#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/35/4063512.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_4063512
loop_
_publ_author_name
'Boutadla, Youcef'
'Al-Duaij, Omar'
'Davies, David L.'
'Griffith, Gerald A.'
'Singh, Kuldip'
_publ_section_title
;
 Mechanistic Study of Acetate-Assisted C--H Activation of 2-Substituted
 Pyridines with [MCl2Cp*]2(M = Rh, Ir) and [RuCl2(p-cymene)]2
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              433
_journal_page_last               440
_journal_paper_doi               10.1021/om800909w
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         '(C16 H19 Cl N O Ru)(P F6)'
_chemical_formula_sum            'C16 H19 Cl F6 N O P Ru'
_chemical_formula_weight         522.81
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 120.985(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.187(4)
_cell_length_b                   9.8982(13)
_cell_length_c                   15.325(2)
_cell_measurement_reflns_used    816
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      21.507
_cell_measurement_theta_min      2.213
_cell_volume                     3795.6(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Apex 2000 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0853
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_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            14542
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    1.114
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
absorption correction based on 4608 reflections(SADABS);Rint 0.0540 before
correction and 0.0454 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3733
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0330P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0922
_reflns_number_gt                2743
_reflns_number_total             3733
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800909w_si_002.cif
_cod_data_source_block           06081
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4063512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.162043(14) 0.12036(4) 0.00814(3) 0.01889(12) Uani 1 1 d . . .
Cl1 Cl 0.15284(5) 0.17343(13) -0.15195(9) 0.0289(3) Uani 1 1 d . . .
O1 O 0.16219(12) 0.3308(3) 0.0283(2) 0.0253(8) Uani 1 1 d . . .
N1 N 0.08048(15) 0.1712(4) -0.0640(3) 0.0203(9) Uani 1 1 d . . .
C1 C 0.07037(18) 0.3047(5) -0.0638(3) 0.0208(11) Uani 1 1 d . . .
C2 C 0.01896(19) 0.3567(5) -0.1118(4) 0.0287(12) Uani 1 1 d . . .
H2 H 0.0131 0.4510 -0.1115 0.034 Uiso 1 1 calc R . .
C3 C -0.0236(2) 0.2683(5) -0.1600(4) 0.0306(13) Uani 1 1 d . . .
H3 H -0.0593 0.3006 -0.1926 0.037 Uiso 1 1 calc R . .
C4 C -0.01334(18) 0.1333(5) -0.1598(3) 0.0264(11) Uani 1 1 d . . .
H4 H -0.0420 0.0705 -0.1918 0.032 Uiso 1 1 calc R . .
C5 C 0.03926(18) 0.0889(5) -0.1126(3) 0.0250(12) Uani 1 1 d . . .
H5 H 0.0459 -0.0045 -0.1153 0.030 Uiso 1 1 calc R . .
C6 C 0.11858(19) 0.3885(5) -0.0091(3) 0.0250(11) Uani 1 1 d . . .
C7 C 0.1157(2) 0.5360(5) 0.0036(4) 0.0317(13) Uani 1 1 d . . .
H7A H 0.1519 0.5735 0.0410 0.048 Uiso 1 1 calc R . .
H7B H 0.0977 0.5532 0.0417 0.048 Uiso 1 1 calc R . .
H7C H 0.0955 0.5788 -0.0635 0.048 Uiso 1 1 calc R . .
C8 C 0.15397(18) -0.0617(5) 0.0807(3) 0.0223(11) Uani 1 1 d . . .
C9 C 0.18029(18) 0.0399(5) 0.1555(3) 0.0247(11) Uani 1 1 d . . .
H9 H 0.1616 0.0793 0.1890 0.030 Uiso 1 1 calc R . .
C10 C 0.22581(19) 0.1067(5) 0.1667(3) 0.0265(12) Uani 1 1 d . . .
C11 C 0.24657(18) 0.0670(5) 0.1050(4) 0.0252(11) Uani 1 1 d . . .
H11 H 0.2740 0.1256 0.1032 0.030 Uiso 1 1 calc R . .
