6.4(4) . . . . ?
P2 C8 C9 C10 166.6(2) . . . . ?
C7 C8 C9 C1 174.1(3) . . . . ?
P2 C8 C9 C1 -12.9(4) . . . . ?
C2 C1 C9 C10 -6.9(4) . . . . ?
P1 C1 C9 C10 166.7(2) . . . . ?
C2 C1 C9 C8 172.6(3) . . . . ?
P1 C1 C9 C8 -13.8(4) . . . . ?
C3 C4 C10 C5 179.8(3) . . . . ?
C3 C4 C10 C9 -1.6(5) . . . . ?
C6 C5 C10 C4 177.7(3) . . . . ?
C6 C5 C10 C9 -0.8(5) . . . . ?
C8 C9 C10 C4 -172.7(3) . . . . ?
C1 C9 C10 C4 6.9(4) . . . . ?
C8 C9 C10 C5 5.8(4) . . . . ?
C1 C9 C10 C5 -174.7(3) . . . . ?
C21 P1 C11 C16 24.6(3) . . . . ?
C1 P1 C11 C16 -98.8(3) . . . . ?
C21 P1 C11 C12 -155.0(2) . . . . ?
C1 P1 C11 C12 81.5(3) . . . . ?
C16 C11 C12 C13 -0.6(4) . . . . ?
P1 C11 C12 C13 179.0(2) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 0.6(5) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C14 C15 C16 C11 -0.2(5) . . . . ?
C12 C11 C16 C15 0.7(5) . . . . ?
P1 C11 C16 C15 -178.9(2) . . . . ?
C11 P1 C21 C26 -99.8(3) . . . . ?
C1 P1 C21 C26 20.5(3) . . . . ?
C11 P1 C21 C22 77.7(2) . . . . ?
C1 P1 C21 C22 -162.0(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
P1 C21 C22 C23 -178.1(2) . . . . ?
C21 C22 C23 C24 0.4(5) . . . . ?
C22 C23 C24 C25 0.1(5) . . . . ?
C23 C24 C25 C26 -0.4(6) . . . . ?
C24 C25 C26 C21 0.3(5) . . . . ?
C22 C21 C26 C25 0.2(5) . . . . ?
P1 C21 C26 C25 177.7(3) . . . . ?
C41 P2 C31 C32 153.6(2) . . . . ?
C8 P2 C31 C32 -100.0(2) . . . . ?
C41 P2 C31 C36 -22.3(3) . . . . ?
C8 P2 C31 C36 84.1(3) . . . . ?
C36 C31 C32 C33 -0.8(4) . . . . ?
P2 C31 C32 C33 -176.9(2) . . . . ?
C31 C32 C33 C34 1.7(5) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 0.4(5) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
P2 C31 C36 C35 175.6(2) . . . . ?
C8 P2 C41 C46 1.9(3) . . . . ?
C31 P2 C41 C46 110.5(3) . . . . ?
C8 P2 C41 C42 178.0(2) . . . . ?
C31 P2 C41 C42 -73.4(2) . . . . ?
C46 C41 C42 C43 0.1(4) . . . . ?
P2 C41 C42 C43 -176.3(2) . . . . ?
C41 C42 C43 C44 0.5(5) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C43 C44 C45 C46 0.0(6) . . . . ?
C42 C41 C46 C45 -0.7(5) . . . . ?
P2 C41 C46 C45 175.4(3) . . . . ?
C44 C45 C46 C41 0.6(6) . . . . ?
C71 B1 C51 C52 101.8(3) . . . . ?
C61 B1 C51 C52 -129.3(3) . . . . ?
C71 B1 C51 C56 -86.4(4) . . . . ?
C61 B1 C51 C56 42.5(4) . . . . ?
C56 C51 C52 F52 -179.0(3) . . . . ?
B1 C51 C52 F52 -6.3(4) . . . . ?
C56 C51 C52 C53 -0.8(4) . . . . ?
B1 C51 C52 C53 171.9(3) . . . . ?
F52 C52 C53 F53 -0.9(4) . . . . ?
C51 C52 C53 F53 -179.2(3) . . . . ?
F52 C52 C53 C54 177.0(3) . . . . ?
C51 C52 C53 C54 -1.3(5) . . . . ?
F53 C53 C54 F54 0.2(4) . . . . ?
C52 C53 C54 F54 -177.7(3) . . . . ?
