#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:01:32 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179713 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/15/7001590.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_7001590
loop_
_publ_author_name
'Zhang, Congying'
'Zhao, Yang'
'Li, Bin'
'Song, Haibin'
'Xu, Shansheng'
'Wang, Baiquan'
_publ_section_title
;
 The intramolecular sp2 and sp3 C--H bond activation of
 (p-cymene)ruthenium(ii) N-heterocyclic carbene complexes
;
_journal_issue                   26
_journal_name_full               'Dalton Transactions'
_journal_page_first              5182
_journal_page_last               5189
_journal_paper_doi               10.1039/b818091a
_journal_year                    2009
_chemical_formula_sum            'C18 H27 I N2 Ru'
_chemical_formula_weight         499.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.401(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.331(2)
_cell_length_b                   8.5497(15)
_cell_length_c                   17.376(3)
_cell_measurement_reflns_used    5256
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.40
_cell_volume                     1934.2(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  '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  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0315
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10851
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    2.406
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.689154
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.127
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.0069(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0264
_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)+(0.0321P)²+0.7520P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0599
_refine_ls_wR_factor_ref         0.0643
_reflns_number_gt                3293
_reflns_number_total             3944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818091a.txt
_cod_data_source_block           071221a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7001590
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.294327(17) 0.48200(3) 0.226293(13) 0.02487(8) Uani 1 1 d . . .
I1 I 0.16385(2) 0.29160(3) 0.123720(14) 0.05633(11) Uani 1 1 d . . .
N1 N 0.10682(18) 0.5494(3) 0.30444(15) 0.0321(5) Uani 1 1 d . . .
N2 N 0.20198(18) 0.3569(3) 0.35336(14) 0.0304(5) Uani 1 1 d . . .
C1 C 0.5106(3) 0.5897(5) 0.3558(2) 0.0580(10) Uani 1 1 d . . .
H1A H 0.5675 0.6594 0.3578 0.087 Uiso 1 1 calc R . .
H1B H 0.5352 0.4839 0.3621 0.087 Uiso 1 1 calc R . .
H1C H 0.4764 0.6150 0.3975 0.087 Uiso 1 1 calc R . .
C2 C 0.4363(2) 0.6065(4) 0.27748(18) 0.0364(7) Uani 1 1 d . . .
C3 C 0.3519(3) 0.7093(3) 0.26686(19) 0.0362(7) Uani 1 1 d . . .
H3 H 0.3365 0.7580 0.3108 0.043 Uiso 1 1 calc R . .
C4 C 0.2895(2) 0.7411(3) 0.19138(19) 0.0353(7) Uani 1 1 d . . .
H4 H 0.2391 0.8180 0.1856 0.042 Uiso 1 1 calc R . .
C5 C 0.3040(2) 0.6568(4) 0.12580(18) 0.0341(7) Uani 1 1 d . . .
C6 C 0.3864(2) 0.5473(4) 0.13664(18) 0.0350(7) Uani 1 1 d . . .
H6 H 0.3966 0.4893 0.0937 0.042 Uiso 1 1 calc R . .
C7 C 0.4521(2) 0.5245(4) 0.20960(19) 0.0356(7) Uani 1 1 d . . .
H7 H 0.5068 0.4551 0.2141 0.043 Uiso 1 1 calc R . .
C8 C 0.2384(3) 0.6812(4) 0.0437(2) 0.0484(9) Uani 1 1 d . . .
H8 H 0.2302 0.5790 0.0175 0.058 Uiso 1 1 calc R . .
C9 C 0.1316(3) 0.7446(7) 0.0420(3) 0.0843(15) Uani 1 1 d . . .
H9A H 0.0979 0.6791 0.0735 0.126 Uiso 1 1 calc R . .
H9B H 0.0926 0.7457 -0.0113 0.126 Uiso 1 1 calc R . .
H9C H 0.1368 0.8491 0.0627 0.126 Uiso 1 1 calc R . .
C10 C 0.2960(4) 0.7867(6) -0.0032(2) 0.0741(13) Uani 1 1 d . . .
H10A H 0.3062 0.8877 0.0213 0.111 Uiso 1 1 calc R . .
