#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:14:52 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179237 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/57/4315761.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_4315761
loop_
_publ_author_name
'Anja Friedrich'
'Markus Drees'
'Martina Käss'
'Eberhardt Herdtweck'
'Sven Schneider'
_publ_contact_author_address
;
       Department Chemie,
       Lehrstuhl für Anorganische Chemie,
       Technische Universität München,
       Lichtenbergstrasse 4,
       D-85747 Garching bei München,
       Germany.
;
_publ_contact_author_email       eberhardt.herdtweck@ch.tum.de
_publ_contact_author_fax         '+49(0)89 289 13473'
_publ_contact_author_name
;
       Dr. Eberhardt Herdtweck
;
_publ_contact_author_phone       '+49(0)89 289 13143'
_publ_section_title
;
 Ruthenium Complexes with Cooperative PNP-Pincer Amine, Amido, Imine, and
 Enamido Ligands: Facile Ligand Backbone Functionalization Processes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5482
_journal_page_last               5494
_journal_paper_doi               10.1021/ic100358m
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C19 H46 Cl2 N P3 Ru'
_chemical_formula_sum            'C19 H46 Cl2 N P3 Ru'
_chemical_formula_weight         553.45
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                104.037(2)
_cell_angle_beta                 100.273(2)
_cell_angle_gamma                101.193(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9919(5)
_cell_length_b                   10.4067(5)
_cell_length_c                   13.1852(6)
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    153(1)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.19
_cell_volume                     1267.66(11)
_computing_cell_refinement       'SAINT (Bruker, 2008b)'
_computing_data_collection       'APEX II Control Software (Bruker, 2008a)'
_computing_data_reduction        'SAINT (Bruker, 2008b)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      153(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker APEX-II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode FR591'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            66371
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker, 2008b'
_exptl_crystal_colour            'light orange'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.250
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0490P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                4423
_reflns_number_total             4478
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100358m_si_001_4.cif
_cod_data_source_block           Compound_5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4315761
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -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
Ru1 Ru Uani 0.86202(2) 0.12069(2) 0.25420(1) 1.000 0.0163(1) . .
Cl1 Cl Uani 0.97442(7) 0.22126(7) 0.44438(5) 1.000 0.0260(2) . .
Cl2 Cl Uani 0.78555(7) 0.01547(7) 0.06083(5) 1.000 0.0236(2) . .
P1 P Uani 0.71550(7) -0.07397(7) 0.27956(6) 1.000 0.0210(2) . .
P2 P Uani 1.05503(7) 0.27242(7) 0.22693(5) 1.000 0.0201(2) . .
P3 P Uani 0.70503(7) 0.25088(7) 0.26014(6) 1.000 0.0242(2) . .
N1 N Uani 1.0099(2) -0.0090(2) 0.2547(2) 1.000 0.0233(7) . .
C2 C Uani 0.9429(4) -0.1565(3) 0.2268(3) 1.000 0.0370(10) . .
C3 C Uani 0.8378(3) -0.1832(3) 0.2910(3) 1.000 0.0359(10) . .
C4 C Uani 1.1195(3) 0.0221(3) 0.1995(3) 1.000 0.0371(10) . .
C5 C Uani 1.1897(3) 0.1724(3) 0.2396(3) 1.000 0.0340(10) . .
C6 C Uani 0.5652(3) -0.1755(3) 0.1631(2) 1.000 0.0270(8) . .
C7 C Uani 0.4262(3) -0.1429(4) 0.1772(3) 1.000 0.0431(11) . .
C8 C Uani 0.5482(4) -0.3300(3) 0.1243(3) 1.000 0.0405(10) . .
C9 C Uani 0.6358(4) -0.0812(3) 0.3987(3) 1.000 0.0377(10) . .
C10 C Uani 0.7313(4) 0.0061(4) 0.5044(3) 1.000 0.0486(11) . .
C11 C Uani 0.5882(5) -0.2281(4) 0.4049(3) 1.000 0.0543(14) . .