C12 C 0.22162(19) -0.0344(5) 0.0307(4) 0.0244(11) Uani 1 1 d . . .
C13 C 0.17456(18) -0.0971(4) 0.0176(4) 0.0227(11) Uani 1 1 d . . .
H13 H 0.1523 -0.1537 -0.0442 0.027 Uiso 1 1 calc R . .
C14 C 0.10525(18) -0.1284(5) 0.0693(4) 0.0284(12) Uani 1 1 d . . .
H14A H 0.1159 -0.1962 0.1230 0.043 Uiso 1 1 calc R . .
H14B H 0.0854 -0.1723 0.0026 0.043 Uiso 1 1 calc R . .
H14C H 0.0825 -0.0603 0.0749 0.043 Uiso 1 1 calc R . .
C15 C 0.2499(2) 0.2238(5) 0.2392(4) 0.0350(14) Uani 1 1 d . . .
H15A H 0.2770 0.1902 0.3065 0.053 Uiso 1 1 calc R . .
H15B H 0.2218 0.2709 0.2442 0.053 Uiso 1 1 calc R . .
H15C H 0.2665 0.2863 0.2140 0.053 Uiso 1 1 calc R . .
C16 C 0.2426(2) -0.0694(5) -0.0378(4) 0.0338(13) Uani 1 1 d . . .
H16A H 0.2717 -0.1351 -0.0037 0.051 Uiso 1 1 calc R . .
H16B H 0.2560 0.0125 -0.0532 0.051 Uiso 1 1 calc R . .
H16C H 0.2137 -0.1085 -0.1012 0.051 Uiso 1 1 calc R . .
P1 P 0.07778(7) 0.29667(18) 0.21541(13) 0.0508(5) Uani 1 1 d . . .
F1 F 0.0638(2) 0.2088(6) 0.2831(4) 0.126(2) Uani 1 1 d . . .
F2 F 0.0716(2) 0.4234(5) 0.2654(3) 0.126(2) Uani 1 1 d . . .
F3 F 0.01659(17) 0.3053(5) 0.1300(3) 0.1025(16) Uani 1 1 d . . .
F4 F 0.0925(2) 0.3784(6) 0.1495(3) 0.149(3) Uani 1 1 d . . .
F5 F 0.0807(2) 0.1646(4) 0.1620(4) 0.124(2) Uani 1 1 d . . .
F6 F 0.13864(16) 0.2877(5) 0.3030(3) 0.0997(15) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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_3
_geom_angle_publ_flag
O1 Ru1 N1 75.92(13) . . ?
O1 Ru1 C10 87.79(15) . . ?
N1 Ru1 C10 133.42(17) . . ?
O1 Ru1 C13 168.95(15) . . ?
N1 Ru1 C13 112.17(16) . . ?
C10 Ru1 C13 81.17(18) . . ?
O1 Ru1 C9 103.17(16) . . ?
N1 Ru1 C9 103.76(16) . . ?
C10 Ru1 C9 37.82(17) . . ?
C13 Ru1 C9 68.13(17) . . ?
O1 Ru1 C11 102.86(15) . . ?
N1 Ru1 C11 171.13(16) . . ?
C10 Ru1 C11 37.87(17) . . ?
C13 Ru1 C11 67.94(17) . . ?
C9 Ru1 C11 67.79(17) . . ?
O1 Ru1 C8 136.99(15) . . ?
N1 Ru1 C8 94.31(15) . . ?
C10 Ru1 C8 68.66(18) . . ?
C13 Ru1 C8 37.94(16) . . ?
C9 Ru1 C8 37.77(16) . . ?
C11 Ru1 C8 80.56(17) . . ?
O1 Ru1 C12 136.19(15) . . ?
N1 Ru1 C12 146.62(16) . . ?
C10 Ru1 C12 68.26(18) . . ?
C13 Ru1 C12 37.92(16) . . ?
C9 Ru1 C12 80.31(17) . . ?
C11 Ru1 C12 37.30(17) . . ?
C8 Ru1 C12 68.39(17) . . ?
O1 Ru1 Cl1 85.63(9) . . ?
N1 Ru1 Cl1 84.78(10) . . ?
