#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/83/4078368.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_4078368
loop_
_publ_author_name
'Bennett, Martin A.'
'Neumann, Horst'
'Willis, Anthony C.'
'Ballantini, Valter'
'Pertici, Paolo'
'Mann, Brian E.'
_publ_contact_author
;
    ENTER NAME
 ENTER ADDRESS
;
_publ_section_title
;
 Synthesis, Structure, and Fluxional Behavior of
 Bis(cyclooctatetraene)ruthenium(0) and Its Derivatives
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              2868
_journal_paper_doi               10.1021/om970065j
_journal_volume                  16
_journal_year                    1997
_chemical_formula_moiety         'C16 H16 Ru '
_chemical_formula_sum            'C16 H16 Ru'
_chemical_formula_weight         309.37
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             1996-11-19
_audit_creation_method           'by teXsan v1.7'
_audit_update_record
;
?
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.067(2)
_cell_length_b                   12.359(2)
_cell_length_c                   16.760(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      22.4
_cell_measurement_theta_min      18.2
_cell_volume                     2499.5(7)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_publication_material  'teXsan (MSC, 1995)'
_computing_structure_refinement  'teXsan (MSC, 1995)'
_computing_structure_solution
;
'DIRDIF92 PATTY (Beurskens, 1992)
;
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC6S'
_diffrn_measurement_method       ω-2θ
_diffrn_orient_matrix_UB_11      0.08123
_diffrn_orient_matrix_UB_12      -0.01042
_diffrn_orient_matrix_UB_13      0.00895
_diffrn_orient_matrix_UB_21      0.01539
_diffrn_orient_matrix_UB_22      0.06964
_diffrn_orient_matrix_UB_23      -0.02828
_diffrn_orient_matrix_UB_31      -0.00564
_diffrn_orient_matrix_UB_32      0.03984
_diffrn_orient_matrix_UB_33      0.05177
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00000
_diffrn_reflns_av_sigmaI/netI    0.110
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3266
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        -0.42
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.203
_exptl_absorpt_correction_T_max  0.903
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_density_meas      ?
_exptl_crystal_description       lens-shape
