#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/20/4322099.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_4322099
loop_
_publ_author_name
'Matti Haukka'
'Pipsa Hirva'
'Saija Luukkanen'
'Mirja Kallinen'
'Markku Ahlgrén'
'Tapani A. Pakkanen'
_publ_contact_author
;
        Matti Haukka
        Department of Chemistry
        University of Joensuu
        PO Box 111, FIN-80101
        Finland
;
_publ_contact_author_email       matti.haukka@joensuu.fi
_publ_contact_author_fax         358-13-2513344
_publ_contact_author_phone       358-13-2513345
_publ_section_title
;
 Reactions of Ruthenium Bipyridine Catalyst Precursors: Synthetic,
 Structural, and Theoretical Studies on Ruthenium Mono(bipyridine)
 Carbonyls in Ethylene Glycol Solutions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3182
_journal_page_last               3189
_journal_paper_doi               10.1021/ic981266y
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C15.5 H14.5 Cl N2 O5.5 Ru'
_chemical_formula_weight         453.31
_chemical_name_common            Ru(bpy)(CO)2Cl(C(O)OCH2CH2OH).1/4(HOCH2CH2OH)
_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                 112.01(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   27.889(3)
_cell_length_b                   10.270(2)
_cell_length_c                   26.563(2)
_cell_measurement_temperature    293(2)
_cell_volume                     7054(2)
_computing_cell_refinement       'Denzo/Scalepack (Otwinowski, Minor, 1997)'
_computing_data_collection       'kcd (Nonius B.V., 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski, Minor, 1997)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       phi/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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0816
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25676
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    1.071
_exptl_crystal_colour            'Pale yellow (nearly colourless)'
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.000033(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.773
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         6204
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.773
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0275
_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)+(0.0059P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0489
_reflns_number_gt                3798
_reflns_number_total             6204
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic981266y_2.cif
_cod_data_source_block           Ru(bpy)(CO)2Cl(C(O)OCH2CH2OH).1/4(HOCH2CH2OH)
_cod_original_cell_volume        7053.7(17)
_cod_original_formula_sum        'C15.50 H14.50 Cl N2 O5.50 Ru'
_cod_database_code               4322099
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
Ru Ru 0.373497(9) 0.79127(3) -0.104580(12) 0.04115(9) Uani 1 1 d . . .
Cl1 Cl 0.36807(3) 1.03486(8) -0.10252(4) 0.0498(2) Uani 1 1 d . . .
C1 C 0.33414(13) 0.7761(3) -0.17904(16) 0.0547(10) Uani 1 1 d . . .
O1 O 0.30997(10) 0.7637(2) -0.22378(11) 0.0855(9) Uani 1 1 d . . .
C2 C 0.31275(12) 0.7620(3) -0.09202(15) 0.0542(11) Uani 1 1 d . . .
O2 O 0.27615(9) 0.7431(3) -0.08375(12) 0.0885(10) Uani 1 1 d . . .
N1 N 0.42234(9) 0.8032(2) -0.02158(11) 0.0412(7) Uani 1 1 d . . .
N2 N 0.44736(10) 0.8185(2) -0.10842(14) 0.0507(8) Uani 1 1 d . . .
C10 C 0.40692(13) 0.7988(3) 0.02025(16) 0.0540(10) Uani 1 1 d . . .
H10 H 0.3718 0.7907 0.0133 0.065 Uiso 1 1 calc R . .
C11 C 0.44105(17) 0.8058(3) 0.07332(17) 0.0722(12) Uani 1 1 d . . .
H11 H 0.4293 0.8030 0.1018 0.087 Uiso 1 1 calc R . .
C12 C 0.49241(18) 0.8168(4) 0.08310(19) 0.0806(14) Uani 1 1 d . . .
H12 H 0.5161 0.8207 0.1187 0.097 Uiso 1 1 calc R . .
C13 C 0.50939(14) 0.8221(3) 0.04127(19) 0.0663(12) Uani 1 1 d . . .
H13 H 0.5445 0.8295 0.0480 0.080 Uiso 1 1 calc R . .
C14 C 0.47333(12) 0.8163(3) -0.01159(16) 0.0473(10) Uani 1 1 d . . .
C15 C 0.48701(13) 0.8265(3) -0.05928(18) 0.0520(11) Uani 1 1 d . . .
C16 C 0.53750(14) 0.8486(3) -0.0565(2) 0.0790(15) Uani 1 1 d . . .
H16 H 0.5645 0.8581 -0.0230 0.095 Uiso 1 1 calc R . .
C17 C 0.5467(2) 0.8560(4) -0.1038(3) 0.102(2) Uani 1 1 d . . .
H17 H 0.5803 0.8673 -0.1024 0.122 Uiso 1 1 calc R . .
