#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/44/7104430.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_7104430
loop_
_publ_author_name
'Yamaguchi, Mamoru'
'Arikawa, Yasuhiro'
'Nishimura, Yoshimasa'
'Umakoshi, Keisuke'
'Onishi, Masayoshi'
_publ_section_title
;
 Vinylidene rutheniums with an electrostructurally-flexible NO ligand
 and their ruthenacyclobutene formation.
;
_journal_issue                   20
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2911
_journal_page_last               2913
_journal_paper_doi               10.1039/b821561h
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C45 H38 Cl N O P2 Ru, C2 H4 Cl4 '
_chemical_formula_sum            'C47 H42 Cl5 N O P2 Ru'
_chemical_formula_weight         977.14
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      11
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.112(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.523(3)
_cell_length_b                   22.815(7)
_cell_length_c                   10.988(2)
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      3.1
_cell_volume                     2324.9(11)
_computing_cell_refinement       D*TREK
_computing_data_collection       D*TREK
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      298(1)
_diffrn_measured_fraction_theta_full 0.9679
_diffrn_measured_fraction_theta_max 0.9679
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19792
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_exptl_absorpt_coefficient_mu    0.728
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.16
_refine_diff_density_min         -1.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     266
_refine_ls_number_reflns         5301
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?²(Fo²) + (0.02000(Max(Fo²,0) + 2Fc²)/3)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1711
_refine_ls_wR_factor_ref         0.1910
_reflns_number_gt                2441
_reflns_number_total             5302
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b821561h.txt
_cod_data_source_block           0459
_cod_original_formula_sum        'C47 H42 Cl5 N O P2 Ru '
_cod_database_code               7104430
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,-z
-x,-y,-z
x,1/2-y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.87182(8) 0.2500 0.02940(7) 0.0467(2) Uani 1.00 d S . .
Cl(1) Cl 1.0349(3) 0.2500 0.2382(2) 0.0713(7) Uani 1.00 d S . .
Cl(2) Cl 1.1870(6) 0.1603(2) -0.3662(5) 0.247(2) Uiso 1.00 d . . .
Cl(3a) Cl 1.1366(9) 0.0743(4) -0.5220(8) 0.199(3) Uiso 0.50 d P . .
Cl(3b) Cl 1.2753(8) 0.0914(3) -0.5528(7) 0.162(2) Uiso 0.50 d P . .
P P 0.9030(2) 0.14641(6) 0.0210(1) 0.0457(4) Uani 1.00 d . . .
O O 0.5677(8) 0.2500 -0.0229(8) 0.095(3) Uani 1.00 d S . .
N N 0.6804(8) 0.2500 0.0353(7) 0.054(2) Uani 1.00 d S . .
C(1) C 0.8829(9) 0.2500 -0.1325(8) 0.050(2) Uani 1.00 d S . .
C(2) C 0.895(1) 0.2500 -0.2488(8) 0.060(2) Uani 1.00 d S . .
C(3) C 0.778(1) 0.2500 -0.3607(8) 0.058(2) Uani 1.00 d S . .
C(4) C 0.635(1) 0.2500 -0.3537(10) 0.079(3) Uani 1.00 d S . .
C(5) C 0.525(1) 0.2500 -0.463(1) 0.096(4) Uani 1.00 d S . .
C(6) C 0.553(1) 0.2500 -0.581(1) 0.097(3) Uani 1.00 d S . .
C(7) C 0.696(1) 0.2500 -0.5856(10) 0.087(3) Uani 1.00 d S . .
C(8) C 0.803(1) 0.2500 -0.4784(10) 0.082(3) Uani 1.00 d S . .
C(9) C 0.437(2) 0.2500 -0.698(1) 0.139(6) Uani 1.00 d S . .
C(10) C 0.8156(6) 0.1133(2) -0.1265(5) 0.049(1) Uani 1.00 d . . .
C(11) C 0.6685(7) 0.1181(3) -0.1654(7) 0.073(2) Uani 1.00 d . . .
C(12) C 0.5931(8) 0.0948(3) -0.2788(7) 0.077(2) Uani 1.00 d . . .
