#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:46:51 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179863 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/59/7015924.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_7015924
loop_
_publ_author_name
'Bogojeski, Jovana'
'Jelić, Ratomir'
'Petrović, Dejan'
'Herdtweck, Eberhardt'
'Jones, Peter G.'
'Tamm, Matthias'
'Bugarčić, Zivadin D'
_publ_section_title
;
 Equilibrium studies of the reactions of palladium(ii)
 bis(imidazolin-2-imine) complexes with biologically relevant
 nucleophiles. The crystal structures of [(TL(tBu))PdCl]ClO(4) and
 [(BL(iPr))PdCl(2)].
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6515
_journal_page_last               6523
_journal_paper_doi               10.1039/c1dt10289c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C24 H44 Cl2 N6 Pd'
_chemical_formula_sum            'C24 H44 Cl2 N6 Pd'
_chemical_formula_weight         593.95
_chemical_name_systematic        ?
_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                102.2305(7)
_cell_angle_beta                 95.6647(8)
_cell_angle_gamma                104.1218(7)
_cell_formula_units_Z            2
_cell_length_a                   8.9184(1)
_cell_length_b                   10.6686(2)
_cell_length_c                   15.6865(2)
_cell_measurement_reflns_used    4777
_cell_measurement_temperature    143(1)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      2.92
_cell_volume                     1396.64(4)
_computing_cell_refinement       'DIP2020 (Otwinowsky, 1997)'
_computing_data_collection       'DIP2020 (Nonius, 1997)'
_computing_data_reduction        'DIP2020 (Otwinowsky, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2010)'
_computing_publication_material  'PLATON (Spek, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1998)'
_diffrn_ambient_temperature      143(1)
_diffrn_detector                 'image plate'
_diffrn_detector_area_resol_mean 67
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device       'one-circle diffractometer'
_diffrn_measurement_device_type  'DIP2020 (Nonius)'
_diffrn_measurement_method       'phi-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 590 sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18974
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.879
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
applied during scaling procedure
source: (Otwinowsky, 1997)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.865
_refine_diff_density_rms         0.081
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4786
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0491P)²+1.0609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                4762
_reflns_number_total             4786
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c1dt10289c.txt
_cod_data_source_block           pete
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1396.64(3)
_cod_database_code               7015924
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Pd Pd Uani 0.21573(2) 0.02897(1) 0.24430(1) 1.000 0.0189(1) . .
Cl1 Cl Uani 0.19197(7) -0.13079(6) 0.32707(4) 1.000 0.0311(2) . .
Cl2 Cl Uani -0.05058(6) 0.01830(6) 0.23058(4) 1.000 0.0301(2) . .
N1 N Uani 0.4510(2) 0.06123(19) 0.25052(13) 1.000 0.0229(5) . .
N2 N Uani 0.2532(2) 0.17039(18) 0.17282(13) 1.000 0.0220(5) . .
N3 N Uani 0.5352(2) -0.14416(18) 0.23180(12) 1.000 0.0222(5) . .
N4 N Uani 0.6286(2) 0.00956(19) 0.35354(13) 1.000 0.0232(5) . .
N5 N Uani 0.1820(2) 0.35205(18) 0.26969(12) 1.000 0.0239(5) . .
N6 N Uani 0.0593(2) 0.27877(17) 0.13423(12) 1.000 0.0217(5) . .
C1 C Uani 0.4965(3) 0.1113(2) 0.17367(16) 1.000 0.0253(7) . .
C2 C Uani 0.4209(3) 0.2239(2) 0.17174(16) 1.000 0.0248(6) . .
C3 C Uani 0.5309(3) -0.0212(2) 0.27595(15) 1.000 0.0217(6) . .
C4 C Uani 0.6398(3) -0.1888(2) 0.28210(16) 1.000 0.0245(6) . .
C5 C Uani 0.6971(3) -0.0930(2) 0.35739(16) 1.000 0.0248(6) . .
C6 C Uani 0.6993(3) -0.3069(3) 0.24875(19) 1.000 0.0340(8) . .
C7 C Uani 0.8274(3) -0.0821(3) 0.42853(17) 1.000 0.0338(8) . .
