#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:03:32 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244614 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/92/7239240.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_7239240
loop_
_publ_author_name
'Kamatchi, Thangavel Sathiya'
'Kalaivani, Palaniappan'
'Poornima, Paramasivan'
'Padma, Viswanadha Vijaya'
'Fronczek, Frank R.'
'Natarajan, Karuppannan'
_publ_section_title
;
 New organometallic ruthenium(ii) complexes containing chelidonic acid
 (4-oxo-4H-pyran-2,6-dicarboxylic acid): synthesis, structure and in vitro
 biological activity
;
_journal_issue                   4
_journal_name_full               'RSC Adv.'
_journal_page_first              2004
_journal_paper_doi               10.1039/C3RA43865A
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C46 H35 N O7 P2 Ru, 2(C2 H3 N), H2 O'
_chemical_formula_sum            'C50 H43 N3 O8 P2 Ru'
_chemical_formula_weight         976.88
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2610(3)
_cell_length_b                   18.5190(4)
_cell_length_c                   16.2330(3)
_cell_measurement_reflns_used    4548
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      34.1
_cell_measurement_theta_min      2.5
_cell_volume                     4587.75(16)
_computing_cell_refinement
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' ω scans with κ offsets'
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28264
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.1
_diffrn_reflns_theta_min         2.6
_exptl_absorpt_coefficient_mu    0.469
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'needle fragment'
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.819
_refine_diff_density_min         -0.899
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.467(16)
_refine_ls_extinction_coef       0.00232(19)
_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    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0292
_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)+(0.0336P)²+4.8513P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0712
_reflns_number_gt                8006
_reflns_number_total             8448
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c3ra43865a.txt
_cod_data_source_block           2PO
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_Hall     'C 2c -2 '
_cod_original_sg_symbol_H-M      'C m c 21 '
_cod_database_code               7239240
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, 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'
'-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
Ru1 Ru 0.0000 0.225447(7) 0.448000(5) 0.01214(4) Uani 1 2 d S
P1 P 0.15647(2) 0.222692(18) 0.45288(4) 0.01437(7) Uani 1 1 d .
O1 O 0.0000 0.11169(9) 0.47228(10) 0.0151(3) Uani 1 2 d S
O2 O 0.0000 0.00317(9) 0.41269(10) 0.0178(3) Uani 1 2 d S
O3 O 0.0000 0.06754(9) 0.26145(10) 0.0160(3) Uani 1 2 d S
O4 O 0.0000 -0.01696(11) 0.13123(12) 0.0302(4) Uani 1 2 d S
O5 O 0.0000 0.07832(10) 0.04607(11) 0.0243(4) Uani 1 2 d S
H5 H 0.0000 0.0521 0.0031 0.036 Uiso 1 2 d SR
O6 O 0.0000 0.28805(10) 0.24440(12) 0.0181(3) Uani 1 2 d S
O7 O 0.0000 0.38120(9) 0.39709(12) 0.0244(4) Uani 1 2 d S
N1 N 0.0000 0.24870(11) 0.57582(13) 0.0185(4) Uani 1 2 d S
C1 C 0.0000 0.11081(12) 0.33013(12) 0.0135(3) Uani 1 2 d S
C2 C 0.0000 0.18420(11) 0.33197(13) 0.0134(3) Uani 1 2 d S
C3 C 0.0000 0.22117(12) 0.25179(13) 0.0145(4) Uani 1 2 d S
C4 C 0.0000 0.17388(12) 0.17984(13) 0.0168(4) Uani 1 2 d S
H4 H 0.0000 0.1945 0.1262 0.020 Uiso 1 2 calc SR
C5 C 0.0000 0.10132(12) 0.18820(14) 0.0159(4) Uani 1 2 d S
C6 C 0.0000 0.07049(12) 0.40953(13) 0.0135(3) Uani 1 2 d S
C7 C 0.0000 0.04781(13) 0.11865(14) 0.0184(4) Uani 1 2 d S
C8 C 0.0000 0.32107(12) 0.41620(15) 0.0172(4) Uani 1 2 d S
C9 C 0.0000 0.25862(16) 0.64544(16) 0.0213(5) Uani 1 2 d S
C10 C 0.0000 0.26953(18) 0.73419(18) 0.0389(8) Uani 1 2 d S
H10A H -0.0401 0.3090 0.7482 0.058 Uiso 0.50 1 calc PR
H10B H 0.0593 0.2818 0.7525 0.058 Uiso 0.50 1 calc PR
H10C H -0.0192 0.2251 0.7616 0.058 Uiso 0.50 1 calc PR
C11 C 0.20420(13) 0.18072(10) 0.54514(11) 0.0179(3) Uani 1 1 d .