C(13) C 0.6659(10) 0.0677(3) -0.3535(7) 0.085(2) Uani 1.00 d . . .
C(14) C 0.8088(10) 0.0648(4) -0.3225(7) 0.091(2) Uani 1.00 d . . .
C(15) C 0.8888(8) 0.0861(3) -0.2053(6) 0.070(2) Uani 1.00 d . . .
C(16) C 1.0919(6) 0.1266(2) 0.0444(6) 0.054(2) Uani 1.00 d . . .
C(17) C 1.1777(7) 0.1583(3) -0.0182(8) 0.082(2) Uani 1.00 d . . .
C(18) C 1.3223(8) 0.1452(3) -0.0067(9) 0.095(3) Uani 1.00 d . . .
C(19) C 1.3821(8) 0.1003(4) 0.0716(8) 0.087(3) Uani 1.00 d . . .
C(20) C 1.2987(8) 0.0685(3) 0.1348(8) 0.094(3) Uani 1.00 d . . .
C(21) C 1.1566(7) 0.0820(3) 0.1218(7) 0.073(2) Uani 1.00 d . . .
C(22) C 0.8313(6) 0.1027(2) 0.1330(5) 0.051(2) Uani 1.00 d . . .
C(23) C 0.8030(7) 0.0438(3) 0.1143(6) 0.065(2) Uani 1.00 d . . .
C(24) C 0.7498(8) 0.0115(3) 0.1995(7) 0.077(2) Uani 1.00 d . . .
C(25) C 0.7198(9) 0.0378(3) 0.3018(7) 0.084(2) Uani 1.00 d . . .
C(26) C 0.7453(9) 0.0967(3) 0.3222(6) 0.085(2) Uani 1.00 d . . .
C(27) C 0.8026(8) 0.1283(3) 0.2373(6) 0.068(2) Uani 1.00 d . . .
C(28) C 1.164(2) 0.1508(3) -0.530(2) 0.266(8) Uiso 1.00 d . . .
H(1) H 0.9927 0.2500 -0.2621 0.0720 Uiso 1.00 calc S . .
H(2) H 0.6104 0.2500 -0.2727 0.0942 Uiso 1.00 calc S . .
H(3) H 0.4253 0.2500 -0.4560 0.1157 Uiso 1.00 calc S . .
H(4) H 0.7213 0.2500 -0.6661 0.1047 Uiso 1.00 calc S . .
H(5) H 0.9022 0.2500 -0.4867 0.0988 Uiso 1.00 calc S . .
H(6) H 0.4808 0.2500 -0.7696 0.1664 Uiso 1.00 calc S . .
H(7) H 0.3781 0.2153 -0.7000 0.1664 Uiso 1.00 calc . . .
H(8) H 0.6154 0.1382 -0.1124 0.0874 Uiso 1.00 calc . . .
H(9) H 0.4890 0.0983 -0.3034 0.0921 Uiso 1.00 calc . . .
H(10) H 0.6137 0.0500 -0.4309 0.1016 Uiso 1.00 calc . . .
H(11) H 0.8599 0.0477 -0.3809 0.1091 Uiso 1.00 calc . . .
H(12) H 0.9927 0.0816 -0.1817 0.0844 Uiso 1.00 calc . . .
H(13) H 1.1354 0.1905 -0.0716 0.0987 Uiso 1.00 calc . . .
H(14) H 1.3801 0.1673 -0.0528 0.1135 Uiso 1.00 calc . . .
H(15) H 1.4836 0.0909 0.0822 0.1039 Uiso 1.00 calc . . .
H(16) H 1.3409 0.0365 0.1888 0.1129 Uiso 1.00 calc . . .
H(17) H 1.0996 0.0597 0.1683 0.0876 Uiso 1.00 calc . . .
H(18) H 0.8209 0.0249 0.0403 0.0777 Uiso 1.00 calc . . .
H(19) H 0.7336 -0.0302 0.1866 0.0921 Uiso 1.00 calc . . .
H(20) H 0.6803 0.0149 0.3605 0.1010 Uiso 1.00 calc . . .
