#------------------------------------------------------------------------------
#$Date: 2017-10-13 03:48:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201957 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/09/2010911.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_2010911
loop_
_publ_author_name
'Luck, Rudy L.'
'Mendenhall, G. David'
_publ_section_title
;
 2,4,4-Trimethyl-2-phenyl-3-pentanone oxime
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              602
_journal_page_last               603
_journal_paper_doi               10.1107/S0108270100002754
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C14 H21 N1 O1'
_chemical_formula_sum            'C14 H21 N O'
_chemical_formula_weight         219.32
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                105.689(7)
_cell_angle_beta                 95.477(9)
_cell_angle_gamma                95.672(7)
_cell_formula_units_Z            4
_cell_length_a                   6.2605(7)
_cell_length_b                   12.0422(8)
_cell_length_c                   18.193(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      14
_cell_volume                     1303.3(2)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1998)'
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .010
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.17
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .069
_exptl_absorpt_correction_T_max  .98
_exptl_absorpt_correction_T_min  .95
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            White
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .25
_refine_diff_density_max         .18
_refine_diff_density_min         -.13
_refine_ls_extinction_coef       .037(3)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         4591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0513*P)²+0.24*P], where P=(Max(Fo²,0)+2*Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .105
_reflns_number_gt                3606
_reflns_number_total             4591
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            fr1259.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C14 H21 N1 O1'
_cod_database_code               2010911
_cod_database_fobs_code          2010911
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
O31 .87093(19) .38234(10) .43891(6) .0585(3) Uani d . 1 . . O
H31 .967(4) .447(2) .4428(12) .092(7) Uiso d . 1 . . H
N31 .83736(19) .40584(10) .51722(7) .0456(3) Uani d . 1 . . N
C1 .4372(3) .41019(17) .62418(13) .0650(5) Uani d . 1 . . C
C2 .6616(2) .36959(11) .61848(8) .0440(3) Uani d . 1 . . C
C3 .6973(2) .33350(11) .53294(8) .0395(3) Uani d . 1 . . C
C4 .5679(2) .22573(12) .47252(8) .0459(3) Uani d . 1 . . C
C5 .4133(3) .14875(16) .50493(11) .0609(5) Uani d . 1 . . C
C21 .6964(2) .27119(12) .65534(8) .0454(3) Uani d . 1 . . C
C22 .8756(3) .21345(14) .64293(10) .0569(4) Uani d . 1 . . C
C23 .9166(4) .12708(17) .67822(13) .0769(6) Uani d . 1 . . C
C24 .7773(5) .09928(19) .72701(12) .0865(7) Uani d . 1 . . C
C25 .6024(5) .15638(18) .74032(11) .0802(6) Uani d . 1 . . C
C26 .5607(3) .24163(15) .70519(9) .0614(5) Uani d . 1 . . C
C27 .8265(3) .47414(14) .66567(10) .0584(4) Uani d . 1 . . C
C41 .7245(4) .14635(16) .43224(12) .0638(5) Uani d . 1 . . C
C42 .4284(3) .26740(19) .41349(12) .0664(5) Uani d . 1 . . C
O131 .01307(18) .97806(9) .90944(6) .0521(3) Uani d . 1 . . O
H131 -.039(3) 1.0283(18) .9499(12) .079(6) Uiso d . 1 . . H
N131 .10928(18) .90572(9) .94891(6) .0402(3) Uani d . 1 . . N