H10B H 0.2565 0.7976 -0.0561 0.111 Uiso 1 1 calc R . .
H10C H 0.3614 0.7409 -0.0044 0.111 Uiso 1 1 calc R . .
C11 C 0.1923(2) 0.4687(3) 0.29706(17) 0.0268(6) Uani 1 1 d . . .
C12 C 0.0648(2) 0.4865(4) 0.36424(19) 0.0380(7) Uani 1 1 d . . .
H12 H 0.0061 0.5211 0.3799 0.046 Uiso 1 1 calc R . .
C13 C 0.1243(2) 0.3673(4) 0.39478(18) 0.0369(7) Uani 1 1 d . . .
H13 H 0.1155 0.3033 0.4361 0.044 Uiso 1 1 calc R . .
C14 C 0.0611(3) 0.6789(5) 0.2547(2) 0.0564(10) Uani 1 1 d . . .
H14A H 0.1065 0.7672 0.2637 0.085 Uiso 1 1 calc R . .
H14B H -0.0033 0.7065 0.2673 0.085 Uiso 1 1 calc R . .
H14C H 0.0499 0.6482 0.2004 0.085 Uiso 1 1 calc R . .
C15 C 0.2865(2) 0.2427(4) 0.36151(19) 0.0365(7) Uani 1 1 d . . .
C16 C 0.3436(3) 0.2785(3) 0.2952(2) 0.0370(7) Uani 1 1 d . . .
H16A H 0.3362 0.1890 0.2601 0.044 Uiso 1 1 calc R . .
H16B H 0.4161 0.2897 0.3186 0.044 Uiso 1 1 calc R . .
C17 C 0.3556(3) 0.2637(6) 0.4436(2) 0.0651(12) Uani 1 1 d . . .
H17A H 0.3820 0.3685 0.4489 0.098 Uiso 1 1 calc R . .
H17B H 0.4116 0.1909 0.4503 0.098 Uiso 1 1 calc R . .
H17C H 0.3164 0.2448 0.4830 0.098 Uiso 1 1 calc R . .
C18 C 0.2389(3) 0.0790(4) 0.3522(3) 0.0660(12) Uani 1 1 d . . .
H18A H 0.1982 0.0638 0.3909 0.099 Uiso 1 1 calc R . .
H18B H 0.2925 0.0020 0.3593 0.099 Uiso 1 1 calc R . .
H18C H 0.1961 0.0686 0.3004 0.099 Uiso 1 1 calc R . .
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C11 Ru1 C16 77.24(11) . . ?
C11 Ru1 C3 95.21(12) . . ?
C16 Ru1 C3 120.51(13) . . ?
C11 Ru1 C2 114.61(12) . . ?
C16 Ru1 C2 91.93(12) . . ?
C3 Ru1 C2 37.89(12) . . ?
C11 Ru1 C7 150.51(12) . . ?
C16 Ru1 C7 91.19(12) . . ?
C3 Ru1 C7 67.23(12) . . ?
C2 Ru1 C7 37.80(12) . . ?
C11 Ru1 C6 166.49(11) . . ?
C16 Ru1 C6 116.27(12) . . ?
C3 Ru1 C6 78.10(12) . . ?
C2 Ru1 C6 66.90(12) . . ?
C7 Ru1 C6 36.30(11) . . ?
C11 Ru1 C4 103.35(11) . . ?
C16 Ru1 C4 157.44(12) . . ?
C3 Ru1 C4 37.08(12) . . ?
C2 Ru1 C4 67.06(11) . . ?
C7 Ru1 C4 77.31(11) . . ?
C6 Ru1 C4 64.28(11) . . ?
C11 Ru1 C5 130.26(11) . . ?
C16 Ru1 C5 152.39(12) . . ?
C3 Ru1 C5 65.91(11) . . ?
C2 Ru1 C5 79.03(11) . . ?
C7 Ru1 C5 65.69(11) . . ?
C6 Ru1 C5 36.26(11) . . ?
C4 Ru1 C5 35.20(11) . . ?
C11 Ru1 I1 86.92(8) . . ?
C16 Ru1 I1 87.49(10) . . ?
