#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:20:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180008 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/02/7030222.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_7030222
loop_
_publ_author_name
'Carmona, Daniel'
'Viguri, Fernando'
'Pilar Lamata, M.'
'Ferrer, Joaquina'
'Bardají, Elisa'
'Lahoz, Fernando J.'
'García-Orduña, Pilar'
'Oro, Luis A.'
_publ_section_title
;
 Ruthenium amino carboxylate complexes as asymmetric hydrogen transfer
 catalysts.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10298
_journal_page_last               10308
_journal_paper_doi               10.1039/c2dt30976a
_journal_volume                  41
_journal_year                    2012
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C51 H78 N3 O6 Ru3,3(B F4),3(C3 H6 O)'
_chemical_formula_sum            'C60 H96 B3 F12 N3 O9 Ru3'
_chemical_formula_weight         1567.04
_chemical_name_systematic
;
?
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   19.161(3)
_cell_length_b                   19.161(3)
_cell_length_c                   10.4784(14)
_cell_measurement_reflns_used    5667
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      2.29
_cell_volume                     3331.7(9)
_computing_cell_refinement       'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'APEX2 v. 2008.4 (Bruker AXS, 2008)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  ENCIFER
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       'ω rotations with narrow frames'
_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  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            21325
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.13
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS: Area-Detector Absorption Correction. (1996) Bruker-AXS
within APEX2 package.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.129
_refine_diff_density_max         2.134
_refine_diff_density_min         -2.311
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4929
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.199
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0890
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0373P)²+23.4217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1784
_refine_ls_wR_factor_ref         0.1839
_reflns_number_gt                4289
_reflns_number_total             4929
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30976a.txt
_cod_data_source_block           compnd_8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        3331.6(8)
_cod_original_sg_symbol_H-M      P63
_cod_database_code               7030222
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z+1/2'
'y, -x+y, z+1/2'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, 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
Ru Ru 0.18835(4) 0.70620(4) 0.99033(13) 0.03448(19) Uani 1 1 d .
O1 O 0.3164(3) 0.7591(3) 0.9977(9) 0.0369(13) Uani 1 1 d .
O2 O 0.1986(4) 0.6223(4) 0.8705(6) 0.0303(13) Uani 1 1 d .
N1 N 0.2256(5) 0.7711(5) 0.8134(7) 0.0299(16) Uani 1 1 d .
H1 H 0.1893 0.7385 0.7512 0.036 Uiso 1 1 calc R
C1 C 0.1789(6) 0.7473(7) 1.1782(9) 0.039(2) Uani 1 1 d .
C2 C 0.1371(6) 0.7722(7) 1.0948(10) 0.044(3) Uani 1 1 d .
C3 C 0.0792(6) 0.7129(7) 1.0084(11) 0.050(3) Uani 1 1 d .
C4 C 0.0577(6) 0.6316(6) 1.0141(9) 0.041(3) Uani 1 1 d .
C5 C 0.0960(5) 0.6074(7) 1.1071(9) 0.039(2) Uani 1 1 d .
C6 C 0.1563(6) 0.6640(6) 1.1882(9) 0.035(2) Uani 1 1 d .
C7 C 0.2435(7) 0.8105(7) 1.2625(10) 0.044(2) Uani 1 1 d .
H7A H 0.2202 0.8113 1.3454 0.066 Uiso 1 1 calc R
H7B H 0.2656 0.8635 1.2219 0.066 Uiso 1 1 calc R
H7C H 0.2867 0.7978 1.2750 0.066 Uiso 1 1 calc R
C8 C 0.1532(9) 0.8570(8) 1.0981(12) 0.061(3) Uani 1 1 d .
H8A H 0.1529 0.8730 1.1868 0.091 Uiso 1 1 calc R
H8B H 0.1113 0.8606 1.0498 0.091 Uiso 1 1 calc R
H8C H 0.2060 0.8929 1.0599 0.091 Uiso 1 1 calc R
C9 C 0.0347(8) 0.7386(10) 0.9110(11) 0.069(4) Uani 1 1 d .
