#------------------------------------------------------------------------------
#$Date: 2019-10-01 11:36:05 +0300 (Tue, 01 Oct 2019) $
#$Revision: 218958 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/42/7234262.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_7234262
loop_
_publ_author_name
'Wenjing Kan'
'Liping Zhu'
'Ying Wei'
'Dongge Ma'
'Mingzhi Sun'
'Zhongbin Wu'
'Wei Huang'
'Hui Xu'
_publ_section_title
;
 Phosphine oxide-jointed electron transporters for the reduction of
 interfacial quenching in highly efficient blue PHOLEDs
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              5430
_journal_page_last               5439
_journal_paper_doi               10.1039/C5TC00643K
_journal_volume                  3
_journal_year                    2015
_chemical_formula_sum            'C20 H10 Cl0.5 N2 O P S0.5'
_chemical_formula_weight         359.03
_chemical_name_common            PBIPO
_chemical_name_systematic
'Diphenyl(4-(2-phenyl-1H-benzo[d]imidazol-1-yl)phenyl)phosphine oxide'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                115.982(7)
_cell_angle_beta                 111.790(6)
_cell_angle_gamma                91.787(6)
_cell_formula_units_Z            2
_cell_length_a                   10.8937(8)
_cell_length_b                   12.4951(10)
_cell_length_c                   13.1030(8)
_cell_measurement_temperature    295(2)
_cell_volume                     1448.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9969
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.183
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             367
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_refine_diff_density_max         0.839
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5915
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0796
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.017
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1124P)²+1.2370P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2436
_reflns_number_gt                4258
_reflns_number_total             5915
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-5430.cif
_cod_data_source_block           1
_cod_original_cell_volume        1448.05(17)
_cod_original_formula_sum        'C20 H10 Cl0.50 N2 O P S0.50'
_cod_database_code               7234262
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
C1 C 0.4648(4) -0.0471(4) -0.2502(4) 0.0597(10) Uani 1 1 d . . .
H1 H 0.4592 0.0281 -0.2476 0.072 Uiso 1 1 calc R . .
C2 C 0.4020(5) -0.0864(4) -0.1942(5) 0.0754(13) Uani 1 1 d . . .
H2 H 0.3554 -0.0368 -0.1529 0.090 Uiso 1 1 calc R . .
C3 C 0.4081(5) -0.1982(5) -0.1994(5) 0.0739(12) Uani 1 1 d . . .
H3 H 0.3653 -0.2244 -0.1620 0.089 Uiso 1 1 calc R . .
C4 C 0.4776(5) -0.2713(4) -0.2598(4) 0.0708(12) Uani 1 1 d . . .
H4 H 0.4818 -0.3470 -0.2632 0.085 Uiso 1 1 calc R . .
C5 C 0.5403(4) -0.2330(3) -0.3146(4) 0.0578(10) Uani 1 1 d . . .
H5 H 0.5866 -0.2834 -0.3557 0.069 Uiso 1 1 calc R . .
C6 C 0.5362(3) -0.1202(3) -0.3102(3) 0.0463(8) Uani 1 1 d . . .
C7 C 0.6042(3) -0.0836(3) -0.3724(3) 0.0439(8) Uani 1 1 d . . .
C8 C 0.6911(4) -0.0929(3) -0.4982(3) 0.0514(9) Uani 1 1 d . . .
C9 C 0.7413(5) -0.1307(4) -0.5892(4) 0.0692(12) Uani 1 1 d . . .
H9 H 0.7250 -0.2131 -0.6461 0.083 Uiso 1 1 calc R . .
C10 C 0.8154(5) -0.0421(5) -0.5917(4) 0.0789(14) Uani 1 1 d . . .
H10 H 0.8502 -0.0653 -0.6513 0.095 Uiso 1 1 calc R . .
C11 C 0.8404(5) 0.0819(5) -0.5075(4) 0.0751(13) Uani 1 1 d . . .
H11 H 0.8913 0.1392 -0.5124 0.090 Uiso 1 1 calc R . .