C3 Ru1 I1 151.74(9) . . ?
C2 Ru1 I1 157.79(9) . . ?
C7 Ru1 I1 120.00(8) . . ?
C6 Ru1 I1 93.52(8) . . ?
C4 Ru1 I1 115.06(8) . . ?
C5 Ru1 I1 91.33(8) . . ?
C11 N1 C12 110.7(2) . . ?
C11 N1 C14 125.6(3) . . ?
C12 N1 C14 123.6(3) . . ?
C11 N2 C13 111.4(2) . . ?
C11 N2 C15 119.3(2) . . ?
C13 N2 C15 129.3(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 117.0(3) . . ?
C3 C2 C1 121.9(3) . . ?
C7 C2 C1 121.0(3) . . ?
C3 C2 Ru1 69.69(17) . . ?
C7 C2 Ru1 72.10(17) . . ?
C1 C2 Ru1 131.6(2) . . ?
C2 C3 C4 122.2(3) . . ?
C2 C3 Ru1 72.42(17) . . ?
C4 C3 Ru1 76.91(17) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
Ru1 C3 H3 123.2 . . ?
C5 C4 C3 119.9(3) . . ?
C5 C4 Ru1 73.52(18) . . ?
C3 C4 Ru1 66.01(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
Ru1 C4 H4 133.6 . . ?
C4 C5 C6 118.0(3) . . ?
C4 C5 C8 122.9(3) . . ?
C6 C5 C8 119.1(3) . . ?
C4 C5 Ru1 71.27(17) . . ?
C6 C5 Ru1 69.12(17) . . ?
C8 C5 Ru1 132.9(2) . . ?
C7 C6 C5 121.9(3) . . ?
C7 C6 Ru1 70.40(17) . . ?
C5 C6 Ru1 74.62(17) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
Ru1 C6 H6 128.2 . . ?
C6 C7 C2 120.6(3) . . ?
C6 C7 Ru1 73.31(17) . . ?
C2 C7 Ru1 70.09(17) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
Ru1 C7 H7 129.3 . . ?
C9 C8 C5 114.6(3) . . ?
C9 C8 C10 110.8(3) . . ?
C5 C8 C10 109.2(3) . . ?
C9 C8 H8 107.3 . . ?
C5 C8 H8 107.3 . . ?
C10 C8 H8 107.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 N1 104.0(2) . . ?
N2 C11 Ru1 120.5(2) . . ?
N1 C11 Ru1 135.6(2) . . ?
C13 C12 N1 107.0(3) . . ?
C13 C12 H12 126.5 . . ?
N1 C12 H12 126.5 . . ?
C12 C13 N2 106.9(3) . . ?
C12 C13 H13 126.5 . . ?
N2 C13 H13 126.5 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C18 107.7(3) . . ?
N2 C15 C17 107.8(3) . . ?
C18 C15 C17 111.0(3) . . ?
N2 C15 C16 106.6(2) . . ?
C18 C15 C16 111.2(3) . . ?
C17 C15 C16 112.2(3) . . ?
C15 C16 Ru1 116.1(2) . . ?
C15 C16 H16A 108.3 . . ?
Ru1 C16 H16A 108.3 . . ?
C15 C16 H16B 108.3 . . ?
Ru1 C16 H16B 108.3 . . ?
H16A C16 H16B 107.4 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 C11 2.023(3) . ?
Ru1 C16 2.134(3) . ?
Ru1 C3 2.152(3) . ?
Ru1 C2 2.187(3) . ?
Ru1 C7 2.214(3) . ?
Ru1 C6 2.251(3) . ?
Ru1 C4 2.294(3) . ?
Ru1 C5 2.323(3) . ?
Ru1 I1 2.7423(4) . ?
N1 C11 1.362(4) . ?
N1 C12 1.390(4) . ?
N1 C14 1.455(4) . ?
N2 C11 1.354(4) . ?
N2 C13 1.385(4) . ?
N2 C15 1.475(4) . ?
C1 C2 1.508(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.409(4) . ?
C2 C7 1.426(4) . ?
C3 C4 1.420(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.425(4) . ?