C10 Ru1 Cl1 137.85(14) . . ?
C13 Ru1 Cl1 102.26(13) . . ?
C9 Ru1 Cl1 168.90(13) . . ?
C11 Ru1 Cl1 103.95(13) . . ?
C8 Ru1 Cl1 135.87(13) . . ?
C12 Ru1 Cl1 88.66(13) . . ?
C6 O1 Ru1 117.8(3) . . ?
C5 N1 C1 117.8(4) . . ?
C5 N1 Ru1 127.2(3) . . ?
C1 N1 Ru1 114.9(3) . . ?
N1 C1 C2 122.6(4) . . ?
N1 C1 C6 114.0(4) . . ?
C2 C1 C6 123.4(4) . . ?
C3 C2 C1 118.5(5) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.7(5) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 C1 117.3(4) . . ?
O1 C6 C7 120.7(4) . . ?
C1 C6 C7 122.0(4) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C13 118.8(4) . . ?
C9 C8 C14 119.6(4) . . ?
C13 C8 C14 121.5(4) . . ?
C9 C8 Ru1 70.9(3) . . ?
C13 C8 Ru1 70.4(3) . . ?
C14 C8 Ru1 130.4(3) . . ?
C10 C9 C8 121.0(5) . . ?
C10 C9 Ru1 70.7(3) . . ?
C8 C9 Ru1 71.4(3) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
Ru1 C9 H9 118.7 . . ?
C9 C10 C11 119.2(5) . . ?
C9 C10 C15 120.1(5) . . ?
C11 C10 C15 120.6(4) . . ?
C9 C10 Ru1 71.5(3) . . ?
C11 C10 Ru1 71.7(3) . . ?
C15 C10 Ru1 125.6(3) . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 Ru1 72.0(3) . . ?
C10 C11 Ru1 70.5(3) . . ?
C12 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
Ru1 C11 H11 118.7 . . ?
C11 C12 C13 119.1(4) . . ?
C11 C12 C16 120.2(4) . . ?
C13 C12 C16 120.7(5) . . ?
C11 C12 Ru1 70.7(3) . . ?
C13 C12 Ru1 69.8(3) . . ?
C16 C12 Ru1 128.5(3) . . ?
C8 C13 C12 120.8(4) . . ?
C8 C13 Ru1 71.7(3) . . ?
C12 C13 Ru1 72.2(3) . . ?
C8 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
Ru1 C13 H13 119.2 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F4 P1 F2 92.4(3) . . ?
F4 P1 F1 178.1(4) . . ?
F2 P1 F1 89.2(3) . . ?
F4 P1 F5 89.3(3) . . ?
F2 P1 F5 176.8(3) . . ?
F1 P1 F5 89.1(3) . . ?
F4 P1 F3 90.3(3) . . ?
F2 P1 F3 89.8(3) . . ?
F1 P1 F3 90.6(3) . . ?
F5 P1 F3 87.4(3) . . ?
F4 P1 F6 90.9(3) . . ?
F2 P1 F6 89.5(3) . . ?
F1 P1 F6 88.2(3) . . ?
F5 P1 F6 93.2(3) . . ?
F3 P1 F6 178.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.105(3) . ?
Ru1 N1 2.106(4) . ?
Ru1 C10 2.175(4) . ?
Ru1 C13 2.175(4) . ?
Ru1 C9 2.186(5) . ?
Ru1 C11 2.190(4) . ?
Ru1 C8 2.193(5) . ?
Ru1 C12 2.207(4) . ?
Ru1 Cl1 2.3849(13) . ?
O1 C6 1.234(5) . ?
N1 C5 1.320(5) . ?
N1 C1 1.353(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.469(6) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.369(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(6) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.481(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.417(6) . ?
C8 C13 1.420(6) . ?
C8 C14 1.494(6) . ?
C9 C10 1.413(6) . ?
C9 H9 1.0000 . ?
C10 C11 1.417(6) . ?
C10 C15 1.505(6) . ?
C11 C12 1.406(6) . ?
C11 H11 1.0000 . ?
C12 C13 1.424(6) . ?
