#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/53/2225326.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2225326
loop_
_publ_author_name
'Evans, Cameron'
_publ_section_title
;
 (5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate
;
_journal_coeditor_code           NC2175
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o502
_journal_page_last               o503
_journal_paper_doi               10.1107/S1600536810003193
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C23 H28 N P 2+, 2Br -, C2 H6 O'
_chemical_formula_moiety         'C23 H28 N P 2+, 2(Br -), C2 H6 O'
_chemical_formula_sum            'C25 H34 Br2 N O P'
_chemical_formula_weight         555.32
_chemical_name_systematic
;
(5-Ammoniopentyl)triphenylphosphonium dibromide ethanol solvate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   16.600(3)
_cell_length_b                   11.947(2)
_cell_length_c                   26.257(5)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    89(2)
_cell_measurement_theta_max      26.242
_cell_measurement_theta_min      2.613
_cell_volume                     5207.3(16)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al,
2006).
;
_computing_publication_material
;
WinGX (Farrugia, 1999), enCIFer (Allen et al, 2004) and
publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0628
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            98142
_diffrn_reflns_theta_full        26.4
_diffrn_reflns_theta_max         26.4
_diffrn_reflns_theta_min         1.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.191
_exptl_absorpt_correction_T_max  0.4503
_exptl_absorpt_correction_T_min  0.3791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.334
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5323
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.035
_refine_ls_R_factor_gt           0.0241
_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)+(0.0205P)²+4.4181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0519
_refine_ls_wR_factor_ref         0.0562
_reflns_number_gt                4470
_reflns_number_total             5323
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nc2175.cif
_cod_data_source_block           I
_cod_original_cell_volume        5207.3(18)
_cod_database_code               2225326
_cod_database_fobs_code          2225326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.03376(11) 0.67164(17) 0.33559(7) 0.0157(4) Uani d . 1 . .
H H1A -0.048 0.6174 0.3096 0.019 Uiso calc R 1 . .
H H1B -0.0242 0.7428 0.3189 0.019 Uiso calc R 1 . .
C C2 0.04374(12) 0.63369(19) 0.36243(8) 0.0193(4) Uani d . 1 . .
H H2A 0.0584 0.6889 0.3879 0.023 Uiso calc R 1 . .
H H2B 0.0335 0.5636 0.3799 0.023 Uiso calc R 1 . .
C C3 0.11389(12) 0.61792(18) 0.32598(7) 0.0187(4) Uani d . 1 . .
H H3A 0.1292 0.6898 0.3118 0.022 Uiso calc R 1 . .
H H3B 0.0976 0.5696 0.2982 0.022 Uiso calc R 1 . .
C C4 0.18562(12) 0.56646(17) 0.35333(8) 0.0184(4) Uani d . 1 . .
H H4A 0.2049 0.6186 0.3789 0.022 Uiso calc R 1 . .
H H4B 0.1683 0.499 0.3707 0.022 Uiso calc R 1 . .
C C5 0.25410(13) 0.5377(2) 0.31770(8) 0.0248(5) Uani d . 1 . .
H H5A 0.2376 0.4781 0.2949 0.03 Uiso calc R 1 . .
H H5B 0.2678 0.6026 0.2973 0.03 Uiso calc R 1 . .
C C11 -0.10746(12) 0.81365(16) 0.41553(7) 0.0145(4) Uani d . 1 . .
C C12 -0.04349(12) 0.88679(18) 0.40813(8) 0.0200(5) Uani d . 1 . .
H H12 -0.0024 0.8686 0.3855 0.024 Uiso calc R 1 . .
C C13 -0.04125(13) 0.98715(19) 0.43472(8) 0.0249(5) Uani d . 1 . .
H H13 0.0012 1.0367 0.4297 0.03 Uiso calc R 1 . .
C C14 -0.10222(13) 1.01350(19) 0.46868(8) 0.0241(5) Uani d . 1 . .
