#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008217.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_2008217
loop_
_publ_author_name
'Foces-Foces, C.'
'Llamas-Saiz, A. L.'
'Alajar\'in, M.'
'L\'opez-L\'azaro, A.'
'Molina, P.'
_publ_section_title
;
 Two <i>C</i>~3~-symmetrical tris(<i>ortho</i>-substituted)
 tribenzylamines
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              373
_journal_page_last               377
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C40 H66 N4 O9 P3 +. BF4 - '
_chemical_formula_sum            'C40 H66 B F4 N4 O9 P3'
_chemical_formula_weight         926.708
_chemical_melting_point          .499E-305
_chemical_name_systematic
'N-Methyl-N,N,N-tris[2-(triethoxyphosphoranylideneamino)benzyl] ammonium'
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            3
_cell_length_a                   18.1459(6)
_cell_length_b                   18.1459(6)
_cell_length_c                   12.2532(5)
_cell_measurement_reflns_used    65
_cell_measurement_temperature    150
_cell_measurement_theta_max      45
_cell_measurement_theta_min      2
_cell_volume                     3494.1(2)
_computing_cell_refinement       'LSUCRE (Appleman, 1971)'
_computing_data_collection       'Philips PW1100 (Hornstra & Vossers, 1973)'
_computing_data_reduction
'xtal (Hall et al., 1992) DIFDAT SORTRF ADDREF'
_computing_molecular_graphics    xtal_ORTEP
_computing_publication_material  xtal_BONDLA_CIFIO
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Philips PW1100 diffractometer'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .008
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2886
_diffrn_reflns_reduction_process perpendicular_monochr_Lp
_diffrn_reflns_theta_max         65.12
_diffrn_reflns_theta_min         4.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.556
_exptl_absorpt_correction_T_min  0.483
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_refine_diff_density_max         .50
_refine_diff_density_min         -.26
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   0.02(4)
_refine_ls_extinction_coef       '4.8(6) x 10^2^'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.518
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     185
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .042
_refine_ls_R_factor_obs          .042
_refine_ls_shift/su_max          .047
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'w = k/[(A+B Fo)^2^(C+D(sin\q)/\l)]'
_refine_ls_wR_factor_all         .048
_refine_ls_wR_factor_obs         .048
_reflns_number_observed          1298
_reflns_number_total             1307
_reflns_observed_criterion       refl_observed_if_I____>2.000_sigma(I___)
_[local]_cod_data_source_file    bm1283.cif
_[local]_cod_data_source_block   II
_[local]_cod_cif_authors_sg_H-M  'R 3'
_cod_original_cell_volume        3494.1(3)
_cod_database_code               2008217
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-y,+x-y,+z
-x+y,-x,+z
2/3+x,1/3+y,1/3+z
1/3+x,2/3+y,2/3+z
2/3-y,1/3+x-y,1/3+z
1/3-y,2/3+x-y,2/3+z
2/3-x+y,1/3-x,1/3+z
1/3-x+y,2/3-x,2/3+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
N1 .0261(16) .0261(16) .025(2) .0130(8) .00000 .00000
C2 .0313(19) .0313(19) .024(3) .0156(9) .00000 .00000
C11 .0297(17) .0294(17) .0271(16) .0161(15) .0021(14) -.0019(13)
C12 .0285(18) .0306(19) .0287(17) .0152(15) .0008(13) -.0018(14)
C13 .0290(19) .0319(19) .0335(18) .0161(16) .0017(15) .0002(14)
C14 .038(2) .034(2) .045(2) .0204(18) -.0012(17) .0024(17)
C15 .043(2) .028(2) .057(3) .0170(18) .0016(19) .0002(17)