C18 C 0.5066(2) 0.8467(4) -0.1529(2) 0.0911(17) Uani 1 1 d . . .
H18 H 0.5124 0.8531 -0.1850 0.109 Uiso 1 1 calc R . .
C19 C 0.45702(16) 0.8276(3) -0.15392(19) 0.0725(13) Uani 1 1 d . . .
H19 H 0.4297 0.8210 -0.1873 0.087 Uiso 1 1 calc R . .
C5 C 0.38613(12) 0.5949(3) -0.10231(13) 0.0389(9) Uani 1 1 d . . .
O51 O 0.42506(8) 0.5401(2) -0.07873(9) 0.0522(6) Uani 1 1 d . . .
O52 O 0.34295(8) 0.5269(2) -0.13308(10) 0.0650(7) Uani 1 1 d . . .
C51 C 0.34798(12) 0.3860(3) -0.13757(15) 0.0590(11) Uani 1 1 d . . .
H51B H 0.3643 0.3473 -0.1019 0.071 Uiso 1 1 calc R . .
H51A H 0.3688 0.3664 -0.1588 0.071 Uiso 1 1 calc R . .
C52 C 0.29408(12) 0.3343(3) -0.16527(14) 0.0507(10) Uani 1 1 d . . .
H52A H 0.2767 0.3822 -0.1986 0.061 Uiso 1 1 calc R . .
H52B H 0.2956 0.2434 -0.1745 0.061 Uiso 1 1 calc R . .
O53 O 0.26606(9) 0.3464(2) -0.13110(11) 0.0832(9) Uani 1 1 d . . .
H53 H 0.2858 0.3385 -0.0994 0.125 Uiso 1 1 calc R . .
RuB Ru 0.345292(9) 0.46441(3) 0.160806(11) 0.03790(9) Uani 1 1 d . . .
Cl1B Cl 0.35343(3) 0.22069(8) 0.16381(4) 0.0578(3) Uani 1 1 d . . .
C1B C 0.39572(13) 0.4754(4) 0.23074(16) 0.0563(10) Uani 1 1 d . . .
O1B O 0.42616(10) 0.4764(3) 0.27405(12) 0.1051(11) Uani 1 1 d . . .
C2B C 0.29553(12) 0.4768(3) 0.19183(14) 0.0438(9) Uani 1 1 d . . .
O2B O 0.26427(9) 0.4898(2) 0.20977(10) 0.0666(8) Uani 1 1 d . . .
N1B N 0.29238(9) 0.4466(2) 0.08036(10) 0.0384(7) Uani 1 1 d . . .
N2B N 0.39369(9) 0.4643(2) 0.11593(11) 0.0379(6) Uani 1 1 d . . .
C10B C 0.24062(12) 0.4343(3) 0.06481(15) 0.0507(10) Uani 1 1 d . . .
H10B H 0.2264 0.4312 0.0914 0.061 Uiso 1 1 calc R . .
C11B C 0.20811(13) 0.4262(4) 0.01119(17) 0.0661(12) Uani 1 1 d . . .
H11B H 0.1725 0.4197 0.0017 0.079 Uiso 1 1 calc R . .
C12B C 0.22886(15) 0.4276(4) -0.02821(17) 0.0763(13) Uani 1 1 d . . .
H12B H 0.2076 0.4217 -0.0647 0.092 Uiso 1 1 calc R . .
C13B C 0.28200(13) 0.4381(3) -0.01255(15) 0.0620(11) Uani 1 1 d . . .
H13B H 0.2969 0.4388 -0.0386 0.074 Uiso 1 1 calc R . .
C14B C 0.31256(11) 0.4476(3) 0.04164(13) 0.0404(8) Uani 1 1 d . . .
C15B C 0.36961(11) 0.4581(3) 0.06166(14) 0.0390(8) Uani 1 1 d . . .
C16B C 0.39701(12) 0.4623(3) 0.02781(14) 0.0493(9) Uani 1 1 d . . .
H16B H 0.3798 0.4565 -0.0096 0.059 Uiso 1 1 calc R . .
C17B C 0.45017(14) 0.4752(3) 0.04990(17) 0.0579(10) Uani 1 1 d . . .
H17B H 0.4691 0.4781 0.0276 0.070 Uiso 1 1 calc R . .
C18B C 0.47453(13) 0.4835(3) 0.10484(17) 0.0552(10) Uani 1 1 d . . .
H18B H 0.5102 0.4938 0.1205 0.066 Uiso 1 1 calc R . .
C19B C 0.44554(12) 0.4764(3) 0.13681(15) 0.0477(9) Uani 1 1 d . . .
H19B H 0.4624 0.4801 0.1743 0.057 Uiso 1 1 calc R . .
C5B C 0.34314(11) 0.6621(3) 0.15100(16) 0.0431(9) Uani 1 1 d . . .
