#------------------------------------------------------------------------------
#$Date: 2025-08-18 16:30:32 +0300 (Mon, 18 Aug 2025) $
#$Revision: 301775 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/50/46/1504689.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_1504689
loop_
_publ_author_name
'Tsuji, Hayato'
'Sato, Kosuke'
'Ilies, Laurean'
'Itoh, Yoshimitsu'
'Sato, Yoshiharu'
'Nakamura, Eiichi'
_publ_section_title
;
 Modular synthesis of benzo[b]phosphole derivatives via BuLi-mediated
 cyclization of (o-alkynylphenyl)phosphine.
;
_journal_issue                   11
_journal_name_full               'Organic letters'
_journal_page_first              2263
_journal_page_last               2265
_journal_paper_doi               10.1021/ol800684x
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C35 H40 P'
_chemical_formula_sum            'C35 H40 P'
_chemical_formula_weight         491.64
_chemical_name_common            dimer
_chemical_name_systematic
; 
1,4-Bis[2-phenyl-1-(2,4,6-tri-tert-butylphenyl)benzophosphole-3-yl]benzene 
;
_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                95.954(7)
_cell_angle_beta                 101.137(11)
_cell_angle_gamma                94.765(8)
_cell_formula_units_Z            2
_cell_length_a                   9.111(2)
_cell_length_b                   10.4650(15)
_cell_length_c                   15.377(4)
_cell_measurement_reflns_used    4088
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      5.7775
_cell_volume                     1422.8(5)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  'SHELXL-97 and Yadokari-XG (Wakita, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 14.5666
_diffrn_measured_fraction_theta_full 0.924
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device
;
Mercury CCD (2x2 bin mode)
;
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0682
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14045
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         5.90
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.905
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0563
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1544
_refine_ls_wR_factor_ref         0.1616
_reflns_number_gt                5162
_reflns_number_total             6017
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol800684x-file004.cif
_cod_data_source_block           ph-pmes2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1422.7(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1504689
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 -0.17114(4) 0.41209(4) 0.19008(3) 0.01809(14) Uani 1 1 d .
C1 C -0.04816(17) 0.32265(14) 0.13391(10) 0.0185(3) Uani 1 1 d .
C2 C -0.11374(18) 0.19918(15) 0.10601(11) 0.0204(3) Uani 1 1 d .
C3 C -0.25250(18) 0.16753(15) 0.13863(11) 0.0215(3) Uani 1 1 d .
C4 C -0.34901(19) 0.05260(16) 0.11438(12) 0.0273(4) Uani 1 1 d .
H1 H -0.3286 -0.0133 0.0724 0.033 Uiso 1 1 calc R
C5 C -0.4746(2) 0.03597(17) 0.15223(14) 0.0329(4) Uani 1 1 d .
H2 H -0.5417 -0.0410 0.1353 0.039 Uiso 1 1 calc R
C6 C -0.5028(2) 0.13230(17) 0.21521(14) 0.0311(4) Uani 1 1 d .
H3 H -0.5852 0.1177 0.2438 0.037 Uiso 1 1 calc R
C7 C -0.41220(19) 0.24852(17) 0.23640(12) 0.0268(4) Uani 1 1 d .
H4 H -0.4353 0.3149 0.2771 0.032 Uiso 1 1 calc R
C8 C -0.28691(18) 0.26794(15) 0.19783(11) 0.0214(3) Uani 1 1 d .
C9 C -0.06153(17) 0.51368(14) 0.29109(10) 0.0178(3) Uani 1 1 d .
C10 C -0.09319(17) 0.64661(14) 0.29395(10) 0.0188(3) Uani 1 1 d .
C11 C 0.01973(18) 0.74162(15) 0.33724(11) 0.0227(3) Uani 1 1 d .
H5 H 0.0000 0.8293 0.3371 0.027 Uiso 1 1 calc R
C12 C 0.16038(18) 0.71537(16) 0.38085(11) 0.0234(3) Uani 1 1 d .