C11 .5656(3) .79593(16) .96739(13) .0617(5) Uani d . 1 . . C
C12 .3201(2) .75863(11) .95873(8) .0414(3) Uani d . 1 . . C
C13 .2068(2) .82671(11) .90901(7) .0364(3) Uani d . 1 . . C
C14 .2232(2) .80708(12) .82209(8) .0460(4) Uani d . 1 . . C
C15 .3311(4) .70046(16) .78390(11) .0609(5) Uani d . 1 . . C
C121 .2533(2) .62722(11) .92467(8) .0406(3) Uani d . 1 . . C
C122 .3989(3) .54693(14) .91621(10) .0555(4) Uani d . 1 . . C
C123 .3290(3) .42889(15) .88556(11) .0650(5) Uani d . 1 . . C
C124 .1138(3) .38901(15) .86424(11) .0639(5) Uani d . 1 . . C
C125 -.0334(3) .46716(15) .87349(11) .0623(4) Uani d . 1 . . C
C126 .0352(2) .58509(13) .90399(10) .0510(4) Uani d . 1 . . C
C127 .2545(3) .78915(16) 1.04064(9) .0551(4) Uani d . 1 . . C
C141 .3590(4) .91561(17) .81311(12) .0706(6) Uani d . 1 . . C
C142 -.0033(3) .78868(17) .77710(10) .0614(5) Uani d . 1 . . C
H1A .418(3) .4441(19) .6788(13) .088(6) Uiso d . 1 . . H
H1B .320(3) .3462(19) .6039(12) .086(6) Uiso d . 1 . . H
H1C .421(3) .470(2) .5970(13) .097(7) Uiso d . 1 . . H
H5A .340(3) .0847(16) .4617(11) .068(5) Uiso d . 1 . . H
H5B .494(3) .1151(17) .5426(11) .078(6) Uiso d . 1 . . H
H5C .301(4) .1917(19) .5295(13) .093(7) Uiso d . 1 . . H
H11A .595(3) .8802(19) .9909(11) .081(6) Uiso d . 1 . . H
H11B .625(3) .7758(16) .9188(11) .068(5) Uiso d . 1 . . H
H11C .649(3) .7597(17) 1.0029(11) .076(6) Uiso d . 1 . . H
H12A .307(3) .8735(17) 1.0685(10) .065(5) Uiso d . 1 . . H
H12B .092(3) .7733(16) 1.0400(10) .070(5) Uiso d . 1 . . H
H12C .316(3) .7398(16) 1.0682(10) .066(5) Uiso d . 1 . . H
H14A -.091(3) .7218(18) .7858(11) .079(6) Uiso d . 1 . . H
H14B -.083(3) .859(2) .7937(12) .090(6) Uiso d . 1 . . H
H14C .005(3) .7715(17) .7227(12) .080(6) Uiso d . 1 . . H
H14D .290(3) .9906(17) .8346(10) .071(5) Uiso d . 1 . . H
H14E .372(3) .9070(18) .7603(13) .094(7) Uiso d . 1 . . H
H14F .513(4) .924(2) .8400(14) .102(8) Uiso d . 1 . . H
H15A .335(3) .6996(16) .7303(11) .072(5) Uiso d . 1 . . H
H15B .243(3) .6263(18) .7841(10) .075(5) Uiso d . 1 . . H
H15C .475(3) .7033(16) .8073(11) .070(6) Uiso d . 1 . . H
H22 .970(3) .2318(14) .6078(10) .058(5) Uiso d . 1 . . H
H23 1.037(4) .090(2) .6649(13) .100(8) Uiso d . 1 . . H
H24 .809(4) .040(2) .7494(13) .106(7) Uiso d . 1 . . H
H25 .502(4) .135(2) .7757(13) .102(7) Uiso d . 1 . . H
H26 .433(3) .2815(17) .7154(11) .079(6) Uiso d . 1 . . H
H27A .800(3) .4923(15) .7204(11) .065(5) Uiso d . 1 . . H
H27B .804(3) .5421(15) .6477(9) .060(5) Uiso d . 1 . . H
H27C .984(3) .4571(17) .6613(11) .078(6) Uiso d . 1 . . H
H41A .812(3) .1151(17) .4694(12) .085(6) Uiso d . 1 . . H
H41B .824(3) .1840(18) .4059(12) .084(6) Uiso d . 1 . . H
H41C .642(3) .0792(19) .3921(12) .087(6) Uiso d . 1 . . H
H42A .342(3) .1997(19) .3740(12) .089(6) Uiso d . 1 . . H
H42B .518(3) .3133(17) .3875(11) .075(5) Uiso d . 1 . . H
H42C .322(4) .3156(19) .4406(12) .089(7) Uiso d . 1 . . H
H112 .548(3) .5721(16) .9317(11) .076(6) Uiso d . 1 . . H
H123 .436(3) .3753(18) .8788(11) .083(6) Uiso d . 1 . . H
H124 .066(3) .3077(17) .8420(11) .074(5) Uiso d . 1 . . H
H125 -.184(3) .4435(17) .8580(11) .079(6) Uiso d . 1 . . H
H126 -.066(3) .6386(15) .9094(9) .059(5) Uiso d . 1 . . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O .0106 .006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .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'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -3 -11
1 -5 -9
-2 -4 -6
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C3 N31 O31 115.83(11) yes
C21 C2 C1 114.01(13) ?