_exptl_crystal_F_000             1248.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.928
_refine_ls_goodness_of_fit_obs   2.481
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1408
_refine_ls_R_factor_obs          0.0506
_refine_ls_shift/esd_max         0.0090
_refine_ls_shift/esd_mean        0.0040
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00010|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0724
_refine_ls_wR_factor_obs         0.0641
_reflns_number_observed          1442
_reflns_number_total             3266
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            om970065j.cif
_cod_data_source_block           Horst's_Ru_(C8H2)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00010|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2499.6(6)
_cod_original_sg_symbol_H-M      'P b c a    '
_cod_original_formula_sum        'C16 H16 Ru '
_cod_database_code               4078368
loop_
_symmetry_equiv_pos_as_xyz
'   +x,   +y,   +z'
'1/2+x,1/2-y,   -z'
'   -x,1/2+y,1/2-z'
'1/2-x,   -y,1/2+z'
'   -x,   -y,   -z'
'1/2-x,1/2+y,   +z'
'   +x,1/2-y,1/2+z'
'1/2+x,   +y,1/2-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_occupancy
_atom_site_thermal_displace_type
_atom_site_calc_flag
Ru(1) 0.22544(7) 0.12760(8) 0.10913(5) 0.0388(2) 1.000 Uani d
C(1) 0.351(1) 0.008(1) 0.0877(8) 0.074(5) 1.000 Uani d
C(2) 0.4008(9) 0.100(1) 0.1160(9) 0.064(5) 1.000 Uani d
C(3) 0.392(1) 0.209(1) 0.0887(7) 0.060(4) 1.000 Uani d
C(4) 0.311(1) 0.250(1) 0.0313(7) 0.061(4) 1.000 Uani d
C(5) 0.222(1) 0.203(1) -0.0076(6) 0.056(4) 1.000 Uani d
C(6) 0.203(1) 0.097(1) -0.0194(7) 0.063(5) 1.000 Uani d
C(7) 0.286(1) 0.018(1) -0.0472(7) 0.075(5) 1.000 Uani d
C(8) 0.361(1) -0.027(1) 0.006(1) 0.084(6) 1.000 Uani d
C(9) 0.0335(9) 0.146(1) 0.1212(7) 0.057(4) 1.000 Uani d
C(10) 0.086(1) 0.052(1) 0.1601(8) 0.065(5) 1.000 Uani d
C(11) 0.170(1) 0.053(1) 0.2147(8) 0.071(5) 1.000 Uani d
C(12) 0.219(1) 0.146(1) 0.2526(7) 0.085(5) 1.000 Uani d
C(13) 0.185(1) 0.245(1) 0.2819(6) 0.056(4) 1.000 Uani d
C(14) 0.095(1) 0.300(1) 0.2707(7) 0.071(5) 1.000 Uani d
C(15) 0.013(1) 0.298(1) 0.2137(8) 0.069(5) 1.000 Uani d
C(16) -0.0040(9) 0.245(1) 0.1492(7) 0.062(4) 1.000 Uani d
H(1) 0.3591 -0.0508 0.1237 0.093 1.000 Uiso c
H(2) 0.4430 0.0958 0.1638 0.078 1.000 Uiso c
H(3) 0.4322 0.2619 0.1173 0.073 1.000 Uiso c
H(4) 0.3100 0.3271 0.0299 0.070 1.000 Uiso c
H(5) 0.1684 0.2531 -0.0258 0.068 1.000 Uiso c
