#------------------------------------------------------------------------------
#$Date: 2019-09-20 12:45:24 +0300 (Fri, 20 Sep 2019) $
#$Revision: 218596 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/40/7234014.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_7234014
loop_
_publ_author_name
'Godumala Mallesham'
'Chidirala Swetha'
'Surukonti Niveditha'
'Maneesha Esther Mohanty'
'Nanubolu Jagadeesh Babu'
'Arunandan Kumar'
'Kotamarthi Bhanuprakash'
'Vaidya Jayathirtha Rao'
_publ_section_title
;
 Phosphine oxide functionalized pyrenes as efficient blue light emitting
 multifunctional materials for organic light emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1208
_journal_page_last               1224
_journal_paper_doi               10.1039/C4TC01753F
_journal_volume                  3
_journal_year                    2015
_chemical_formula_moiety         'C34 H23 O P'
_chemical_formula_sum            'C34 H23 O P'
_chemical_formula_weight         478.49
_chemical_name_systematic
; 
 Diphenyl(3-(pyren-1-yl-)phenyl)phosphine oxide
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                96.309(2)
_cell_angle_beta                 98.1750(10)
_cell_angle_gamma                92.359(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0088(9)
_cell_length_b                   9.6445(9)
_cell_length_c                   14.0042(13)
_cell_measurement_reflns_used    8505
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.29
_cell_volume                     1195.1(2)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0174
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9860
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker AXS SADABS program'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0593P)²+0.2644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1043
_reflns_number_gt                3860
_reflns_number_total             4195
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            J-Mater-Chem-C-2015-3-1208.cif
_cod_data_source_block           au52m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               7234014
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 0.31354(4) 0.69279(4) 0.12790(2) 0.03666(13) Uani 1 1 d . . .
O1 O 0.38691(12) 0.55846(10) 0.13109(7) 0.0463(3) Uani 1 1 d . . .
C24 C -0.09890(15) 0.65150(14) 0.39822(10) 0.0376(3) Uani 1 1 d . . .
C1 C 0.34564(16) 0.77819(15) 0.02374(10) 0.0403(3) Uani 1 1 d . . .
C7 C 0.38541(15) 0.81526(14) 0.23356(10) 0.0377(3) Uani 1 1 d . . .
C13 C 0.11234(15) 0.67735(14) 0.12578(10) 0.0382(3) Uani 1 1 d . . .
C17 C -0.09050(15) 0.62138(14) 0.21510(10) 0.0385(3) Uani 1 1 d . . .
C23 C -0.16134(15) 0.60458(15) 0.47793(10) 0.0397(3) Uani 1 1 d . . .
C19 C -0.14484(15) 0.58058(15) 0.30411(10) 0.0387(3) Uani 1 1 d . . .
C18 C 0.06130(15) 0.64875(14) 0.21108(10) 0.0384(3) Uani 1 1 d . . .
H18 H 0.1305 0.6479 0.2670 0.046 Uiso 1 1 calc R . .
C22 C -0.26816(16) 0.48897(16) 0.46289(11) 0.0444(3) Uani 1 1 d . . .
C28 C -0.11820(16) 0.67464(16) 0.57387(11) 0.0436(3) Uani 1 1 d . . .
C12 C 0.52453(17) 0.79346(16) 0.28467(11) 0.0453(3) Uani 1 1 d . . .
H12 H 0.5733 0.7133 0.2677 0.054 Uiso 1 1 calc R . .
C27 C -0.00995(18) 0.78830(17) 0.59111(11) 0.0483(4) Uani 1 1 d . . .
C29 C -0.18471(19) 0.62985(18) 0.65255(11) 0.0512(4) Uani 1 1 d . . .
C8 C 0.31219(18) 0.93323(16) 0.26228(11) 0.0475(4) Uani 1 1 d . . .
H8 H 0.2175 0.9478 0.2302 0.057 Uiso 1 1 calc R . .
C14 C 0.00973(17) 0.67878(17) 0.04192(10) 0.0459(3) Uani 1 1 d . . .