C21 C2 C27 105.55(12) ?
C1 C2 C27 106.31(14) ?
C21 C2 C3 110.94(11) ?
C1 C2 C3 108.51(13) ?
C27 C2 C3 111.45(11) ?
N31 C3 C2 112.31(12) yes
N31 C3 C4 124.21(12) yes
C2 C3 C4 123.39(11) yes
C41 C4 C42 110.29(15) ?
C41 C4 C5 105.98(14) ?
C42 C4 C5 106.78(14) ?
C41 C4 C3 109.83(13) ?
C42 C4 C3 108.66(13) ?
C5 C4 C3 115.20(12) ?
C22 C21 C26 117.78(15) ?
C22 C21 C2 119.68(13) ?
C26 C21 C2 122.42(15) ?
C21 C22 C23 121.05(18) ?
C24 C23 C22 119.6(2) ?
C25 C24 C23 119.82(19) ?
C24 C25 C26 120.7(2) ?
C25 C26 C21 121.0(2) ?
C13 N131 O131 116.25(11) yes
C121 C12 C11 113.81(12) ?
C121 C12 C127 105.91(12) ?
C11 C12 C127 106.62(14) ?
C121 C12 C13 110.88(11) ?
C11 C12 C13 108.11(13) ?
C127 C12 C13 111.46(11) ?
N131 C13 C12 112.05(11) yes
N131 C13 C14 123.97(12) yes
C12 C13 C14 123.85(11) yes
C142 C14 C141 110.70(16) ?
C15 C14 C141 107.52(14) ?
C142 C14 C15 105.67(14) ?
C141 C14 C13 107.58(12) ?
C142 C14 C13 110.13(12) ?
C15 C14 C13 115.22(13) ?
C122 C121 C126 117.57(14) ?
C122 C121 C12 123.39(13) ?
C126 C121 C12 118.98(12) ?
C121 C122 C123 120.91(16) ?
C124 C123 C122 120.73(16) ?
C123 C124 C125 119.20(16) ?
C124 C125 C126 120.36(17) ?
C125 C126 C121 121.19(15) ?
C2 C1 H1A 110.0(10) ?
C2 C1 H1B 113.0(10) ?
C2 C1 H1C 111.0(10) ?
H1A C1 H1B 106(2) ?
H1A C1 H1C 108(2) ?
H1B C1 H1C 110(2) ?
H5A C5 H5B 109(2) ?
H5A C5 H5C 107(2) ?
H5B C5 H5C 110(2) ?
C21 C22 H22 119.0(10) ?
C23 C22 H22 120.0(10) ?
C22 C23 H23 116.0(10) ?
C24 C23 H23 125.0(10) ?
C23 C24 H24 117.0(10) ?
C25 C24 H24 123.0(10) ?
C24 C25 H25 119.0(10) ?
C26 C25 H25 120.0(10) ?
C21 C26 H26 120.0(10) ?
C25 C26 H26 119.0(10) ?
H27A C27 H27B 108.0(10) ?
H27A C27 H27C 110.0(10) ?
H27B C27 H27C 109.0(10) ?
C4 C41 H41A 112.0(10) ?
C4 C41 H41B 114.0(10) ?