C12 C 0.29189(12) 0.19550(11) 0.56543(13) 0.0262(4) Uani 1 1 d .
H12 H 0.3250 0.2280 0.5325 0.031 Uiso 1 1 calc R
C13 C 0.33046(14) 0.16270(12) 0.63352(13) 0.0313(4) Uani 1 1 d .
H13 H 0.3900 0.1724 0.6466 0.038 Uiso 1 1 calc R
C14 C 0.28199(15) 0.11576(12) 0.68234(14) 0.0311(4) Uani 1 1 d .
H14 H 0.3080 0.0944 0.7296 0.037 Uiso 1 1 calc R
C15 C 0.19582(14) 0.09999(11) 0.66219(12) 0.0286(4) Uani 1 1 d .
H15 H 0.1632 0.0672 0.6952 0.034 Uiso 1 1 calc R
C16 C 0.15683(12) 0.13226(10) 0.59330(11) 0.0218(3) Uani 1 1 d .
H16 H 0.0979 0.1211 0.5794 0.026 Uiso 1 1 calc R
C17 C 0.21013(9) 0.31078(8) 0.45312(14) 0.0189(3) Uani 1 1 d .
C18 C 0.17647(12) 0.36467(9) 0.50454(11) 0.0211(3) Uani 1 1 d .
H18 H 0.1230 0.3569 0.5332 0.025 Uiso 1 1 calc R
C19 C 0.22105(13) 0.42965(10) 0.51384(13) 0.0266(4) Uani 1 1 d .
H19 H 0.1979 0.4662 0.5486 0.032 Uiso 1 1 calc R
C20 C 0.29944(14) 0.44117(11) 0.47228(15) 0.0338(5) Uani 1 1 d .
H20 H 0.3306 0.4851 0.4798 0.041 Uiso 1 1 calc R
C21 C 0.33186(15) 0.38907(12) 0.42031(16) 0.0363(5) Uani 1 1 d .
H21 H 0.3845 0.3978 0.3907 0.044 Uiso 1 1 calc R
C22 C 0.28818(13) 0.32357(11) 0.41059(13) 0.0282(4) Uani 1 1 d .
H22 H 0.3115 0.2876 0.3750 0.034 Uiso 1 1 calc R
C23 C 0.20906(12) 0.17282(10) 0.36990(11) 0.0179(3) Uani 1 1 d .
C24 C 0.24687(16) 0.10533(12) 0.38450(13) 0.0332(4) Uani 1 1 d .
H24 H 0.2494 0.0868 0.4390 0.040 Uiso 1 1 calc R
C25 C 0.2809(2) 0.06519(15) 0.31933(16) 0.0505(7) Uani 1 1 d .
H25 H 0.3062 0.0192 0.3295 0.061 Uiso 1 1 calc R
C26 C 0.2780(2) 0.09227(15) 0.23953(15) 0.0430(6) Uani 1 1 d .
H26 H 0.3011 0.0647 0.1952 0.052 Uiso 1 1 calc R
C27 C 0.24155(14) 0.15932(13) 0.22477(12) 0.0303(4) Uani 1 1 d .
H27 H 0.2405 0.1781 0.1703 0.036 Uiso 1 1 calc R
C28 C 0.20646(12) 0.19934(11) 0.28928(11) 0.0228(3) Uani 1 1 d .