H9A H 0.0309 0.7128 0.8285 0.103 Uiso 1 1 calc R
H9B H 0.0648 0.7973 0.9007 0.103 Uiso 1 1 calc R
H9C H -0.0196 0.7218 0.9426 0.103 Uiso 1 1 calc R
C10 C -0.0012(6) 0.5724(8) 0.9192(11) 0.060(3) Uani 1 1 d .
H10A H -0.0510 0.5748 0.9209 0.089 Uiso 1 1 calc R
H10B H -0.0131 0.5178 0.9415 0.089 Uiso 1 1 calc R
H10C H 0.0224 0.5860 0.8335 0.089 Uiso 1 1 calc R
C11 C 0.0727(5) 0.5205(6) 1.1102(10) 0.042(3) Uani 1 1 d .
H11A H 0.1084 0.5132 1.1688 0.063 Uiso 1 1 calc R
H11B H 0.0776 0.5031 1.0244 0.063 Uiso 1 1 calc R
H11C H 0.0168 0.4883 1.1396 0.063 Uiso 1 1 calc R
C12 C 0.1979(6) 0.6381(7) 1.2847(9) 0.039(2) Uani 1 1 d .
H12A H 0.1573 0.5954 1.3390 0.059 Uiso 1 1 calc R
H12B H 0.2341 0.6844 1.3377 0.059 Uiso 1 1 calc R
H12C H 0.2290 0.6178 1.2398 0.059 Uiso 1 1 calc R
C13 C 0.3514(5) 0.7801(5) 0.8939(8) 0.0278(18) Uani 1 1 d .
C14 C 0.3069(6) 0.7845(7) 0.7760(9) 0.040(2) Uani 1 1 d .
H14 H 0.3000 0.7418 0.7140 0.048 Uiso 1 1 calc R
C15 C 0.2329(9) 0.8516(7) 0.8024(12) 0.058(3) Uani 1 1 d .
H15A H 0.2562 0.8834 0.8812 0.070 Uiso 1 1 calc R
H15B H 0.1797 0.8467 0.7866 0.070 Uiso 1 1 calc R
C16 C 0.2885(8) 0.8908(7) 0.6902(11) 0.056(3) Uani 1 1 d .
H16A H 0.2598 0.8697 0.6083 0.067 Uiso 1 1 calc R
H16B H 0.3124 0.9500 0.6919 0.067 Uiso 1 1 calc R
C17 C 0.3513(8) 0.8676(8) 0.7094(12) 0.065(4) Uani 1 1 d .
H17A H 0.3956 0.9075 0.7638 0.078 Uiso 1 1 calc R
H17B H 0.3740 0.8637 0.6266 0.078 Uiso 1 1 calc R
B B 0.0756(9) 0.6830(12) 0.5315(14) 0.066(5) Uani 1 1 d .
F1 F 0.0503(5) 0.6446(6) 0.4234(7) 0.086(3) Uani 1 1 d .
F2 F 0.1189(6) 0.7688(5) 0.5121(14) 0.123(4) Uani 1 1 d .
F3 F 0.0109(5) 0.6729(5) 0.6088(7) 0.080(2) Uani 1 1 d .
F4 F 0.1239(6) 0.6687(6) 0.6026(11) 0.108(4) Uani 1 1 d .
O3 O -0.1001(14) 0.8388(15) 1.102(2) 0.208(9) Uiso 1 1 d D
C20 C -0.0829(14) 0.8521(16) 0.987(2) 0.167(9) Uiso 1 1 d D
C21 C -0.1441(13) 0.8305(17) 0.876(3) 0.153(10) Uiso 1 1 d D
C22 C 0.0044(13) 0.8906(14) 0.961(3) 0.148(9) Uiso 1 1 d 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'
B B 0.0013 0.0007 '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'
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
O2 Ru O1 82.1(3) . .