C4 C41 H41C 110.0(10) ?
H41A C41 H41B 108(2) ?
H41A C41 H41C 108(2) ?
H41B C41 H41C 106(2) ?
C4 C42 H42A 110.0(10) ?
C4 C42 H42B 112.0(10) ?
C4 C42 H42C 109.0(10) ?
H42A C42 H42B 109(2) ?
H42A C42 H42C 107(2) ?
H42B C42 H42C 110(2) ?
C12 C11 H11A 109.0(10) ?
C12 C11 H11B 113.0(10) ?
C12 C11 H11C 112.0(10) ?
H11A C11 H11B 109(2) ?
H11A C11 H11C 106(2) ?
H11B C11 H11C 107(2) ?
C14 C15 H15A 107.0(10) ?
C14 C15 H15B 111.0(10) ?
C14 C15 H15C 113.0(10) ?
H15A C15 H15B 107.0(10) ?
H15A C15 H15C 109(2) ?
H15B C15 H15C 110(2) ?
C121 C122 H112 120.0(10) ?
C123 C122 H112 119.0(10) ?
C122 C123 H123 119.0(10) ?
C124 C123 H123 121.0(10) ?
C123 C124 H124 121.0(10) ?
C125 C124 H124 120.0(10) ?
C124 C125 H125 122.0(10) ?
C126 C125 H125 118.0(10) ?
C121 C126 H126 119.0(10) ?
C125 C126 H126 120.0(10) ?
H12A C127 H12B 110.0(10) ?
H12A C127 H12C 110.0(10) ?
H12B C127 H12C 106.0(10) ?
H14D C141 H14E 109(2) ?
H14D C141 H14F 110(2) ?
H14E C141 H14F 106(2) ?
C14 C142 H14A 110.0(10) ?
C14 C142 H14B 112.0(10) ?
C14 C142 H14C 110.0(10) ?
H14A C142 H14B 108(2) ?
H14A C142 H14C 108(2) ?
H14B C142 H14C 109(2) ?
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
O31 N31 . 1.4160(15) yes
N31 C3 . 1.2811(17) yes
C1 C2 . 1.536(2) ?
C2 C21 . 1.5343(19) ?
C2 C27 . 1.542(2) ?
C2 C3 . 1.5428(19) yes
C3 C4 . 1.5490(19) yes
C4 C41 . 1.535(2) ?
C4 C42 . 1.538(2) ?
C4 C5 . 1.540(2) ?
C21 C22 . 1.382(2) ?
C21 C26 . 1.390(2) ?
C22 C23 . 1.394(2) ?
C23 C24 . 1.382(3) ?
C24 C25 . 1.356(3) ?
C25 C26 . 1.381(3) ?
O131 N131 . 1.4131(14) yes
N131 C13 . 1.2770(17) yes
C11 C12 . 1.538(2) ?
C12 C121 . 1.5338(18) ?
C12 C127 . 1.541(2) ?
C12 C13 . 1.5451(19) yes
C13 C14 . 1.5494(18) yes
C14 C141 . 1.543(2) ?
C14 C142 . 1.532(2) ?
C14 C15 . 1.538(2) ?
C121 C122 . 1.382(2) ?
C121 C126 . 1.387(2) ?
C122 C123 . 1.387(2) ?
C123 C124 . 1.367(3) ?
C124 C125 . 1.371(3) ?
C125 C126 . 1.385(2) ?
O31 H31 . .92(2) ?
C1 H1A . .99(2) ?
C1 H1B . .98(2) ?
C1 H1C . .99(2) ?
C5 H5A . .98(2) ?
C5 H5B . 1.01(2) ?
C5 H5C . .98(2) ?
C22 H22 . .96(2) ?
C23 H23 . .94(2) ?
C24 H24 . .94(2) ?
C25 H25 . 1.00(2) ?
C26 H26 . .98(2) ?
C27 H27A . 1.00(2) ?
C27 H27B . .98(2) ?
C27 H27C . 1.03(2) ?
