#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/35/4063515.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_4063515
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         '(C17 H21 Cl F6 N O P Ru)0.5(C H2 Cl2)'
_chemical_formula_sum            'C17.5 H22 Cl2 F6 N O P Ru'
_chemical_formula_weight         579.30
_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                108.431(3)
_cell_angle_beta                 101.315(3)
_cell_angle_gamma                102.736(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2642(13)
_cell_length_b                   11.6003(18)
_cell_length_c                   12.534(2)
_cell_measurement_reflns_used    768
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.190
_cell_measurement_theta_min      2.638
_cell_volume                     1065.0(3)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8430
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 4674 reflections(SADABS);Rint 0.0381 before
correction and 0.0262 after.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             578
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.978
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0393
_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)+(0.0310P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                3471
_reflns_number_total             4161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om800909w_si_002.cif
_cod_data_source_block           08004
_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 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      P-1
_cod_original_formula_sum        'C17.50 H22 Cl2 F6 N O P Ru'
_cod_database_code               4063515
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.55583(4) 0.71745(3) 0.70635(3) 0.02003(10) Uani 1 1 d . . .
Cl1 Cl 0.82302(13) 0.66785(9) 0.73962(8) 0.0313(2) Uani 1 1 d . . .
O1 O 0.6589(3) 0.8047(2) 0.6008(2) 0.0237(6) Uani 1 1 d . . .
N1 N 0.7052(4) 0.9005(3) 0.8241(2) 0.0194(7) Uani 1 1 d . . .
C1 C 0.7869(5) 0.9775(3) 0.7762(3) 0.0213(8) Uani 1 1 d . . .
C2 C 0.8948(5) 1.1010(4) 0.8448(3) 0.0290(9) Uani 1 1 d . . .
H2 H 0.9507 1.1532 0.8094 0.035 Uiso 1 1 calc R . .
C3 C 0.9194(5) 1.1467(4) 0.9640(4) 0.0329(10) Uani 1 1 d . . .
H3 H 0.9915 1.2309 1.0122 0.040 Uiso 1 1 calc R . .
C4 C 0.8369(5) 1.0673(4) 1.0126(3) 0.0313(10) Uani 1 1 d . . .
H4 H 0.8519 1.0964 1.0948 0.038 Uiso 1 1 calc R . .
C5 C 0.7324(5) 0.9453(4) 0.9400(3) 0.0253(9) Uani 1 1 d . . .
H5 H 0.6779 0.8912 0.9742 0.030 Uiso 1 1 calc R . .
C6 C 0.7529(5) 0.9167(4) 0.6488(3) 0.0238(9) Uani 1 1 d . . .
C7 C 0.8224(5) 0.9845(4) 0.5777(3) 0.0362(10) Uani 1 1 d . . .
H7A H 0.7990 0.9237 0.4976 0.054 Uiso 1 1 calc R . .
H7B H 0.9477 1.0243 0.6127 0.054 Uiso 1 1 calc R . .
H7C H 0.7666 1.0504 0.5759 0.054 Uiso 1 1 calc R . .
C8 C 0.2891(5) 0.6768(3) 0.5986(3) 0.0239(8) Uani 1 1 d . . .
C9 C 0.3030(5) 0.7395(4) 0.7180(3) 0.0268(9) Uani 1 1 d . . .
H9 H 0.2905 0.8271 0.7450 0.032 Uiso 1 1 calc R . .
C10 C 0.3713(5) 0.6912(4) 0.8044(3) 0.0289(9) Uani 1 1 d . . .
H10 H 0.4043 0.7469 0.8895 0.035 Uiso 1 1 calc R . .
C11 C 0.4231(5) 0.5823(3) 0.7732(3) 0.0284(9) Uani 1 1 d . . .
C12 C 0.4023(5) 0.5181(3) 0.6510(3) 0.0247(9) Uani 1 1 d . . .
H12 H 0.4613 0.4513 0.6287 0.030 Uiso 1 1 calc R . .
C13 C 0.3368(5) 0.5610(3) 0.5662(3) 0.0220(8) Uani 1 1 d . . .