H14 H 0.0426 0.6972 -0.0157 0.055 Uiso 1 1 calc R . .
C25 C 0.00494(16) 0.77195(15) 0.41865(11) 0.0442(3) Uani 1 1 d . . .
H25 H 0.0429 0.8077 0.3674 0.053 Uiso 1 1 calc R . .
C15 C -0.14193(17) 0.65260(18) 0.04465(11) 0.0500(4) Uani 1 1 d . . .
H15 H -0.2109 0.6542 -0.0113 0.060 Uiso 1 1 calc R . .
C21 C -0.30771(17) 0.42033(17) 0.36941(12) 0.0491(4) Uani 1 1 d . . .
H21 H -0.3757 0.3430 0.3587 0.059 Uiso 1 1 calc R . .
C26 C 0.04886(18) 0.83448(16) 0.50968(12) 0.0492(4) Uani 1 1 d . . .
H26 H 0.1194 0.9098 0.5198 0.059 Uiso 1 1 calc R . .
C20 C -0.24731(17) 0.46555(16) 0.29258(11) 0.0461(3) Uani 1 1 d . . .
H20 H -0.2758 0.4177 0.2309 0.055 Uiso 1 1 calc R . .
C3 C 0.4676(2) 0.7791(2) -0.11790(12) 0.0586(5) Uani 1 1 d . . .
H3 H 0.5299 0.7377 -0.1590 0.070 Uiso 1 1 calc R . .
C30 C -0.29658(19) 0.51733(19) 0.63331(13) 0.0564(4) Uani 1 1 d . . .
H30 H -0.3444 0.4911 0.6837 0.068 Uiso 1 1 calc R . .
C6 C 0.28481(19) 0.90437(17) 0.00480(12) 0.0514(4) Uani 1 1 d . . .
H6 H 0.2238 0.9473 0.0461 0.062 Uiso 1 1 calc R . .
C2 C 0.43755(17) 0.71578(17) -0.03808(10) 0.0464(4) Uani 1 1 d . . .
H2 H 0.4789 0.6316 -0.0259 0.056 Uiso 1 1 calc R . .
C31 C -0.33412(18) 0.44869(19) 0.54396(13) 0.0537(4) Uani 1 1 d . . .
H31 H -0.4045 0.3733 0.5343 0.064 Uiso 1 1 calc R . .
C16 C -0.19146(16) 0.62423(16) 0.12967(11) 0.0453(3) Uani 1 1 d . . .
H16 H -0.2936 0.6067 0.1302 0.054 Uiso 1 1 calc R . .
C11 C 0.59098(19) 0.88974(18) 0.36045(12) 0.0540(4) Uani 1 1 d . . .
H11 H 0.6843 0.8742 0.3941 0.065 Uiso 1 1 calc R . .
C4 C 0.4059(2) 0.9025(2) -0.13647(12) 0.0636(5) Uani 1 1 d . . .
H4 H 0.4256 0.9438 -0.1907 0.076 Uiso 1 1 calc R . .
C9 C 0.3795(2) 1.02914(18) 0.33841(12) 0.0554(4) Uani 1 1 d . . .
H9 H 0.3297 1.1079 0.3573 0.067 Uiso 1 1 calc R . .
C32 C -0.1371(2) 0.6978(2) 0.74616(12) 0.0645(5) Uani 1 1 d . . .
H32 H -0.1791 0.6693 0.7982 0.077 Uiso 1 1 calc R . .
C5 C 0.3152(2) 0.96600(19) -0.07572(13) 0.0622(5) Uani 1 1 d . . .
H5 H 0.2742 1.0501 -0.0887 0.075 Uiso 1 1 calc R . .
C33 C -0.0293(3) 0.8058(2) 0.76215(13) 0.0697(5) Uani 1 1 d . . .
H33 H 0.0016 0.8484 0.8251 0.084 Uiso 1 1 calc R . .
C34 C 0.0341(2) 0.8524(2) 0.68650(13) 0.0619(5) Uani 1 1 d . . .