C8 C Uani 0.4301(3) -0.2181(2) 0.14811(15) 1.000 0.0273(7) . .
C9 C Uani 0.3239(3) -0.3489(3) 0.15712(19) 1.000 0.0369(8) . .
C10 C Uani 0.5208(3) -0.2355(3) 0.07192(18) 1.000 0.0405(9) . .
C11 C Uani 0.6665(3) 0.1368(2) 0.42221(17) 1.000 0.0317(7) . .
C12 C Uani 0.5236(3) 0.1582(3) 0.46118(17) 1.000 0.0366(8) . .
C13 C Uani 0.7501(3) 0.2521(3) 0.3865(2) 1.000 0.0421(8) . .
C14 C Uani 0.1721(3) 0.2627(2) 0.19161(14) 1.000 0.0214(6) . .
C15 C Uani 0.0719(3) 0.4234(2) 0.26086(16) 1.000 0.0268(7) . .
C16 C Uani -0.0046(3) 0.3777(2) 0.17635(16) 1.000 0.0252(7) . .
C17 C Uani 0.0485(4) 0.5312(2) 0.33221(18) 1.000 0.0372(8) . .
C18 C Uani -0.1330(3) 0.4232(3) 0.13458(18) 1.000 0.0350(8) . .
C19 C Uani 0.2885(3) 0.3586(2) 0.34998(15) 1.000 0.0282(7) . .
C20 C Uani 0.2006(3) 0.3287(3) 0.42435(17) 1.000 0.0380(8) . .
C21 C Uani 0.4185(4) 0.4889(3) 0.3754(2) 1.000 0.0476(9) . .
C22 C Uani 0.0150(3) 0.1964(2) 0.04217(15) 1.000 0.0261(7) . .
C23 C Uani -0.1559(3) 0.1178(3) 0.02241(17) 1.000 0.0338(8) . .
C24 C Uani 0.0624(3) 0.2792(3) -0.02384(17) 1.000 0.0376(8) . .
H11 H Uiso 0.45830 0.03980 0.11860 1.000 0.0300 calc R
H12 H Uiso 0.61180 0.14440 0.18010 1.000 0.0300 calc R
H21 H Uiso 0.46790 0.29930 0.22390 1.000 0.0300 calc R
H22 H Uiso 0.43660 0.25610 0.11770 1.000 0.0300 calc R
H61 H Uiso 0.61130 -0.38250 0.21670 1.000 0.0510 calc R
H62 H Uiso 0.75100 -0.33050 0.29880 1.000 0.0510 calc R
H63 H Uiso 0.77440 -0.28500 0.20900 1.000 0.0510 calc R
H71 H Uiso 0.79460 -0.05950 0.48630 1.000 0.0510 calc R
H72 H Uiso 0.91950 -0.01220 0.42510 1.000 0.0510 calc R
H73 H Uiso 0.85360 -0.16740 0.42080 1.000 0.0510 calc R
H81 H Uiso 0.36030 -0.16170 0.13530 1.000 0.0330 calc R
H91 H Uiso 0.27480 -0.33210 0.21010 1.000 0.0550 calc R
H92 H Uiso 0.38610 -0.41180 0.16220 1.000 0.0550 calc R
H93 H Uiso 0.24250 -0.38670 0.10490 1.000 0.0550 calc R
H101 H Uiso 0.58780 -0.14870 0.07020 1.000 0.0610 calc R
H102 H Uiso 0.44740 -0.27390 0.01640 1.000 0.0610 calc R
H103 H Uiso 0.58590 -0.29540 0.07980 1.000 0.0610 calc R
H111 H Uiso 0.74200 0.12950 0.47120 1.000 0.0380 calc R
H121 H Uiso 0.46930 0.07710 0.47730 1.000 0.0550 calc R
H122 H Uiso 0.45300 0.17890 0.41750 1.000 0.0550 calc R
H123 H Uiso 0.55600 0.23260 0.51390 1.000 0.0550 calc R
H131 H Uiso 0.83260 0.22730 0.35540 1.000 0.0630 calc R
H132 H Uiso 0.79680 0.33050 0.43560 1.000 0.0630 calc R
H133 H Uiso 0.67480 0.27270 0.34540 1.000 0.0630 calc R