H(6) 0.1310 0.0828 -0.0407 0.072 1.000 Uiso c
H(7) 0.2804 -0.0109 -0.0997 0.100 1.000 Uiso c
H(8) 0.4040 -0.0886 -0.0066 0.101 1.000 Uiso c
H(9) 0.0007 0.1279 0.0716 0.062 1.000 Uiso c
H(10) 0.0659 -0.0174 0.1407 0.076 1.000 Uiso c
H(11) 0.2001 -0.0158 0.2274 0.086 1.000 Uiso c
H(12) 0.2902 0.1296 0.2728 0.116 1.000 Uiso c
H(13) 0.2402 0.2808 0.3120 0.065 1.000 Uiso c
H(14) 0.0902 0.3606 0.3058 0.083 1.000 Uiso c
H(15) -0.0476 0.3437 0.2264 0.078 1.000 Uiso c
H(16) -0.0517 0.2800 0.1122 0.082 1.000 Uiso c
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0 128 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 128 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Ru 0 8 -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
4 4 0
4 -4 0
0 0 8
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
C(1) Ru(1) C(2) 37.3(5) yes
C(1) Ru(1) C(3) 69.9(6) yes
C(1) Ru(1) C(4) 92.5(5) yes
C(1) Ru(1) C(5) 99.0(5) yes
C(1) Ru(1) C(6) 78.7(5) yes
C(1) Ru(1) C(9) 141.4(5) yes
C(1) Ru(1) C(10) 109.0(6) yes
C(1) Ru(1) C(11) 93.7(5) yes
C(1) Ru(1) C(12) 104.9(5) yes
C(2) Ru(1) C(3) 37.5(4) yes
C(2) Ru(1) C(4) 71.6(5) yes
C(2) Ru(1) C(5) 97.7(5) yes
C(2) Ru(1) C(6) 98.5(6) yes
C(2) Ru(1) C(9) 171.3(5) yes
C(2) Ru(1) C(10) 134.1(6) yes
C(2) Ru(1) C(11) 101.5(6) yes
C(2) Ru(1) C(12) 89.7(5) yes
C(3) Ru(1) C(4) 37.7(4) yes
C(3) Ru(1) C(5) 72.0(5) yes
C(3) Ru(1) C(6) 92.3(5) yes
C(3) Ru(1) C(9) 147.7(5) yes
C(3) Ru(1) C(10) 164.6(5) yes
C(3) Ru(1) C(11) 127.0(6) yes
C(3) Ru(1) C(12) 97.9(5) yes
C(4) Ru(1) C(5) 36.5(4) yes
C(4) Ru(1) C(6) 66.9(5) yes
C(4) Ru(1) C(9) 116.0(5) yes
C(4) Ru(1) C(10) 154.2(6) yes
C(4) Ru(1) C(11) 158.2(6) yes
C(4) Ru(1) C(12) 121.8(5) yes
C(5) Ru(1) C(6) 35.9(4) yes
C(5) Ru(1) C(9) 91.0(5) yes
C(5) Ru(1) C(10) 122.8(6) yes
C(5) Ru(1) C(11) 160.3(6) yes
C(5) Ru(1) C(12) 149.0(6) yes
C(6) Ru(1) C(9) 88.7(5) yes
C(6) Ru(1) C(10) 102.7(5) yes
C(6) Ru(1) C(11) 134.9(6) yes
C(6) Ru(1) C(12) 169.8(5) yes
C(9) Ru(1) C(10) 38.4(5) yes
C(9) Ru(1) C(11) 69.8(5) yes
C(9) Ru(1) C(12) 82.6(4) yes
C(10) Ru(1) C(11) 37.8(5) yes
C(10) Ru(1) C(12) 67.2(5) yes
C(11) Ru(1) C(12) 36.4(5) yes
Ru(1) C(1) C(2) 71.5(7) yes
Ru(1) C(1) C(8) 115(1) yes
Ru(1) C(1) H(1) 119.8 no
C(2) C(1) C(8) 123(1) yes
C(2) C(1) H(1) 111.5 no
C(8) C(1) H(1) 111.3 no
Ru(1) C(2) C(1) 71.2(7) yes
Ru(1) C(2) C(3) 75.9(7) yes
Ru(1) C(2) H(2) 125.6 no