C16 .038(2) .035(2) .049(2) .0156(18) -.0045(18) -.0127(18)
C17 .035(2) .034(2) .0374(18) .0177(17) -.0063(16) -.0060(16)
N18 .0338(17) .0309(17) .0298(16) .0165(14) -.0064(13) -0.0023(13)
P1 .0340(5) .0390(6) .0307(5) .0197(5) -.0024(4) -.0004(4)
O1 .0456(18) .0411(17) .0379(16) .0147(14) -.0092(13) -.0033(13)
C3 .049(3) .047(3) .045(2) .007(2) -.015(2) .003(2)
C4 .059(3) .056(3) .062(3) .006(3) -.021(3) -.002(3)
O2 .0437(17) .0551(18) .0357(14) .0329(15) -.0019(12) .0022(13)
C5 .070(4) .118(5) .046(3) .069(4) .004(2) .020(3)
C6 .056(3) .091(4) .083(4) .047(3) -.023(3) -.021(3)
O3 .0484(18) .062(2) .0335(15) .0319(16) .0055(13) .0030(13)
C7 .058(3) .063(3) .065(3) .035(3) .021(3) .004(3)
C8 .058(4) .070(4) .111(5) .031(3) .028(4) .015(4)
F2 .071(2) .071(2) .028(2) .0354(10) .00000 .00000
B1 .046(3) .046(3) .026(3) .0232(14) .00000 .00000
F1 .088(2) .068(2) .063(2) .0471(19) -.0053(16) .0133(16)
F2 .071(2) .071(2) .028(2) .0354(10) .00000 .00000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
N1 .66670 .33330 .94730 .0257(18) Uani
C2 .66670 .33330 .8259(6) .029(2) Uani
C11 .6203(2) .3784(2) .9912(5) .0281(14) Uani
C12 .6584(2) .4706(2) .9604(5) .0291(15) Uani
C13 .6280(2) .4941(2) .8689(5) .0311(15) Uani
C14 .6623(3) .5815(3) .8478(5) .0384(18) Uani
C15 .7214(3) .6427(3) .9176(6) .043(2) Uani
C16 .7483(3) .6191(3) 1.0101(6) .042(2) Uani
C17 .7162(3) .5334(3) 1.0311(5) .0353(16) Uani
N18 .5657(2) .4297(2) .8055(5) .0314(14) Uani
P1 .51307(6) .43279(6) .7090(4) .0339(4) Uani
O1 .4422(2) .3400(2) .6788(5) .0446(14) Uani
C3 .3918(3) .2820(3) .7671(6) .055(2) Uani
C4 .3130(4) .2103(4) .7168(7) .069(3) Uani
O2 .4694(2) .4866(2) .7318(5) .0412(14) Uani
C5 .4151(4) .4969(5) .6528(6) .068(3) Uani
C6 .3228(4) .4370(5) .6810(7) .072(3) Uani
O3 .5575(2) .4689(2) .5964(5) .0461(15) Uani
C7 .6195(4) .4481(4) .5532(6) .060(3) Uani
C8 .7063(4) .5134(5) .5803(8) .080(4) Uani
B1 .66660 .33330 .3028(7) .040(3) Uani
F1 .6542(3) .3979(2) .2645(5) .0697(18) Uani
F2 .66660 .33330 .4142(5) .057(2) Uani
H2a .71371 .38321 .80754 .02890 Uiso
H3a .42332 .26060 .80198 .04700 Uiso
H3b .37679 .31089 .81828 .04700 Uiso
H5a .42672 .48289 .57451 .07800 Uiso
H5b .42664 .55919 .65469 .07800 Uiso
H4a .31862 .18503 .66636 .05870 Uiso
H4b .28197 .23895 .70802 .05870 Uiso
H4c .28291 .17123 .77875 .05870 Uiso
H6a .29194 .46170 .65282 .07670 Uiso
H6b .31954 .43527 .75755 .07670 Uiso
H6c .29505 .38167 .65834 .07670 Uiso
H7a .61401 .44285 .46894 .06190 Uiso
H7b .60810 .39072 .58662 .06190 Uiso
H8a .71450 .53040 .65830 .07980 Uiso
H8b .70990 .55840 .53730 .07980 Uiso
H8c .75190 .50070 .56240 .07980 Uiso
H11a .61355 .37070 1.06154 .02860 Uiso
H11b .56247 .34673 .95865 .02860 Uiso
H14 .63659 .59140 .78902 .03940 Uiso
H15 .73973 .69671 .88502 .04210 Uiso
H16 .77769 .65752 1.05505 .04080 Uiso
H17 .73681 .51736 1.08380 .03560 Uiso
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C .017 .009 'International Tables for X-Ray Crystallography (1974)'
H 0 0 'International Tables for X-Ray Crystallography (1974)'
N .029 .018 'International Tables for X-Ray Crystallography (1974)'
O .047 .032 'International Tables for X-Ray Crystallography (1974)'
P .283 .434 'International Tables for X-Ray Crystallography (1974)'
B .008 .004 'International Tables for X-Ray Crystallography (1974)'
F .069 .053 'International Tables for X-Ray Crystallography (1974)'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-3 0 3
3 0 -3
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 N1 C11 . 2_655 110.5(2) ?