C13 C 0.17991(18) 0.58608(16) 0.38695(11) 0.0241(3) Uani 1 1 d .
H6 H 0.2720 0.5660 0.4208 0.029 Uiso 1 1 calc R
C14 C 0.07179(18) 0.48394(15) 0.34615(10) 0.0208(3) Uani 1 1 d .
C15 C -0.24783(17) 0.69234(14) 0.25450(10) 0.0202(3) Uani 1 1 d .
C16 C -0.2653(2) 0.82545(16) 0.30320(12) 0.0282(4) Uani 1 1 d .
H7 H -0.1952 0.8917 0.2881 0.042 Uiso 1 1 calc R
H8 H -0.2432 0.8225 0.3679 0.042 Uiso 1 1 calc R
H9 H -0.3687 0.8465 0.2845 0.042 Uiso 1 1 calc R
C17 C -0.37828(18) 0.60007(16) 0.26983(11) 0.0238(3) Uani 1 1 d .
H10 H -0.4728 0.6389 0.2550 0.036 Uiso 1 1 calc R
H11 H -0.3604 0.5846 0.3326 0.036 Uiso 1 1 calc R
H12 H -0.3847 0.5179 0.2317 0.036 Uiso 1 1 calc R
C18 C -0.26463(19) 0.70869(16) 0.15493(11) 0.0247(3) Uani 1 1 d .
H13 H -0.2666 0.6242 0.1204 0.037 Uiso 1 1 calc R
H14 H -0.1794 0.7663 0.1465 0.037 Uiso 1 1 calc R
H15 H -0.3586 0.7459 0.1344 0.037 Uiso 1 1 calc R
C19 C 0.28233(19) 0.82655(17) 0.42103(12) 0.0281(4) Uani 1 1 d .
C20 C 0.2228(2) 0.9207(2) 0.48670(14) 0.0385(5) Uani 1 1 d .
H16 H 0.1329 0.9543 0.4551 0.058 Uiso 1 1 calc R
H17 H 0.3005 0.9926 0.5116 0.058 Uiso 1 1 calc R
H18 H 0.1972 0.8751 0.5352 0.058 Uiso 1 1 calc R
C21 C 0.3220(2) 0.8979(2) 0.34471(14) 0.0377(4) Uani 1 1 d .
H19 H 0.3569 0.8374 0.3020 0.057 Uiso 1 1 calc R
H20 H 0.4018 0.9683 0.3692 0.057 Uiso 1 1 calc R
H21 H 0.2326 0.9335 0.3143 0.057 Uiso 1 1 calc R
C22 C 0.4250(2) 0.7777(2) 0.47116(15) 0.0409(5) Uani 1 1 d .
H22 H 0.4005 0.7308 0.5193 0.061 Uiso 1 1 calc R
H23 H 0.5001 0.8513 0.4965 0.061 Uiso 1 1 calc R
H24 H 0.4656 0.7197 0.4297 0.061 Uiso 1 1 calc R
C23 C 0.11285(19) 0.35071(16) 0.37351(11) 0.0236(3) Uani 1 1 d .
C24 C 0.1469(2) 0.36298(18) 0.47672(12) 0.0327(4) Uani 1 1 d .
H25 H 0.0576 0.3863 0.4988 0.049 Uiso 1 1 calc R
H26 H 0.2307 0.4301 0.5005 0.049 Uiso 1 1 calc R
H27 H 0.1740 0.2803 0.4962 0.049 Uiso 1 1 calc R
C25 C 0.2537(2) 0.31352(19) 0.33995(13) 0.0326(4) Uani 1 1 d .
H28 H 0.2810 0.2315 0.3606 0.049 Uiso 1 1 calc R
H29 H 0.3371 0.3812 0.3634 0.049 Uiso 1 1 calc R
H30 H 0.2328 0.3042 0.2745 0.049 Uiso 1 1 calc R
C26 C -0.0119(2) 0.23909(17) 0.34308(13) 0.0326(4) Uani 1 1 d .