H H14 -0.1001 1.0805 0.4866 0.029 Uiso calc R 1 . .
C C15 -0.16599(13) 0.94130(18) 0.47611(8) 0.0224(5) Uani d . 1 . .
H H15 -0.2068 0.9599 0.4989 0.027 Uiso calc R 1 . .
C C16 -0.16931(12) 0.84124(17) 0.44969(8) 0.0190(4) Uani d . 1 . .
H H16 -0.2123 0.7925 0.4546 0.023 Uiso calc R 1 . .
C C21 -0.21088(11) 0.69250(17) 0.34621(7) 0.0155(4) Uani d . 1 . .
C C22 -0.22483(13) 0.78484(18) 0.31458(8) 0.0210(5) Uani d . 1 . .
H H22 -0.1846 0.8378 0.3095 0.025 Uiso calc R 1 . .
C C23 -0.29898(13) 0.7969(2) 0.29092(8) 0.0244(5) Uani d . 1 . .
H H23 -0.3087 0.8586 0.2702 0.029 Uiso calc R 1 . .
C C24 -0.35848(13) 0.71784(19) 0.29802(8) 0.0234(5) Uani d . 1 . .
H H24 -0.4082 0.7269 0.2822 0.028 Uiso calc R 1 . .
C C25 -0.34490(13) 0.62523(19) 0.32838(8) 0.0241(5) Uani d . 1 . .
H H25 -0.3848 0.5713 0.3323 0.029 Uiso calc R 1 . .
C C26 -0.27107(12) 0.61296(18) 0.35303(8) 0.0216(5) Uani d . 1 . .
H H26 -0.2621 0.5516 0.3741 0.026 Uiso calc R 1 . .
C C31 -0.11586(11) 0.56603(16) 0.42049(8) 0.0162(4) Uani d . 1 . .
C C32 -0.11609(13) 0.45969(18) 0.39805(8) 0.0225(5) Uani d . 1 . .
H H32 -0.1173 0.4528 0.3628 0.027 Uiso calc R 1 . .
C C33 -0.11454(13) 0.36506(19) 0.42816(9) 0.0266(5) Uani d . 1 . .
H H33 -0.1156 0.2945 0.4132 0.032 Uiso calc R 1 . .
C C34 -0.11135(13) 0.3750(2) 0.48077(9) 0.0286(5) Uani d . 1 . .
H H34 -0.1095 0.3112 0.501 0.034 Uiso calc R 1 . .
C C35 -0.11098(13) 0.47944(19) 0.50297(8) 0.0270(5) Uani d . 1 . .
H H35 -0.1094 0.4856 0.5383 0.032 Uiso calc R 1 . .
C C36 -0.11300(12) 0.57552(18) 0.47341(8) 0.0206(5) Uani d . 1 . .
H H36 -0.1125 0.6457 0.4887 0.025 Uiso calc R 1 . .
N N1 0.32613(10) 0.50107(16) 0.34763(7) 0.0234(4) Uani d . 1 . .
H H1C 0.3441 0.558 0.3663 0.035 Uiso calc R 1 . .
H H1D 0.3647 0.4787 0.3264 0.035 Uiso calc R 1 . .
H H1E 0.3124 0.4447 0.368 0.035 Uiso calc R 1 . .
P P1 -0.11631(3) 0.68613(4) 0.379672(19) 0.01355(11) Uani d . 1 . .
Br Br1 0.026856(12) 0.951555(17) 0.270710(8) 0.01980(6) Uani d . 1 . .
Br Br2 0.273685(13) 0.321417(17) 0.436159(8) 0.02177(6) Uani d . 1 . .
O O1 0.11446(9) 0.18279(13) 0.40281(7) 0.0322(4) Uani d . 1 . .
H H1 0.1543 0.2138 0.4147 0.048 Uiso calc R 1 . .
C C98 0.07010(15) 0.2606(2) 0.37272(13) 0.0492(8) Uani d . 1 . .