C(1) C(2) C(3) 129(1) yes
C(1) C(2) H(2) 118.7 no
C(3) C(2) H(2) 111.5 no
Ru(1) C(3) C(2) 66.7(7) yes
Ru(1) C(3) C(4) 70.5(7) yes
Ru(1) C(3) H(3) 133.5 no
C(2) C(3) C(4) 127(1) yes
C(2) C(3) H(3) 116.8 no
C(4) C(3) H(3) 115.7 no
Ru(1) C(4) C(3) 71.7(7) yes
Ru(1) C(4) C(5) 68.4(6) yes
Ru(1) C(4) H(4) 133.0 no
C(3) C(4) C(5) 133(1) yes
C(3) C(4) H(4) 112.1 no
C(5) C(4) H(4) 113.6 no
Ru(1) C(5) C(4) 75.1(7) yes
Ru(1) C(5) C(6) 73.7(7) yes
Ru(1) C(5) H(5) 125.7 no
C(4) C(5) C(6) 128(2) yes
C(4) C(5) H(5) 113.7 no
C(6) C(5) H(5) 118.1 no
Ru(1) C(6) C(5) 70.5(7) yes
Ru(1) C(6) C(7) 109.8(9) yes
Ru(1) C(6) H(6) 120.8 no
C(5) C(6) C(7) 125(1) yes
C(5) C(6) H(6) 112.9 no
C(7) C(6) H(6) 112.3 no
C(6) C(7) C(8) 120(1) yes
C(6) C(7) H(7) 119.7 no
C(8) C(7) H(7) 119.5 no
C(1) C(8) C(7) 116(1) yes
C(1) C(8) H(8) 120.4 no
C(7) C(8) H(8) 121.9 no
Ru(1) C(9) C(10) 62.3(6) yes
Ru(1) C(9) C(16) 116.3(8) yes
Ru(1) C(9) H(9) 108.3 no
C(10) C(9) C(16) 133(1) yes
C(10) C(9) H(9) 112.1 no
C(16) C(9) H(9) 111.8 no
Ru(1) C(10) C(9) 79.3(7) yes
Ru(1) C(10) C(11) 71.1(7) yes
Ru(1) C(10) H(10) 117.8 no
C(9) C(10) C(11) 127(1) yes
C(9) C(10) H(10) 117.0 no
C(11) C(10) H(10) 115.2 no
Ru(1) C(11) C(10) 71.1(7) yes
Ru(1) C(11) C(12) 83.7(8) yes
Ru(1) C(11) H(11) 117.2 no
C(10) C(11) C(12) 127(1) yes
C(10) C(11) H(11) 115.3 no
C(12) C(11) H(11) 117.5 no
Ru(1) C(12) C(11) 60.0(6) yes
Ru(1) C(12) C(13) 116.9(9) yes
Ru(1) C(12) H(12) 107.7 no
C(11) C(12) C(13) 138(1) yes
C(11) C(12) H(12) 110.7 no
C(13) C(12) H(12) 109.7 no
C(12) C(13) C(14) 132(1) yes
C(12) C(13) H(13) 113.4 no
C(14) C(13) H(13) 114.4 no
C(13) C(14) C(15) 134(1) yes
C(13) C(14) H(14) 112.1 no
C(15) C(14) H(14) 113.8 no
C(14) C(15) C(16) 136(1) yes
C(14) C(15) H(15) 112.7 no
C(16) C(15) H(15) 111.6 no
C(9) C(16) C(15) 133(1) yes
C(9) C(16) H(16) 112.2 no
C(15) C(16) H(16) 114.6 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) C(1) 2.14(1) yes
Ru(1) C(2) 2.15(1) yes
Ru(1) C(3) 2.27(1) yes
Ru(1) C(4) 2.25(1) yes
Ru(1) C(5) 2.17(1) yes
Ru(1) C(6) 2.21(1) yes
Ru(1) C(9) 2.34(1) yes
Ru(1) C(10) 2.11(1) yes
Ru(1) C(11) 2.10(1) yes
Ru(1) C(12) 2.42(1) yes
C(1) C(2) 1.37(2) yes
C(1) C(8) 1.43(2) yes
C(1) H(1) 0.95 no
C(2) C(3) 1.42(2) yes
C(2) H(2) 0.95 no
C(3) C(4) 1.46(2) yes
C(3) H(3) 0.95 no
C(4) C(5) 1.39(2) yes
C(4) H(4) 0.95 no
C(5) C(6) 1.35(2) yes
C(5) H(5) 0.95 no
C(6) C(7) 1.47(2) yes
C(6) H(6) 0.95 no