C5 C8 1.519(4) . ?
C6 C7 1.391(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.518(6) . ?
C8 C10 1.528(5) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C12 C13 1.330(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C18 1.531(5) . ?
C15 C17 1.533(5) . ?
C15 C16 1.542(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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
C11 Ru1 C2 C3 -64.8(2) . . . . ?
C16 Ru1 C2 C3 -141.62(19) . . . . ?
C7 Ru1 C2 C3 128.9(3) . . . . ?
C6 Ru1 C2 C3 100.5(2) . . . . ?
C4 Ru1 C2 C3 29.92(18) . . . . ?
C5 Ru1 C2 C3 64.66(19) . . . . ?
I1 Ru1 C2 C3 130.3(2) . . . . ?
C11 Ru1 C2 C7 166.30(18) . . . . ?
C16 Ru1 C2 C7 89.46(19) . . . . ?
C3 Ru1 C2 C7 -128.9(3) . . . . ?
C6 Ru1 C2 C7 -28.38(18) . . . . ?
C4 Ru1 C2 C7 -99.0(2) . . . . ?
C5 Ru1 C2 C7 -64.26(19) . . . . ?
I1 Ru1 C2 C7 1.4(3) . . . . ?
C11 Ru1 C2 C1 50.4(4) . . . . ?
C16 Ru1 C2 C1 -26.5(3) . . . . ?
C3 Ru1 C2 C1 115.1(4) . . . . ?
C7 Ru1 C2 C1 -115.9(4) . . . . ?
C6 Ru1 C2 C1 -144.3(4) . . . . ?
C4 Ru1 C2 C1 145.1(4) . . . . ?
C5 Ru1 C2 C1 179.8(4) . . . . ?
I1 Ru1 C2 C1 -114.5(3) . . . . ?
C7 C2 C3 C4 -5.1(4) . . . . ?
C1 C2 C3 C4 171.6(3) . . . . ?
Ru1 C2 C3 C4 -61.3(3) . . . . ?
C7 C2 C3 Ru1 56.2(2) . . . . ?
C1 C2 C3 Ru1 -127.1(3) . . . . ?
C11 Ru1 C3 C2 124.32(19) . . . . ?
C16 Ru1 C3 C2 46.1(2) . . . . ?
C7 Ru1 C3 C2 -31.15(18) . . . . ?
C6 Ru1 C3 C2 -67.55(19) . . . . ?
C4 Ru1 C3 C2 -130.4(3) . . . . ?
C5 Ru1 C3 C2 -103.6(2) . . . . ?
I1 Ru1 C3 C2 -142.50(17) . . . . ?
C11 Ru1 C3 C4 -105.31(19) . . . . ?
C16 Ru1 C3 C4 176.45(17) . . . . ?
C2 Ru1 C3 C4 130.4(3) . . . . ?
C7 Ru1 C3 C4 99.2(2) . . . . ?
C6 Ru1 C3 C4 62.82(19) . . . . ?
C5 Ru1 C3 C4 26.77(18) . . . . ?
I1 Ru1 C3 C4 -12.1(3) . . . . ?
C2 C3 C4 C5 7.0(5) . . . . ?
Ru1 C3 C4 C5 -52.1(3) . . . . ?
C2 C3 C4 Ru1 59.1(3) . . . . ?
C11 Ru1 C4 C5 -144.66(18) . . . . ?
C16 Ru1 C4 C5 126.5(3) . . . . ?
C3 Ru1 C4 C5 134.5(3) . . . . ?
C2 Ru1 C4 C5 104.0(2) . . . . ?
C7 Ru1 C4 C5 65.62(19) . . . . ?
C6 Ru1 C4 C5 29.57(18) . . . . ?
I1 Ru1 C4 C5 -51.80(19) . . . . ?
C11 Ru1 C4 C3 80.8(2) . . . . ?
C16 Ru1 C4 C3 -8.0(4) . . . . ?
C2 Ru1 C4 C3 -30.53(19) . . . . ?
C7 Ru1 C4 C3 -68.9(2) . . . . ?
C6 Ru1 C4 C3 -104.9(2) . . . . ?
C5 Ru1 C4 C3 -134.5(3) . . . . ?