C12 C 0.7915(4) 0.1216(4) -0.4173(4) 0.0611(10) Uani 1 1 d . . .
H12 H 0.8079 0.2043 -0.3612 0.073 Uiso 1 1 calc R . .
C13 C 0.7164(4) 0.0317(3) -0.4145(3) 0.0473(8) Uani 1 1 d . . .
C14 C 0.6866(3) 0.1442(3) -0.2186(3) 0.0397(7) Uani 1 1 d . . .
C15 C 0.7532(3) 0.1457(3) -0.1051(3) 0.0457(8) Uani 1 1 d . . .
H15 H 0.7761 0.0753 -0.1032 0.055 Uiso 1 1 calc R . .
C16 C 0.7854(4) 0.2533(3) 0.0060(3) 0.0466(8) Uani 1 1 d . . .
H16 H 0.8293 0.2543 0.0824 0.056 Uiso 1 1 calc R . .
C17 C 0.7531(3) 0.3597(3) 0.0048(3) 0.0399(7) Uani 1 1 d . . .
C18 C 0.6851(3) 0.3563(3) -0.1100(3) 0.0435(7) Uani 1 1 d . . .
H18 H 0.6623 0.4265 -0.1124 0.052 Uiso 1 1 calc R . .
C19 C 0.6511(3) 0.2480(3) -0.2217(3) 0.0441(8) Uani 1 1 d . . .
H19 H 0.6044 0.2457 -0.2984 0.053 Uiso 1 1 calc R . .
C20 C 1.0674(4) 0.4813(4) 0.1936(4) 0.0576(9) Uani 1 1 d . . .
H20 H 1.0382 0.4499 0.1076 0.069 Uiso 1 1 calc R . .
C21 C 1.2034(4) 0.4966(4) 0.2693(5) 0.0740(12) Uani 1 1 d . . .
H21 H 1.2642 0.4753 0.2333 0.089 Uiso 1 1 calc R . .
C22 C 1.2476(5) 0.5418(5) 0.3940(5) 0.0920(17) Uani 1 1 d . . .
H22 H 1.3388 0.5531 0.4442 0.110 Uiso 1 1 calc R . .
C23 C 1.1583(6) 0.5710(6) 0.4464(5) 0.1012(19) Uani 1 1 d . . .
H23 H 1.1889 0.6007 0.5324 0.121 Uiso 1 1 calc R . .
C24 C 1.0213(5) 0.5573(4) 0.3735(4) 0.0742(13) Uani 1 1 d . . .
H24 H 0.9616 0.5782 0.4107 0.089 Uiso 1 1 calc R . .
C25 C 0.9752(4) 0.5125(3) 0.2456(3) 0.0493(8) Uani 1 1 d . . .
C26 C 0.7848(4) 0.6203(3) 0.1177(3) 0.0471(8) Uani 1 1 d . . .
C27 C 0.8908(4) 0.6826(4) 0.1155(4) 0.0604(10) Uani 1 1 d . . .
H27 H 0.9757 0.6645 0.1389 0.072 Uiso 1 1 calc R . .
C28 C 0.8708(5) 0.7717(4) 0.0787(5) 0.0762(13) Uani 1 1 d . . .
H28 H 0.9418 0.8129 0.0768 0.091 Uiso 1 1 calc R . .
C29 C 0.7458(6) 0.7987(5) 0.0452(5) 0.0804(14) Uani 1 1 d . . .
H29 H 0.7318 0.8576 0.0194 0.096 Uiso 1 1 calc R . .
C30 C 0.6410(6) 0.7393(5) 0.0492(5) 0.0795(14) Uani 1 1 d . . .
H30 H 0.5569 0.7591 0.0276 0.095 Uiso 1 1 calc R . .
C31 C 0.6600(4) 0.6507(4) 0.0851(4) 0.0622(10) Uani 1 1 d . . .
H31 H 0.5885 0.6108 0.0875 0.075 Uiso 1 1 calc R . .
C32 C 0.9113(6) -0.2207(7) -0.2964(7) 0.114(2) Uani 1 1 d . . .