O51B O 0.34729(9) 0.7201(2) 0.11356(10) 0.0601(7) Uani 1 1 d . . .
O52B O 0.33602(8) 0.7285(2) 0.19205(10) 0.0583(7) Uani 1 1 d . . .
C51B C 0.33336(14) 0.8703(3) 0.18710(16) 0.0615(11) Uani 1 1 d . . .
H51C H 0.3034 0.8963 0.1557 0.074 Uiso 1 1 calc R . .
H51D H 0.3642 0.9041 0.1831 0.074 Uiso 1 1 calc R . .
C52B C 0.32921(16) 0.9197(4) 0.23743(18) 0.0779(13) Uani 1 1 d . . .
H52C H 0.3216 1.0122 0.2338 0.094 Uiso 1 1 calc R . .
H52D H 0.3011 0.8758 0.2435 0.094 Uiso 1 1 calc R . .
O53B O 0.37627(12) 0.8981(3) 0.28254(12) 0.1000(10) Uani 1 1 d . . .
H53B H 0.3737 0.9275 0.3101 0.150 Uiso 1 1 calc R . .
C9A C 0.0210(4) 0.3358(14) 0.2636(6) 0.123(5) Uiso 0.50 1 d P . .
C9B C -0.0238(5) 0.2521(14) 0.2484(7) 0.156(6) Uiso 0.50 1 d P . .
O9A O 0.0375(3) 0.2389(11) 0.2154(5) 0.106(3) Uiso 0.33 1 d P . .
O9B O 0.0315(4) 0.4512(13) 0.2444(6) 0.166(5) Uiso 0.33 1 d P . .
O9C O 0.0318(5) 0.3490(17) 0.2132(6) 0.166(5) Uiso 0.33 1 d P . .
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'
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
C2 Ru C1 87.90(15) . . ?
C2 Ru C5 89.65(13) . . ?
C1 Ru C5 88.58(14) . . ?
C2 Ru N1 95.50(13) . . ?
C1 Ru N1 176.04(14) . . ?
C5 Ru N1 89.41(11) . . ?
C2 Ru N2 172.81(14) . . ?
C1 Ru N2 98.96(15) . . ?
C5 Ru N2 88.39(11) . . ?
N1 Ru N2 77.57(12) . . ?
C2 Ru Cl1 95.17(10) . . ?
C1 Ru Cl1 95.16(10) . . ?
C5 Ru Cl1 174.00(9) . . ?
N1 Ru Cl1 86.58(7) . . ?
N2 Ru Cl1 86.39(7) . . ?
O1 C1 Ru 178.2(3) . . ?
O2 C2 Ru 179.0(3) . . ?
C10 N1 C14 118.9(3) . . ?
C10 N1 Ru 125.7(2) . . ?
C14 N1 Ru 115.4(2) . . ?
C19 N2 C15 119.8(3) . . ?
C19 N2 Ru 125.6(3) . . ?
C15 N2 Ru 114.6(3) . . ?
N1 C10 C11 122.5(4) . . ?
N1 C10 H10 118.8 . . ?
C11 C10 H10 118.8 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.8(4) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
N1 C14 C13 120.8(4) . . ?
N1 C14 C15 115.8(3) . . ?
C13 C14 C15 123.3(4) . . ?
N2 C15 C16 120.0(4) . . ?
N2 C15 C14 116.5(3) . . ?
C16 C15 C14 123.5(4) . . ?
C17 C16 C15 119.3(5) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.9(5) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 H18 120.5 . . ?
N2 C19 C18 121.9(4) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
O51 C5 O52 120.4(3) . . ?
O51 C5 Ru 127.1(2) . . ?
O52 C5 Ru 112.5(2) . . ?
C5 O52 C51 117.6(2) . . ?
O52 C51 C52 106.3(2) . . ?
O52 C51 H51B 110.5 . . ?
C52 C51 H51B 110.5 . . ?
O52 C51 H51A 110.5 . . ?
C52 C51 H51A 110.5 . . ?
H51B C51 H51A 108.7 . . ?
O53 C52 C51 110.4(3) . . ?
O53 C52 H52A 109.6 . . ?
C51 C52 H52A 109.6 . . ?
O53 C52 H52B 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C52 O53 H53 109.5 . . ?
C2B RuB C1B 87.94(14) . . ?
C2B RuB C5B 89.84(14) . . ?
C1B RuB C5B 92.39(15) . . ?
C2B RuB N1B 95.74(12) . . ?
C1B RuB N1B 176.11(13) . . ?
C5B RuB N1B 88.90(12) . . ?
C2B RuB N2B 171.68(12) . . ?
C1B RuB N2B 99.17(13) . . ?
C5B RuB N2B 85.58(12) . . ?
N1B RuB N2B 77.26(10) . . ?
C2B RuB Cl1B 97.32(10) . . ?