H171 H Uiso 0.15050 0.59130 0.36180 1.000 0.0560 calc R
H172 H Uiso -0.00620 0.49130 0.37530 1.000 0.0560 calc R
H173 H Uiso -0.01430 0.58150 0.30630 1.000 0.0560 calc R
H181 H Uiso -0.11950 0.42460 0.07350 1.000 0.0530 calc R
H182 H Uiso -0.12920 0.51300 0.16790 1.000 0.0530 calc R
H183 H Uiso -0.23430 0.36180 0.13500 1.000 0.0530 calc R
H191 H Uiso 0.34070 0.28580 0.33370 1.000 0.0340 calc R
H201 H Uiso 0.12160 0.24240 0.40350 1.000 0.0570 calc R
H202 H Uiso 0.14890 0.39860 0.44360 1.000 0.0570 calc R
H203 H Uiso 0.27420 0.32560 0.47410 1.000 0.0570 calc R
H211 H Uiso 0.46250 0.50560 0.32270 1.000 0.0710 calc R
H212 H Uiso 0.50090 0.48270 0.41920 1.000 0.0710 calc R
H213 H Uiso 0.37550 0.56230 0.40050 1.000 0.0710 calc R
H221 H Uiso 0.07720 0.12960 0.03680 1.000 0.0310 calc R
H231 H Uiso -0.17890 0.06700 0.06700 1.000 0.0510 calc R
H232 H Uiso -0.17750 0.05620 -0.03620 1.000 0.0510 calc R
H233 H Uiso -0.22180 0.17920 0.02360 1.000 0.0510 calc R
H241 H Uiso 0.17270 0.33000 -0.00630 1.000 0.0560 calc R
H242 H Uiso -0.00280 0.34090 -0.02490 1.000 0.0560 calc R
H243 H Uiso 0.04780 0.22000 -0.08280 1.000 0.0560 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Pd Cl2 93.39(2) . . . yes
Cl1 Pd N1 94.12(6) . . . yes
Cl1 Pd N2 175.96(6) . . . yes
Cl2 Pd N1 172.26(6) . . . yes
Cl2 Pd N2 90.65(5) . . . yes
N1 Pd N2 81.84(8) . . . yes
Pd N1 C1 108.18(15) . . . yes
Pd N1 C3 123.54(16) . . . yes
C1 N1 C3 115.78(19) . . . yes
Pd N2 C2 111.27(14) . . . yes
Pd N2 C14 114.41(15) . . . yes
C2 N2 C14 115.53(19) . . . yes
C3 N3 C4 109.30(19) . . . yes
C3 N3 C8 122.41(19) . . . yes
C4 N3 C8 128.02(19) . . . yes
C3 N4 C5 109.6(2) . . . yes
C3 N4 C11 125.9(2) . . . yes
C5 N4 C11 124.4(2) . . . yes
C14 N5 C15 109.40(19) . . . yes
C14 N5 C19 122.12(19) . . . yes
C15 N5 C19 128.34(19) . . . yes
C14 N6 C16 109.69(19) . . . yes
C14 N6 C22 121.80(19) . . . yes
C16 N6 C22 128.49(19) . . . yes
N1 C1 C2 105.7(2) . . . yes
N2 C2 C1 107.09(18) . . . yes
N1 C3 N3 129.4(2) . . . yes
N1 C3 N4 124.0(2) . . . yes
N3 C3 N4 106.5(2) . . . yes
N3 C4 C5 106.9(2) . . . yes
N3 C4 C6 124.8(2) . . . yes
C5 C4 C6 127.1(2) . . . no
N4 C5 C4 107.6(2) . . . yes
N4 C5 C7 122.9(2) . . . yes
C4 C5 C7 128.9(2) . . . no
N3 C8 C9 111.53(19) . . . yes
N3 C8 C10 111.4(2) . . . yes
C9 C8 C10 113.3(2) . . . no
N4 C11 C12 111.7(2) . . . yes
N4 C11 C13 110.5(2) . . . yes
C12 C11 C13 113.6(2) . . . no
N2 C14 N5 128.5(2) . . . yes
N2 C14 N6 124.7(2) . . . yes
N5 C14 N6 106.8(2) . . . yes