O2 Ru N1 78.4(3) . .
O1 Ru N1 77.7(3) . .
O2 Ru C1 150.5(3) . .
O1 Ru C1 94.6(4) . .
N1 Ru C1 129.8(4) . .
O2 Ru C3 123.6(4) . .
O1 Ru C3 151.9(4) . .
N1 Ru C3 95.3(4) . .
C1 Ru C3 68.9(4) . .
O2 Ru C4 94.6(3) . .
O1 Ru C4 166.5(3) . .
N1 Ru C4 114.6(3) . .
C1 Ru C4 81.8(4) . .
C3 Ru C4 37.5(4) . .
O2 Ru C6 113.2(3) . .
O1 Ru C6 100.6(3) . .
N1 Ru C6 168.1(4) . .
C1 Ru C6 38.4(4) . .
C3 Ru C6 80.7(4) . .
C4 Ru C6 68.6(4) . .
O2 Ru C5 90.9(3) . .
O1 Ru C5 128.7(3) . .
N1 Ru C5 150.3(3) . .
C1 Ru C5 68.3(4) . .
C3 Ru C5 67.6(4) . .
C4 Ru C5 37.9(4) . .
C6 Ru C5 37.3(4) . .
O2 Ru C2 161.7(3) . .
O1 Ru C2 116.0(4) . .
N1 Ru C2 102.0(4) . .
C1 Ru C2 37.6(4) . .
C3 Ru C2 38.2(4) . .
C4 Ru C2 68.4(4) . .
C6 Ru C2 68.0(4) . .
C5 Ru C2 79.8(4) . .
C13 O1 Ru 115.5(7) . .
C13 O2 Ru 131.4(6) 4_665 .
C15 N1 C14 104.6(9) . .
C15 N1 Ru 120.1(6) . .
C14 N1 Ru 109.9(5) . .
C15 N1 H1 107.2 . .
C14 N1 H1 107.2 . .
Ru N1 H1 107.2 . .
C2 C1 C6 120.8(10) . .
C2 C1 C7 117.7(10) . .
C6 C1 C7 121.4(9) . .
C2 C1 Ru 74.1(6) . .
C6 C1 Ru 72.2(6) . .
C7 C1 Ru 129.8(7) . .
C1 C2 C3 117.6(10) . .
C1 C2 C8 120.4(10) . .
C3 C2 C8 122.0(10) . .
C1 C2 Ru 68.3(6) . .
C3 C2 Ru 68.3(6) . .
C8 C2 Ru 135.7(8) . .
C4 C3 C2 122.1(10) . .
C4 C3 C9 118.5(11) . .
C2 C3 C9 119.3(11) . .
C4 C3 Ru 72.1(6) . .
C2 C3 Ru 73.5(6) . .
C9 C3 Ru 131.1(8) . .
C3 C4 C5 118.5(10) . .
C3 C4 C10 120.2(10) . .
C5 C4 C10 121.2(10) . .
C3 C4 Ru 70.4(6) . .
C5 C4 Ru 71.6(5) . .
C10 C4 Ru 126.7(7) . .
C6 C5 C4 121.2(10) . .
C6 C5 C11 121.3(9) . .
C4 C5 C11 117.5(9) . .
C6 C5 Ru 71.0(5) . .
C4 C5 Ru 70.4(6) . .
C11 C5 Ru 129.3(6) . .
C5 C6 C1 119.3(9) . .
C5 C6 C12 120.9(10) . .
C1 C6 C12 119.8(9) . .
C5 C6 Ru 71.7(5) . .
C1 C6 Ru 69.4(5) . .
C12 C6 Ru 130.8(6) . .
C1 C7 H7A 109.5 . .
C1 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C1 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 H8A 109.5 . .
C2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C3 C9 H9A 109.5 . .