C2 N1 C11 . 3_665 110.5(2) ?
C2 N1 C11 . . 110.5(2) yes
C11 N1 C11 2_655 3_665 108.5(3) ?
C11 N1 C11 2_655 . 108.4(3) yes
C11 N1 C11 3_665 . 108.4(3) ?
H2a C2 H2a 3_665 . 114.2(4) ?
H2a C2 H2a 3_665 2_655 114.1(4) ?
H2a C2 N1 3_665 . 104.4(5) ?
H2a C2 H2a . 2_655 114.0(4) ?
H2a C2 N1 . . 104.3(5) ?
H2a C2 N1 2_655 . 104.3(5) ?
H11a C11 H11b . . 106.3(4) ?
H11a C11 C12 . . 112.1(5) ?
H11a C11 N1 . . 109.3(4) ?
H11b C11 C12 . . 107.9(5) ?
H11b C11 N1 . . 104.7(4) ?
C12 C11 N1 . . 115.8(3) ?
C17 C12 C13 . . 119.7(4) ?
C17 C12 C11 . . 119.4(5) yes
C13 C12 C11 . . 120.4(4) ?
N18 C13 C12 . . 118.0(4) yes
N18 C13 C14 . . 124.0(5) yes
C12 C13 C14 . . 118.0(4) yes
H14 C14 C15 . . 126.1(5) ?
H14 C14 C13 . . 112.4(4) ?
C15 C14 C13 . . 121.1(6) ?
H15 C15 C16 . . 131.8(5) ?
H15 C15 C14 . . 107.3(6) ?
C16 C15 C14 . . 120.6(5) ?
H16 C16 C15 . . 117.3(6) ?
H16 C16 C17 . . 123.2(7) ?
C15 C16 C17 . . 118.9(5) ?
H17 C17 C16 . . 120.4(5) ?
H17 C17 C12 . . 117.5(5) ?
C16 C17 C12 . . 121.5(6) ?
C13 N18 P1 . . 131.3(4) ?
N18 P1 O2 . . 113.8(4) yes
N18 P1 O3 . . 119.5(2) yes
N18 P1 O1 . . 109.5(3) yes
O2 P1 O3 . . 102.3(3) ?
O2 P1 O1 . . 108.3(2) ?
O3 P1 O1 . . 102.5(4) ?
C3 O1 P1 . . 118.6(5) ?
H3a C3 H3b . . 109.5(7) ?
H3a C3 O1 . . 110.0(5) ?
H3a C3 C4 . . 109.9(6) ?
H3b C3 O1 . . 110.0(5) ?
H3b C3 C4 . . 110.0(6) ?
O1 C3 C4 . . 107.5(6) ?
H4a C4 H4b . . 120.4(9) ?
H4a C4 H4c . . 111.1(8) ?
H4a C4 C3 . . 118.1(7) ?
H4b C4 H4c . . 102.3(7) ?
H4b C4 C3 . . 98.1(6) ?
H4c C4 C3 . . 104.4(6) ?
C5 O2 P1 . . 123.3(5) ?
H5a C5 H5b . . 109.3(7) ?
H5a C5 O2 . . 110.4(8) ?
H5a C5 C6 . . 108.8(6) ?
H5b C5 O2 . . 110.0(5) ?
H5b C5 C6 . . 108.9(8) ?
O2 C5 C6 . . 109.4(6) ?
H6c C6 H6b . . 106.1(8) ?
H6c C6 H6a . . 106.3(7) ?
H6c C6 C5 . . 121.6(9) ?
H6b C6 H6a . . 109.9(10) ?
H6b C6 C5 . . 106.3(6) ?
H6a C6 C5 . . 106.4(7) ?
C7 O3 P1 . . 121.1(5) ?
H7a C7 H7b . . 109.7(6) ?
H7a C7 O3 . . 109.7(7) ?
H7a C7 C8 . . 108.4(6) ?
H7b C7 O3 . . 108.9(5) ?
H7b C7 C8 . . 108.5(7) ?
O3 C7 C8 . . 111.6(6) ?
H8b C8 H8c . . 111.9(8) ?
H8b C8 H8a . . 109.5(9) ?
H8b C8 C7 . . 99.0(8) ?
