#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:10:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179234 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/54/4315403.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_4315403
loop_
_publ_author_name
'Lindsay J. Hounjet'
'Matthias Bierenstiel'
'Michael J. Ferguson'
'Robert McDonald'
'Martin Cowie'
_publ_section_title
;
 Coordinatively Diverse ortho-Phosphinoaniline Complexes of Ruthenium and
 Isolation of a Putative Intermediate in Ketone Transfer Hydrogenation
 Catalysis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4288
_journal_page_last               4300
_journal_paper_doi               10.1021/ic100165t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C30 H34 Cl N P Ru, Cl, 2(C H2 Cl2), H2 O'
_chemical_formula_sum            'C32 H40 Cl6 N O P Ru'
_chemical_formula_weight         799.39
_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                96.8793(9)
_cell_angle_beta                 95.4204(9)
_cell_angle_gamma                96.1720(9)
_cell_formula_units_Z            4
_cell_length_a                   10.5904(7)
_cell_length_b                   14.7948(9)
_cell_length_c                   22.9421(14)
_cell_measurement_reflns_used    7815
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.38
_cell_measurement_theta_min      2.42
_cell_volume                     3527.0(4)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω 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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            28025
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         0.90
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.8147
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         2.119
_refine_diff_density_min         -1.094
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         14380
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0332
_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)+(0.0443P)²+3.7038P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                12471
_reflns_number_total             14380
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic100165t_si_001_4.cif
_cod_data_source_block           3b.2CH2Cl2.H2O
_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 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315403
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
Ru1A Ru 0.520628(19) 0.609660(13) 0.248809(9) 0.01960(6) Uani 1 1 d . . .
Cl1A Cl 0.35139(6) 0.69643(4) 0.22133(3) 0.02637(14) Uani 1 1 d . . .
P1A P 0.53060(6) 0.69793(4) 0.33942(3) 0.02075(13) Uani 1 1 d . . .
N1A N 0.3704(2) 0.52829(14) 0.28665(10) 0.0237(5) Uani 1 1 d . . .
C1A C 0.5741(3) 0.60575(19) 0.15473(12) 0.0272(6) Uani 1 1 d . . .
C2A C 0.6623(3) 0.66792(18) 0.19511(12) 0.0263(6) Uani 1 1 d . . .
H2A H 0.6791 0.7299 0.1882 0.032 Uiso 1 1 calc R . .
C3A C 0.7251(2) 0.63889(19) 0.24526(13) 0.0276(6) Uani 1 1 d . . .
H3A H 0.7829 0.6820 0.2717 0.033 Uiso 1 1 calc R . .
C4A C 0.7041(3) 0.5465(2) 0.25721(13) 0.0294(6) Uani 1 1 d . . .
C5A C 0.6127(3) 0.48696(19) 0.21768(13) 0.0307(6) Uani 1 1 d . . .
H5A H 0.5930 0.4257 0.2255 0.037 Uiso 1 1 calc R . .
C6A C 0.5494(3) 0.51481(19) 0.16701(13) 0.0298(6) Uani 1 1 d . . .
H6A H 0.4899 0.4721 0.1411 0.036 Uiso 1 1 calc R . .
C7A C 0.5106(3) 0.6383(2) 0.10070(13) 0.0342(6) Uani 1 1 d . . .
H7A H 0.5023 0.7050 0.1106 0.041 Uiso 1 1 calc R . .
C8A C 0.3779(3) 0.5884(3) 0.07877(15) 0.0454(8) Uani 1 1 d . . .
H8AA H 0.3428 0.6141 0.0442 0.055 Uiso 1 1 calc R . .
H8BA H 0.3217 0.5959 0.1101 0.055 Uiso 1 1 calc R . .
H8CA H 0.3840 0.5230 0.0679 0.055 Uiso 1 1 calc R . .
C9A C 0.5993(4) 0.6283(3) 0.05175(15) 0.0480(9) Uani 1 1 d . . .
H9AA H 0.5625 0.6526 0.0169 0.058 Uiso 1 1 calc R . .
H9BA H 0.6088 0.5634 0.0414 0.058 Uiso 1 1 calc R . .
H9CA H 0.6832 0.6627 0.0658 0.058 Uiso 1 1 calc R . .
C10A C 0.7747(3) 0.5128(2) 0.30846(15) 0.0405(7) Uani 1 1 d . . .
H10A H 0.8501 0.4864 0.2956 0.049 Uiso 1 1 calc R . .
H10B H 0.7186 0.4659 0.3234 0.049 Uiso 1 1 calc R . .