H34 H 0.1061 0.9266 0.6987 0.074 Uiso 1 1 calc R . .
C10 C 0.5198(2) 1.00860(18) 0.38639(11) 0.0536(4) Uani 1 1 d . . .
H10 H 0.5662 1.0748 0.4361 0.064 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 0.0033 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'
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'
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
O1 P1 C1 112.55(6) . .
O1 P1 C13 113.98(6) . .
C1 P1 C13 106.68(6) . .
O1 P1 C7 111.24(6) . .
C1 P1 C7 106.08(6) . .
C13 P1 C7 105.74(6) . .
C19 C24 C23 118.86(13) . .
C19 C24 C25 123.79(13) . .
C23 C24 C25 117.33(13) . .
C2 C1 C6 119.44(14) . .
C2 C1 P1 117.97(12) . .
C6 C1 P1 122.57(11) . .
C12 C7 C8 118.76(13) . .
C12 C7 P1 117.94(11) . .
C8 C7 P1 123.21(11) . .
C14 C13 C18 119.43(13) . .
C14 C13 P1 123.27(11) . .
C18 C13 P1 116.97(10) . .
C18 C17 C16 117.53(13) . .
C18 C17 C19 122.10(12) . .
C16 C17 C19 120.23(12) . .
C22 C23 C24 120.53(13) . .
C22 C23 C28 119.20(13) . .
C24 C23 C28 120.27(13) . .
C20 C19 C24 118.93(13) . .
C20 C19 C17 117.18(13) . .
C24 C19 C17 123.89(12) . .
C13 C18 C17 121.82(12) . .
C13 C18 H18 119.1 . .
C17 C18 H18 119.1 . .
C21 C22 C23 118.70(13) . .
C21 C22 C31 122.22(15) . .
C23 C22 C31 119.07(15) . .
C27 C28 C29 119.80(14) . .
C27 C28 C23 120.32(13) . .
C29 C28 C23 119.88(15) . .
C11 C12 C7 120.54(14) . .
C11 C12 H12 119.7 . .
C7 C12 H12 119.7 . .
C34 C27 C28 119.20(16) . .
C34 C27 C26 122.65(16) . .
C28 C27 C26 118.15(14) . .
C32 C29 C28 118.61(17) . .
C32 C29 C30 122.42(16) . .
C28 C29 C30 118.97(15) . .
C9 C8 C7 120.32(14) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C15 C14 C13 119.57(13) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C26 C25 C24 121.99(14) . .
C26 C25 H25 119.0 . .
C24 C25 H25 119.0 . .
C16 C15 C14 120.56(13) . .
C16 C15 H15 119.7 . .
C14 C15 H15 119.7 . .
C20 C21 C22 120.72(14) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C25 C26 C27 121.81(15) . .
C25 C26 H26 119.1 . .
C27 C26 H26 119.1 . .
C21 C20 C19 122.23(14) . .
C21 C20 H20 118.9 . .
C19 C20 H20 118.9 . .
C4 C3 C2 120.17(16) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C31 C30 C29 121.27(15) . .
C31 C30 H30 119.4 . .
C29 C30 H30 119.4 . .
C5 C6 C1 119.95(16) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C3 C2 C1 119.94(16) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C30 C31 C22 121.50(16) . .
C30 C31 H31 119.3 . .
C22 C31 H31 119.3 . .
C15 C16 C17 121.08(13) . .
C15 C16 H16 119.5 . .
C17 C16 H16 119.5 . .
C10 C11 C12 120.29(15) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C3 C4 C5 120.62(16) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C10 C9 C8 120.30(15) . .
C10 C9 H9 119.8 . .
C8 C9 H9 119.8 . .
C33 C32 C29 120.95(17) . .
C33 C32 H32 119.5 . .
C29 C32 H32 119.5 . .
C4 C5 C6 119.88(17) . .
C4 C5 H5 120.1 . .
C6 C5 H5 120.1 . .