H(21) H 0.7235 0.1158 0.3946 0.1022 Uiso 1.00 calc . . .
H(22) H 0.8230 0.1697 0.2522 0.0817 Uiso 1.00 calc . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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
Cl(1) Ru P 88.78(4) . . . yes
Cl(1) Ru P 88.78(4) . . 4_555 yes
Cl(1) Ru N 112.6(3) . . . yes
Cl(1) Ru C(1) 138.7(3) . . . yes
P Ru P 164.04(8) . . 4_555 yes
P Ru N 97.75(4) . . . yes
P Ru C(1) 85.73(5) . . . yes
P Ru N 97.75(4) 4_555 . . yes
P Ru C(1) 85.73(5) 4_555 . . yes
N Ru C(1) 108.6(4) . . . yes
Cl(3b) Cl(3a) C(28) 65.3(8) . . . yes
Cl(3a) Cl(3b) C(28) 65.1(7) . . . yes
Ru P C(10) 114.2(2) . . . yes
Ru P C(16) 111.7(2) . . . yes
Ru P C(22) 116.5(2) . . . yes
C(10) P C(16) 105.3(3) . . . yes
C(10) P C(22) 102.1(3) . . . yes
C(16) P C(22) 106.0(3) . . . yes
Ru N O 144.3(8) . . . yes
Ru C(1) C(2) 178.3(8) . . . yes
C(1) C(2) C(3) 126.4(9) . . . yes
C(2) C(3) C(4) 122.6(9) . . . yes
C(2) C(3) C(8) 121.5(9) . . . yes
C(4) C(3) C(8) 115.9(10) . . . yes
C(3) C(4) C(5) 121.1(10) . . . yes
C(4) C(5) C(6) 122(1) . . . yes
C(5) C(6) C(7) 116(1) . . . yes
C(5) C(6) C(9) 123.1(10) . . . yes
C(7) C(6) C(9) 122(1) . . . yes
C(6) C(7) C(8) 122(1) . . . yes
C(3) C(8) C(7) 123.9(9) . . . yes
P C(10) C(11) 118.6(5) . . . yes
P C(10) C(15) 123.9(5) . . . yes
C(11) C(10) C(15) 117.4(6) . . . yes
C(10) C(11) C(12) 122.5(7) . . . yes
C(11) C(12) C(13) 119.0(7) . . . yes
C(12) C(13) C(14) 120.3(7) . . . yes
C(13) C(14) C(15) 121.9(7) . . . yes
C(10) C(15) C(14) 118.8(7) . . . yes
P C(16) C(17) 118.7(5) . . . yes
P C(16) C(21) 124.2(5) . . . yes
C(17) C(16) C(21) 117.0(6) . . . yes
C(16) C(17) C(18) 121.7(7) . . . yes
C(17) C(18) C(19) 118.6(7) . . . yes
C(18) C(19) C(20) 120.1(7) . . . yes
C(19) C(20) C(21) 120.4(7) . . . yes
C(16) C(21) C(20) 121.3(7) . . . yes
P C(22) C(23) 121.5(5) . . . yes
P C(22) C(27) 120.1(4) . . . yes
C(23) C(22) C(27) 118.3(5) . . . yes
C(22) C(23) C(24) 120.7(6) . . . yes
C(23) C(24) C(25) 120.4(6) . . . yes
C(24) C(25) C(26) 120.4(6) . . . yes
C(25) C(26) C(27) 118.9(7) . . . yes
C(22) C(27) C(26) 121.3(6) . . . yes
Cl(2) C(28) Cl(3a) 93.2(9) . . . yes
Cl(2) C(28) Cl(3b) 107.2(10) . . . yes
Cl(3a) C(28) Cl(3b) 49.7(4) . . . yes
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
Ru Cl(1) 2.461(3) . . yes
Ru P 2.387(1) . . yes
Ru P 2.387(1) . 4_555 yes
Ru N 1.839(8) . . yes
Ru C(1) 1.803(9) . . yes
Cl(2) C(28) 1.78(2) . . yes