I1 Ru1 C4 C3 173.69(16) . . . . ?
C3 C4 C5 C6 -3.9(4) . . . . ?
Ru1 C4 C5 C6 -52.7(2) . . . . ?
C3 C4 C5 C8 178.3(3) . . . . ?
Ru1 C4 C5 C8 129.5(3) . . . . ?
C3 C4 C5 Ru1 48.7(3) . . . . ?
C11 Ru1 C5 C4 47.5(2) . . . . ?
C16 Ru1 C5 C4 -138.3(3) . . . . ?
C3 Ru1 C5 C4 -28.10(19) . . . . ?
C2 Ru1 C5 C4 -65.55(19) . . . . ?
C7 Ru1 C5 C4 -102.8(2) . . . . ?
C6 Ru1 C5 C4 -131.3(3) . . . . ?
I1 Ru1 C5 C4 134.60(18) . . . . ?
C11 Ru1 C5 C6 178.77(17) . . . . ?
C16 Ru1 C5 C6 -7.0(3) . . . . ?
C3 Ru1 C5 C6 103.2(2) . . . . ?
C2 Ru1 C5 C6 65.71(18) . . . . ?
C7 Ru1 C5 C6 28.42(18) . . . . ?
C4 Ru1 C5 C6 131.3(3) . . . . ?
I1 Ru1 C5 C6 -94.14(17) . . . . ?
C11 Ru1 C5 C8 -70.4(4) . . . . ?
C16 Ru1 C5 C8 103.8(4) . . . . ?
C3 Ru1 C5 C8 -146.0(4) . . . . ?
C2 Ru1 C5 C8 176.6(3) . . . . ?
C7 Ru1 C5 C8 139.3(4) . . . . ?
C6 Ru1 C5 C8 110.8(4) . . . . ?
C4 Ru1 C5 C8 -117.9(4) . . . . ?
I1 Ru1 C5 C8 16.7(3) . . . . ?
C4 C5 C6 C7 -0.7(4) . . . . ?
C8 C5 C6 C7 177.1(3) . . . . ?
Ru1 C5 C6 C7 -54.4(3) . . . . ?
C4 C5 C6 Ru1 53.7(2) . . . . ?
C8 C5 C6 Ru1 -128.4(3) . . . . ?
C11 Ru1 C6 C7 128.9(4) . . . . ?
C16 Ru1 C6 C7 -50.7(2) . . . . ?
C3 Ru1 C6 C7 67.6(2) . . . . ?
C2 Ru1 C6 C7 29.49(18) . . . . ?
C4 Ru1 C6 C7 104.1(2) . . . . ?
C5 Ru1 C6 C7 132.9(3) . . . . ?
I1 Ru1 C6 C7 -139.68(18) . . . . ?
C11 Ru1 C6 C5 -4.0(5) . . . . ?
C16 Ru1 C6 C5 176.38(18) . . . . ?
C3 Ru1 C6 C5 -65.29(18) . . . . ?
C2 Ru1 C6 C5 -103.4(2) . . . . ?
C7 Ru1 C6 C5 -132.9(3) . . . . ?
C4 Ru1 C6 C5 -28.75(17) . . . . ?
I1 Ru1 C6 C5 87.44(17) . . . . ?
C5 C6 C7 C2 2.6(5) . . . . ?
Ru1 C6 C7 C2 -53.8(3) . . . . ?
C5 C6 C7 Ru1 56.4(3) . . . . ?
C3 C2 C7 C6 0.3(4) . . . . ?
C1 C2 C7 C6 -176.4(3) . . . . ?
Ru1 C2 C7 C6 55.3(3) . . . . ?
C3 C2 C7 Ru1 -55.0(2) . . . . ?
C1 C2 C7 Ru1 128.3(3) . . . . ?
C11 Ru1 C7 C6 -158.3(2) . . . . ?
C16 Ru1 C7 C6 136.0(2) . . . . ?
C3 Ru1 C7 C6 -101.2(2) . . . . ?
C2 Ru1 C7 C6 -132.4(3) . . . . ?
C4 Ru1 C7 C6 -63.57(19) . . . . ?