C(7) C(8) 1.39(2) yes
C(7) H(7) 0.95 no
C(8) H(8) 0.95 no
C(9) C(10) 1.48(2) yes
C(9) C(16) 1.38(2) yes
C(9) H(9) 0.95 no
C(10) C(11) 1.37(2) yes
C(10) H(10) 0.95 no
C(11) C(12) 1.44(2) yes
C(11) H(11) 0.95 no
C(12) C(13) 1.37(2) yes
C(12) H(12) 0.95 no
C(13) C(14) 1.30(2) yes
C(13) H(13) 0.95 no
C(14) C(15) 1.37(2) yes
C(14) H(14) 0.95 no
C(15) C(16) 1.28(2) yes
C(15) H(15) 0.95 no
C(16) H(16) 0.95 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
C(3) C(14) 3.59(2) 8 no
C(4) C(8) 3.47(2) 6 no
C(5) C(8) 3.50(2) 6 no
C(8) C(8) 3.43(3) 5_655 no
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_publ_flag
Ru(1) C(1) C(2) C(3) -52(1) no
Ru(1) C(1) C(8) C(7) -2(2) no
Ru(1) C(2) C(1) C(8) 109(1) no
Ru(1) C(2) C(3) C(4) -40(1) no
Ru(1) C(3) C(2) C(1) 50(1) no
Ru(1) C(3) C(4) C(5) -34(1) no
Ru(1) C(4) C(3) C(2) 38(1) no
Ru(1) C(4) C(5) C(6) -55(1) no
Ru(1) C(5) C(4) C(3) 35(1) no
Ru(1) C(5) C(6) C(7) -101(1) no
Ru(1) C(6) C(5) C(4) 55(1) no
Ru(1) C(6) C(7) C(8) 2(2) no
Ru(1) C(9) C(10) C(11) 56(1) no
Ru(1) C(9) C(16) C(15) -59(2) no
Ru(1) C(10) C(9) C(16) -101(1) no
Ru(1) C(10) C(11) C(12) 66(1) no
Ru(1) C(11) C(10) C(9) -59(1) no
Ru(1) C(11) C(12) C(13) 98(2) no
Ru(1) C(12) C(11) C(10) -60(1) no
Ru(1) C(12) C(13) C(14) 57(2) no
C(1) Ru(1) C(2) C(3) 141(1) no
C(1) Ru(1) C(3) C(2) -23.9(8) no
C(1) Ru(1) C(3) C(4) 123.2(8) no
C(1) Ru(1) C(4) C(3) -51.8(8) no
C(1) Ru(1) C(4) C(5) 101.8(9) no
C(1) Ru(1) C(5) C(4) -81.9(9) no
C(1) Ru(1) C(5) C(6) 56(1) no
C(1) Ru(1) C(6) C(5) -123(1) no
C(1) Ru(1) C(6) C(7) -2.1(9) no
C(1) Ru(1) C(9) C(10) 42(1) no
C(1) Ru(1) C(9) C(16) 169.6(9) no
C(1) Ru(1) C(10) C(9) -153.6(7) no
C(1) Ru(1) C(10) C(11) 70(1) no
C(1) Ru(1) C(11) C(10) -117(1) no
C(1) Ru(1) C(11) C(12) 110.3(9) no
C(1) Ru(1) C(12) C(11) -76(1) no
C(1) Ru(1) C(12) C(13) 152(1) no
C(1) C(2) Ru(1) C(3) -141(1) no
C(1) C(2) Ru(1) C(4) -121(1) no
C(1) C(2) Ru(1) C(5) -94.8(9) no
C(1) C(2) Ru(1) C(6) -58.5(9) no
C(1) C(2) Ru(1) C(9) 88(3) no
C(1) C(2) Ru(1) C(10) 59(1) no
C(1) C(2) Ru(1) C(11) 81(1) no
C(1) C(2) Ru(1) C(12) 115(1) no
C(1) C(2) C(3) C(4) 11(2) no
C(1) C(8) C(7) C(6) 0(2) no
C(2) Ru(1) C(1) C(8) -118(2) no
C(2) Ru(1) C(3) C(4) 147(1) no
C(2) Ru(1) C(4) C(3) -20.3(7) no
C(2) Ru(1) C(4) C(5) 133.3(9) no
C(2) Ru(1) C(5) C(4) -44.2(8) no
C(2) Ru(1) C(5) C(6) 94(1) no
C(2) Ru(1) C(6) C(5) -91(1) no
C(2) Ru(1) C(6) C(7) 30(1) no