C12 C16 1.503(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
P1 F4 1.518(4) . ?
P1 F2 1.528(4) . ?
P1 F1 1.560(5) . ?
P1 F5 1.568(4) . ?
P1 F3 1.582(4) . ?
P1 F6 1.584(4) . ?
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
N1 Ru1 O1 C6 -1.4(3) . . . . ?
C10 Ru1 O1 C6 -137.3(4) . . . . ?
C13 Ru1 O1 C6 -139.6(7) . . . . ?
C9 Ru1 O1 C6 -102.5(3) . . . . ?
C11 Ru1 O1 C6 -172.3(3) . . . . ?
C8 Ru1 O1 C6 -82.4(4) . . . . ?
C12 Ru1 O1 C6 167.8(3) . . . . ?
Cl1 Ru1 O1 C6 84.3(3) . . . . ?
O1 Ru1 N1 C5 178.5(4) . . . . ?
C10 Ru1 N1 C5 -108.5(4) . . . . ?
C13 Ru1 N1 C5 -9.4(4) . . . . ?
C9 Ru1 N1 C5 -81.1(4) . . . . ?
C8 Ru1 N1 C5 -44.0(4) . . . . ?
C12 Ru1 N1 C5 12.1(5) . . . . ?
Cl1 Ru1 N1 C5 91.7(4) . . . . ?
O1 Ru1 N1 C1 2.1(3) . . . . ?
C10 Ru1 N1 C1 75.2(4) . . . . ?
C13 Ru1 N1 C1 174.2(3) . . . . ?
C9 Ru1 N1 C1 102.5(3) . . . . ?
C8 Ru1 N1 C1 139.6(3) . . . . ?
C12 Ru1 N1 C1 -164.2(3) . . . . ?
Cl1 Ru1 N1 C1 -84.7(3) . . . . ?
C5 N1 C1 C2 0.4(7) . . . . ?
Ru1 N1 C1 C2 177.1(4) . . . . ?
C5 N1 C1 C6 -179.3(4) . . . . ?
Ru1 N1 C1 C6 -2.6(5) . . . . ?
N1 C1 C2 C3 1.2(7) . . . . ?
C6 C1 C2 C3 -179.1(4) . . . . ?
C1 C2 C3 C4 -1.0(7) . . . . ?
C2 C3 C4 C5 -0.8(7) . . . . ?
C1 N1 C5 C4 -2.2(7) . . . . ?
Ru1 N1 C5 C4 -178.5(3) . . . . ?
C3 C4 C5 N1 2.5(7) . . . . ?
Ru1 O1 C6 C1 0.4(5) . . . . ?
Ru1 O1 C6 C7 179.0(3) . . . . ?
N1 C1 C6 O1 1.5(6) . . . . ?
C2 C1 C6 O1 -178.2(4) . . . . ?
N1 C1 C6 C7 -177.1(4) . . . . ?
C2 C1 C6 C7 3.2(7) . . . . ?
O1 Ru1 C8 C9 -33.1(4) . . . . ?
N1 Ru1 C8 C9 -107.0(3) . . . . ?
C10 Ru1 C8 C9 28.3(3) . . . . ?
C13 Ru1 C8 C9 131.8(4) . . . . ?
C11 Ru1 C8 C9 65.7(3) . . . . ?
C12 Ru1 C8 C9 102.5(3) . . . . ?
Cl1 Ru1 C8 C9 166.1(2) . . . . ?
O1 Ru1 C8 C13 -164.8(2) . . . . ?
N1 Ru1 C8 C13 121.2(3) . . . . ?
C10 Ru1 C8 C13 -103.5(3) . . . . ?
C9 Ru1 C8 C13 -131.8(4) . . . . ?
C11 Ru1 C8 C13 -66.0(3) . . . . ?
C12 Ru1 C8 C13 -29.3(3) . . . . ?
Cl1 Ru1 C8 C13 34.3(3) . . . . ?
O1 Ru1 C8 C14 80.0(5) . . . . ?
N1 Ru1 C8 C14 6.1(5) . . . . ?
C10 Ru1 C8 C14 141.4(5) . . . . ?