H32A H 0.8856 -0.3051 -0.3167 0.137 Uiso 1 1 calc R . .
H32B H 0.8399 -0.2066 -0.3571 0.137 Uiso 1 1 calc R . .
N2 N 0.6597(3) 0.0359(2) -0.3337(2) 0.0433(6) Uani 1 1 d . . .
N1 N 0.6199(3) -0.1622(3) -0.4706(3) 0.0528(8) Uani 1 1 d . . .
O1 O 0.7113(3) 0.4904(3) 0.2164(3) 0.0668(8) Uani 1 1 d . . .
O1W O 0.5434(5) 0.5746(3) 0.3421(5) 0.1204(17) Uani 1 1 d G . .
H1WA H 0.5036 0.5064 0.3274 0.181 Uiso 1 1 d G . .
H1WB H 0.6289 0.5831 0.3757 0.181 Uiso 1 1 d G . .
P1 P 0.79820(9) 0.49650(8) 0.15382(8) 0.0445(3) Uani 1 1 d . . .
Cl2 Cl 0.9234(2) -0.1250(3) -0.1477(2) 0.1577(10) Uani 1 1 d . . .
Cl1 Cl 1.0539(3) -0.2005(3) -0.3097(2) 0.1956(14) 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 0.0033 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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C2 C1 C6 119.9(4) . .
C2 C1 H1 120.1 . .
C6 C1 H1 120.1 . .
C1 C2 C3 120.4(4) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 119.9(4) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120.1(4) . .
C5 C4 H4 120.0 . .
C3 C4 H4 119.9 . .
C4 C5 C6 121.1(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 118.7(4) . .
C5 C6 C7 119.1(3) . .
C1 C6 C7 122.3(3) . .
N1 C7 N2 112.3(3) . .
N1 C7 C6 123.3(3) . .
N2 C7 C6 124.4(3) . .
N1 C8 C9 129.7(4) . .
N1 C8 C13 110.3(3) . .
C9 C8 C13 119.9(4) . .
C10 C9 C8 117.6(4) . .
C10 C9 H9 121.2 . .
C8 C9 H9 121.2 . .
C9 C10 C11 122.0(4) . .
C9 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C12 C11 C10 121.6(4) . .
C12 C11 H11 119.2 . .
C10 C11 H11 119.2 . .
C11 C12 C13 116.5(4) . .
C11 C12 H12 121.7 . .
C13 C12 H12 121.7 . .
C12 C13 N2 132.7(3) . .
C12 C13 C8 122.4(3) . .
N2 C13 C8 104.8(3) . .
C19 C14 C15 120.5(3) . .
C19 C14 N2 119.5(3) . .
C15 C14 N2 119.9(3) . .
C14 C15 C16 119.3(3) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C15 C16 C17 121.1(3) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C18 C17 C16 118.8(3) . .
C18 C17 P1 122.7(2) . .
C16 C17 P1 118.4(2) . .
C17 C18 C19 120.2(3) . .
C17 C18 H18 119.9 . .
C19 C18 H18 119.9 . .
C14 C19 C18 120.1(3) . .
C14 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C25 C20 C21 120.6(4) . .
C25 C20 H20 119.7 . .
C21 C20 H20 119.7 . .
C22 C21 C20 120.6(5) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C21 C22 C23 119.7(5) . .
C21 C22 H22 120.1 . .
C23 C22 H22 120.1 . .
C22 C23 C24 121.2(5) . .
C22 C23 H23 119.4 . .
C24 C23 H23 119.4 . .
C25 C24 C23 119.5(5) . .
C25 C24 H24 120.2 . .
C23 C24 H24 120.2 . .
C24 C25 C20 118.4(4) . .
C24 C25 P1 118.6(3) . .
C20 C25 P1 123.0(3) . .
C31 C26 C27 118.7(4) . .
C31 C26 P1 117.8(3) . .
C27 C26 P1 123.5(3) . .
C28 C27 C26 120.4(4) . .
C28 C27 H27 119.8 . .
C26 C27 H27 119.8 . .
C29 C28 C27 119.6(5) . .
C29 C28 H28 120.2 . .