C12 C Uani 1.0541(3) 0.2905(3) 0.0907(2) 1.000 0.0313(9) . .
C13 C Uani 1.1940(4) 0.3672(4) 0.0763(3) 1.000 0.0391(10) . .
C14 C Uani 0.9319(4) 0.3432(4) 0.0452(3) 1.000 0.0418(11) . .
C15 C Uani 1.1415(3) 0.4419(3) 0.3298(2) 1.000 0.0279(8) . .
C16 C Uani 1.2990(4) 0.4620(4) 0.3763(3) 1.000 0.0492(11) . .
C17 C Uani 1.1193(4) 0.5685(3) 0.2964(3) 1.000 0.0403(11) . .
C18 C Uani 0.5688(3) 0.2199(4) 0.1385(3) 1.000 0.0428(11) . .
C19 C Uani 0.5975(3) 0.2402(4) 0.3586(3) 1.000 0.0363(10) . .
C20 C Uani 0.7674(4) 0.4361(3) 0.2972(4) 1.000 0.0525(13) . .
H1 H Uiso 1.05720 0.01380 0.32650 1.000 0.0280 calc R
H21 H Uiso 1.01570 -0.20660 0.24060 1.000 0.0440 calc R
H22 H Uiso 0.89600 -0.19080 0.14930 1.000 0.0440 calc R
H31 H Uiso 0.88630 -0.16390 0.36740 1.000 0.0430 calc R
H32 H Uiso 0.78530 -0.28050 0.26430 1.000 0.0430 calc R
H41 H Uiso 1.07870 -0.00410 0.12110 1.000 0.0440 calc R
H42 H Uiso 1.18970 -0.03100 0.21260 1.000 0.0440 calc R
H51 H Uiso 1.25830 0.19520 0.19700 1.000 0.0410 calc R
H52 H Uiso 1.24090 0.19640 0.31580 1.000 0.0410 calc R
H61 H Uiso 0.58550 -0.14160 0.10130 1.000 0.0320 calc R
H71 H Uiso 0.43880 -0.04350 0.19920 1.000 0.0650 calc R
H72 H Uiso 0.39500 -0.18090 0.23260 1.000 0.0650 calc R
H73 H Uiso 0.35550 -0.18330 0.10900 1.000 0.0650 calc R
H81 H Uiso 0.63520 -0.34820 0.10690 1.000 0.0610 calc R
H82 H Uiso 0.47070 -0.36990 0.06000 1.000 0.0610 calc R
H83 H Uiso 0.52760 -0.37080 0.18120 1.000 0.0610 calc R
H91 H Uiso 0.55020 -0.04510 0.38840 1.000 0.0450 calc R
H101 H Uiso 0.75390 0.10170 0.50350 1.000 0.0730 calc R
H102 H Uiso 0.81800 -0.02460 0.51610 1.000 0.0730 calc R
H103 H Uiso 0.68430 -0.00190 0.56260 1.000 0.0730 calc R
H111 H Uiso 0.51800 -0.28310 0.33900 1.000 0.0810 calc R
H112 H Uiso 0.54710 -0.22680 0.46720 1.000 0.0810 calc R
H113 H Uiso 0.66930 -0.26800 0.41250 1.000 0.0810 calc R
H121 H Uiso 1.03670 0.19510 0.04340 1.000 0.0380 calc R
H131 H Uiso 1.26580 0.31740 0.09040 1.000 0.0590 calc R
H132 H Uiso 1.22340 0.45930 0.12690 1.000 0.0590 calc R
H133 H Uiso 1.18200 0.37380 0.00250 1.000 0.0590 calc R
H141 H Uiso 0.84490 0.29300 0.05660 1.000 0.0620 calc R
H142 H Uiso 0.92360 0.32980 -0.03210 1.000 0.0620 calc R
H143 H Uiso 0.94850 0.44090 0.08160 1.000 0.0620 calc R
H151 H Uiso 1.09640 0.44180 0.39160 1.000 0.0330 calc R
H161 H Uiso 1.31190 0.39600 0.41670 1.000 0.0740 calc R