H31 H -0.0265 0.2161 0.2783 0.049 Uiso 1 1 calc R
H32 H -0.1057 0.2654 0.3580 0.049 Uiso 1 1 calc R
H33 H 0.0164 0.1642 0.3733 0.049 Uiso 1 1 calc R
C27 C 0.08931(17) 0.38488(15) 0.11207(10) 0.0187(3) Uani 1 1 d .
C28 C 0.10358(18) 0.51773(15) 0.10554(11) 0.0238(3) Uani 1 1 d .
H34 H 0.0241 0.5674 0.1149 0.029 Uiso 1 1 calc R
C29 C 0.2335(2) 0.57772(17) 0.08542(13) 0.0295(4) Uani 1 1 d .
H35 H 0.2421 0.6679 0.0815 0.035 Uiso 1 1 calc R
C30 C 0.34983(19) 0.50646(17) 0.07109(12) 0.0279(4) Uani 1 1 d .
H36 H 0.4372 0.5473 0.0562 0.034 Uiso 1 1 calc R
C31 C 0.33846(18) 0.37579(17) 0.07850(11) 0.0251(4) Uani 1 1 d .
H37 H 0.4189 0.3270 0.0697 0.030 Uiso 1 1 calc R
C32 C 0.21015(18) 0.31565(15) 0.09876(11) 0.0219(3) Uani 1 1 d .
H38 H 0.2039 0.2257 0.1037 0.026 Uiso 1 1 calc R
C33 C -0.05631(18) 0.09824(14) 0.05005(11) 0.0213(3) Uani 1 1 d .
C34 C -0.01263(19) -0.01274(15) 0.08682(11) 0.0237(3) Uani 1 1 d .
H39 H -0.0217 -0.0223 0.1464 0.028 Uiso 1 1 calc R
C35 C 0.04384(19) -0.10928(15) 0.03795(11) 0.0231(3) Uani 1 1 d .
H40 H 0.0742 -0.1833 0.0646 0.028 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'
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
C8 P1 C1 92.47(7) . .
C8 P1 C9 121.40(7) . .
C1 P1 C9 110.38(7) . .
C2 C1 C27 127.57(13) . .
C2 C1 P1 109.42(11) . .
C27 C1 P1 122.42(11) . .
C1 C2 C3 114.09(13) . .
C1 C2 C33 126.47(14) . .
C3 C2 C33 119.43(14) . .
C4 C3 C8 120.20(15) . .
C4 C3 C2 126.11(14) . .
C8 C3 C2 113.67(14) . .
C5 C4 C3 119.39(16) . .
C5 C4 H1 120.3 . .
C3 C4 H1 120.3 . .
C4 C5 C6 120.11(16) . .
C4 C5 H2 119.9 . .
C6 C5 H2 119.9 . .
C7 C6 C5 120.86(15) . .
C7 C6 H3 119.6 . .
C5 C6 H3 119.6 . .
C6 C7 C8 119.76(16) . .
C6 C7 H4 120.1 . .
C8 C7 H4 120.1 . .
C7 C8 C3 119.48(15) . .
C7 C8 P1 131.62(13) . .
C3 C8 P1 107.70(11) . .
C14 C9 C10 118.58(14) . .
C14 C9 P1 126.09(11) . .
C10 C9 P1 112.45(11) . .
C11 C10 C9 118.35(14) . .
C11 C10 C15 116.75(13) . .
C9 C10 C15 124.86(13) . .
C10 C11 C12 123.44(15) . .
C10 C11 H5 118.3 . .
C12 C11 H5 118.3 . .
C13 C12 C11 116.48(15) . .
C13 C12 C19 123.61(15) . .
C11 C12 C19 119.89(15) . .
C12 C13 C14 123.75(15) . .