H13 H 0.3504 0.5245 0.4859 0.026 Uiso 1 1 calc R . .
C14 C 0.2213(5) 0.7312(4) 0.5104(3) 0.0263(9) Uani 1 1 d . . .
H14 H 0.2560 0.8261 0.5505 0.032 Uiso 1 1 calc R . .
C15 C 0.0228(5) 0.6797(5) 0.4725(4) 0.0479(12) Uani 1 1 d . . .
H15A H -0.0135 0.5864 0.4367 0.072 Uiso 1 1 calc R . .
H15B H -0.0252 0.7136 0.4152 0.072 Uiso 1 1 calc R . .
H15C H -0.0197 0.7063 0.5412 0.072 Uiso 1 1 calc R . .
C16 C 0.2873(5) 0.7002(4) 0.4024(3) 0.0302(9) Uani 1 1 d . . .
H16A H 0.4141 0.7324 0.4269 0.045 Uiso 1 1 calc R . .
H16B H 0.2403 0.7407 0.3509 0.045 Uiso 1 1 calc R . .
H16C H 0.2498 0.6076 0.3598 0.045 Uiso 1 1 calc R . .
C17 C 0.5024(7) 0.5336(4) 0.8633(4) 0.0482(13) Uani 1 1 d . . .
H17A H 0.5394 0.6010 0.9416 0.072 Uiso 1 1 calc R . .
H17B H 0.6027 0.5089 0.8449 0.072 Uiso 1 1 calc R . .
H17C H 0.4162 0.4594 0.8616 0.072 Uiso 1 1 calc R . .
P1 P 0.39125(13) 0.13525(9) 0.78269(9) 0.0256(2) Uani 1 1 d . . .
F1 F 0.4599(3) 0.0646(2) 0.8648(2) 0.0412(6) Uani 1 1 d . . .
F2 F 0.3101(3) 0.2074(2) 0.8803(2) 0.0388(6) Uani 1 1 d . . .
F3 F 0.2129(3) 0.0210(2) 0.7238(2) 0.0509(7) Uani 1 1 d . . .
F4 F 0.3199(4) 0.2049(2) 0.7011(2) 0.0528(7) Uani 1 1 d . . .
F5 F 0.4710(3) 0.0614(2) 0.6847(2) 0.0413(6) Uani 1 1 d . . .
F6 F 0.5678(3) 0.2479(2) 0.8418(2) 0.0514(7) 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
N1 Ru1 O1 75.96(10) . . ?
N1 Ru1 C10 95.80(13) . . ?
O1 Ru1 C10 150.42(13) . . ?
N1 Ru1 C9 97.03(13) . . ?
O1 Ru1 C9 113.11(12) . . ?
C10 Ru1 C9 38.75(14) . . ?
N1 Ru1 C12 156.78(12) . . ?
O1 Ru1 C12 126.70(12) . . ?
C10 Ru1 C12 66.98(14) . . ?
C9 Ru1 C12 79.41(14) . . ?
N1 Ru1 C11 119.09(13) . . ?
O1 Ru1 C11 164.86(12) . . ?
C10 Ru1 C11 37.14(14) . . ?
C9 Ru1 C11 68.81(15) . . ?
C12 Ru1 C11 38.16(13) . . ?
N1 Ru1 C8 122.29(12) . . ?
O1 Ru1 C8 91.24(12) . . ?
C10 Ru1 C8 68.92(14) . . ?
C9 Ru1 C8 37.43(13) . . ?
C12 Ru1 C8 67.59(14) . . ?
C11 Ru1 C8 81.95(14) . . ?
N1 Ru1 C13 160.06(12) . . ?
O1 Ru1 C13 98.41(11) . . ?
C10 Ru1 C13 79.61(14) . . ?
C9 Ru1 C13 67.21(14) . . ?
C12 Ru1 C13 36.38(13) . . ?
C11 Ru1 C13 68.00(14) . . ?
C8 Ru1 C13 37.95(13) . . ?
N1 Ru1 Cl1 84.37(8) . . ?
O1 Ru1 Cl1 84.39(7) . . ?
C10 Ru1 Cl1 123.58(11) . . ?