H162 H Uiso 1.33840 0.55510 0.42440 1.000 0.0740 calc R
H163 H Uiso 1.34710 0.44770 0.31740 1.000 0.0740 calc R
H171 H Uiso 1.02110 0.55190 0.25840 1.000 0.0600 calc R
H172 H Uiso 1.18070 0.58760 0.24880 1.000 0.0600 calc R
H173 H Uiso 1.14190 0.64700 0.36060 1.000 0.0600 calc R
H181 H Uiso 0.51340 0.12490 0.11710 1.000 0.0640 calc R
H182 H Uiso 0.61260 0.23650 0.08050 1.000 0.0640 calc R
H183 H Uiso 0.50740 0.28160 0.15260 1.000 0.0640 calc R
H191 H Uiso 0.53470 0.14840 0.33790 1.000 0.0550 calc R
H192 H Uiso 0.54160 0.30800 0.36040 1.000 0.0550 calc R
H193 H Uiso 0.65890 0.25840 0.43000 1.000 0.0550 calc R
H201 H Uiso 0.83640 0.46830 0.36660 1.000 0.0790 calc R
H202 H Uiso 0.68810 0.47770 0.30300 1.000 0.0790 calc R
H203 H Uiso 0.81150 0.46220 0.24200 1.000 0.0790 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
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 Ru1 Cl2 171.04(3) . . . yes
Cl1 Ru1 P1 94.46(3) . . . yes
Cl1 Ru1 P2 84.84(2) . . . yes
Cl1 Ru1 P3 92.94(3) . . . yes
Cl1 Ru1 N1 85.53(7) . . . yes
Cl2 Ru1 P1 89.13(3) . . . yes
Cl2 Ru1 P2 89.34(2) . . . yes
Cl2 Ru1 P3 94.81(3) . . . yes
Cl2 Ru1 N1 86.92(7) . . . yes
P1 Ru1 P2 163.04(3) . . . yes
P1 Ru1 P3 96.49(3) . . . yes
P1 Ru1 N1 81.23(6) . . . yes
P2 Ru1 P3 100.47(3) . . . yes
P2 Ru1 N1 81.83(6) . . . yes
P3 Ru1 N1 177.13(6) . . . yes
Ru1 P1 C3 101.24(11) . . . yes
Ru1 P1 C6 115.91(10) . . . yes
Ru1 P1 C9 127.33(11) . . . yes
C3 P1 C6 106.17(15) . . . yes
C3 P1 C9 101.52(16) . . . yes
C6 P1 C9 102.13(15) . . . yes
Ru1 P2 C5 99.63(10) . . . yes
Ru1 P2 C12 119.62(10) . . . yes
Ru1 P2 C15 120.35(9) . . . yes
C5 P2 C12 99.85(15) . . . yes
C5 P2 C15 103.44(15) . . . yes
C12 P2 C15 109.43(13) . . . yes
Ru1 P3 C18 117.97(12) . . . yes
Ru1 P3 C19 116.26(13) . . . yes
Ru1 P3 C20 119.48(14) . . . yes
C18 P3 C19 100.56(16) . . . yes
C18 P3 C20 100.8(2) . . . yes
C19 P3 C20 98.2(2) . . . yes
Ru1 N1 C2 114.2(2) . . . yes
Ru1 N1 C4 114.70(18) . . . yes
C2 N1 C4 113.5(3) . . . yes
C4 N1 H1 104.00 . . . no
Ru1 N1 H1 104.00 . . . no
C2 N1 H1 104.00 . . . no
N1 C2 C3 111.1(3) . . . yes
P1 C3 C2 109.7(2) . . . yes
N1 C4 C5 109.8(3) . . . yes
P2 C5 C4 109.6(2) . . . yes
P1 C6 C8 117.5(2) . . . yes
P1 C6 C7 112.7(2) . . . yes
C7 C6 C8 111.0(3) . . . no
P1 C9 C10 113.3(3) . . . yes
P1 C9 C11 112.4(3) . . . yes