C3 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C3 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C4 C10 H10A 109.5 . .
C4 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C4 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C5 C11 H11A 109.5 . .
C5 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C5 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C6 C12 H12A 109.5 . .
C6 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C6 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O1 C13 O2 127.4(9) . 5_565
O1 C13 C14 120.3(8) . .
O2 C13 C14 112.3(8) 5_565 .
N1 C14 C13 109.9(7) . .
N1 C14 C17 106.5(9) . .
C13 C14 C17 112.8(9) . .
N1 C14 H14 109.2 . .
C13 C14 H14 109.2 . .
C17 C14 H14 109.2 . .
N1 C15 C16 104.7(10) . .
N1 C15 H15A 110.8 . .
C16 C15 H15A 110.8 . .
N1 C15 H15B 110.8 . .
C16 C15 H15B 110.8 . .
H15A C15 H15B 108.9 . .
C17 C16 C15 102.8(10) . .
C17 C16 H16A 111.2 . .
C15 C16 H16A 111.2 . .
C17 C16 H16B 111.2 . .
C15 C16 H16B 111.2 . .
H16A C16 H16B 109.1 . .
C16 C17 C14 104.9(10) . .
C16 C17 H17A 110.8 . .
C14 C17 H17A 110.8 . .
C16 C17 H17B 110.8 . .
C14 C17 H17B 110.8 . .
H17A C17 H17B 108.8 . .
F1 B F4 118.4(18) . .
F1 B F3 111.5(13) . .
F4 B F3 107.8(12) . .
F1 B F2 111.2(11) . .
F4 B F2 104.7(14) . .
F3 B F2 101.6(15) . .
O3 C20 C22 113(2) . .
O3 C20 C21 126(2) . .
C22 C20 C21 121.1(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru O2 2.124(6) .
Ru O1 2.137(6) .
Ru N1 2.146(7) .
Ru C1 2.161(10) .
Ru C3 2.168(11) .
Ru C4 2.190(9) .
Ru C6 2.198(9) .
Ru C5 2.206(10) .
Ru C2 2.236(11) .
O1 C13 1.234(12) .
O2 C13 1.258(10) 4_665
N1 C15 1.482(14) .
N1 C14 1.500(12) .
N1 H1 0.9300 .
C1 C2 1.419(15) .
C1 C6 1.433(15) .
C1 C7 1.511(14) .
C2 C3 1.443(16) .
C2 C8 1.495(16) .
C3 C4 1.400(15) .
C3 C9 1.558(16) .
C4 C5 1.429(14) .
C4 C10 1.506(15) .
C5 C6 1.408(14) .
C5 C11 1.492(15) .
C6 C12 1.516(13) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 O2 1.258(10) 5_565
C13 C14 1.527(13) .
C14 C17 1.546(15) .
C14 H14 1.0000 .
C15 C16 1.510(16) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 C17 1.489(18) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
B F1 1.304(19) .
B F4 1.318(17) .
B F3 1.412(16) .
B F2 1.438(19) .
O3 C20 1.252(18) .
C20 C22 1.476(17) .
C20 C21 1.551(17) .
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_4
O2 Ru O1 C13 59.4(6) . .
N1 Ru O1 C13 -20.3(6) . .
C1 Ru O1 C13 -150.1(6) . .
C3 Ru O1 C13 -98.2(10) . .
C4 Ru O1 C13 136.0(14) . .
C6 Ru O1 C13 171.6(6) . .
C5 Ru O1 C13 144.2(6) . .
C2 Ru O1 C13 -117.8(7) . .
O1 Ru O2 C13 67.1(8) . 4_665
N1 Ru O2 C13 146.0(8) . 4_665
C1 Ru O2 C13 -18.2(11) . 4_665
C3 Ru O2 C13 -125.4(8) . 4_665
C4 Ru O2 C13 -99.8(8) . 4_665
C6 Ru O2 C13 -31.1(8) . 4_665
C5 Ru O2 C13 -61.9(8) . 4_665
C2 Ru O2 C13 -120.9(12) . 4_665
O2 Ru N1 C15 177.1(9) . .