C1B RuB Cl1B 90.20(11) . . ?
C5B RuB Cl1B 172.47(11) . . ?
N1B RuB Cl1B 88.08(7) . . ?
N2B RuB Cl1B 87.03(7) . . ?
O1B C1B RuB 176.9(4) . . ?
O2B C2B RuB 176.9(3) . . ?
C14B N1B C10B 118.2(3) . . ?
C14B N1B RuB 116.21(19) . . ?
C10B N1B RuB 125.6(2) . . ?
C15B N2B C19B 118.3(3) . . ?
C15B N2B RuB 115.94(19) . . ?
C19B N2B RuB 125.7(2) . . ?
N1B C10B C11B 122.5(3) . . ?
N1B C10B H10B 118.8 . . ?
C11B C10B H10B 118.8 . . ?
C12B C11B C10B 119.1(3) . . ?
C12B C11B H11B 120.4 . . ?
C10B C11B H11B 120.4 . . ?
C11B C12B C13B 118.8(4) . . ?
C11B C12B H12B 120.6 . . ?
C13B C12B H12B 120.6 . . ?
C14B C13B C12B 119.6(4) . . ?
C14B C13B H13B 120.2 . . ?
C12B C13B H13B 120.2 . . ?
N1B C14B C13B 121.9(3) . . ?
N1B C14B C15B 115.3(3) . . ?
C13B C14B C15B 122.9(3) . . ?
N2B C15B C16B 121.3(3) . . ?
N2B C15B C14B 115.3(3) . . ?
C16B C15B C14B 123.4(3) . . ?
C17B C16B C15B 119.6(3) . . ?
C17B C16B H16B 120.2 . . ?
C15B C16B H16B 120.2 . . ?
C18B C17B C16B 119.1(3) . . ?
C18B C17B H17B 120.5 . . ?
C16B C17B H17B 120.5 . . ?
C17B C18B C19B 119.0(3) . . ?
C17B C18B H18B 120.5 . . ?
C19B C18B H18B 120.5 . . ?
N2B C19B C18B 122.6(3) . . ?
N2B C19B H19B 118.7 . . ?
C18B C19B H19B 118.7 . . ?
O51B C5B O52B 120.2(3) . . ?
O51B C5B RuB 126.2(3) . . ?
O52B C5B RuB 113.6(3) . . ?
C5B O52B C51B 116.4(3) . . ?
O52B C51B C52B 106.3(3) . . ?
O52B C51B H51C 110.5 . . ?
C52B C51B H51C 110.5 . . ?
O52B C51B H51D 110.5 . . ?
C52B C51B H51D 110.5 . . ?
H51C C51B H51D 108.7 . . ?
O53B C52B C51B 110.4(3) . . ?
O53B C52B H52C 109.6 . . ?
C51B C52B H52C 109.6 . . ?
O53B C52B H52D 109.6 . . ?
C51B C52B H52D 109.6 . . ?
H52C C52B H52D 108.1 . . ?
C52B O53B H53B 109.5 . . ?
C9B C9A C9A 88.9(14) 2 2 ?
C9B C9A O9B 128(2) 2 . ?
C9A C9A O9B 94.5(11) 2 . ?
C9B C9A C9B 61.8(16) 2 . ?
C9A C9A C9B 40.1(7) 2 . ?
O9B C9A C9B 134.2(11) . . ?
C9B C9A O9C 72.8(16) 2 . ?
C9A C9A O9C 86.4(16) 2 . ?
O9B C9A O9C 55.9(10) . . ?
C9B C9A O9C 104.5(13) . . ?
C9B C9A O9C 112(2) 2 2 ?
C9A C9A O9C 55.2(12) 2 2 ?
O9B C9A O9C 112.3(14) . 2 ?
C9B C9A O9C 53.7(7) . 2 ?
O9C C9A O9C 140.3(10) . 2 ?
C9B C9A O9A 34.4(13) 2 . ?
C9A C9A O9A 91.5(14) 2 . ?
O9B C9A O9A 93.8(11) . . ?
C9B C9A O9A 84.2(11) . . ?
O9C C9A O9A 38.9(7) . . ?
O9C C9A O9A 137.7(11) 2 . ?
C9B C9A O9B 136.3(15) 2 2 ?
C9A C9A O9B 47.9(7) 2 2 ?
O9B C9A O9B 70.7(11) . 2 ?
C9B C9A O9B 77.4(7) . 2 ?
O9C C9A O9B 105.1(13) . 2 ?
O9C C9A O9B 43.2(5) 2 2 ?
O9A C9A O9B 132.6(10) . 2 ?
C9A C9B O9A 118.9(19) 2 2 ?
C9A C9B C9B 79.0(15) 2 2 ?
O9A C9B C9B 126(2) 2 2 ?
C9A C9B C9A 51.1(13) 2 . ?