C27 C28 H28 120.2 . .
C30 C29 C28 120.4(5) . .
C30 C29 H29 119.8 . .
C28 C29 H29 119.8 . .
C29 C30 C31 120.2(5) . .
C29 C30 H30 119.9 . .
C31 C30 H30 119.9 . .
C30 C31 C26 120.5(4) . .
C30 C31 H31 119.7 . .
C26 C31 H31 119.7 . .
Cl1 C32 Cl2 113.3(4) . .
Cl1 C32 H32A 108.9 . .
Cl2 C32 H32A 108.9 . .
Cl1 C32 H32B 108.9 . .
Cl2 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C7 N2 C13 106.8(3) . .
C7 N2 C14 128.9(3) . .
C13 N2 C14 122.8(3) . .
C7 N1 C8 105.8(3) . .
H1WA O1W H1WB 109.5 . .
O1 P1 C26 112.35(17) . .
O1 P1 C25 112.91(18) . .
C26 P1 C25 107.99(16) . .
O1 P1 C17 112.83(15) . .
C26 P1 C17 105.22(15) . .
C25 P1 C17 104.97(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.383(6) .
C1 C6 1.388(5) .
C1 H1 0.9300 .
C2 C3 1.375(7) .
C2 H2 0.9300 .
C3 C4 1.373(7) .
C3 H3 0.9300 .
C4 C5 1.362(6) .
C4 H4 0.9300 .
C5 C6 1.388(5) .
C5 H5 0.9300 .
C6 C7 1.475(5) .
C7 N1 1.310(4) .
C7 N2 1.381(4) .
C8 N1 1.385(5) .
C8 C9 1.398(5) .
C8 C13 1.398(5) .
C9 C10 1.369(7) .
C9 H9 0.9300 .
C10 C11 1.395(7) .
C10 H10 0.9300 .
C11 C12 1.377(6) .
C11 H11 0.9300 .
C12 C13 1.391(5) .
C12 H12 0.9300 .
C13 N2 1.394(4) .
C14 C19 1.377(5) .
C14 C15 1.383(5) .
C14 N2 1.432(4) .
C15 C16 1.388(4) .
C15 H15 0.9300 .
C16 C17 1.390(5) .
C16 H16 0.9300 .
C17 C18 1.389(5) .
C17 P1 1.813(3) .
C18 C19 1.393(4) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 C25 1.387(5) .
C20 C21 1.393(6) .
C20 H20 0.9300 .
C21 C22 1.346(8) .
C21 H21 0.9300 .
C22 C23 1.360(8) .
C22 H22 0.9300 .
C23 C24 1.397(7) .
C23 H23 0.9300 .
C24 C25 1.382(5) .
C24 H24 0.9300 .
C25 P1 1.802(4) .
C26 C31 1.384(5) .
C26 C27 1.389(5) .
C26 P1 1.801(4) .
C27 C28 1.389(6) .
C27 H27 0.9300 .
C28 C29 1.369(7) .
C28 H28 0.9300 .
C29 C30 1.372(7) .
C29 H29 0.9300 .
C30 C31 1.374(7) .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 Cl1 1.650(7) .
C32 Cl2 1.733(7) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
O1 P1 1.484(3) .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
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
C6 C1 C2 C3 -1.0(7) . . . .
C1 C2 C3 C4 0.4(7) . . . .
C2 C3 C4 C5 0.0(7) . . . .
C3 C4 C5 C6 0.4(6) . . . .
C4 C5 C6 C1 -1.0(6) . . . .
C4 C5 C6 C7 -179.3(3) . . . .
C2 C1 C6 C5 1.3(6) . . . .
C2 C1 C6 C7 179.5(4) . . . .
C5 C6 C7 N1 28.9(5) . . . .
C1 C6 C7 N1 -149.3(4) . . . .
C5 C6 C7 N2 -150.4(3) . . . .
C1 C6 C7 N2 31.4(5) . . . .
N1 C8 C9 C10 -176.5(4) . . . .
C13 C8 C9 C10 0.5(6) . . . .