H8c C8 H8a . . 105.8(9) ?
H8c C8 C7 . . 116.8(8) ?
H8a C8 C7 . . 113.9(7) ?
F2 B1 F1 . 2_655 109.9(4) ?
F2 B1 F1 . . 109.9(4) ?
F2 B1 F1 . 3_665 109.8(4) ?
F1 B1 F1 2_655 . 109.1(5) ?
F1 B1 F1 2_655 3_665 109.1(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
N1 C2 . 1.488(8) yes
N1 C11 2_655 1.534(7) ?
N1 C11 3_665 1.534(7) ?
N1 C11 . 1.535(5) yes
C2 H2a 3_665 .908(2) ?
C2 H2a . .909(2) ?
C2 H2a 2_655 .910(2) ?
C11 H11a . .872(6) ?
C11 H11b . .993(4) ?
C11 C12 . 1.505(6) ?
C12 C17 . 1.398(6) ?
C12 C13 . 1.405(8) ?
C13 N18 . 1.388(6) yes
C13 C14 . 1.408(6) ?
C14 H14 . .923(6) ?
C14 C15 . 1.387(7) ?
C15 H15 . .952(5) ?
C15 C16 . 1.383(10) ?
C16 H16 . .837(5) ?
C16 C17 . 1.385(7) ?
C17 H17 . .867(6) ?
N18 P1 . 1.538(7) yes
P1 O2 . 1.560(5) yes
P1 O3 . 1.566(7) yes
P1 O1 . 1.568(3) yes
O1 C3 . 1.468(8) ?
C3 H3a . .940(8) ?
C3 H3b . .940(7) ?
C3 C4 . 1.503(8) ?
C4 H4a . .805(8) ?
C4 H4b . .945(9) ?
C4 H4c . .995(7) ?
O2 C5 . 1.458(10) ?
C5 H5a . 1.040(8) ?
C5 H5b . 1.042(10) ?
C5 C6 . 1.513(9) ?
C6 H6c . .912(8) ?
C6 H6b . .939(9) ?
C6 H6a . .941(10) ?
O3 C7 . 1.452(9) ?
C7 H7a . 1.037(8) ?
C7 H7b . 1.040(7) ?
C7 C8 . 1.458(8) ?
C8 H8b . .945(10) ?
C8 H8c . .989(10) ?
C8 H8a . .993(10) ?
F2 B1 . 1.364(11) ?
B1 F1 2_655 1.381(7) ?
B1 F1 . 1.382(6) ?
B1 F1 3_665 1.383(10) ?
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
_geom_hbond_publ_flag
C3 H3a C12-17 2_655 0.94 3.04 3.903(8) 154 yes
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_4
_geom_torsion
_geom_torsion_publ_flag
C11 N1 C2 H2a . . 87.52(12) ?
C11 N1 C2 H2a . 2_655 -32.38(12) ?
C11 N1 C2 H2a . 3_665 -152.39(12) ?
C11 N1 C2 H2a 2_655 . -152.5(2) ?
C11 N1 C2 H2a 2_655 2_655 87.6(2) ?
C11 N1 C2 H2a 2_655 3_665 -32.4(2) ?
C11 N1 C2 H2a 3_665 . -32.4(2) ?
C11 N1 C2 H2a 3_665 2_655 -152.3(2) ?
C11 N1 C2 H2a 3_665 3_665 87.7(2) ?
C2 N1 C11 C12 . . -61.4(4) yes
C2 N1 C11 H11a . . 170.8(2) ?
C2 N1 C11 H11b . . 57.3(4) ?
C11 N1 C11 C12 2_655 . 177.3(4) ?
C11 N1 C11 H11a 2_655 . 49.6(4) ?
C11 N1 C11 H11b 2_655 . -64.0(4) ?
C11 N1 C11 C12 3_665 . 59.8(5) yes
C11 N1 C11 H11a 3_665 . -67.9(3) ?
C11 N1 C11 H11b 3_665 . 178.5(3) ?
N1 C11 C12 C13 . . 94.8(5) yes
N1 C11 C12 C17 . . -93.6(6) ?
H11a C11 C12 C13 . . -138.8(5) ?
H11a C11 C12 C17 . . 32.8(7) ?
H11b C11 C12 C13 . . -22.1(7) ?
H11b C11 C12 C17 . . 149.5(5) ?
C11 C12 C13 C14 . . 176.1(5) ?