O9A C9B C9A 110.8(13) 2 . ?
C9B C9B C9A 39.2(6) 2 . ?
C9A C9B O9C 70.9(14) 2 2 ?
O9A C9B O9C 48.6(9) 2 2 ?
C9B C9B O9C 111.4(14) 2 2 ?
C9A C9B O9C 75.5(10) . 2 ?
O9C O9A C9B 81.1(12) . 2 ?
O9C O9A C9A 54.8(9) . . ?
C9B O9A C9A 26.7(8) 2 . ?
O9C O9B C9A 66.6(10) . . ?
O9C O9B C9A 67.2(9) . 2 ?
C9A O9B C9A 37.6(8) . 2 ?
O9A O9C O9B 141.2(17) . . ?
O9A O9C C9A 86.3(12) . . ?
O9B O9C C9A 57.6(10) . . ?
O9A O9C C9B 50.3(10) . 2 ?
O9B O9C C9B 93.6(14) . 2 ?
C9A O9C C9B 36.3(8) . 2 ?
O9A O9C C9A 91.4(11) . 2 ?
O9B O9C C9A 69.6(10) . 2 ?
C9A O9C C9A 38.4(9) . 2 ?
C9B O9C C9A 50.8(7) 2 2 ?
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
Ru C2 1.870(4) . ?
Ru C1 1.875(4) . ?
Ru C5 2.045(3) . ?
Ru N1 2.117(3) . ?
Ru N2 2.119(3) . ?
Ru Cl1 2.5081(10) . ?
C1 O1 1.132(4) . ?
C2 O2 1.138(3) . ?
N1 C10 1.334(4) . ?
N1 C14 1.352(3) . ?
N2 C19 1.336(4) . ?
N2 C15 1.361(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.361(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.363(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.457(5) . ?
C15 C16 1.401(4) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C5 O51 1.174(3) . ?
C5 O52 1.366(3) . ?
O52 C51 1.463(3) . ?
C51 C52 1.501(4) . ?
C51 H51B 0.9700 . ?
C51 H51A 0.9700 . ?
C52 O53 1.408(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O53 H53 0.8200 . ?
RuB C2B 1.865(4) . ?
RuB C1B 1.866(4) . ?
RuB C5B 2.045(3) . ?
RuB N1B 2.101(3) . ?
RuB N2B 2.109(2) . ?
RuB Cl1B 2.5118(10) . ?
C1B O1B 1.146(4) . ?
C2B O2B 1.147(3) . ?
N1B C14B 1.345(4) . ?
N1B C10B 1.350(3) . ?
N2B C15B 1.344(4) . ?
N2B C19B 1.346(3) . ?
C10B C11B 1.375(4) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.373(5) . ?
C11B H11B 0.9300 . ?
C12B C13B 1.385(4) . ?
C12B H12B 0.9300 . ?
C13B C14B 1.374(4) . ?
C13B H13B 0.9300 . ?
C14B C15B 1.480(4) . ?
C15B C16B 1.382(4) . ?
C16B C17B 1.381(4) . ?
C16B H16B 0.9300 . ?
C17B C18B 1.362(4) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.376(4) . ?
C18B H18B 0.9300 . ?
C19B H19B 0.9300 . ?
C5B O51B 1.202(4) . ?
C5B O52B 1.362(4) . ?
O52B C51B 1.461(3) . ?
C51B C52B 1.475(5) . ?
C51B H51C 0.9700 . ?
C51B H51D 0.9700 . ?
C52B O53B 1.424(4) . ?
C52B H52C 0.9700 . ?
C52B H52D 0.9700 . ?
O53B H53B 0.8200 . ?
C9A C9B 0.930(16) 2 ?
C9A C9A 1.12(2) 2 ?
C9A O9B 1.365(15) . ?
C9A C9B 1.445(12) . ?
C9A O9C 1.484(18) . ?
C9A O9C 1.80(2) 2 ?
C9A O9A 1.812(18) . ?
C9A O9B 1.835(14) 2 ?
C9B C9A 0.930(16) 2 ?
C9B O9A 1.169(17) 2 ?
C9B C9B 1.30(3) 2 ?
C9B O9C 1.501(19) 2 ?
O9A O9C 1.140(15) . ?
O9A C9B 1.169(17) 2 ?
O9B O9C 1.339(17) . ?
O9B C9A 1.835(14) 2 ?
O9C C9B 1.501(19) 2 ?
O9C C9A 1.80(2) 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
C2 Ru C1 O1 -57(12) . . . . ?
C5 Ru C1 O1 32(12) . . . . ?
N1 Ru C1 O1 92(13) . . . . ?
N2 Ru C1 O1 121(12) . . . . ?
Cl1 Ru C1 O1 -152(12) . . . . ?
C1 Ru C2 O2 140(23) . . . . ?