C12 C13 H6 118.1 . .
C14 C13 H6 118.1 . .
C13 C14 C9 118.01(14) . .
C13 C14 C23 113.31(14) . .
C9 C14 C23 128.56(15) . .
C18 C15 C17 110.85(13) . .
C18 C15 C16 106.63(13) . .
C17 C15 C16 105.46(13) . .
C18 C15 C10 112.20(13) . .
C17 C15 C10 110.94(12) . .
C16 C15 C10 110.46(13) . .
C15 C16 H7 109.5 . .
C15 C16 H8 109.5 . .
H7 C16 H8 109.5 . .
C15 C16 H9 109.5 . .
H7 C16 H9 109.5 . .
H8 C16 H9 109.5 . .
C15 C17 H10 109.5 . .
C15 C17 H11 109.5 . .
H10 C17 H11 109.5 . .
C15 C17 H12 109.5 . .
H10 C17 H12 109.5 . .
H11 C17 H12 109.5 . .
C15 C18 H13 109.5 . .
C15 C18 H14 109.5 . .
H13 C18 H14 109.5 . .
C15 C18 H15 109.5 . .
H13 C18 H15 109.5 . .
H14 C18 H15 109.5 . .
C12 C19 C22 111.67(15) . .
C12 C19 C21 108.43(15) . .
C22 C19 C21 108.88(16) . .
C12 C19 C20 109.62(14) . .
C22 C19 C20 108.70(16) . .
C21 C19 C20 109.52(16) . .
C19 C20 H16 109.5 . .
C19 C20 H17 109.5 . .
H16 C20 H17 109.5 . .
C19 C20 H18 109.5 . .
H16 C20 H18 109.5 . .
H17 C20 H18 109.5 . .
C19 C21 H19 109.5 . .
C19 C21 H20 109.5 . .
H19 C21 H20 109.5 . .
C19 C21 H21 109.5 . .
H19 C21 H21 109.5 . .
H20 C21 H21 109.5 . .
C19 C22 H22 109.5 . .
C19 C22 H23 109.5 . .
H22 C22 H23 109.5 . .
C19 C22 H24 109.5 . .
H22 C22 H24 109.5 . .
H23 C22 H24 109.5 . .
C26 C23 C25 108.71(15) . .
C26 C23 C24 105.41(15) . .
C25 C23 C24 108.80(14) . .
C26 C23 C14 115.49(14) . .
C25 C23 C14 110.66(14) . .
C24 C23 C14 107.48(13) . .
C23 C24 H25 109.5 . .
C23 C24 H26 109.5 . .
H25 C24 H26 109.5 . .
C23 C24 H27 109.5 . .
H25 C24 H27 109.5 . .
H26 C24 H27 109.5 . .
C23 C25 H28 109.5 . .
C23 C25 H29 109.5 . .
H28 C25 H29 109.5 . .
C23 C25 H30 109.5 . .
H28 C25 H30 109.5 . .
H29 C25 H30 109.5 . .
C23 C26 H31 109.5 . .
C23 C26 H32 109.5 . .
H31 C26 H32 109.5 . .
C23 C26 H33 109.5 . .
H31 C26 H33 109.5 . .
H32 C26 H33 109.5 . .
C28 C27 C32 117.72(14) . .
C28 C27 C1 120.14(13) . .
C32 C27 C1 122.13(14) . .
C29 C28 C27 120.60(15) . .
C29 C28 H34 119.7 . .
C27 C28 H34 119.7 . .
C30 C29 C28 120.36(16) . .
C30 C29 H35 119.8 . .
C28 C29 H35 119.8 . .
C31 C30 C29 119.77(16) . .
C31 C30 H36 120.1 . .
C29 C30 H36 120.1 . .
C30 C31 C32 120.22(15) . .
C30 C31 H37 119.9 . .
C32 C31 H37 119.9 . .
C31 C32 C27 121.31(15) . .