C5 Ru1 C7 C6 -28.40(18) . . . . ?
I1 Ru1 C7 C6 48.2(2) . . . . ?
C11 Ru1 C7 C2 -25.9(3) . . . . ?
C16 Ru1 C7 C2 -91.61(19) . . . . ?
C3 Ru1 C7 C2 31.21(18) . . . . ?
C6 Ru1 C7 C2 132.4(3) . . . . ?
C4 Ru1 C7 C2 68.81(19) . . . . ?
C5 Ru1 C7 C2 104.0(2) . . . . ?
I1 Ru1 C7 C2 -179.39(15) . . . . ?
C4 C5 C8 C9 -25.8(5) . . . . ?
C6 C5 C8 C9 156.5(4) . . . . ?
Ru1 C5 C8 C9 68.7(5) . . . . ?
C4 C5 C8 C10 99.1(4) . . . . ?
C6 C5 C8 C10 -78.6(4) . . . . ?
Ru1 C5 C8 C10 -166.4(3) . . . . ?
C13 N2 C11 N1 0.1(3) . . . . ?
C15 N2 C11 N1 178.4(2) . . . . ?
C13 N2 C11 Ru1 -179.6(2) . . . . ?
C15 N2 C11 Ru1 -1.3(4) . . . . ?
C12 N1 C11 N2 -0.4(3) . . . . ?
C14 N1 C11 N2 -177.4(3) . . . . ?
C12 N1 C11 Ru1 179.3(2) . . . . ?
C14 N1 C11 Ru1 2.2(5) . . . . ?
C16 Ru1 C11 N2 3.7(2) . . . . ?
C3 Ru1 C11 N2 -116.5(2) . . . . ?
C2 Ru1 C11 N2 -82.6(2) . . . . ?
C7 Ru1 C11 N2 -65.4(3) . . . . ?
C6 Ru1 C11 N2 -176.0(4) . . . . ?
C4 Ru1 C11 N2 -153.2(2) . . . . ?
C5 Ru1 C11 N2 -179.09(19) . . . . ?
I1 Ru1 C11 N2 91.8(2) . . . . ?
C16 Ru1 C11 N1 -176.0(3) . . . . ?
C3 Ru1 C11 N1 63.9(3) . . . . ?
C2 Ru1 C11 N1 97.8(3) . . . . ?
C7 Ru1 C11 N1 115.0(3) . . . . ?
C6 Ru1 C11 N1 4.4(7) . . . . ?
C4 Ru1 C11 N1 27.2(3) . . . . ?
C5 Ru1 C11 N1 1.3(4) . . . . ?
I1 Ru1 C11 N1 -87.8(3) . . . . ?
C11 N1 C12 C13 0.5(4) . . . . ?
C14 N1 C12 C13 177.6(3) . . . . ?
N1 C12 C13 N2 -0.4(4) . . . . ?
C11 N2 C13 C12 0.2(4) . . . . ?
C15 N2 C13 C12 -177.9(3) . . . . ?
C11 N2 C15 C18 -122.5(3) . . . . ?
C13 N2 C15 C18 55.4(4) . . . . ?
C11 N2 C15 C17 117.6(3) . . . . ?
C13 N2 C15 C17 -64.4(4) . . . . ?
C11 N2 C15 C16 -3.1(4) . . . . ?
C13 N2 C15 C16 174.9(3) . . . . ?
N2 C15 C16 Ru1 5.9(3) . . . . ?
C18 C15 C16 Ru1 123.0(3) . . . . ?
C17 C15 C16 Ru1 -112.0(3) . . . . ?
C11 Ru1 C16 C15 -5.3(2) . . . . ?
C3 Ru1 C16 C15 83.3(3) . . . . ?
C2 Ru1 C16 C15 109.6(3) . . . . ?
C7 Ru1 C16 C15 147.4(3) . . . . ?
C6 Ru1 C16 C15 174.7(2) . . . . ?
C4 Ru1 C16 C15 88.9(4) . . . . ?
C5 Ru1 C16 C15 179.3(2) . . . . ?
I1 Ru1 C16 C15 -92.7(2) . . . . ?