H H98A 0.0694 0.3324 0.3899 0.059 Uiso calc R 1 . .
H H98B 0.0149 0.2349 0.3699 0.059 Uiso calc R 1 . .
C C99 0.1044(2) 0.2760(2) 0.31995(12) 0.0539(8) Uani d . 1 . .
H H99A 0.1601 0.2971 0.3224 0.081 Uiso calc R 1 . .
H H99B 0.075 0.3335 0.3025 0.081 Uiso calc R 1 . .
H H99C 0.1 0.207 0.3014 0.081 Uiso calc R 1 . .
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 0 '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 0.006 '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'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 P1 . . 111.77(13) ?
C2 C1 H1A . . 109.3 ?
P1 C1 H1A . . 109.3 ?
C2 C1 H1B . . 109.3 ?
P1 C1 H1B . . 109.3 ?
H1A C1 H1B . . 107.9 ?
C3 C2 C1 . . 112.95(16) ?
C3 C2 H2A . . 109 ?
C1 C2 H2A . . 109 ?
C3 C2 H2B . . 109 ?
C1 C2 H2B . . 109 ?
H2A C2 H2B . . 107.8 ?
C2 C3 C4 . . 110.66(16) ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
C4 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
C5 C4 C3 . . 112.86(17) ?
C5 C4 H4A . . 109 ?
C3 C4 H4A . . 109 ?
C5 C4 H4B . . 109 ?
C3 C4 H4B . . 109 ?
H4A C4 H4B . . 107.8 ?
N1 C5 C4 . . 110.02(17) ?
N1 C5 H5A . . 109.7 ?
C4 C5 H5A . . 109.7 ?
N1 C5 H5B . . 109.7 ?
C4 C5 H5B . . 109.7 ?
H5A C5 H5B . . 108.2 ?
C12 C11 C16 . . 120.08(18) ?
C12 C11 P1 . . 121.51(15) ?
C16 C11 P1 . . 118.33(15) ?
C13 C12 C11 . . 119.58(19) ?
C13 C12 H12 . . 120.2 ?
C11 C12 H12 . . 120.2 ?
C14 C13 C12 . . 120.0(2) ?
C14 C13 H13 . . 120 ?
C12 C13 H13 . . 120 ?
C15 C14 C13 . . 120.6(2) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C14 C15 C16 . . 120.0(2) ?
C14 C15 H15 . . 120 ?
C16 C15 H15 . . 120 ?
C15 C16 C11 . . 119.65(19) ?
C15 C16 H16 . . 120.2 ?
C11 C16 H16 . . 120.2 ?
C26 C21 C22 . . 119.74(19) ?
C26 C21 P1 . . 122.32(16) ?
C22 C21 P1 . . 117.84(15) ?
C23 C22 C21 . . 119.7(2) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C24 C23 C22 . . 120.2(2) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C23 C24 C25 . . 120.6(2) ?
C23 C24 H24 . . 119.7 ?
C25 C24 H24 . . 119.7 ?
C24 C25 C26 . . 119.7(2) ?
C24 C25 H25 . . 120.1 ?
C26 C25 H25 . . 120.1 ?
C21 C26 C25 . . 120.0(2) ?
C21 C26 H26 . . 120 ?
C25 C26 H26 . . 120 ?
C36 C31 C32 . . 119.53(19) ?
C36 C31 P1 . . 122.08(16) ?
C32 C31 P1 . . 118.36(15) ?
C33 C32 C31 . . 120.1(2) ?
C33 C32 H32 . . 119.9 ?
C31 C32 H32 . . 119.9 ?
C32 C33 C34 . . 120.1(2) ?
C32 C33 H33 . . 120 ?
C34 C33 H33 . . 120 ?
C35 C34 C33 . . 120.0(2) ?
C35 C34 H34 . . 120 ?
C33 C34 H34 . . 120 ?
C34 C35 C36 . . 120.9(2) ?