H28 H 0.1806 0.2450 0.2785 0.027 Uiso 1 1 calc R
O1W O 0.0000 -0.09810(12) 0.27913(14) 0.0329(5) Uani 1 2 d S
H1W H 0.0000 -0.077(3) 0.227(3) 0.049 Uiso 1 2 d S
H2W H 0.0000 -0.056(3) 0.320(3) 0.049 Uiso 1 2 d S
N2 N 0.0000 0.4392(2) 0.6211(3) 0.0604(10) Uani 1 2 d S
C29 C 0.0000 0.4766(2) 0.6757(3) 0.0447(9) Uani 1 2 d S
C30 C 0.0000 0.5260(2) 0.7460(3) 0.0462(10) Uani 1 2 d S
H30A H -0.0323 0.5041 0.7918 0.069 Uiso 0.50 1 calc PR
H30B H -0.0282 0.5715 0.7302 0.069 Uiso 0.50 1 calc PR
H30C H 0.0605 0.5355 0.7632 0.069 Uiso 0.50 1 calc PR
N3 N 0.5000 0.2012(7) 0.4347(8) 0.173(5) Uani 1 2 d S
C31 C 0.5000 0.1416(6) 0.4491(5) 0.104(3) Uani 1 2 d S
C32 C 0.5000 0.0604(6) 0.4691(7) 0.155(5) Uani 1 2 d S
H32A H 0.4790 0.0333 0.4212 0.232 Uiso 0.50 1 calc PR
H32B H 0.4613 0.0513 0.5162 0.232 Uiso 0.50 1 calc PR
H32C H 0.5597 0.0449 0.4828 0.232 Uiso 0.50 1 calc PR
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'
P P 0.1023 0.0942 '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
C8 Ru1 C2 95.83(10) . .
C8 Ru1 N1 94.52(10) . .
C2 Ru1 N1 169.65(8) . .
C8 Ru1 O1 174.34(9) . .
C2 Ru1 O1 78.52(7) . .
N1 Ru1 O1 91.13(7) . .
C8 Ru1 P1 91.707(10) . 3
C2 Ru1 P1 91.301(15) . 3
N1 Ru1 P1 88.388(15) . 3
O1 Ru1 P1 88.448(9) . 3
C8 Ru1 P1 91.707(10) . .
C2 Ru1 P1 91.301(15) . .
N1 Ru1 P1 88.388(15) . .
O1 Ru1 P1 88.448(9) . .
P1 Ru1 P1 175.48(3) 3 .
C23 P1 C17 104.91(9) . .
C23 P1 C11 102.34(8) . .
C17 P1 C11 101.44(9) . .
C23 P1 Ru1 115.28(6) . .
C17 P1 Ru1 115.42(5) . .
C11 P1 Ru1 115.60(7) . .
C6 O1 Ru1 116.24(13) . .
C5 O3 C1 116.54(17) . .
C7 O5 H5 119.5 . .
C9 N1 Ru1 177.5(2) . .
C2 C1 O3 126.97(19) . .
C2 C1 C6 118.82(19) . .
O3 C1 C6 114.21(18) . .
C1 C2 C3 116.49(19) . .
C1 C2 Ru1 113.34(15) . .
C3 C2 Ru1 130.17(15) . .
O6 C3 C4 121.3(2) . .
O6 C3 C2 123.3(2) . .
C4 C3 C2 115.38(19) . .
C5 C4 C3 121.1(2) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.5 . .
O3 C5 C4 123.5(2) . .
O3 C5 C7 110.98(19) . .
C4 C5 C7 125.5(2) . .
O2 C6 O1 124.48(19) . .
O2 C6 C1 122.44(19) . .
O1 C6 C1 113.08(18) . .
O4 C7 O5 125.3(2) . .
O4 C7 C5 121.6(2) . .
O5 C7 C5 113.1(2) . .
O7 C8 Ru1 179.3(2) . .
N1 C9 C10 178.8(3) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C16 C11 C12 119.24(17) . .
C16 C11 P1 121.62(14) . .
C12 C11 P1 119.08(15) . .
C13 C12 C11 120.25(19) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.06(19) . .
C14 C13 H13 120.0 . .
C12 C13 H13 120.0 . .
C15 C14 C13 120.15(18) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.10(19) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C11 C16 C15 120.17(17) . .
C11 C16 H16 119.9 . .
C15 C16 H16 119.9 . .
C22 C17 C18 119.15(14) . .
C22 C17 P1 122.20(14) . .