O1 Ru N1 C15 -98.6(9) . .
C1 Ru N1 C15 -13.0(11) . .
C3 Ru N1 C15 53.8(9) . .
C4 Ru N1 C15 87.3(9) . .
C6 Ru N1 C15 -16(2) . .
C5 Ru N1 C15 106.1(10) . .
C2 Ru N1 C15 15.7(9) . .
O2 Ru N1 C14 -61.6(6) . .
O1 Ru N1 C14 22.7(6) . .
C1 Ru N1 C14 108.3(7) . .
C3 Ru N1 C14 175.1(7) . .
C4 Ru N1 C14 -151.4(7) . .
C6 Ru N1 C14 105.4(16) . .
C5 Ru N1 C14 -132.6(8) . .
C2 Ru N1 C14 137.0(7) . .
O2 Ru C1 C2 -149.9(6) . .
O1 Ru C1 C2 128.1(6) . .
N1 Ru C1 C2 50.3(8) . .
C3 Ru C1 C2 -28.5(6) . .
C4 Ru C1 C2 -65.0(6) . .
C6 Ru C1 C2 -130.6(9) . .
C5 Ru C1 C2 -101.9(7) . .
O2 Ru C1 C6 -19.3(10) . .
O1 Ru C1 C6 -101.3(5) . .
N1 Ru C1 C6 -179.0(5) . .
C3 Ru C1 C6 102.1(6) . .
C4 Ru C1 C6 65.6(6) . .
C5 Ru C1 C6 28.8(5) . .
C2 Ru C1 C6 130.6(9) . .
O2 Ru C1 C7 97.1(11) . .
O1 Ru C1 C7 15.1(10) . .
N1 Ru C1 C7 -62.6(11) . .
C3 Ru C1 C7 -141.5(11) . .
C4 Ru C1 C7 -178.0(11) . .
C6 Ru C1 C7 116.4(12) . .
C5 Ru C1 C7 145.2(11) . .
C2 Ru C1 C7 -113.0(13) . .
C6 C1 C2 C3 -8.3(14) . .
C7 C1 C2 C3 176.0(9) . .
Ru C1 C2 C3 49.0(8) . .
C6 C1 C2 C8 171.4(10) . .
C7 C1 C2 C8 -4.2(15) . .
Ru C1 C2 C8 -131.3(10) . .
C6 C1 C2 Ru -57.3(8) . .
C7 C1 C2 Ru 127.0(9) . .
O2 Ru C2 C1 128.0(10) . .
O1 Ru C2 C1 -60.8(7) . .
N1 Ru C2 C1 -142.8(6) . .
C3 Ru C2 C1 134.0(9) . .
C4 Ru C2 C1 105.2(7) . .
C6 Ru C2 C1 30.5(6) . .
C5 Ru C2 C1 67.5(6) . .
O2 Ru C2 C3 -5.9(14) . .
O1 Ru C2 C3 165.2(6) . .
N1 Ru C2 C3 83.2(6) . .
C1 Ru C2 C3 -134.0(9) . .
C4 Ru C2 C3 -28.7(6) . .
C6 Ru C2 C3 -103.4(7) . .
C5 Ru C2 C3 -66.5(6) . .
O2 Ru C2 C8 -120.0(13) . .
O1 Ru C2 C8 51.1(13) . .
N1 Ru C2 C8 -30.9(12) . .
C1 Ru C2 C8 111.9(14) . .
C3 Ru C2 C8 -114.1(14) . .
C4 Ru C2 C8 -142.8(13) . .
C6 Ru C2 C8 142.5(13) . .
C5 Ru C2 C8 179.4(12) . .
C1 C2 C3 C4 6.6(15) . .