Cl(3a) Cl(3b) 1.488(12) . . yes
Cl(3a) C(28) 1.770(12) . . yes
Cl(3b) C(28) 1.773(16) . . yes
P C(10) 1.806(6) . . yes
P C(16) 1.816(6) . . yes
P C(22) 1.827(6) . . yes
O N 1.111(10) . . yes
C(1) C(2) 1.32(1) . . yes
C(2) C(3) 1.46(1) . . yes
C(3) C(4) 1.381(14) . . yes
C(3) C(8) 1.37(1) . . yes
C(4) C(5) 1.41(2) . . yes
C(5) C(6) 1.39(2) . . yes
C(6) C(7) 1.36(2) . . yes
C(6) C(9) 1.493(17) . . yes
C(7) C(8) 1.37(2) . . yes
C(10) C(11) 1.370(9) . . yes
C(10) C(15) 1.378(8) . . yes
C(11) C(12) 1.394(9) . . yes
C(12) C(13) 1.35(1) . . yes
C(13) C(14) 1.33(1) . . yes
C(14) C(15) 1.425(10) . . yes
C(16) C(17) 1.387(9) . . yes
C(16) C(21) 1.373(9) . . yes
C(17) C(18) 1.382(10) . . yes
C(18) C(19) 1.375(12) . . yes
C(19) C(20) 1.375(11) . . yes
C(20) C(21) 1.363(10) . . yes
C(22) C(23) 1.375(8) . . yes
C(22) C(27) 1.374(8) . . yes
C(23) C(24) 1.385(9) . . yes
C(24) C(25) 1.356(10) . . yes
C(25) C(26) 1.37(1) . . yes
C(26) C(27) 1.385(10) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl(3a) C(25) 3.573(12) . 3_755 ?
Cl(3b) C(21) 3.50(1) . 1_554 ?
Cl(3b) C(20) 3.52(1) . 1_554 ?
O C(18) 3.376(9) . 1_455 ?
O C(18) 3.376(9) . 4_455 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru P C(10) C(11) -61.3(5) . . . . yes
Ru P C(10) C(15) 115.9(5) . . . . yes
Ru P C(16) C(17) -44.9(6) . . . . yes
Ru P C(16) C(21) 134.7(6) . . . . yes
Ru P C(22) C(23) 160.2(5) . . . . yes
Ru P C(22) C(27) -18.6(6) . . . . yes
Ru P C(16) C(17) 44.9(6) . 4_555 4_555 4_555 yes
Ru P C(16) C(21) -134.7(6) . 4_555 4_555 4_555 yes
Ru C(1) C(2) C(3) 180.0000(1) . . . . yes
Cl(1) Ru P C(10) -175.4(2) . . . . yes
Cl(1) Ru P C(16) -56.0(2) . . . . yes
Cl(1) Ru P C(22) 65.9(2) . . . . yes
Cl(1) Ru P C(10) 175.4(2) . . 4_555 4_555 yes
Cl(1) Ru P C(16) 56.0(2) . . 4_555 4_555 yes
Cl(1) Ru P C(22) -65.9(2) . . 4_555 4_555 yes
Cl(1) Ru N O 180.0000(1) . . . . yes
Cl(1) Ru C(1) C(2) 0.0 . . . . yes
Cl(2) C(28) Cl(3a) Cl(3b) -110.0(9) . . . . yes
Cl(2) C(28) Cl(3b) Cl(3a) 79.2(8) . . . . yes
P Ru P C(10) 94.1(4) . . 4_555 4_555 yes
P Ru P C(16) -25.2(4) . . 4_555 4_555 yes
P Ru P C(22) -147.2(3) . . 4_555 4_555 yes
P Ru N O -88.09(6) . . . . yes
P Ru C(1) C(2) -83.25(4) . . . . yes
P C(10) C(11) C(12) 178.9(6) . . . . yes
P C(10) C(15) C(14) -176.7(6) . . . . yes
P C(16) C(17) C(18) -179.2(7) . . . . yes
P C(16) C(21) C(20) 179.3(7) . . . . yes
P C(22) C(23) C(24) -179.9(6) . . . . yes