C9 Ru1 Cl1 162.31(11) . . ?
C12 Ru1 Cl1 92.33(11) . . ?
C11 Ru1 Cl1 95.03(11) . . ?
C8 Ru1 Cl1 151.10(10) . . ?
C13 Ru1 Cl1 114.44(10) . . ?
C6 O1 Ru1 117.9(2) . . ?
C5 N1 C1 118.2(3) . . ?
C5 N1 Ru1 126.2(3) . . ?
C1 N1 Ru1 115.5(2) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 C6 113.5(3) . . ?
C2 C1 C6 124.7(4) . . ?
C3 C2 C1 119.4(4) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.8(4) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
O1 C6 C1 117.1(3) . . ?
O1 C6 C7 120.1(3) . . ?
C1 C6 C7 122.8(3) . . ?
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 117.8(3) . . ?
C9 C8 C14 119.2(3) . . ?
C13 C8 C14 123.0(3) . . ?
C9 C8 Ru1 70.5(2) . . ?
C13 C8 Ru1 71.6(2) . . ?
C14 C8 Ru1 130.2(2) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 Ru1 72.1(2) . . ?
C10 C9 Ru1 69.9(2) . . ?
C8 C9 H9 119.2 . . ?
C10 C9 H9 119.2 . . ?
Ru1 C9 H9 119.2 . . ?
C11 C10 C9 121.6(3) . . ?
C11 C10 Ru1 72.3(2) . . ?
C9 C10 Ru1 71.4(2) . . ?
C11 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
Ru1 C10 H10 118.6 . . ?
C10 C11 C12 117.0(4) . . ?
C10 C11 C17 122.3(4) . . ?
C12 C11 C17 120.7(4) . . ?
C10 C11 Ru1 70.6(2) . . ?
C12 C11 Ru1 70.8(2) . . ?
C17 C11 Ru1 128.1(3) . . ?
C13 C12 C11 123.0(3) . . ?
C13 C12 Ru1 73.2(2) . . ?
C11 C12 Ru1 71.0(2) . . ?
C13 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
Ru1 C12 H12 117.8 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 Ru1 70.4(2) . . ?
C8 C13 Ru1 70.4(2) . . ?
C12 C13 H13 119.0 . . ?
C8 C13 H13 119.0 . . ?
Ru1 C13 H13 119.0 . . ?
C8 C14 C16 114.5(3) . . ?
C8 C14 C15 107.5(3) . . ?
C16 C14 C15 109.7(3) . . ?
C8 C14 H14 108.3 . . ?
C16 C14 H14 108.3 . . ?
C15 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
F6 P1 F4 90.91(15) . . ?
F6 P1 F1 89.79(15) . . ?
F4 P1 F1 179.12(16) . . ?
F6 P1 F3 179.54(17) . . ?
F4 P1 F3 89.52(15) . . ?
F1 P1 F3 89.77(14) . . ?
F6 P1 F2 90.20(14) . . ?
F4 P1 F2 89.69(13) . . ?
F1 P1 F2 89.77(13) . . ?
F3 P1 F2 89.64(14) . . ?
F6 P1 F5 90.38(14) . . ?
F4 P1 F5 90.56(13) . . ?
F1 P1 F5 89.96(13) . . ?
F3 P1 F5 89.77(14) . . ?
F2 P1 F5 179.36(15) . . ?
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 N1 2.088(3) . ?
Ru1 O1 2.100(2) . ?
Ru1 C10 2.168(4) . ?
Ru1 C9 2.187(4) . ?
Ru1 C12 2.188(4) . ?
Ru1 C11 2.190(4) . ?
Ru1 C8 2.208(4) . ?
Ru1 C13 2.224(4) . ?
Ru1 Cl1 2.3940(11) . ?
O1 C6 1.238(4) . ?
N1 C5 1.331(4) . ?
N1 C1 1.359(4) . ?
C1 C2 1.395(5) . ?
C1 C6 1.466(5) . ?
C2 C3 1.374(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.478(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.410(5) . ?
C8 C13 1.441(5) . ?
C8 C14 1.514(5) . ?
C9 C10 1.445(5) . ?