C13 Ru1 C8 C14 -115.2(5) . . . . ?
C9 Ru1 C8 C14 113.1(6) . . . . ?
C11 Ru1 C8 C14 178.8(5) . . . . ?
C12 Ru1 C8 C14 -144.5(5) . . . . ?
Cl1 Ru1 C8 C14 -80.9(5) . . . . ?
C13 C8 C9 C10 0.9(7) . . . . ?
C14 C8 C9 C10 -178.7(4) . . . . ?
Ru1 C8 C9 C10 -52.4(4) . . . . ?
C13 C8 C9 Ru1 53.3(4) . . . . ?
C14 C8 C9 Ru1 -126.3(4) . . . . ?
O1 Ru1 C9 C10 -68.5(3) . . . . ?
N1 Ru1 C9 C10 -147.0(3) . . . . ?
C13 Ru1 C9 C10 104.3(3) . . . . ?
C11 Ru1 C9 C10 30.2(3) . . . . ?
C8 Ru1 C9 C10 133.9(4) . . . . ?
C12 Ru1 C9 C10 66.9(3) . . . . ?
Cl1 Ru1 C9 C10 73.4(8) . . . . ?
O1 Ru1 C9 C8 157.5(3) . . . . ?
N1 Ru1 C9 C8 79.1(3) . . . . ?
C10 Ru1 C9 C8 -133.9(4) . . . . ?
C13 Ru1 C9 C8 -29.6(3) . . . . ?
C11 Ru1 C9 C8 -103.8(3) . . . . ?
C12 Ru1 C9 C8 -67.1(3) . . . . ?
Cl1 Ru1 C9 C8 -60.6(8) . . . . ?
C8 C9 C10 C11 -2.8(7) . . . . ?
Ru1 C9 C10 C11 -55.5(4) . . . . ?
C8 C9 C10 C15 173.8(4) . . . . ?
Ru1 C9 C10 C15 121.1(4) . . . . ?
C8 C9 C10 Ru1 52.7(4) . . . . ?
O1 Ru1 C10 C9 114.9(3) . . . . ?
N1 Ru1 C10 C9 46.8(4) . . . . ?
C13 Ru1 C10 C9 -65.5(3) . . . . ?
C11 Ru1 C10 C9 -130.7(4) . . . . ?
C8 Ru1 C10 C9 -28.3(3) . . . . ?
C12 Ru1 C10 C9 -102.6(3) . . . . ?
Cl1 Ru1 C10 C9 -164.1(2) . . . . ?
O1 Ru1 C10 C11 -114.4(3) . . . . ?
N1 Ru1 C10 C11 177.5(3) . . . . ?
C13 Ru1 C10 C11 65.2(3) . . . . ?
C9 Ru1 C10 C11 130.7(4) . . . . ?
C8 Ru1 C10 C11 102.4(3) . . . . ?
C12 Ru1 C10 C11 28.1(3) . . . . ?
Cl1 Ru1 C10 C11 -33.3(4) . . . . ?
O1 Ru1 C10 C15 0.6(4) . . . . ?
N1 Ru1 C10 C15 -67.6(5) . . . . ?
C13 Ru1 C10 C15 -179.8(5) . . . . ?
C9 Ru1 C10 C15 -114.3(5) . . . . ?
C11 Ru1 C10 C15 115.0(5) . . . . ?
C8 Ru1 C10 C15 -142.6(5) . . . . ?
C12 Ru1 C10 C15 143.1(5) . . . . ?
Cl1 Ru1 C10 C15 81.6(5) . . . . ?
C9 C10 C11 C12 2.1(7) . . . . ?
C15 C10 C11 C12 -174.4(4) . . . . ?
Ru1 C10 C11 C12 -53.3(4) . . . . ?
C9 C10 C11 Ru1 55.4(4) . . . . ?
C15 C10 C11 Ru1 -121.1(4) . . . . ?
O1 Ru1 C11 C12 -157.2(3) . . . . ?
C10 Ru1 C11 C12 133.8(4) . . . . ?
C13 Ru1 C11 C12 29.2(3) . . . . ?
C9 Ru1 C11 C12 103.7(3) . . . . ?