C18 C17 P1 118.30(13) . .
C19 C18 C17 120.16(17) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.09(18) . .
C20 C19 H19 120.0 . .
C18 C19 H19 120.0 . .
C21 C20 C19 120.02(18) . .
C21 C20 H20 120.0 . .
C19 C20 H20 120.0 . .
C20 C21 C22 120.57(19) . .
C20 C21 H21 119.7 . .
C22 C21 H21 119.7 . .
C21 C22 C17 119.98(18) . .
C21 C22 H22 120.0 . .
C17 C22 H22 120.0 . .
C24 C23 C28 118.99(17) . .
C24 C23 P1 120.72(14) . .
C28 C23 P1 120.13(14) . .
C25 C24 C23 120.2(2) . .
C25 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C26 C25 C24 120.2(2) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 119.9(2) . .
C27 C26 H26 120.0 . .
C25 C26 H26 120.0 . .
C26 C27 C28 120.2(2) . .
C26 C27 H27 119.9 . .
C28 C27 H27 119.9 . .
C27 C28 C23 120.46(18) . .
C27 C28 H28 119.8 . .
C23 C28 H28 119.8 . .
H1W O1W H2W 105(4) . .
N2 C29 C30 179.3(5) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
N3 C31 C32 179.7(12) . .
C31 C32 H32A 109.5 . .
C31 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C31 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 C8 1.844(2) .
Ru1 C2 2.033(2) .
Ru1 N1 2.119(2) .
Ru1 O1 2.1433(16) .
Ru1 P1 2.3897(4) 3
Ru1 P1 2.3897(4) .
P1 C23 1.8198(19) .
P1 C17 1.8254(14) .
P1 C11 1.8379(19) .
O1 C6 1.273(3) .
O2 C6 1.248(3) .
O3 C5 1.344(3) .
O3 C1 1.373(3) .
O4 C7 1.217(3) .
O5 C7 1.307(3) .
O5 H5 0.8498 .
O6 C3 1.244(3) .
O7 C8 1.156(3) .
N1 C9 1.145(3) .
C1 C2 1.359(3) .
C1 C6 1.490(3) .
C2 C3 1.471(3) .
C3 C4 1.460(3) .
C4 C5 1.351(3) .
C4 H4 0.9500 .
C5 C7 1.502(3) .
C9 C10 1.455(4) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C16 1.393(3) .
C11 C12 1.405(3) .
C12 C13 1.392(3) .
C12 H12 0.9500 .
C13 C14 1.390(3) .
C13 H13 0.9500 .
C14 C15 1.386(3) .
C14 H14 0.9500 .
C15 C16 1.401(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.397(2) .
C17 C18 1.399(3) .
C18 C19 1.391(2) .
C18 H18 0.9500 .
C19 C20 1.390(3) .
C19 H19 0.9500 .
C20 C21 1.374(3) .
C20 H20 0.9500 .
C21 C22 1.393(3) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C24 1.397(3) .
C23 C28 1.398(2) .
C24 C25 1.393(3) .
C24 H24 0.9500 .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 C27 1.382(3) .
C26 H26 0.9500 .
C27 C28 1.390(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
O1W H1W 0.94(5) .
O1W H2W 1.03(5) .
N2 C29 1.126(5) .
C29 C30 1.463(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
N3 C31 1.129(13) .
C31 C32 1.538(13) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5 O2 0.85 1.79 2.639(2) 179.9 2_554
O1W H1W O4 0.94(5) 1.91(5) 2.832(3) 170(4) .
O1W H2W O2 1.03(5) 1.85(5) 2.867(3) 167(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
C8 Ru1 P1 C23 -107.21(10) .
C2 Ru1 P1 C23 -11.34(9) .
N1 Ru1 P1 C23 158.31(9) .
O1 Ru1 P1 C23 67.13(8) .
C8 Ru1 P1 C17 15.44(11) .
C2 Ru1 P1 C17 111.31(11) .
N1 Ru1 P1 C17 -79.04(10) .
O1 Ru1 P1 C17 -170.21(10) .
C8 Ru1 P1 C11 133.56(10) .
C2 Ru1 P1 C11 -130.57(9) .