C32 C33 C34 121.21(17) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C33 C34 C27 120.21(19) . .
C33 C34 H34 119.9 . .
C27 C34 H34 119.9 . .
C11 C10 C9 119.73(15) . .
C11 C10 H10 120.1 . .
C9 C10 H10 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.4806(10) .
P1 C1 1.8039(14) .
P1 C13 1.8083(14) .
P1 C7 1.8122(14) .
C24 C19 1.414(2) .
C24 C23 1.4268(19) .
C24 C25 1.438(2) .
C1 C2 1.389(2) .
C1 C6 1.391(2) .
C7 C12 1.388(2) .
C7 C8 1.389(2) .
C13 C14 1.389(2) .
C13 C18 1.3902(19) .
C17 C18 1.3922(19) .
C17 C16 1.400(2) .
C17 C19 1.4880(19) .
C23 C22 1.420(2) .
C23 C28 1.429(2) .
C19 C20 1.394(2) .
C18 H18 0.9300 .
C22 C21 1.392(2) .
C22 C31 1.436(2) .
C28 C27 1.413(2) .
C28 C29 1.425(2) .
C12 C11 1.380(2) .
C12 H12 0.9300 .
C27 C34 1.404(2) .
C27 C26 1.429(2) .
C29 C32 1.400(2) .
C29 C30 1.426(3) .
C8 C9 1.383(2) .
C8 H8 0.9300 .
C14 C15 1.386(2) .
C14 H14 0.9300 .
C25 C26 1.347(2) .
C25 H25 0.9300 .
C15 C16 1.380(2) .
C15 H15 0.9300 .
C21 C20 1.376(2) .
C21 H21 0.9300 .
C26 H26 0.9300 .
C20 H20 0.9300 .
C3 C4 1.369(3) .
C3 C2 1.385(2) .
C3 H3 0.9300 .
C30 C31 1.341(3) .
C30 H30 0.9300 .
C6 C5 1.386(2) .
C6 H6 0.9300 .
C2 H2 0.9300 .
C31 H31 0.9300 .
C16 H16 0.9300 .
C11 C10 1.376(2) .
C11 H11 0.9300 .
C4 C5 1.375(3) .
C4 H4 0.9300 .
C9 C10 1.377(2) .
C9 H9 0.9300 .
C32 C33 1.372(3) .
C32 H32 0.9300 .
C5 H5 0.9300 .
C33 C34 1.381(3) .
C33 H33 0.9300 .
C34 H34 0.9300 .
C10 H10 0.9300 .
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
O1 P1 C1 C2 -2.80(14) . . . .
C13 P1 C1 C2 -128.53(12) . . . .
C7 P1 C1 C2 119.07(12) . . . .
O1 P1 C1 C6 178.63(12) . . . .
C13 P1 C1 C6 52.91(14) . . . .
C7 P1 C1 C6 -59.49(14) . . . .
O1 P1 C7 C12 20.82(13) . . . .
C1 P1 C7 C12 -101.89(12) . . . .
C13 P1 C7 C12 145.06(11) . . . .
O1 P1 C7 C8 -162.88(12) . . . .
C1 P1 C7 C8 74.41(13) . . . .
C13 P1 C7 C8 -38.64(14) . . . .
O1 P1 C13 C14 -101.88(13) . . . .
C1 P1 C13 C14 22.98(14) . . . .
C7 P1 C13 C14 135.61(13) . . . .
O1 P1 C13 C18 71.52(12) . . . .
C1 P1 C13 C18 -163.63(11) . . . .
C7 P1 C13 C18 -50.99(12) . . . .
C19 C24 C23 C22 -0.22(19) . . . .
C25 C24 C23 C22 178.06(12) . . . .
C19 C24 C23 C28 -179.50(12) . . . .
C25 C24 C23 C28 -1.23(19) . . . .
C23 C24 C19 C20 -1.2(2) . . . .
C25 C24 C19 C20 -179.40(13) . . . .
C23 C24 C19 C17 178.60(12) . . . .
C25 C24 C19 C17 0.4(2) . . . .