C8 Ru1 C11 C12 66.6(3) . . . . ?
Cl1 Ru1 C11 C12 -68.5(3) . . . . ?
O1 Ru1 C11 C10 69.0(3) . . . . ?
C13 Ru1 C11 C10 -104.6(3) . . . . ?
C9 Ru1 C11 C10 -30.1(3) . . . . ?
C8 Ru1 C11 C10 -67.2(3) . . . . ?
C12 Ru1 C11 C10 -133.8(4) . . . . ?
Cl1 Ru1 C11 C10 157.7(3) . . . . ?
C10 C11 C12 C13 0.3(7) . . . . ?
Ru1 C11 C12 C13 -52.3(4) . . . . ?
C10 C11 C12 C16 176.6(4) . . . . ?
Ru1 C11 C12 C16 124.0(4) . . . . ?
C10 C11 C12 Ru1 52.6(4) . . . . ?
O1 Ru1 C12 C11 33.1(4) . . . . ?
N1 Ru1 C12 C11 -166.2(3) . . . . ?
C10 Ru1 C12 C11 -28.5(3) . . . . ?
C13 Ru1 C12 C11 -132.6(4) . . . . ?
C9 Ru1 C12 C11 -65.9(3) . . . . ?
C8 Ru1 C12 C11 -103.2(3) . . . . ?
Cl1 Ru1 C12 C11 115.4(3) . . . . ?
O1 Ru1 C12 C13 165.7(2) . . . . ?
N1 Ru1 C12 C13 -33.7(4) . . . . ?
C10 Ru1 C12 C13 104.1(3) . . . . ?
C9 Ru1 C12 C13 66.7(3) . . . . ?
C11 Ru1 C12 C13 132.6(4) . . . . ?
C8 Ru1 C12 C13 29.3(3) . . . . ?
Cl1 Ru1 C12 C13 -112.1(3) . . . . ?
O1 Ru1 C12 C16 -80.6(5) . . . . ?
N1 Ru1 C12 C16 80.1(5) . . . . ?
C10 Ru1 C12 C16 -142.2(5) . . . . ?
C13 Ru1 C12 C16 113.7(6) . . . . ?
C9 Ru1 C12 C16 -179.6(5) . . . . ?
C11 Ru1 C12 C16 -113.7(6) . . . . ?
C8 Ru1 C12 C16 143.1(5) . . . . ?
Cl1 Ru1 C12 C16 1.7(4) . . . . ?
C9 C8 C13 C12 1.6(7) . . . . ?
C14 C8 C13 C12 -178.8(4) . . . . ?
Ru1 C8 C13 C12 55.2(4) . . . . ?
C9 C8 C13 Ru1 -53.6(4) . . . . ?
C14 C8 C13 Ru1 126.0(4) . . . . ?
C11 C12 C13 C8 -2.2(7) . . . . ?
C16 C12 C13 C8 -178.5(4) . . . . ?
Ru1 C12 C13 C8 -54.9(4) . . . . ?
C11 C12 C13 Ru1 52.7(4) . . . . ?
C16 C12 C13 Ru1 -123.5(4) . . . . ?
O1 Ru1 C13 C8 68.7(9) . . . . ?
N1 Ru1 C13 C8 -67.0(3) . . . . ?
C10 Ru1 C13 C8 66.4(3) . . . . ?
C9 Ru1 C13 C8 29.5(3) . . . . ?
C11 Ru1 C13 C8 103.4(3) . . . . ?
C12 Ru1 C13 C8 132.2(4) . . . . ?
Cl1 Ru1 C13 C8 -156.3(2) . . . . ?
O1 Ru1 C13 C12 -63.5(9) . . . . ?
N1 Ru1 C13 C12 160.8(3) . . . . ?
C10 Ru1 C13 C12 -65.8(3) . . . . ?
C9 Ru1 C13 C12 -102.7(3) . . . . ?
C11 Ru1 C13 C12 -28.8(3) . . . . ?
C8 Ru1 C13 C12 -132.2(4) . . . . ?
Cl1 Ru1 C13 C12 71.5(3) . . . . ?