C9 H9 1.0000 . ?
C10 C11 1.388(5) . ?
C10 H10 1.0000 . ?
C11 C12 1.431(5) . ?
C11 C17 1.516(6) . ?
C12 C13 1.378(5) . ?
C12 H12 1.0000 . ?
C13 H13 1.0000 . ?
C14 C16 1.526(5) . ?
C14 C15 1.535(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
P1 F6 1.584(2) . ?
P1 F4 1.594(3) . ?
P1 F1 1.601(2) . ?
P1 F3 1.602(2) . ?
P1 F2 1.602(2) . ?
P1 F5 1.605(2) . ?
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 -0.9(3) . . . . ?
C10 Ru1 O1 C6 75.9(4) . . . . ?
C9 Ru1 O1 C6 90.9(3) . . . . ?
C12 Ru1 O1 C6 -175.2(3) . . . . ?
C11 Ru1 O1 C6 -175.0(5) . . . . ?
C8 Ru1 O1 C6 122.2(3) . . . . ?
C13 Ru1 O1 C6 159.6(3) . . . . ?
Cl1 Ru1 O1 C6 -86.4(3) . . . . ?
O1 Ru1 N1 C5 -176.9(3) . . . . ?
C10 Ru1 N1 C5 32.0(3) . . . . ?
C9 Ru1 N1 C5 71.0(3) . . . . ?
C12 Ru1 N1 C5 -8.6(5) . . . . ?
C11 Ru1 N1 C5 1.3(3) . . . . ?
C8 Ru1 N1 C5 100.7(3) . . . . ?
C13 Ru1 N1 C5 107.4(4) . . . . ?
Cl1 Ru1 N1 C5 -91.3(3) . . . . ?
O1 Ru1 N1 C1 0.1(2) . . . . ?
C10 Ru1 N1 C1 -151.0(3) . . . . ?
C9 Ru1 N1 C1 -112.0(3) . . . . ?
C12 Ru1 N1 C1 168.5(3) . . . . ?
C11 Ru1 N1 C1 178.4(2) . . . . ?
C8 Ru1 N1 C1 -82.3(3) . . . . ?
C13 Ru1 N1 C1 -75.6(4) . . . . ?
Cl1 Ru1 N1 C1 85.7(2) . . . . ?
C5 N1 C1 C2 -1.0(5) . . . . ?
Ru1 N1 C1 C2 -178.2(3) . . . . ?
C5 N1 C1 C6 177.8(3) . . . . ?
Ru1 N1 C1 C6 0.5(4) . . . . ?
N1 C1 C2 C3 -0.1(6) . . . . ?
C6 C1 C2 C3 -178.7(3) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C2 C3 C4 C5 -0.2(6) . . . . ?
C1 N1 C5 C4 1.5(5) . . . . ?
Ru1 N1 C5 C4 178.4(3) . . . . ?
C3 C4 C5 N1 -0.9(6) . . . . ?
Ru1 O1 C6 C1 1.4(4) . . . . ?
Ru1 O1 C6 C7 -177.3(3) . . . . ?
N1 C1 C6 O1 -1.3(5) . . . . ?
C2 C1 C6 O1 177.4(3) . . . . ?
N1 C1 C6 C7 177.4(3) . . . . ?
C2 C1 C6 C7 -3.9(6) . . . . ?
N1 Ru1 C8 C9 -54.0(3) . . . . ?
O1 Ru1 C8 C9 -128.1(2) . . . . ?
C10 Ru1 C8 C9 29.4(2) . . . . ?
C12 Ru1 C8 C9 102.2(2) . . . . ?
C11 Ru1 C8 C9 65.4(2) . . . . ?
C13 Ru1 C8 C9 129.7(3) . . . . ?
Cl1 Ru1 C8 C9 151.24(19) . . . . ?
N1 Ru1 C8 C13 176.27(19) . . . . ?
O1 Ru1 C8 C13 102.1(2) . . . . ?
C10 Ru1 C8 C13 -100.4(2) . . . . ?
C9 Ru1 C8 C13 -129.7(3) . . . . ?
C12 Ru1 C8 C13 -27.5(2) . . . . ?