C8 C2 C3 C4 -173.1(10) . .
Ru C2 C3 C4 55.6(9) . .
C1 C2 C3 C9 -177.3(9) . .
C8 C2 C3 C9 2.9(16) . .
Ru C2 C3 C9 -128.3(10) . .
C1 C2 C3 Ru -49.0(8) . .
C8 C2 C3 Ru 131.3(10) . .
O2 Ru C3 C4 45.0(7) . .
O1 Ru C3 C4 -161.8(7) . .
N1 Ru C3 C4 124.6(6) . .
C1 Ru C3 C4 -104.6(7) . .
C6 Ru C3 C4 -66.7(6) . .
C5 Ru C3 C4 -30.3(6) . .
C2 Ru C3 C4 -132.7(9) . .
O2 Ru C3 C2 177.8(5) . .
O1 Ru C3 C2 -29.1(12) . .
N1 Ru C3 C2 -102.7(6) . .
C1 Ru C3 C2 28.1(6) . .
C4 Ru C3 C2 132.7(9) . .
C6 Ru C3 C2 66.0(6) . .
C5 Ru C3 C2 102.4(7) . .
O2 Ru C3 C9 -67.5(13) . .
O1 Ru C3 C9 85.6(15) . .
N1 Ru C3 C9 12.1(13) . .
C1 Ru C3 C9 142.9(13) . .
C4 Ru C3 C9 -112.5(15) . .
C6 Ru C3 C9 -179.2(13) . .
C5 Ru C3 C9 -142.8(14) . .
C2 Ru C3 C9 114.8(14) . .
C2 C3 C4 C5 -1.3(15) . .
C9 C3 C4 C5 -177.3(9) . .
Ru C3 C4 C5 55.0(8) . .
C2 C3 C4 C10 -178.1(10) . .
C9 C3 C4 C10 5.9(15) . .
Ru C3 C4 C10 -121.8(9) . .
C2 C3 C4 Ru -56.2(9) . .
C9 C3 C4 Ru 127.7(10) . .
O2 Ru C4 C3 -143.7(6) . .
O1 Ru C4 C3 141.1(14) . .
N1 Ru C4 C3 -64.4(7) . .
C1 Ru C4 C3 65.8(7) . .
C6 Ru C4 C3 103.2(7) . .
C5 Ru C4 C3 130.7(9) . .
C2 Ru C4 C3 29.3(7) . .
O2 Ru C4 C5 85.6(6) . .
O1 Ru C4 C5 10.4(18) . .
N1 Ru C4 C5 164.9(5) . .
C1 Ru C4 C5 -64.9(6) . .
C3 Ru C4 C5 -130.7(9) . .
C6 Ru C4 C5 -27.5(6) . .
C2 Ru C4 C5 -101.4(7) . .
O2 Ru C4 C10 -30.2(10) . .
O1 Ru C4 C10 -105.3(16) . .
N1 Ru C4 C10 49.2(11) . .
C1 Ru C4 C10 179.3(11) . .
C3 Ru C4 C10 113.6(12) . .
C6 Ru C4 C10 -143.3(11) . .
C5 Ru C4 C10 -115.7(12) . .
C2 Ru C4 C10 142.8(11) . .
C3 C4 C5 C6 -2.6(13) . .
C10 C4 C5 C6 174.2(9) . .
Ru C4 C5 C6 51.8(8) . .
C3 C4 C5 C11 -179.3(9) . .
C10 C4 C5 C11 -2.6(13) . .
Ru C4 C5 C11 -124.9(8) . .
C3 C4 C5 Ru -54.4(8) . .
C10 C4 C5 Ru 122.4(9) . .
O2 Ru C5 C6 128.9(6) . .
O1 Ru C5 C6 48.4(7) . .
N1 Ru C5 C6 -163.3(6) . .
C1 Ru C5 C6 -29.5(6) . .
C3 Ru C5 C6 -104.8(7) . .