N5 C15 C16 107.0(2) . . . yes
N5 C15 C17 125.1(2) . . . yes
C16 C15 C17 127.9(2) . . . no
N6 C16 C15 107.2(2) . . . yes
N6 C16 C18 125.5(2) . . . yes
C15 C16 C18 127.4(2) . . . no
N5 C19 C20 112.2(2) . . . yes
N5 C19 C21 110.8(2) . . . yes
C20 C19 C21 114.3(2) . . . no
N6 C22 C23 111.9(2) . . . yes
N6 C22 C24 111.44(19) . . . yes
C23 C22 C24 113.4(2) . . . no
N1 C1 H11 110.59 . . . no
N1 C1 H12 110.59 . . . no
C2 C1 H11 110.63 . . . no
C2 C1 H12 110.62 . . . no
H11 C1 H12 108.70 . . . no
N2 C2 H21 110.29 . . . no
N2 C2 H22 110.30 . . . no
C1 C2 H21 110.27 . . . no
C1 C2 H22 110.30 . . . no
H21 C2 H22 108.59 . . . no
C4 C6 H61 109.42 . . . no
C4 C6 H62 109.48 . . . no
C4 C6 H63 109.48 . . . no
H61 C6 H62 109.45 . . . no
H61 C6 H63 109.52 . . . no
H62 C6 H63 109.48 . . . no
C5 C7 H71 109.49 . . . no
C5 C7 H72 109.43 . . . no
C5 C7 H73 109.47 . . . no
H71 C7 H72 109.46 . . . no
H71 C7 H73 109.47 . . . no
H72 C7 H73 109.50 . . . no
N3 C8 H81 106.73 . . . no
C9 C8 H81 106.72 . . . no
C10 C8 H81 106.72 . . . no
C8 C9 H91 109.46 . . . no
C8 C9 H92 109.51 . . . no
C8 C9 H93 109.43 . . . no
H91 C9 H92 109.45 . . . no
H91 C9 H93 109.47 . . . no
H92 C9 H93 109.51 . . . no
C8 C10 H101 109.48 . . . no
C8 C10 H102 109.43 . . . no
C8 C10 H103 109.49 . . . no
H101 C10 H102 109.56 . . . no
H101 C10 H103 109.46 . . . no
H102 C10 H103 109.41 . . . no
N4 C11 H111 106.96 . . . no
C12 C11 H111 106.88 . . . no
C13 C11 H111 106.88 . . . no
C11 C12 H121 109.44 . . . no
C11 C12 H122 109.46 . . . no
C11 C12 H123 109.43 . . . no
H121 C12 H122 109.51 . . . no
H121 C12 H123 109.56 . . . no
H122 C12 H123 109.42 . . . no
C11 C13 H131 109.45 . . . no
C11 C13 H132 109.44 . . . no
C11 C13 H133 109.47 . . . no
H131 C13 H132 109.47 . . . no
H131 C13 H133 109.42 . . . no
H132 C13 H133 109.57 . . . no
C15 C17 H171 109.47 . . . no
C15 C17 H172 109.44 . . . no
C15 C17 H173 109.48 . . . no
H171 C17 H172 109.48 . . . no
H171 C17 H173 109.52 . . . no
H172 C17 H173 109.44 . . . no
C16 C18 H181 109.42 . . . no
C16 C18 H182 109.45 . . . no
C16 C18 H183 109.43 . . . no
H181 C18 H182 109.51 . . . no
H181 C18 H183 109.52 . . . no
H182 C18 H183 109.49 . . . no
N5 C19 H191 106.30 . . . no
C20 C19 H191 106.33 . . . no
C21 C19 H191 106.31 . . . no
C19 C20 H201 109.46 . . . no
C19 C20 H202 109.50 . . . no
C19 C20 H203 109.55 . . . no
H201 C20 H202 109.41 . . . no
H201 C20 H203 109.45 . . . no
H202 C20 H203 109.46 . . . no
C19 C21 H211 109.43 . . . no