C34 C35 H35 . . 119.6 ?
C36 C35 H35 . . 119.6 ?
C35 C36 C31 . . 119.4(2) ?
C35 C36 H36 . . 120.3 ?
C31 C36 H36 . . 120.3 ?
C5 N1 H1C . . 109.5 ?
C5 N1 H1D . . 109.5 ?
H1C N1 H1D . . 109.5 ?
C5 N1 H1E . . 109.5 ?
H1C N1 H1E . . 109.5 ?
H1D N1 H1E . . 109.5 ?
C31 P1 C11 . . 111.43(9) ?
C31 P1 C21 . . 109.24(9) ?
C11 P1 C21 . . 106.92(9) ?
C31 P1 C1 . . 107.71(9) ?
C11 P1 C1 . . 110.84(9) ?
C21 P1 C1 . . 110.71(9) ?
C98 O1 H1 . . 109.5 ?
O1 C98 C99 . . 113.2(2) ?
O1 C98 H98A . . 108.9 ?
C99 C98 H98A . . 108.9 ?
O1 C98 H98B . . 108.9 ?
C99 C98 H98B . . 108.9 ?
H98A C98 H98B . . 107.8 ?
C98 C99 H99A . . 109.5 ?
C98 C99 H99B . . 109.5 ?
H99A C99 H99B . . 109.5 ?
C98 C99 H99C . . 109.5 ?
H99A C99 H99C . . 109.5 ?
H99B C99 H99C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.535(3) ?
C1 P1 . 1.8020(19) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C2 C3 . 1.519(3) ?
C2 H2A . 0.97 ?
C2 H2B . 0.97 ?
C3 C4 . 1.520(3) ?
C3 H3A . 0.97 ?
C3 H3B . 0.97 ?
C4 C5 . 1.512(3) ?
C4 H4A . 0.97 ?
C4 H4B . 0.97 ?
C5 N1 . 1.496(3) ?
C5 H5A . 0.97 ?
C5 H5B . 0.97 ?
C11 C12 . 1.389(3) ?
C11 C16 . 1.403(3) ?
C11 P1 . 1.797(2) ?
C12 C13 . 1.388(3) ?
C12 H12 . 0.93 ?
C13 C14 . 1.385(3) ?
C13 H13 . 0.93 ?
C14 C15 . 1.379(3) ?
C14 H14 . 0.93 ?
C15 C16 . 1.383(3) ?
C15 H15 . 0.93 ?
C16 H16 . 0.93 ?
C21 C26 . 1.391(3) ?
C21 C22 . 1.400(3) ?
C21 P1 . 1.801(2) ?
C22 C23 . 1.386(3) ?
C22 H22 . 0.93 ?
C23 C24 . 1.380(3) ?
C23 H23 . 0.93 ?
C24 C25 . 1.382(3) ?
C24 H24 . 0.93 ?
C25 C26 . 1.394(3) ?
C25 H25 . 0.93 ?
C26 H26 . 0.93 ?
C31 C36 . 1.395(3) ?
C31 C32 . 1.400(3) ?
C31 P1 . 1.791(2) ?
C32 C33 . 1.380(3) ?
C32 H32 . 0.93 ?
C33 C34 . 1.387(3) ?
C33 H33 . 0.93 ?
C34 C35 . 1.377(3) ?
C34 H34 . 0.93 ?
C35 C36 . 1.386(3) ?
C35 H35 . 0.93 ?
C36 H36 . 0.93 ?
N1 H1C . 0.89 ?
N1 H1D . 0.89 ?
N1 H1E . 0.89 ?
O1 C98 . 1.425(3) ?
O1 H1 . 0.82 ?
C98 C99 . 1.509(4) ?
C98 H98A . 0.97 ?
C98 H98B . 0.97 ?
C99 H99A . 0.96 ?
C99 H99B . 0.96 ?