C5 Ru C2 O2 51(23) . . . . ?
N1 Ru C2 O2 -38(23) . . . . ?
N2 Ru C2 O2 -23(24) . . . . ?
Cl1 Ru C2 O2 -125(23) . . . . ?
C2 Ru N1 C10 -4.2(3) . . . . ?
C1 Ru N1 C10 -153.2(18) . . . . ?
C5 Ru N1 C10 -93.8(3) . . . . ?
N2 Ru N1 C10 177.7(3) . . . . ?
Cl1 Ru N1 C10 90.7(3) . . . . ?
C2 Ru N1 C14 175.8(2) . . . . ?
C1 Ru N1 C14 26.8(19) . . . . ?
C5 Ru N1 C14 86.2(2) . . . . ?
N2 Ru N1 C14 -2.3(2) . . . . ?
Cl1 Ru N1 C14 -89.3(2) . . . . ?
C2 Ru N2 C19 165.7(9) . . . . ?
C1 Ru N2 C19 3.2(3) . . . . ?
C5 Ru N2 C19 91.5(3) . . . . ?
N1 Ru N2 C19 -178.8(3) . . . . ?
Cl1 Ru N2 C19 -91.5(3) . . . . ?
C2 Ru N2 C15 -14.1(11) . . . . ?
C1 Ru N2 C15 -176.6(2) . . . . ?
C5 Ru N2 C15 -88.3(2) . . . . ?
N1 Ru N2 C15 1.4(2) . . . . ?
Cl1 Ru N2 C15 88.7(2) . . . . ?
C14 N1 C10 C11 -0.7(5) . . . . ?
Ru N1 C10 C11 179.3(2) . . . . ?
N1 C10 C11 C12 -0.4(6) . . . . ?
C10 C11 C12 C13 0.7(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C10 N1 C14 C13 1.5(5) . . . . ?
Ru N1 C14 C13 -178.5(2) . . . . ?
C10 N1 C14 C15 -177.2(3) . . . . ?
Ru N1 C14 C15 2.8(3) . . . . ?
C12 C13 C14 N1 -1.2(5) . . . . ?
C12 C13 C14 C15 177.4(3) . . . . ?
C19 N2 C15 C16 2.1(5) . . . . ?
Ru N2 C15 C16 -178.0(2) . . . . ?
C19 N2 C15 C14 179.7(3) . . . . ?
Ru N2 C15 C14 -0.4(3) . . . . ?
N1 C14 C15 N2 -1.6(4) . . . . ?
C13 C14 C15 N2 179.7(3) . . . . ?
N1 C14 C15 C16 175.9(3) . . . . ?
C13 C14 C15 C16 -2.8(5) . . . . ?
N2 C15 C16 C17 -3.0(5) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C15 C16 C17 C18 2.4(6) . . . . ?
C16 C17 C18 C19 -1.1(7) . . . . ?
C15 N2 C19 C18 -0.8(5) . . . . ?
Ru N2 C19 C18 179.4(3) . . . . ?
C17 C18 C19 N2 0.2(6) . . . . ?
C2 Ru C5 O51 -133.6(3) . . . . ?
C1 Ru C5 O51 138.4(3) . . . . ?
N1 Ru C5 O51 -38.1(3) . . . . ?
N2 Ru C5 O51 39.4(3) . . . . ?
Cl1 Ru C5 O51 9.8(12) . . . . ?
C2 Ru C5 O52 47.2(2) . . . . ?
C1 Ru C5 O52 -40.7(2) . . . . ?
N1 Ru C5 O52 142.8(2) . . . . ?
N2 Ru C5 O52 -139.7(2) . . . . ?
Cl1 Ru C5 O52 -169.3(7) . . . . ?
O51 C5 O52 C51 -3.1(5) . . . . ?
Ru C5 O52 C51 176.1(2) . . . . ?
C5 O52 C51 C52 170.9(3) . . . . ?
O52 C51 C52 O53 -68.4(4) . . . . ?
C2B RuB C1B O1B 75(7) . . . . ?
C5B RuB C1B O1B 165(7) . . . . ?
N1B RuB C1B O1B -86(7) . . . . ?
N2B RuB C1B O1B -110(7) . . . . ?
Cl1B RuB C1B O1B -23(7) . . . . ?
C1B RuB C2B O2B 114(6) . . . . ?
C5B RuB C2B O2B 21(6) . . . . ?
N1B RuB C2B O2B -67(6) . . . . ?
N2B RuB C2B O2B -35(6) . . . . ?
Cl1B RuB C2B O2B -156(6) . . . . ?
C2B RuB N1B C14B 173.6(2) . . . . ?
C1B RuB N1B C14B -26(2) . . . . ?
C5B RuB N1B C14B 83.9(2) . . . . ?
N2B RuB N1B C14B -1.8(2) . . . . ?