C31 C32 H38 119.3 . .
C27 C32 H38 119.3 . .
C35 C33 C34 118.32(14) 2 .
C35 C33 C2 122.85(14) 2 .
C34 C33 C2 118.84(14) . .
C35 C34 C33 121.25(15) . .
C35 C34 H39 119.4 . .
C33 C34 H39 119.4 . .
C34 C35 C33 120.43(15) . 2
C34 C35 H40 119.8 . .
C33 C35 H40 119.8 2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 C8 1.7955(17) .
P1 C1 1.8049(15) .
P1 C9 1.8498(16) .
C1 C2 1.367(2) .
C1 C27 1.476(2) .
C2 C3 1.473(2) .
C2 C33 1.486(2) .
C3 C4 1.401(2) .
C3 C8 1.413(2) .
C4 C5 1.387(2) .
C4 H1 0.9500 .
C5 C6 1.399(3) .
C5 H2 0.9500 .
C6 C7 1.383(3) .
C6 H3 0.9500 .
C7 C8 1.394(2) .
C7 H4 0.9500 .
C9 C14 1.417(2) .
C9 C10 1.442(2) .
C10 C11 1.385(2) .
C10 C15 1.557(2) .
C11 C12 1.390(2) .
C11 H5 0.9500 .
C12 C13 1.390(2) .
C12 C19 1.530(2) .
C13 C14 1.398(2) .
C13 H6 0.9500 .
C14 C23 1.552(2) .
C15 C18 1.538(2) .
C15 C17 1.538(2) .
C15 C16 1.547(2) .
C16 H7 0.9800 .
C16 H8 0.9800 .
C16 H9 0.9800 .
C17 H10 0.9800 .
C17 H11 0.9800 .
C17 H12 0.9800 .
C18 H13 0.9800 .
C18 H14 0.9800 .
C18 H15 0.9800 .
C19 C22 1.533(3) .
C19 C21 1.538(3) .
C19 C20 1.543(2) .
C20 H16 0.9800 .
C20 H17 0.9800 .
C20 H18 0.9800 .
C21 H19 0.9800 .
C21 H20 0.9800 .
C21 H21 0.9800 .
C22 H22 0.9800 .
C22 H23 0.9800 .
C22 H24 0.9800 .
C23 C26 1.528(3) .
C23 C25 1.537(2) .
C23 C24 1.547(2) .
C24 H25 0.9800 .
C24 H26 0.9800 .
C24 H27 0.9800 .
C25 H28 0.9800 .
C25 H29 0.9800 .
C25 H30 0.9800 .
C26 H31 0.9800 .
C26 H32 0.9800 .
C26 H33 0.9800 .
C27 C28 1.401(2) .
C27 C32 1.403(2) .
C28 C29 1.396(2) .
C28 H34 0.9500 .
C29 C30 1.384(2) .
C29 H35 0.9500 .
C30 C31 1.381(2) .
C30 H36 0.9500 .
C31 C32 1.385(2) .
C31 H37 0.9500 .
C32 H38 0.9500 .
C33 C35 1.395(2) 2
C33 C34 1.397(2) .
C34 C35 1.389(2) .
C34 H39 0.9500 .
C35 C33 1.395(2) 2
C35 H40 0.9500 .
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
C8 P1 C1 C2 13.29(12) . .
C9 P1 C1 C2 138.21(12) . .
C8 P1 C1 C27 -174.95(13) . .
C9 P1 C1 C27 -50.04(14) . .
C27 C1 C2 C3 -178.94(14) . .
P1 C1 C2 C3 -7.73(18) . .
C27 C1 C2 C33 2.8(3) . .
P1 C1 C2 C33 173.99(13) . .
C1 C2 C3 C4 174.18(16) . .
C33 C2 C3 C4 -7.4(3) . .
C1 C2 C3 C8 -4.1(2) . .
C33 C2 C3 C8 174.34(14) . .