C99 H99C . 0.96 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1C O1 8_665 0.89 1.9 2.790(3) 176.8
N1 H1D Br1 8_655 0.89 2.34 3.2226(18) 170.3
O1 H1 Br2 . 0.82 2.43 3.2397(16) 170.3
N1 H1E Br2 . 0.89 2.4 3.2814(18) 168.3
C13 H13 O1 1_565 0.93 2.66 3.584(3) 172.2
C34 H34 Br2 4_456 0.93 3 3.729(2) 136.5
C1 H1A Br1 3_545 0.97 2.92 3.836(2) 158.9
C99 H99B Br1 3_545 0.96 2.92 3.849(3) 162.6
C1 H1B Br1 . 0.97 2.92 3.886(2) 172.5
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
P1 C1 C2 C3 . . . . 178.55(15) ?
C1 C2 C3 C4 . . . . -172.83(17) ?
C2 C3 C4 C5 . . . . 173.97(18) ?
C3 C4 C5 N1 . . . . 172.94(17) ?
C16 C11 C12 C13 . . . . 0.0(3) ?
P1 C11 C12 C13 . . . . 176.62(16) ?
C11 C12 C13 C14 . . . . 0.5(3) ?
C12 C13 C14 C15 . . . . -0.6(3) ?
C13 C14 C15 C16 . . . . 0.3(3) ?
C14 C15 C16 C11 . . . . 0.2(3) ?
C12 C11 C16 C15 . . . . -0.3(3) ?
P1 C11 C16 C15 . . . . -177.07(15) ?
C26 C21 C22 C23 . . . . 0.9(3) ?
P1 C21 C22 C23 . . . . -175.53(16) ?
C21 C22 C23 C24 . . . . -0.7(3) ?
C22 C23 C24 C25 . . . . -0.5(3) ?
C23 C24 C25 C26 . . . . 1.5(3) ?
C22 C21 C26 C25 . . . . 0.1(3) ?
P1 C21 C26 C25 . . . . 176.38(16) ?
C24 C25 C26 C21 . . . . -1.3(3) ?
C36 C31 C32 C33 . . . . 0.8(3) ?
P1 C31 C32 C33 . . . . 179.03(16) ?
C31 C32 C33 C34 . . . . -1.1(3) ?
C32 C33 C34 C35 . . . . 1.0(3) ?
C33 C34 C35 C36 . . . . -0.6(3) ?
C34 C35 C36 C31 . . . . 0.3(3) ?
C32 C31 C36 C35 . . . . -0.4(3) ?
P1 C31 C36 C35 . . . . -178.57(16) ?
C36 C31 P1 C11 . . . . 3.0(2) ?
C32 C31 P1 C11 . . . . -175.18(16) ?
C36 C31 P1 C21 . . . . -114.94(17) ?
C32 C31 P1 C21 . . . . 66.91(18) ?
C36 C31 P1 C1 . . . . 124.75(17) ?
C32 C31 P1 C1 . . . . -53.40(18) ?
C12 C11 P1 C31 . . . . 119.73(17) ?
C16 C11 P1 C31 . . . . -63.56(18) ?
C12 C11 P1 C21 . . . . -120.97(17) ?
C16 C11 P1 C21 . . . . 55.74(18) ?
C12 C11 P1 C1 . . . . -0.22(19) ?
C16 C11 P1 C1 . . . . 176.49(15) ?
C26 C21 P1 C31 . . . . -0.2(2) ?
C22 C21 P1 C31 . . . . 176.17(15) ?
C26 C21 P1 C11 . . . . -120.89(17) ?
C22 C21 P1 C11 . . . . 55.46(18) ?
C26 C21 P1 C1 . . . . 118.28(17) ?
C22 C21 P1 C1 . . . . -65.38(18) ?
C2 C1 P1 C31 . . . . -44.82(17) ?
C2 C1 P1 C11 . . . . 77.32(16) ?
C2 C1 P1 C21 . . . . -164.20(14) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30656029