C(2) Ru(1) C(9) C(10) -34(3) no
C(2) Ru(1) C(9) C(16) 93(3) no
C(2) Ru(1) C(10) C(9) 173.2(7) no
C(2) Ru(1) C(10) C(11) 37(1) no
C(2) Ru(1) C(11) C(10) -153.6(9) no
C(2) Ru(1) C(11) C(12) 73(1) no
C(2) Ru(1) C(12) C(11) -110(1) no
C(2) Ru(1) C(12) C(13) 118(1) no
C(2) C(1) Ru(1) C(3) 24.0(9) no
C(2) C(1) Ru(1) C(4) 54.8(9) no
C(2) C(1) Ru(1) C(5) 90.9(9) no
C(2) C(1) Ru(1) C(6) 121(1) no
C(2) C(1) Ru(1) C(9) -165.9(8) no
C(2) C(1) Ru(1) C(10) -139.6(9) no
C(2) C(1) Ru(1) C(11) -104(1) no
C(2) C(1) Ru(1) C(12) -69(1) no
C(2) C(1) C(8) C(7) -86(2) no
C(2) C(3) Ru(1) C(4) -147(1) no
C(2) C(3) Ru(1) C(5) -131.1(9) no
C(2) C(3) Ru(1) C(6) -101.0(8) no
C(2) C(3) Ru(1) C(9) 167.7(8) no
C(2) C(3) Ru(1) C(10) 65(2) no
C(2) C(3) Ru(1) C(11) 55(1) no
C(2) C(3) Ru(1) C(12) 79.1(9) no
C(2) C(3) C(4) C(5) 4(2) no
C(3) Ru(1) C(1) C(8) -94(1) no
C(3) Ru(1) C(4) C(5) 154(1) no
C(3) Ru(1) C(5) C(4) -16.6(7) no
C(3) Ru(1) C(5) C(6) 121(1) no
C(3) Ru(1) C(6) C(5) -54(1) no
C(3) Ru(1) C(6) C(7) 66.9(9) no
C(3) Ru(1) C(9) C(10) -155.3(8) no
C(3) Ru(1) C(9) C(16) -28(1) no
C(3) Ru(1) C(10) C(9) 123(2) no
C(3) Ru(1) C(10) C(11) -13(2) no
C(3) Ru(1) C(11) C(10) 175.7(8) no
C(3) Ru(1) C(11) C(12) 43(1) no
C(3) Ru(1) C(12) C(11) -146.8(9) no
C(3) Ru(1) C(12) C(13) 81(1) no
C(3) C(2) Ru(1) C(4) 20.5(7) no
C(3) C(2) Ru(1) C(5) 46.3(8) no
C(3) C(2) Ru(1) C(6) 82.6(8) no
C(3) C(2) Ru(1) C(9) -131(3) no
C(3) C(2) Ru(1) C(10) -160.4(7) no
C(3) C(2) Ru(1) C(11) -138.1(8) no
C(3) C(2) Ru(1) C(12) -103.4(8) no
C(3) C(2) C(1) C(8) 57(2) no
C(3) C(4) Ru(1) C(5) -154(1) no
C(3) C(4) Ru(1) C(6) -128.5(8) no
C(3) C(4) Ru(1) C(9) 155.1(7) no
C(3) C(4) Ru(1) C(10) 161.0(9) no
C(3) C(4) Ru(1) C(11) 54(2) no
C(3) C(4) Ru(1) C(12) 57.4(9) no
C(3) C(4) C(5) C(6) -20(2) no
C(4) Ru(1) C(1) C(8) -63(1) no
C(4) Ru(1) C(5) C(6) 138(1) no
C(4) Ru(1) C(6) C(5) -25.6(9) no
C(4) Ru(1) C(6) C(7) 96(1) no
C(4) Ru(1) C(9) C(10) 175.9(7) no
C(4) Ru(1) C(9) C(16) -57(1) no
C(4) Ru(1) C(10) C(9) -9(2) no
C(4) Ru(1) C(10) C(11) -144(1) no
C(4) Ru(1) C(11) C(10) 137(1) no
C(4) Ru(1) C(11) C(12) 4(2) no
C(4) Ru(1) C(12) C(11) -178.1(9) no
C(4) Ru(1) C(12) C(13) 50(1) no
C(4) C(3) Ru(1) C(5) 16.1(7) no
C(4) C(3) Ru(1) C(6) 46.1(8) no
C(4) C(3) Ru(1) C(9) -45(1) no
C(4) C(3) Ru(1) C(10) -148(2) no
C(4) C(3) Ru(1) C(11) -157.7(8) no
C(4) C(3) Ru(1) C(12) -133.7(8) no
C(4) C(5) Ru(1) C(6) -138(1) no