C11 C12 C13 N18 . . -3.4(8) yes
C17 C12 C13 C14 . . 4.5(8) ?
C17 C12 C13 N18 . . -175.0(5) ?
C11 C12 C17 C16 . . -175.3(5) ?
C11 C12 C17 H17 . . 13.0(8) ?
C13 C12 C17 C16 . . -3.6(8) ?
C13 C12 C17 H17 . . -175.3(5) ?
C12 C13 C14 C15 . . -2.7(8) ?
C12 C13 C14 H14 . . -176.4(5) ?
N18 C13 C14 C15 . . 176.7(6) ?
N18 C13 C14 H14 . . 3.1(9) ?
C12 C13 N18 P1 . . 173.0(5) ?
C14 C13 N18 P1 . . -6.5(9) yes
C13 C14 C15 C16 . . .0(9) ?
C13 C14 C15 H15 . . 174.9(5) ?
H14 C14 C15 C16 . . 172.7(6) ?
H14 C14 C15 H15 . . -12.4(10) ?
C14 C15 C16 C17 . . 1.0(9) ?
C14 C15 C16 H16 . . -170.1(6) ?
H15 C15 C16 C17 . . -172.4(7) ?
H15 C15 C16 H16 . . 16.4(12) ?
C15 C16 C17 C12 . . .8(9) ?
C15 C16 C17 H17 . . 172.3(6) ?
H16 C16 C17 C12 . . 171.4(6) ?
H16 C16 C17 H17 . . -17.1(11) ?
C13 N18 P1 O1 . . -171.7(5) yes
C13 N18 P1 O2 . . -50.4(6) yes
C13 N18 P1 O3 . . 70.7(7) yes
N18 P1 O1 C3 . . 45.8(5) ?
O2 P1 O1 C3 . . -78.8(6) ?
O3 P1 O1 C3 . . 173.7(5) ?
N18 P1 O2 C5 . . -178.7(4) ?
O1 P1 O2 C5 . . -56.8(5) ?
O3 P1 O2 C5 . . 50.9(4) ?
N18 P1 O3 C7 . . 41.5(5) ?
O1 P1 O3 C7 . . -79.7(4) ?
O2 P1 O3 C7 . . 168.2(4) ?
P1 O1 C3 C4 . . 162.2(5) ?
P1 O1 C3 H3a . . -78.2(7) ?
P1 O1 C3 H3b . . 42.5(7) ?
O1 C3 C4 H4a . . 52.7(11) ?
O1 C3 C4 H4b . . -78.3(7) ?
O1 C3 C4 H4c . . 176.7(6) ?
H3a C3 C4 H4a . . -67.0(11) ?
H3a C3 C4 H4b . . 162.0(7) ?
H3a C3 C4 H4c . . 57.0(9) ?
H3b C3 C4 H4a . . 172.4(8) ?
H3b C3 C4 H4b . . 41.4(8) ?
H3b C3 C4 H4c . . -63.5(9) ?
P1 O2 C5 C6 . . 99.9(7) ?
P1 O2 C5 H5a . . -19.8(7) ?
P1 O2 C5 H5b . . -140.5(5) ?
O2 C5 C6 H6a . . 153.9(7) ?
O2 C5 C6 H6b . . 36.8(11) ?
O2 C5 C6 H6c . . -84.5(10) ?
H5a C5 C6 H6a . . -85.5(10) ?
H5a C5 C6 H6b . . 157.4(9) ?
H5a C5 C6 H6c . . 36.2(14) ?
H5b C5 C6 H6a . . 33.6(10) ?
H5b C5 C6 H6b . . -83.5(10) ?
H5b C5 C6 H6c . . 155.2(9) ?
P1 O3 C7 C8 . . -95.1(6) ?
P1 O3 C7 H7a . . 144.7(4) ?
P1 O3 C7 H7b . . 24.6(7) ?
O3 C7 C8 H8a . . 48.4(11) ?
O3 C7 C8 H8b . . -67.7(9) ?
O3 C7 C8 H8c . . 172.2(8) ?
H7a C7 C8 H8a . . 169.2(8) ?
H7a C7 C8 H8b . . 53.2(10) ?
H7a C7 C8 H8c . . -67.0(11) ?
H7b C7 C8 H8a . . -71.6(11) ?
H7b C7 C8 H8b . . 172.3(8) ?
H7b C7 C8 H8c . . 52.2(11) ?