P C(22) C(27) C(26) 178.2(6) . . . . yes
O N Ru C(1) 0.0000(1) . . . . yes
N Ru P C(10) 71.9(3) . . . . yes
N Ru P C(16) -168.7(3) . . . . yes
N Ru P C(22) -46.8(3) . . . . yes
N Ru P C(10) -71.9(3) . . 4_555 4_555 yes
N Ru P C(16) 168.7(3) . . 4_555 4_555 yes
N Ru P C(22) 46.8(3) . . 4_555 4_555 yes
N Ru C(1) C(2) 180.0 . . . . yes
C(1) Ru P C(10) -36.3(3) . . . . yes
C(1) Ru P C(16) 83.0(3) . . . . yes
C(1) Ru P C(22) -155.0(3) . . . . yes
C(1) Ru P C(10) 36.3(3) . . 4_555 4_555 yes
C(1) Ru P C(16) -83.0(3) . . 4_555 4_555 yes
C(1) Ru P C(22) 155.0(3) . . 4_555 4_555 yes
C(1) C(2) C(3) C(4) 0.0000(2) . . . . yes
C(1) C(2) C(3) C(8) 180.0 . . . . yes
C(2) C(3) C(4) C(5) 180.0000(2) . . . . yes
C(2) C(3) C(8) C(7) 180.0000(2) . . . . yes
C(3) C(4) C(5) C(6) 0.0 . . . . yes
C(3) C(8) C(7) C(6) 0.0000(3) . . . . yes
C(4) C(3) C(8) C(7) 0.0000(1) . . . . yes
C(4) C(5) C(6) C(7) 0.0 . . . . yes
C(4) C(5) C(6) C(9) 180.0000(1) . . . . yes
C(5) C(4) C(3) C(8) 0.0000(2) . . . . yes
C(5) C(6) C(7) C(8) 0.0 . . . . yes
C(8) C(7) C(6) C(9) 180.0000(4) . . . . yes
C(10) P C(16) C(17) 79.5(6) . . . . yes
C(10) P C(16) C(21) -100.9(6) . . . . yes
C(10) P C(22) C(23) 35.1(6) . . . . yes
C(10) P C(22) C(27) -143.7(6) . . . . yes
C(10) C(11) C(12) C(13) 0(1) . . . . yes
C(10) C(15) C(14) C(13) -3(1) . . . . yes
C(11) C(10) P C(16) 175.9(5) . . . . yes
C(11) C(10) P C(22) 65.4(6) . . . . yes
C(11) C(10) C(15) C(14) 0.5(10) . . . . yes
C(11) C(12) C(13) C(14) -2.5(11) . . . . yes
C(12) C(11) C(10) C(15) 2.1(9) . . . . yes
C(12) C(13) C(14) C(15) 5.0(12) . . . . yes
C(15) C(10) P C(16) -7.0(6) . . . . yes
C(15) C(10) P C(22) -117.5(6) . . . . yes
C(16) P C(22) C(23) -74.9(6) . . . . yes
C(16) P C(22) C(27) 106.3(6) . . . . yes
C(16) C(17) C(18) C(19) -1(1) . . . . yes
C(16) C(21) C(20) C(19) 1(1) . . . . yes
C(17) C(16) P C(22) -172.8(6) . . . . yes
C(17) C(16) C(21) C(20) -1(1) . . . . yes
C(17) C(18) C(19) C(20) 1(1) . . . . yes
C(18) C(17) C(16) C(21) 1(1) . . . . yes
C(18) C(19) C(20) C(21) -1(1) . . . . yes
C(21) C(16) P C(22) 6.8(7) . . . . yes
C(22) C(23) C(24) C(25) 2.2(11) . . . . yes
C(22) C(27) C(26) C(25) 1(1) . . . . yes
C(23) C(22) C(27) C(26) 0(1) . . . . yes
C(23) C(24) C(25) C(26) -1.4(12) . . . . yes
C(24) C(23) C(22) C(27) -1(1) . . . . yes
C(24) C(25) C(26) C(27) 0(1) . . . . yes
C(24) C(25) C(26) C(27) 0(1) . . . . yes