C4 Ru C5 C6 -134.7(9) . .
C2 Ru C5 C6 -66.9(6) . .
O2 Ru C5 C4 -96.3(6) . .
O1 Ru C5 C4 -176.9(5) . .
N1 Ru C5 C4 -28.6(10) . .
C1 Ru C5 C4 105.2(7) . .
C3 Ru C5 C4 29.9(6) . .
C6 Ru C5 C4 134.7(9) . .
C2 Ru C5 C4 67.8(6) . .
O2 Ru C5 C11 13.6(9) . .
O1 Ru C5 C11 -67.0(10) . .
N1 Ru C5 C11 81.4(11) . .
C1 Ru C5 C11 -144.9(10) . .
C3 Ru C5 C11 139.9(10) . .
C4 Ru C5 C11 109.9(11) . .
C6 Ru C5 C11 -115.3(11) . .
C2 Ru C5 C11 177.7(10) . .
C4 C5 C6 C1 0.9(13) . .
C11 C5 C6 C1 177.5(8) . .
Ru C5 C6 C1 52.4(8) . .
C4 C5 C6 C12 -178.7(8) . .
C11 C5 C6 C12 -2.1(13) . .
Ru C5 C6 C12 -127.2(8) . .
C4 C5 C6 Ru -51.5(8) . .
C11 C5 C6 Ru 125.1(8) . .
C2 C1 C6 C5 4.7(14) . .
C7 C1 C6 C5 -179.8(9) . .
Ru C1 C6 C5 -53.4(8) . .
C2 C1 C6 C12 -175.7(9) . .
C7 C1 C6 C12 -0.2(14) . .
Ru C1 C6 C12 126.2(8) . .
C2 C1 C6 Ru 58.2(8) . .
C7 C1 C6 Ru -126.3(9) . .
O2 Ru C6 C5 -57.8(6) . .
O1 Ru C6 C5 -143.6(6) . .
N1 Ru C6 C5 136.0(15) . .
C1 Ru C6 C5 132.4(9) . .
C3 Ru C6 C5 64.9(6) . .
C4 Ru C6 C5 28.0(6) . .
C2 Ru C6 C5 102.5(7) . .
O2 Ru C6 C1 169.8(5) . .
O1 Ru C6 C1 84.0(6) . .
N1 Ru C6 C1 3.6(18) . .
C3 Ru C6 C1 -67.5(6) . .
C4 Ru C6 C1 -104.4(6) . .
C5 Ru C6 C1 -132.4(9) . .
C2 Ru C6 C1 -30.0(6) . .
O2 Ru C6 C12 57.6(10) . .
O1 Ru C6 C12 -28.2(10) . .
N1 Ru C6 C12 -108.6(17) . .
C1 Ru C6 C12 -112.2(11) . .
C3 Ru C6 C12 -179.7(10) . .
C4 Ru C6 C12 143.4(11) . .
C5 Ru C6 C12 115.4(12) . .
C2 Ru C6 C12 -142.2(10) . .
Ru O1 C13 O2 -168.8(7) . 5_565
Ru O1 C13 C14 13.0(10) . .
C15 N1 C14 C13 107.2(9) . .
Ru N1 C14 C13 -23.0(9) . .
C15 N1 C14 C17 -15.2(11) . .
Ru N1 C14 C17 -145.4(7) . .
O1 C13 C14 N1 7.3(12) . .
O2 C13 C14 N1 -171.2(8) 5_565 .
O1 C13 C14 C17 125.9(10) . .
O2 C13 C14 C17 -52.5(12) 5_565 .
C14 N1 C15 C16 35.0(12) . .
Ru N1 C15 C16 158.8(8) . .
N1 C15 C16 C17 -41.5(13) . .
C15 C16 C17 C14 31.0(13) . .
N1 C14 C17 C16 -10.2(12) . .
C13 C14 C17 C16 -130.8(10) . .