C11 Ru1 C8 C13 -64.3(2) . . . . ?
Cl1 Ru1 C8 C13 21.5(3) . . . . ?
N1 Ru1 C8 C14 58.2(4) . . . . ?
O1 Ru1 C8 C14 -15.9(3) . . . . ?
C10 Ru1 C8 C14 141.6(4) . . . . ?
C9 Ru1 C8 C14 112.2(4) . . . . ?
C12 Ru1 C8 C14 -145.5(4) . . . . ?
C11 Ru1 C8 C14 177.7(4) . . . . ?
C13 Ru1 C8 C14 -118.1(4) . . . . ?
Cl1 Ru1 C8 C14 -96.5(4) . . . . ?
C13 C8 C9 C10 3.0(5) . . . . ?
C14 C8 C9 C10 -178.5(3) . . . . ?
Ru1 C8 C9 C10 -52.6(3) . . . . ?
C13 C8 C9 Ru1 55.6(3) . . . . ?
C14 C8 C9 Ru1 -125.9(3) . . . . ?
N1 Ru1 C9 C8 136.4(2) . . . . ?
O1 Ru1 C9 C8 58.7(2) . . . . ?
C10 Ru1 C9 C8 -133.1(3) . . . . ?
C12 Ru1 C9 C8 -66.8(2) . . . . ?
C11 Ru1 C9 C8 -105.0(2) . . . . ?
C13 Ru1 C9 C8 -30.9(2) . . . . ?
Cl1 Ru1 C9 C8 -130.1(3) . . . . ?
N1 Ru1 C9 C10 -90.5(2) . . . . ?
O1 Ru1 C9 C10 -168.21(19) . . . . ?
C12 Ru1 C9 C10 66.3(2) . . . . ?
C11 Ru1 C9 C10 28.0(2) . . . . ?
C8 Ru1 C9 C10 133.1(3) . . . . ?
C13 Ru1 C9 C10 102.2(2) . . . . ?
Cl1 Ru1 C9 C10 3.0(5) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
Ru1 C9 C10 C11 -54.2(3) . . . . ?
C8 C9 C10 Ru1 53.6(3) . . . . ?
N1 Ru1 C10 C11 -132.5(2) . . . . ?
O1 Ru1 C10 C11 155.9(2) . . . . ?
C9 Ru1 C10 C11 133.5(3) . . . . ?
C12 Ru1 C10 C11 31.4(2) . . . . ?
C8 Ru1 C10 C11 105.1(3) . . . . ?
C13 Ru1 C10 C11 67.1(2) . . . . ?
Cl1 Ru1 C10 C11 -45.4(3) . . . . ?
N1 Ru1 C10 C9 94.0(2) . . . . ?
O1 Ru1 C10 C9 22.4(4) . . . . ?
C12 Ru1 C10 C9 -102.1(2) . . . . ?
C11 Ru1 C10 C9 -133.5(3) . . . . ?
C8 Ru1 C10 C9 -28.4(2) . . . . ?
C13 Ru1 C10 C9 -66.4(2) . . . . ?
Cl1 Ru1 C10 C9 -178.91(17) . . . . ?
C9 C10 C11 C12 -1.4(6) . . . . ?
Ru1 C10 C11 C12 -55.2(3) . . . . ?
C9 C10 C11 C17 177.2(4) . . . . ?
Ru1 C10 C11 C17 123.4(4) . . . . ?
C9 C10 C11 Ru1 53.8(3) . . . . ?
N1 Ru1 C11 C10 57.1(3) . . . . ?
O1 Ru1 C11 C10 -129.5(5) . . . . ?
C9 Ru1 C11 C10 -29.1(2) . . . . ?
C12 Ru1 C11 C10 -129.2(4) . . . . ?
C8 Ru1 C11 C10 -65.5(2) . . . . ?
C13 Ru1 C11 C10 -102.2(3) . . . . ?
Cl1 Ru1 C11 C10 143.4(2) . . . . ?
N1 Ru1 C11 C12 -173.7(2) . . . . ?
O1 Ru1 C11 C12 -0.3(6) . . . . ?