F53 C53 C54 C55 -179.5(3) . . . . ?
C52 C53 C54 C55 2.6(5) . . . . ?
F54 C54 C55 F55 -1.6(5) . . . . ?
C53 C54 C55 F55 178.1(3) . . . . ?
F54 C54 C55 C56 178.5(3) . . . . ?
C53 C54 C55 C56 -1.7(5) . . . . ?
F55 C55 C56 F56 0.8(4) . . . . ?
C54 C55 C56 F56 -179.4(3) . . . . ?
F55 C55 C56 C51 179.6(3) . . . . ?
C54 C55 C56 C51 -0.5(5) . . . . ?
C52 C51 C56 F56 -179.5(2) . . . . ?
B1 C51 C56 F56 8.0(4) . . . . ?
C52 C51 C56 C55 1.7(4) . . . . ?
B1 C51 C56 C55 -170.8(3) . . . . ?
C51 B1 C61 C66 -109.0(4) . . . . ?
C71 B1 C61 C66 22.5(5) . . . . ?
C51 B1 C61 C62 69.2(4) . . . . ?
C71 B1 C61 C62 -159.3(3) . . . . ?
C66 C61 C62 F62 176.8(3) . . . . ?
B1 C61 C62 F62 -1.7(5) . . . . ?
C66 C61 C62 C63 -1.6(5) . . . . ?
B1 C61 C62 C63 179.9(3) . . . . ?
F62 C62 C63 F63 0.8(5) . . . . ?
C61 C62 C63 F63 179.3(3) . . . . ?
F62 C62 C63 C64 -177.8(4) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
F63 C63 C64 F64 -0.3(6) . . . . ?
C62 C63 C64 F64 178.3(4) . . . . ?
F63 C63 C64 C65 -178.2(4) . . . . ?
C62 C63 C64 C65 0.5(7) . . . . ?
C63 C64 C65 F65 177.0(4) . . . . ?
F64 C64 C65 F65 -0.9(7) . . . . ?
C63 C64 C65 C66 -0.6(7) . . . . ?
F64 C64 C65 C66 -178.5(4) . . . . ?
C62 C61 C66 F66 -175.9(3) . . . . ?
B1 C61 C66 F66 2.4(6) . . . . ?
C62 C61 C66 C65 1.6(6) . . . . ?
B1 C61 C66 C65 179.9(4) . . . . ?
F65 C65 C66 F66 -0.6(6) . . . . ?
C64 C65 C66 F66 177.0(4) . . . . ?
F65 C65 C66 C61 -178.2(4) . . . . ?
C64 C65 C66 C61 -0.5(7) . . . . ?
C51 B1 C71 C72 27.4(5) . . . . ?
C61 B1 C71 C72 -100.0(4) . . . . ?
C51 B1 C71 C76 -152.5(3) . . . . ?
C61 B1 C71 C76 80.1(3) . . . . ?
C76 C71 C72 F72 179.5(3) . . . . ?
B1 C71 C72 F72 -0.4(5) . . . . ?
C76 C71 C72 C73 -1.3(5) . . . . ?
B1 C71 C72 C73 178.7(3) . . . . ?
F72 C72 C73 F73 -1.3(5) . . . . ?
C71 C72 C73 F73 179.5(3) . . . . ?
F72 C72 C73 C74 178.7(3) . . . . ?
C71 C72 C73 C74 -0.4(5) . . . . ?
F73 C73 C74 F74 1.7(5) . . . . ?
C72 C73 C74 F74 -178.3(3) . . . . ?
F73 C73 C74 C75 -178.5(3) . . . . ?
C72 C73 C74 C75 1.5(6) . . . . ?
F74 C74 C75 F75 -0.1(5) . . . . ?
C73 C74 C75 F75 -179.9(3) . . . . ?
F74 C74 C75 C76 179.1(3) . . . . ?
C73 C74 C75 C76 -0.7(6) . . . . ?
F75 C75 C76 F76 -1.9(5) . . . . ?
C74 C75 C76 F76 178.9(3) . . . . ?
F75 C75 C76 C71 177.9(3) . . . . ?
C74 C75 C76 C71 -1.3(5) . . . . ?
C72 C71 C76 F76 -178.0(3) . . . . ?
B1 C71 C76 F76 1.9(4) . . . . ?
C72 C71 C76 C75 2.2(5) . . . . ?
B1 C71 C76 C75 -177.8(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139180678