Cl1B RuB N1B C14B -89.2(2) . . . . ?
C2B RuB N1B C10B -6.5(3) . . . . ?
C1B RuB N1B C10B 154.4(19) . . . . ?
C5B RuB N1B C10B -96.2(3) . . . . ?
N2B RuB N1B C10B 178.1(3) . . . . ?
Cl1B RuB N1B C10B 90.7(2) . . . . ?
C2B RuB N2B C15B -31.0(9) . . . . ?
C1B RuB N2B C15B -179.5(2) . . . . ?
C5B RuB N2B C15B -87.8(2) . . . . ?
N1B RuB N2B C15B 2.1(2) . . . . ?
Cl1B RuB N2B C15B 90.8(2) . . . . ?
C2B RuB N2B C19B 145.5(8) . . . . ?
C1B RuB N2B C19B -3.0(3) . . . . ?
C5B RuB N2B C19B 88.7(3) . . . . ?
N1B RuB N2B C19B 178.6(3) . . . . ?
Cl1B RuB N2B C19B -92.7(2) . . . . ?
C14B N1B C10B C11B -1.7(5) . . . . ?
RuB N1B C10B C11B 178.4(2) . . . . ?
N1B C10B C11B C12B 1.5(6) . . . . ?
C10B C11B C12B C13B -0.4(6) . . . . ?
C11B C12B C13B C14B -0.4(6) . . . . ?
C10B N1B C14B C13B 0.9(5) . . . . ?
RuB N1B C14B C13B -179.3(3) . . . . ?
C10B N1B C14B C15B -178.6(3) . . . . ?
RuB N1B C14B C15B 1.3(3) . . . . ?
C12B C13B C14B N1B 0.2(5) . . . . ?
C12B C13B C14B C15B 179.6(3) . . . . ?
C19B N2B C15B C16B 0.8(5) . . . . ?
RuB N2B C15B C16B 177.5(2) . . . . ?
C19B N2B C15B C14B -178.8(3) . . . . ?
RuB N2B C15B C14B -2.1(3) . . . . ?
N1B C14B C15B N2B 0.5(4) . . . . ?
C13B C14B C15B N2B -178.9(3) . . . . ?
N1B C14B C15B C16B -179.1(3) . . . . ?
C13B C14B C15B C16B 1.5(5) . . . . ?
N2B C15B C16B C17B -1.0(5) . . . . ?
C14B C15B C16B C17B 178.6(3) . . . . ?
C15B C16B C17B C18B 0.0(5) . . . . ?
C16B C17B C18B C19B 1.2(5) . . . . ?
C15B N2B C19B C18B 0.5(5) . . . . ?
RuB N2B C19B C18B -175.9(2) . . . . ?
C17B C18B C19B N2B -1.5(5) . . . . ?
C2B RuB C5B O51B -143.9(3) . . . . ?
C1B RuB C5B O51B 128.2(3) . . . . ?
N1B RuB C5B O51B -48.1(3) . . . . ?
N2B RuB C5B O51B 29.2(3) . . . . ?
Cl1B RuB C5B O51B 18.2(10) . . . . ?
C2B RuB C5B O52B 35.8(2) . . . . ?
C1B RuB C5B O52B -52.1(2) . . . . ?
N1B RuB C5B O52B 131.6(2) . . . . ?
N2B RuB C5B O52B -151.1(2) . . . . ?
Cl1B RuB C5B O52B -162.1(5) . . . . ?
O51B C5B O52B C51B 0.6(5) . . . . ?
RuB C5B O52B C51B -179.1(2) . . . . ?
C5B O52B C51B C52B -176.2(3) . . . . ?
O52B C51B C52B O53B 68.6(4) . . . . ?
C9B C9A C9B C9A -127(4) 2 . . 2 ?
O9B C9A C9B C9A -10(2) . . . 2 ?
O9C C9A C9B C9A -66(3) . . . 2 ?
O9C C9A C9B C9A 76.9(18) 2 . . 2 ?
O9A C9A C9B C9A -99(3) . . . 2 ?
O9B C9A C9B C9A 36.7(17) 2 . . 2 ?
C9B C9A C9B O9A 122(3) 2 . . 2 ?
C9A C9A C9B O9A -111(2) 2 . . 2 ?
O9B C9A C9B O9A -121(2) . . . 2 ?
O9C C9A C9B O9A -176.8(17) . . . 2 ?
O9C C9A C9B O9A -34.0(10) 2 . . 2 ?
O9A C9A C9B O9A 149.7(15) . . . 2 ?
O9B C9A C9B O9A -74.2(12) 2 . . 2 ?
C9A C9A C9B C9B 127(4) 2 . . 2 ?
O9B C9A C9B C9B 117(3) . . . 2 ?
O9C C9A C9B C9B 61.1(18) . . . 2 ?