C8 C3 C4 C5 -3.0(3) . .
C2 C3 C4 C5 178.84(17) . .
C3 C4 C5 C6 -1.2(3) . .
C4 C5 C6 C7 4.3(3) . .
C5 C6 C7 C8 -3.1(3) . .
C6 C7 C8 C3 -1.1(3) . .
C6 C7 C8 P1 164.63(14) . .
C4 C3 C8 C7 4.2(2) . .
C2 C3 C8 C7 -177.46(15) . .
C4 C3 C8 P1 -164.68(13) . .
C2 C3 C8 P1 13.69(17) . .
C1 P1 C8 C7 177.83(17) . .
C9 P1 C8 C7 62.07(19) . .
C1 P1 C8 C3 -15.18(12) . .
C9 P1 C8 C3 -130.95(11) . .
C8 P1 C9 C14 74.26(15) . .
C1 P1 C9 C14 -32.03(16) . .
C8 P1 C9 C10 -125.40(11) . .
C1 P1 C9 C10 128.31(11) . .
C14 C9 C10 C11 11.7(2) . .
P1 C9 C10 C11 -150.28(12) . .
C14 C9 C10 C15 -166.15(14) . .
P1 C9 C10 C15 31.89(18) . .
C9 C10 C11 C12 -2.4(2) . .
C15 C10 C11 C12 175.65(14) . .
C10 C11 C12 C13 -6.0(2) . .
C10 C11 C12 C19 175.51(15) . .
C11 C12 C13 C14 5.3(2) . .
C19 C12 C13 C14 -176.33(15) . .
C12 C13 C14 C9 3.9(2) . .
C12 C13 C14 C23 -172.43(15) . .
C10 C9 C14 C13 -12.3(2) . .
P1 C9 C14 C13 146.92(13) . .
C10 C9 C14 C23 163.37(14) . .
P1 C9 C14 C23 -37.4(2) . .
C11 C10 C15 C18 95.74(16) . .
C9 C10 C15 C18 -86.39(17) . .
C11 C10 C15 C17 -139.66(14) . .
C9 C10 C15 C17 38.20(19) . .
C11 C10 C15 C16 -23.09(19) . .
C9 C10 C15 C16 154.78(15) . .
C13 C12 C19 C22 -2.0(2) . .
C11 C12 C19 C22 176.32(16) . .
C13 C12 C19 C21 117.92(18) . .
C11 C12 C19 C21 -63.7(2) . .
C13 C12 C19 C20 -122.57(18) . .
C11 C12 C19 C20 55.8(2) . .
C13 C14 C23 C26 170.54(14) . .
C9 C14 C23 C26 -5.3(2) . .
C13 C14 C23 C25 -65.44(18) . .
C9 C14 C23 C25 118.68(18) . .
C13 C14 C23 C24 53.23(18) . .
C9 C14 C23 C24 -122.65(17) . .
C2 C1 C27 C28 148.05(17) . .
P1 C1 C27 C28 -22.1(2) . .
C2 C1 C27 C32 -33.1(2) . .
P1 C1 C27 C32 156.73(13) . .
C32 C27 C28 C29 0.7(2) . .
C1 C27 C28 C29 179.63(15) . .
C27 C28 C29 C30 0.4(3) . .
C28 C29 C30 C31 -1.3(3) . .
C29 C30 C31 C32 1.1(3) . .
C30 C31 C32 C27 0.1(2) . .
C28 C27 C32 C31 -1.0(2) . .
C1 C27 C32 C31 -179.85(15) . .
C1 C2 C33 C35 -64.4(2) . 2
C3 C2 C33 C35 117.39(18) . 2
C1 C2 C33 C34 115.54(19) . .
C3 C2 C33 C34 -62.7(2) . .
C35 C33 C34 C35 0.9(3) 2 .
C2 C33 C34 C35 -179.08(15) . .
C33 C34 C35 C33 -0.9(3) . 2
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 102407504