C41 H41A . 1.00(2) ?
C41 H41B . .97(2) ?
C41 H41C . .99(2) ?
C42 H42A . 1.00(2) ?
C42 H42B . .99(2) ?
C42 H42C . 1.01(2) ?
O131 H131 . .93(2) ?
C11 H11A . .98(2) ?
C11 H11B . .97(2) ?
C11 H11C . 1.01(2) ?
C15 H15A . .97(2) ?
C15 H15B . 1.00(2) ?
C15 H15C . .95(2) ?
C122 H112 . .94(2) ?
C123 H123 . .97(2) ?
C124 H124 . .96(2) ?
C125 H125 . .95(2) ?
C126 H126 . .94(2) ?
C127 H12A . 1.01(2) ?
C127 H12B . 1.02(2) ?
C127 H12C . .96(2) ?
C141 H14D . 1.04(2) ?
C141 H14E . .95(2) ?
C141 H14F . 1.02(2) ?
C142 H14A . .99(2) ?
C142 H14B . 1.01(2) ?
C142 H14C . .96(2) ?
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
O31 H31 N31 2_766 .92(2) 1.97(2) 2.8598(18) 163.4(19)
O131 H131 N131 2_577 .93(2) 1.91(2) 2.7973(15) 160(2)
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
O31 N31 C3 C2 -176.69(11)
O31 N31 C3 C4 .0(2)
C21 C2 C3 N31 -125.33(13)
C1 C2 C3 N31 108.69(14)
C27 C2 C3 N31 -8.03(18)
C21 C2 C3 C4 58.00(17)
C1 C2 C3 C4 -67.98(17)
C27 C2 C3 C4 175.30(14)
N31 C3 C4 C41 58.63(19)
C2 C3 C4 C41 -125.09(15)
N31 C3 C4 C42 -62.10(19)
C2 C3 C4 C42 114.18(15)
N31 C3 C4 C5 178.18(15)
C2 C3 C4 C5 -5.5(2)
C1 C2 C21 C22 169.05(15)
C27 C2 C21 C22 -74.66(17)
C3 C2 C21 C22 46.19(18)
C1 C2 C21 C26 -15.0(2)
C27 C2 C21 C26 101.33(17)
C3 C2 C21 C26 -137.82(14)
C26 C21 C22 C23 1.1(2)
C2 C21 C22 C23 177.25(15)
C21 C22 C23 C24 -.6(3)
C22 C23 C24 C25 -.2(3)
C23 C24 C25 C26 .5(3)
C24 C25 C26 C21 .0(3)
C22 C21 C26 C25 -.8(2)
C2 C21 C26 C25 -176.85(15)
O131 N131 C13 C12 175.81(10)
O131 N131 C13 C14 -.17(18)
C121 C12 C13 N131 127.44(12)
C11 C12 C13 N131 -107.15(14)
C127 C12 C13 N131 9.72(16)
C121 C12 C13 C14 -56.57(16)
C11 C12 C13 C14 68.83(16)
C127 C12 C13 C14 -174.30(13)
N131 C13 C14 C142 -55.57(17)
C12 C13 C14 C142 128.91(14)
N131 C13 C14 C15 -174.96(14)
C12 C13 C14 C15 9.53(19)
N131 C13 C14 C141 65.16(19)
C12 C13 C14 C141 -110.36(16)
C11 C12 C121 C122 11.9(2)
C127 C12 C121 C122 -104.94(16)
C13 C12 C121 C122 134.00(15)
C11 C12 C121 C126 -170.94(15)
C127 C12 C121 C126 72.26(17)
C13 C12 C121 C126 -48.80(17)
C126 C121 C122 C123 2.2(2)
C12 C121 C122 C123 179.48(15)
C121 C122 C123 C124 -1.2(3)
C122 C123 C124 C125 .0(3)
C123 C124 C125 C126 .1(3)
C124 C125 C126 C121 1.1(3)
C122 C121 C126 C125 -2.2(2)
C12 C121 C126 C125 -179.56(15)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 8879452