C10 C9 C11 109.2(3) . . . no
C13 C12 C14 111.7(3) . . . no
P2 C12 C13 115.7(2) . . . yes
P2 C12 C14 113.3(2) . . . yes
P2 C15 C16 114.1(2) . . . yes
P2 C15 C17 116.2(2) . . . yes
C16 C15 C17 108.9(3) . . . no
N1 C2 H21 109.00 . . . no
N1 C2 H22 109.00 . . . no
C3 C2 H21 109.00 . . . no
C3 C2 H22 109.00 . . . no
H21 C2 H22 108.00 . . . no
P1 C3 H31 110.00 . . . no
P1 C3 H32 110.00 . . . no
C2 C3 H31 110.00 . . . no
C2 C3 H32 110.00 . . . no
H31 C3 H32 108.00 . . . no
N1 C4 H41 110.00 . . . no
N1 C4 H42 110.00 . . . no
C5 C4 H41 110.00 . . . no
C5 C4 H42 110.00 . . . no
H41 C4 H42 108.00 . . . no
P2 C5 H51 110.00 . . . no
P2 C5 H52 110.00 . . . no
C4 C5 H51 110.00 . . . no
C4 C5 H52 110.00 . . . no
H51 C5 H52 108.00 . . . no
P1 C6 H61 105.00 . . . no
C7 C6 H61 105.00 . . . no
C8 C6 H61 105.00 . . . no
C6 C7 H71 109.00 . . . no
C6 C7 H72 109.00 . . . no
C6 C7 H73 109.00 . . . no
H71 C7 H72 109.00 . . . no
H71 C7 H73 110.00 . . . no
H72 C7 H73 109.00 . . . no
C6 C8 H81 109.00 . . . no
C6 C8 H82 109.00 . . . no
C6 C8 H83 109.00 . . . no
H81 C8 H82 110.00 . . . no
H81 C8 H83 110.00 . . . no
H82 C8 H83 109.00 . . . no
P1 C9 H91 107.00 . . . no
C10 C9 H91 107.00 . . . no
C11 C9 H91 107.00 . . . no
C9 C10 H101 109.00 . . . no
C9 C10 H102 109.00 . . . no
C9 C10 H103 109.00 . . . no
H101 C10 H102 109.00 . . . no
H101 C10 H103 110.00 . . . no
H102 C10 H103 109.00 . . . no
C9 C11 H111 109.00 . . . no
C9 C11 H112 109.00 . . . no
C9 C11 H113 109.00 . . . no
H111 C11 H112 110.00 . . . no
H111 C11 H113 109.00 . . . no
H112 C11 H113 109.00 . . . no
P2 C12 H121 105.00 . . . no
C13 C12 H121 105.00 . . . no
C14 C12 H121 105.00 . . . no
C12 C13 H131 109.00 . . . no
C12 C13 H132 109.00 . . . no
C12 C13 H133 109.00 . . . no
H131 C13 H132 109.00 . . . no
H131 C13 H133 110.00 . . . no
H132 C13 H133 109.00 . . . no
C12 C14 H141 110.00 . . . no
C12 C14 H142 109.00 . . . no
C12 C14 H143 109.00 . . . no
H141 C14 H142 109.00 . . . no
H141 C14 H143 110.00 . . . no
H142 C14 H143 109.00 . . . no
P2 C15 H151 106.00 . . . no
C16 C15 H151 106.00 . . . no
C17 C15 H151 106.00 . . . no
C15 C16 H161 109.00 . . . no
C15 C16 H162 109.00 . . . no
C15 C16 H163 109.00 . . . no
H161 C16 H162 109.00 . . . no
H161 C16 H163 109.00 . . . no
H162 C16 H163 110.00 . . . no
C15 C17 H171 109.00 . . . no
C15 C17 H172 109.00 . . . no
C15 C17 H173 109.00 . . . no