C18 C17 C19 C20 -132.12(15) . . . .
C16 C17 C19 C20 43.52(19) . . . .
C18 C17 C19 C24 48.0(2) . . . .
C16 C17 C19 C24 -136.33(14) . . . .
C14 C13 C18 C17 0.0(2) . . . .
P1 C13 C18 C17 -173.70(11) . . . .
C16 C17 C18 C13 -0.3(2) . . . .
C19 C17 C18 C13 175.46(13) . . . .
C24 C23 C22 C21 1.6(2) . . . .
C28 C23 C22 C21 -179.10(13) . . . .
C24 C23 C22 C31 -177.04(12) . . . .
C28 C23 C22 C31 2.2(2) . . . .
C22 C23 C28 C27 178.77(13) . . . .
C24 C23 C28 C27 -1.9(2) . . . .
C22 C23 C28 C29 -1.3(2) . . . .
C24 C23 C28 C29 178.00(12) . . . .
C8 C7 C12 C11 -2.2(2) . . . .
P1 C7 C12 C11 174.27(12) . . . .
C29 C28 C27 C34 2.1(2) . . . .
C23 C28 C27 C34 -177.95(13) . . . .
C29 C28 C27 C26 -177.03(13) . . . .
C23 C28 C27 C26 2.9(2) . . . .
C27 C28 C29 C32 -1.9(2) . . . .
C23 C28 C29 C32 178.16(13) . . . .
C27 C28 C29 C30 178.38(13) . . . .
C23 C28 C29 C30 -1.6(2) . . . .
C12 C7 C8 C9 2.1(2) . . . .
P1 C7 C8 C9 -174.17(12) . . . .
C18 C13 C14 C15 0.4(2) . . . .
P1 C13 C14 C15 173.65(12) . . . .
C19 C24 C25 C26 -178.28(13) . . . .
C23 C24 C25 C26 3.5(2) . . . .
C13 C14 C15 C16 -0.5(2) . . . .
C23 C22 C21 C20 -1.5(2) . . . .
C31 C22 C21 C20 177.07(14) . . . .
C24 C25 C26 C27 -2.6(2) . . . .
C34 C27 C26 C25 -179.78(15) . . . .
C28 C27 C26 C25 -0.7(2) . . . .
C22 C21 C20 C19 0.1(2) . . . .
C24 C19 C20 C21 1.4(2) . . . .
C17 C19 C20 C21 -178.50(13) . . . .
C32 C29 C30 C31 -176.13(15) . . . .
C28 C29 C30 C31 3.6(2) . . . .
C2 C1 C6 C5 0.6(2) . . . .
P1 C1 C6 C5 179.10(12) . . . .
C4 C3 C2 C1 -0.5(2) . . . .
C6 C1 C2 C3 -0.1(2) . . . .
P1 C1 C2 C3 -178.76(11) . . . .
C29 C30 C31 C22 -2.7(2) . . . .
C21 C22 C31 C30 -178.90(15) . . . .
C23 C22 C31 C30 -0.3(2) . . . .
C14 C15 C16 C17 0.1(2) . . . .
C18 C17 C16 C15 0.2(2) . . . .
C19 C17 C16 C15 -175.59(14) . . . .
C7 C12 C11 C10 0.1(2) . . . .
C2 C3 C4 C5 0.8(3) . . . .
C7 C8 C9 C10 0.1(3) . . . .
C28 C29 C32 C33 0.4(2) . . . .
C30 C29 C32 C33 -179.93(16) . . . .
C3 C4 C5 C6 -0.4(3) . . . .
C1 C6 C5 C4 -0.3(3) . . . .
C29 C32 C33 C34 1.0(3) . . . .
C32 C33 C34 C27 -0.8(3) . . . .
C28 C27 C34 C33 -0.8(2) . . . .
C26 C27 C34 C33 178.31(15) . . . .
C12 C11 C10 C9 2.1(3) . . . .
C8 C9 C10 C11 -2.2(3) . . . .