C10 Ru1 C11 C12 129.2(4) . . . . ?
C9 Ru1 C11 C12 100.0(2) . . . . ?
C8 Ru1 C11 C12 63.7(2) . . . . ?
C13 Ru1 C11 C12 27.0(2) . . . . ?
Cl1 Ru1 C11 C12 -87.4(2) . . . . ?
N1 Ru1 C11 C17 -59.2(4) . . . . ?
O1 Ru1 C11 C17 114.2(5) . . . . ?
C10 Ru1 C11 C17 -116.3(4) . . . . ?
C9 Ru1 C11 C17 -145.5(4) . . . . ?
C12 Ru1 C11 C17 114.5(4) . . . . ?
C8 Ru1 C11 C17 178.2(4) . . . . ?
C13 Ru1 C11 C17 141.5(4) . . . . ?
Cl1 Ru1 C11 C17 27.1(3) . . . . ?
C10 C11 C12 C13 1.0(6) . . . . ?
C17 C11 C12 C13 -177.6(4) . . . . ?
Ru1 C11 C12 C13 -54.0(3) . . . . ?
C10 C11 C12 Ru1 55.1(3) . . . . ?
C17 C11 C12 Ru1 -123.6(4) . . . . ?
N1 Ru1 C12 C13 148.9(3) . . . . ?
O1 Ru1 C12 C13 -45.3(3) . . . . ?
C10 Ru1 C12 C13 104.3(3) . . . . ?
C9 Ru1 C12 C13 65.8(2) . . . . ?
C11 Ru1 C12 C13 134.8(3) . . . . ?
C8 Ru1 C12 C13 28.6(2) . . . . ?
Cl1 Ru1 C12 C13 -130.0(2) . . . . ?
N1 Ru1 C12 C11 14.1(5) . . . . ?
O1 Ru1 C12 C11 179.9(2) . . . . ?
C10 Ru1 C12 C11 -30.6(2) . . . . ?
C9 Ru1 C12 C11 -69.1(2) . . . . ?
C8 Ru1 C12 C11 -106.2(3) . . . . ?
C13 Ru1 C12 C11 -134.8(3) . . . . ?
Cl1 Ru1 C12 C11 95.2(2) . . . . ?
C11 C12 C13 C8 1.4(6) . . . . ?
Ru1 C12 C13 C8 -51.7(3) . . . . ?
C11 C12 C13 Ru1 53.1(3) . . . . ?
C9 C8 C13 C12 -3.4(5) . . . . ?
C14 C8 C13 C12 178.2(3) . . . . ?
Ru1 C8 C13 C12 51.7(3) . . . . ?
C9 C8 C13 Ru1 -55.0(3) . . . . ?
C14 C8 C13 Ru1 126.5(3) . . . . ?
N1 Ru1 C13 C12 -143.3(3) . . . . ?
O1 Ru1 C13 C12 144.8(2) . . . . ?
C10 Ru1 C13 C12 -65.1(2) . . . . ?
C9 Ru1 C13 C12 -103.6(2) . . . . ?
C11 Ru1 C13 C12 -28.2(2) . . . . ?
C8 Ru1 C13 C12 -134.0(3) . . . . ?
Cl1 Ru1 C13 C12 57.2(2) . . . . ?
N1 Ru1 C13 C8 -9.3(5) . . . . ?
O1 Ru1 C13 C8 -81.1(2) . . . . ?
C10 Ru1 C13 C8 68.9(2) . . . . ?
C9 Ru1 C13 C8 30.5(2) . . . . ?
C12 Ru1 C13 C8 134.0(3) . . . . ?
C11 Ru1 C13 C8 105.8(2) . . . . ?
Cl1 Ru1 C13 C8 -168.76(18) . . . . ?
C9 C8 C14 C16 152.5(3) . . . . ?
C13 C8 C14 C16 -29.1(5) . . . . ?
Ru1 C8 C14 C16 64.1(4) . . . . ?
C9 C8 C14 C15 -85.4(4) . . . . ?
C13 C8 C14 C15 93.1(4) . . . . ?
Ru1 C8 C14 C15 -173.7(3) . . . . ?