C(4) C(5) Ru(1) C(9) 135.5(8) no
C(4) C(5) Ru(1) C(10) 158.4(8) no
C(4) C(5) Ru(1) C(11) 149(2) no
C(4) C(5) Ru(1) C(12) 58(1) no
C(4) C(5) C(6) C(7) -46(2) no
C(5) Ru(1) C(1) C(8) -27(1) no
C(5) Ru(1) C(6) C(7) 121(2) no
C(5) Ru(1) C(9) C(10) 148.2(8) no
C(5) Ru(1) C(9) C(16) -85(1) no
C(5) Ru(1) C(10) C(9) -38.8(9) no
C(5) Ru(1) C(10) C(11) -174.7(8) no
C(5) Ru(1) C(11) C(10) 13(2) no
C(5) Ru(1) C(11) C(12) -120(2) no
C(5) Ru(1) C(12) C(11) 145(1) no
C(5) Ru(1) C(12) C(13) 13(2) no
C(5) C(4) Ru(1) C(6) 25.2(9) no
C(5) C(4) Ru(1) C(9) -51.3(9) no
C(5) C(4) Ru(1) C(10) -45(1) no
C(5) C(4) Ru(1) C(11) -152(1) no
C(5) C(4) Ru(1) C(12) -148.9(8) no
C(5) C(6) Ru(1) C(9) 93(1) no
C(5) C(6) Ru(1) C(10) 130(1) no
C(5) C(6) Ru(1) C(11) 152.9(9) no
C(5) C(6) Ru(1) C(12) 125(3) no
C(5) C(6) C(7) C(8) 81(2) no
C(6) Ru(1) C(1) C(8) 2(1) no
C(6) Ru(1) C(9) C(10) 112.4(8) no
C(6) Ru(1) C(9) C(16) -120(1) no
C(6) Ru(1) C(10) C(9) -71.3(8) no
C(6) Ru(1) C(10) C(11) 152.8(9) no
C(6) Ru(1) C(11) C(10) -39(1) no
C(6) Ru(1) C(11) C(12) -172.0(8) no
C(6) Ru(1) C(12) C(11) 34(4) no
C(6) Ru(1) C(12) C(13) -98(3) no
C(6) C(5) Ru(1) C(9) -86(1) no
C(6) C(5) Ru(1) C(10) -64(1) no
C(6) C(5) Ru(1) C(11) -73(2) no
C(6) C(5) Ru(1) C(12) -164(1) no
C(7) C(6) Ru(1) C(9) -145.4(9) no
C(7) C(6) Ru(1) C(10) -109(1) no
C(7) C(6) Ru(1) C(11) -86(1) no
C(7) C(6) Ru(1) C(12) -114(3) no
C(8) C(1) Ru(1) C(9) 76(1) no
C(8) C(1) Ru(1) C(10) 102(1) no
C(8) C(1) Ru(1) C(11) 138(1) no
C(8) C(1) Ru(1) C(12) 173(1) no
C(9) Ru(1) C(10) C(11) -136(1) no
C(9) Ru(1) C(11) C(10) 27.4(8) no
C(9) Ru(1) C(11) C(12) -105.5(9) no
C(9) Ru(1) C(12) C(11) 65.8(9) no
C(9) Ru(1) C(12) C(13) -66(1) no
C(9) C(10) Ru(1) C(11) 136(1) no
C(9) C(10) Ru(1) C(12) 107.8(8) no
C(9) C(10) C(11) C(12) 7(2) no
C(9) C(16) C(15) C(14) 23(3) no
C(10) Ru(1) C(9) C(16) 127(1) no
C(10) Ru(1) C(11) C(12) -133(1) no
C(10) Ru(1) C(12) C(11) 29.2(9) no
C(10) Ru(1) C(12) C(13) -103(1) no
C(10) C(9) Ru(1) C(11) -27.1(8) no
C(10) C(9) Ru(1) C(12) -62.3(8) no
C(10) C(9) C(16) C(15) 17(3) no
C(10) C(11) Ru(1) C(12) 133(1) no
C(10) C(11) C(12) C(13) 37(2) no
C(11) Ru(1) C(9) C(16) 100(1) no
C(11) Ru(1) C(12) C(13) -132(2) no
C(11) C(10) Ru(1) C(12) -28.1(9) no
C(11) C(10) C(9) C(16) -45(2) no
C(11) C(12) C(13) C(14) -17(3) no
C(12) Ru(1) C(9) C(16) 65(1) no
C(12) C(13) C(14) C(15) -18(3) no
C(13) C(14) C(15) C(16) -4(3) no