N1 Ru1 P1 C11 39.08(9) .
O1 Ru1 P1 C11 -52.10(8) .
P1 Ru1 O1 C6 91.644(15) 3
P1 Ru1 O1 C6 -91.644(15) .
C5 O3 C1 C2 0.0 .
C5 O3 C1 C6 180.0 .
O3 C1 C2 C3 0.0 .
C6 C1 C2 C3 180.0 .
O3 C1 C2 Ru1 180.0 .
C6 C1 C2 Ru1 0.0 .
C8 Ru1 C2 C1 180.0 .
N1 Ru1 C2 C1 0.0 .
O1 Ru1 C2 C1 0.0 .
P1 Ru1 C2 C1 -88.151(10) 3
P1 Ru1 C2 C1 88.151(10) .
C8 Ru1 C2 C3 0.0 .
N1 Ru1 C2 C3 180.0 .
O1 Ru1 C2 C3 180.0 .
P1 Ru1 C2 C3 91.849(10) 3
P1 Ru1 C2 C3 -91.849(10) .
C1 C2 C3 O6 180.0 .
Ru1 C2 C3 O6 0.0 .
C1 C2 C3 C4 0.0 .
Ru1 C2 C3 C4 180.0 .
O6 C3 C4 C5 180.0 .
C2 C3 C4 C5 0.0 .
C1 O3 C5 C4 0.0 .
C1 O3 C5 C7 180.0 .
C3 C4 C5 O3 0.0 .
C3 C4 C5 C7 180.0 .
Ru1 O1 C6 O2 180.0 .
Ru1 O1 C6 C1 0.0 .
C2 C1 C6 O2 180.0 .
O3 C1 C6 O2 0.0 .
C2 C1 C6 O1 0.0 .
O3 C1 C6 O1 180.0 .
O3 C5 C7 O4 0.0 .
C4 C5 C7 O4 180.0 .
O3 C5 C7 O5 180.0 .
C4 C5 C7 O5 0.0 .
C23 P1 C11 C16 -104.29(16) .
C17 P1 C11 C16 147.47(16) .
Ru1 P1 C11 C16 21.83(18) .
C23 P1 C11 C12 72.86(16) .
C17 P1 C11 C12 -35.39(17) .
Ru1 P1 C11 C12 -161.02(13) .
C16 C11 C12 C13 -0.8(3) .
P1 C11 C12 C13 -178.03(16) .
C11 C12 C13 C14 -0.7(3) .
C12 C13 C14 C15 1.7(3) .
C13 C14 C15 C16 -1.1(3) .
C12 C11 C16 C15 1.4(3) .
P1 C11 C16 C15 178.56(15) .
C14 C15 C16 C11 -0.5(3) .
C23 P1 C17 C22 -14.11(19) .
C11 P1 C17 C22 92.13(19) .
Ru1 P1 C17 C22 -142.12(15) .
C23 P1 C17 C18 172.64(15) .
C11 P1 C17 C18 -81.13(16) .
Ru1 P1 C17 C18 44.63(17) .
C22 C17 C18 C19 -0.9(3) .
P1 C17 C18 C19 172.59(15) .
C17 C18 C19 C20 -0.2(3) .
C18 C19 C20 C21 1.6(3) .
C19 C20 C21 C22 -1.9(4) .
C20 C21 C22 C17 0.8(4) .
C18 C17 C22 C21 0.6(3) .
P1 C17 C22 C21 -172.58(18) .
C17 P1 C23 C24 125.50(18) .
C11 P1 C23 C24 19.93(18) .
Ru1 P1 C23 C24 -106.40(17) .
C17 P1 C23 C28 -59.16(17) .
C11 P1 C23 C28 -164.74(17) .
Ru1 P1 C23 C28 68.93(16) .
C28 C23 C24 C25 -0.4(3) .
P1 C23 C24 C25 175.0(2) .
C23 C24 C25 C26 0.5(5) .
C24 C25 C26 C27 0.2(5) .
C25 C26 C27 C28 -1.0(4) .
C26 C27 C28 C23 1.1(3) .
C24 C23 C28 C27 -0.4(3) .
P1 C23 C28 C27 -175.85(15) .