C8 C9 C10 C11 -0.3(7) . . . .
C9 C10 C11 C12 0.0(8) . . . .
C10 C11 C12 C13 0.1(7) . . . .
C11 C12 C13 N2 175.2(4) . . . .
C11 C12 C13 C8 0.1(6) . . . .
N1 C8 C13 C12 177.1(3) . . . .
C9 C8 C13 C12 -0.4(6) . . . .
N1 C8 C13 N2 0.8(4) . . . .
C9 C8 C13 N2 -176.7(3) . . . .
C19 C14 C15 C16 -0.7(5) . . . .
N2 C14 C15 C16 176.4(3) . . . .
C14 C15 C16 C17 -0.7(5) . . . .
C15 C16 C17 C18 1.2(5) . . . .
C15 C16 C17 P1 179.9(3) . . . .
C16 C17 C18 C19 -0.4(5) . . . .
P1 C17 C18 C19 -179.0(3) . . . .
C15 C14 C19 C18 1.6(5) . . . .
N2 C14 C19 C18 -175.6(3) . . . .
C17 C18 C19 C14 -1.0(5) . . . .
C25 C20 C21 C22 0.0(7) . . . .
C20 C21 C22 C23 1.1(8) . . . .
C21 C22 C23 C24 -1.3(10) . . . .
C22 C23 C24 C25 0.4(9) . . . .
C23 C24 C25 C20 0.7(7) . . . .
C23 C24 C25 P1 -179.7(4) . . . .
C21 C20 C25 C24 -0.9(6) . . . .
C21 C20 C25 P1 179.5(3) . . . .
C31 C26 C27 C28 -1.4(6) . . . .
P1 C26 C27 C28 175.6(3) . . . .
C26 C27 C28 C29 0.4(7) . . . .
C27 C28 C29 C30 0.8(7) . . . .
C28 C29 C30 C31 -1.1(8) . . . .
C29 C30 C31 C26 0.1(7) . . . .
C27 C26 C31 C30 1.1(6) . . . .
P1 C26 C31 C30 -176.1(3) . . . .
N1 C7 N2 C13 -0.6(4) . . . .
C6 C7 N2 C13 178.8(3) . . . .
N1 C7 N2 C14 -166.7(3) . . . .
C6 C7 N2 C14 12.6(5) . . . .
C12 C13 N2 C7 -175.9(4) . . . .
C8 C13 N2 C7 -0.1(4) . . . .
C12 C13 N2 C14 -8.7(6) . . . .
C8 C13 N2 C14 167.0(3) . . . .
C19 C14 N2 C7 -134.8(4) . . . .
C15 C14 N2 C7 48.0(5) . . . .
C19 C14 N2 C13 61.0(4) . . . .
C15 C14 N2 C13 -116.1(4) . . . .
N2 C7 N1 C8 1.1(4) . . . .
C6 C7 N1 C8 -178.3(3) . . . .
C9 C8 N1 C7 176.0(4) . . . .
C13 C8 N1 C7 -1.2(4) . . . .
C31 C26 P1 O1 -34.1(3) . . . .
C27 C26 P1 O1 148.9(3) . . . .
C31 C26 P1 C25 -159.2(3) . . . .
C27 C26 P1 C25 23.7(3) . . . .
C31 C26 P1 C17 89.1(3) . . . .
C27 C26 P1 C17 -88.0(3) . . . .
C24 C25 P1 O1 -21.1(4) . . . .
C20 C25 P1 O1 158.5(3) . . . .
C24 C25 P1 C26 103.8(3) . . . .
C20 C25 P1 C26 -76.6(3) . . . .
C24 C25 P1 C17 -144.4(3) . . . .
C20 C25 P1 C17 35.2(4) . . . .
C18 C17 P1 O1 106.0(3) . . . .
C16 C17 P1 O1 -72.6(3) . . . .
C18 C17 P1 C26 -16.9(3) . . . .
C16 C17 P1 C26 164.6(3) . . . .
C18 C17 P1 C25 -130.7(3) . . . .
C16 C17 P1 C25 50.7(3) . . . .