C19 C21 H212 109.53 . . . no
C19 C21 H213 109.45 . . . no
H211 C21 H212 109.53 . . . no
H211 C21 H213 109.38 . . . no
H212 C21 H213 109.51 . . . no
N6 C22 H221 106.52 . . . no
C23 C22 H221 106.52 . . . no
C24 C22 H221 106.56 . . . no
C22 C23 H231 109.46 . . . no
C22 C23 H232 109.47 . . . no
C22 C23 H233 109.49 . . . no
H231 C23 H232 109.41 . . . no
H231 C23 H233 109.50 . . . no
H232 C23 H233 109.50 . . . no
C22 C24 H241 109.49 . . . no
C22 C24 H242 109.51 . . . no
C22 C24 H243 109.47 . . . no
H241 C24 H242 109.45 . . . no
H241 C24 H243 109.45 . . . no
H242 C24 H243 109.45 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd Cl1 2.3348(6) . . yes
Pd Cl2 2.3360(6) . . yes
Pd N1 2.0306(19) . . yes
Pd N2 2.0469(19) . . yes
N1 C1 1.472(3) . . yes
N1 C3 1.356(3) . . yes
N2 C2 1.468(3) . . yes
N2 C14 1.359(3) . . yes
N3 C3 1.359(3) . . yes
N3 C4 1.397(3) . . yes
N3 C8 1.477(3) . . yes
N4 C3 1.353(3) . . yes
N4 C5 1.386(3) . . yes
N4 C11 1.484(3) . . yes
N5 C14 1.364(3) . . yes
N5 C15 1.395(3) . . yes
N5 C19 1.479(3) . . yes
N6 C14 1.350(3) . . yes
N6 C16 1.396(3) . . yes
N6 C22 1.481(3) . . yes
C1 C2 1.518(3) . . no
C4 C5 1.347(3) . . no
C4 C6 1.498(4) . . no
C5 C7 1.494(4) . . no
C8 C9 1.526(4) . . no
C8 C10 1.512(4) . . no
C11 C12 1.512(4) . . no
C11 C13 1.520(4) . . no
C15 C16 1.359(3) . . no
C15 C17 1.496(4) . . no
C16 C18 1.495(4) . . no
C19 C20 1.514(4) . . no
C19 C21 1.524(4) . . no
C22 C23 1.515(4) . . no
C22 C24 1.524(4) . . no
C1 H11 0.9900 . . no
C1 H12 0.9897 . . no
C2 H21 0.9905 . . no
C2 H22 0.9897 . . no
C6 H61 0.9801 . . no
C6 H62 0.9805 . . no
C6 H63 0.9797 . . no
C7 H71 0.9793 . . no
C7 H72 0.9801 . . no
C7 H73 0.9798 . . no
C8 H81 0.9996 . . no
C9 H91 0.9806 . . no
C9 H92 0.9798 . . no
C9 H93 0.9800 . . no
C10 H101 0.9793 . . no
C10 H102 0.9799 . . no
C10 H103 0.9804 . . no
C11 H111 0.9994 . . no
C12 H121 0.9795 . . no
C12 H122 0.9806 . . no
C12 H123 0.9799 . . no
C13 H131 0.9801 . . no
C13 H132 0.9798 . . no
C13 H133 0.9806 . . no
C17 H171 0.9798 . . no
C17 H172 0.9807 . . no
C17 H173 0.9803 . . no
C18 H181 0.9801 . . no
C18 H182 0.9801 . . no
C18 H183 0.9796 . . no
C19 H191 1.0005 . . no
C20 H201 0.9805 . . no
C20 H202 0.9797 . . no
C20 H203 0.9805 . . no
C21 H211 0.9805 . . no
C21 H212 0.9797 . . no
C21 H213 0.9803 . . no
C22 H221 0.9997 . . no
C23 H231 0.9797 . . no
C23 H232 0.9806 . . no
C23 H233 0.9796 . . no
C24 H241 0.9800 . . no
C24 H242 0.9804 . . no
C24 H243 0.9797 . . no