O9C C9A C9B C9B -156(3) 2 . . 2 ?
O9A C9A C9B C9B 27.6(17) . . . 2 ?
O9B C9A C9B C9B 164(2) 2 . . 2 ?
C9B C9A C9B O9C 156(3) 2 . . 2 ?
C9A C9A C9B O9C -76.9(18) 2 . . 2 ?
O9B C9A C9B O9C -87(2) . . . 2 ?
O9C C9A C9B O9C -142.8(18) . . . 2 ?
O9A C9A C9B O9C -176.3(15) . . . 2 ?
O9B C9A C9B O9C -40.2(8) 2 . . 2 ?
C9B C9A O9A O9C 168(3) 2 . . . ?
C9A C9A O9A O9C 82.3(12) 2 . . . ?
O9B C9A O9A O9C -12.3(12) . . . . ?
C9B C9A O9A O9C 121.8(12) . . . . ?
O9C C9A O9A O9C 117.3(18) 2 . . . ?
O9B C9A O9A O9C 54.8(15) 2 . . . ?
C9A C9A O9A C9B -86(2) 2 . . 2 ?
O9B C9A O9A C9B 180(3) . . . 2 ?
C9B C9A O9A C9B -46(2) . . . 2 ?
O9C C9A O9A C9B -168(3) . . . 2 ?
O9C C9A O9A C9B -51(3) 2 . . 2 ?
O9B C9A O9A C9B -113(3) 2 . . 2 ?
C9B C9A O9B O9C 10(2) 2 . . . ?
C9A C9A O9B O9C -82.5(15) 2 . . . ?
C9B C9A O9B O9C -76.2(18) . . . . ?
O9C C9A O9B O9C -136.6(9) 2 . . . ?
O9A C9A O9B O9C 9.3(9) . . . . ?
O9B C9A O9B O9C -124.8(12) 2 . . . ?
C9B C9A O9B C9A 92(3) 2 . . 2 ?
C9B C9A O9B C9A 6.3(15) . . . 2 ?
O9C C9A O9B C9A 82.5(15) . . . 2 ?
O9C C9A O9B C9A -54.1(11) 2 . . 2 ?
O9A C9A O9B C9A 91.8(16) . . . 2 ?
O9B C9A O9B C9A -42.3(14) 2 . . 2 ?
C9B O9A O9C O9B 26(2) 2 . . . ?
C9A O9A O9C O9B 20.2(19) . . . . ?
C9B O9A O9C C9A 5.4(11) 2 . . . ?
C9A O9A O9C C9B -5.4(11) . . . 2 ?
C9B O9A O9C C9A -32.7(10) 2 . . 2 ?
C9A O9A O9C C9A -38.1(8) . . . 2 ?
C9A O9B O9C O9A -24(2) . . . . ?
C9A O9B O9C O9A -65(2) 2 . . . ?
C9A O9B O9C C9A -41.1(9) 2 . . . ?
C9A O9B O9C C9B -4.6(10) . . . 2 ?
C9A O9B O9C C9B -45.7(7) 2 . . 2 ?
C9A O9B O9C C9A 41.1(9) . . . 2 ?
C9B C9A O9C O9A -7.0(15) 2 . . . ?
C9A C9A O9C O9A -97.0(9) 2 . . . ?
O9B C9A O9C O9A 165.1(14) . . . . ?
C9B C9A O9C O9A -60.9(11) . . . . ?
O9C C9A O9C O9A -111(3) 2 . . . ?
O9B C9A O9C O9A -141.5(9) 2 . . . ?
C9B C9A O9C O9B -172.2(18) 2 . . . ?
C9A C9A O9C O9B 97.9(8) 2 . . . ?
C9B C9A O9C O9B 134.0(11) . . . . ?
O9C C9A O9C O9B 84(3) 2 . . . ?
O9A C9A O9C O9B -165.1(14) . . . . ?
O9B C9A O9C O9B 53.4(11) 2 . . . ?
C9A C9A O9C C9B -89.9(12) 2 . . 2 ?
O9B C9A O9C C9B 172.2(18) . . . 2 ?
C9B C9A O9C C9B -53.8(15) . . . 2 ?
O9C C9A O9C C9B -104(3) 2 . . 2 ?
O9A C9A O9C C9B 7.0(15) . . . 2 ?
O9B C9A O9C C9B -134.4(16) 2 . . 2 ?
C9B C9A O9C C9A 89.9(12) 2 . . 2 ?
O9B C9A O9C C9A -97.9(8) . . . 2 ?
C9B C9A O9C C9A 36.1(8) . . . 2 ?
O9C C9A O9C C9A -14(3) 2 . . 2 ?
O9A C9A O9C C9A 97.0(9) . . . 2 ?
O9B C9A O9C C9A -44.5(7) 2 . . 2 ?