H171 C17 H172 109.00 . . . no
H171 C17 H173 110.00 . . . no
H172 C17 H173 109.00 . . . no
P3 C18 H181 109.00 . . . no
P3 C18 H182 109.00 . . . no
P3 C18 H183 109.00 . . . no
H181 C18 H182 109.00 . . . no
H181 C18 H183 110.00 . . . no
H182 C18 H183 110.00 . . . no
P3 C19 H191 109.00 . . . no
P3 C19 H192 109.00 . . . no
P3 C19 H193 109.00 . . . no
H191 C19 H192 109.00 . . . no
H191 C19 H193 109.00 . . . no
H192 C19 H193 110.00 . . . no
P3 C20 H201 109.00 . . . no
P3 C20 H202 110.00 . . . no
P3 C20 H203 109.00 . . . no
H201 C20 H202 109.00 . . . no
H201 C20 H203 109.00 . . . no
H202 C20 H203 109.00 . . . 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
Ru1 Cl1 2.4312(7) . . yes
Ru1 Cl2 2.4309(6) . . yes
Ru1 P1 2.3897(8) . . yes
Ru1 P2 2.3838(8) . . yes
Ru1 P3 2.2627(8) . . yes
Ru1 N1 2.186(2) . . yes
P1 C3 1.834(3) . . yes
P1 C6 1.872(3) . . yes
P1 C9 1.894(4) . . yes
P2 C5 1.863(3) . . yes
P2 C12 1.850(3) . . yes
P2 C15 1.878(3) . . yes
P3 C18 1.825(4) . . yes
P3 C19 1.837(4) . . yes
P3 C20 1.820(4) . . yes
N1 C2 1.476(4) . . yes
N1 C4 1.447(4) . . yes
N1 H1 0.9300 . . no
C2 C3 1.488(5) . . no
C4 C5 1.503(5) . . no
C6 C7 1.524(4) . . no
C6 C8 1.530(5) . . no
C9 C11 1.537(5) . . no
C9 C10 1.501(5) . . no
C12 C13 1.537(5) . . no
C12 C14 1.520(5) . . no
C15 C16 1.537(5) . . no
C15 C17 1.529(5) . . no
C2 H21 0.9900 . . no
C2 H22 0.9900 . . no
C3 H31 0.9900 . . no
C3 H32 0.9900 . . no
C4 H41 0.9900 . . no
C4 H42 0.9900 . . no
C5 H51 0.9900 . . no
C5 H52 0.9900 . . no
C6 H61 1.0000 . . no
C7 H71 0.9800 . . no
C7 H72 0.9800 . . no
C7 H73 0.9800 . . no
C8 H81 0.9800 . . no
C8 H82 0.9800 . . no
C8 H83 0.9800 . . no
C9 H91 1.0000 . . no
C10 H101 0.9800 . . no
C10 H102 0.9800 . . no
C10 H103 0.9800 . . no
C11 H111 0.9800 . . no
C11 H112 0.9800 . . no
C11 H113 0.9800 . . no
C12 H121 1.0000 . . no
C13 H131 0.9800 . . no
C13 H132 0.9800 . . no
C13 H133 0.9800 . . no
C14 H141 0.9800 . . no
C14 H142 0.9800 . . no
C14 H143 0.9800 . . no
C15 H151 1.0000 . . no
C16 H161 0.9800 . . no
C16 H162 0.9800 . . no
C16 H163 0.9800 . . no
C17 H171 0.9800 . . no
C17 H172 0.9800 . . no
C17 H173 0.9800 . . no
C18 H181 0.9800 . . no
C18 H182 0.9800 . . no
C18 H183 0.9800 . . no
C19 H191 0.9800 . . no
C19 H192 0.9800 . . no
C19 H193 0.9800 . . no
C20 H201 0.9800 . . no
C20 H202 0.9800 . . no
C20 H203 0.9800 . . no