H10C H 0.8016 0.5642 0.3398 0.049 Uiso 1 1 calc R . .
C11A C 0.3760(2) 0.66226(18) 0.36287(12) 0.0237(5) Uani 1 1 d . . .
C12A C 0.3080(3) 0.58266(18) 0.33190(12) 0.0249(5) Uani 1 1 d . . .
C13A C 0.1890(3) 0.5502(2) 0.34722(14) 0.0354(7) Uani 1 1 d . . .
H13A H 0.1428 0.4955 0.3263 0.042 Uiso 1 1 calc R . .
C14A C 0.1385(3) 0.5984(2) 0.39330(15) 0.0417(8) Uani 1 1 d . . .
H14A H 0.0565 0.5771 0.4033 0.050 Uiso 1 1 calc R . .
C15A C 0.2057(3) 0.6769(2) 0.42481(14) 0.0369(7) Uani 1 1 d . . .
H15A H 0.1703 0.7091 0.4565 0.044 Uiso 1 1 calc R . .
C16A C 0.3248(3) 0.7085(2) 0.41021(13) 0.0314(6) Uani 1 1 d . . .
H16A H 0.3720 0.7618 0.4324 0.038 Uiso 1 1 calc R . .
C17A C 0.4255(3) 0.45524(18) 0.31809(13) 0.0289(6) Uani 1 1 d . . .
H17A H 0.4682 0.4162 0.2905 0.035 Uiso 1 1 calc R . .
H17B H 0.3566 0.4178 0.3329 0.035 Uiso 1 1 calc R . .
H17C H 0.4875 0.4842 0.3512 0.035 Uiso 1 1 calc R . .
C18A C 0.2753(3) 0.48118(19) 0.23680(13) 0.0295(6) Uani 1 1 d . . .
H18A H 0.2395 0.5272 0.2149 0.035 Uiso 1 1 calc R . .
H18B H 0.2065 0.4452 0.2527 0.035 Uiso 1 1 calc R . .
H18C H 0.3179 0.4404 0.2102 0.035 Uiso 1 1 calc R . .
C21A C 0.5516(2) 0.82271(17) 0.34318(12) 0.0239(5) Uani 1 1 d . . .
C22A C 0.5630(2) 0.86393(18) 0.29238(12) 0.0258(5) Uani 1 1 d . . .
H22A H 0.5579 0.8271 0.2551 0.031 Uiso 1 1 calc R . .
C23A C 0.5820(3) 0.9591(2) 0.29591(14) 0.0322(6) Uani 1 1 d . . .
H23A H 0.5900 0.9870 0.2610 0.039 Uiso 1 1 calc R . .
C24A C 0.5892(3) 1.0130(2) 0.34976(15) 0.0384(7) Uani 1 1 d . . .
H24A H 0.6003 1.0779 0.3518 0.046 Uiso 1 1 calc R . .
C25A C 0.5804(3) 0.9728(2) 0.40064(15) 0.0401(7) Uani 1 1 d . . .
H25A H 0.5865 1.0100 0.4378 0.048 Uiso 1 1 calc R . .
C26A C 0.5626(3) 0.8776(2) 0.39764(13) 0.0329(6) Uani 1 1 d . . .
H26A H 0.5579 0.8501 0.4328 0.039 Uiso 1 1 calc R . .
C31A C 0.6462(3) 0.68083(18) 0.40020(12) 0.0261(6) Uani 1 1 d . . .
C32A C 0.6159(3) 0.6194(2) 0.43962(13) 0.0324(6) Uani 1 1 d . . .
H32A H 0.5333 0.5858 0.4354 0.039 Uiso 1 1 calc R . .
C33A C 0.7058(3) 0.6071(3) 0.48514(15) 0.0450(8) Uani 1 1 d . . .
H33A H 0.6854 0.5641 0.5115 0.054 Uiso 1 1 calc R . .
C34A C 0.8249(3) 0.6574(3) 0.49197(17) 0.0537(10) Uani 1 1 d . . .
H34A H 0.8860 0.6500 0.5236 0.064 Uiso 1 1 calc R . .
C35A C 0.8555(3) 0.7180(3) 0.45326(17) 0.0491(9) Uani 1 1 d . . .
H35A H 0.9379 0.7520 0.4583 0.059 Uiso 1 1 calc R . .
C36A C 0.7677(3) 0.7302(2) 0.40692(14) 0.0354(7) Uani 1 1 d . . .
H36A H 0.7901 0.7718 0.3800 0.043 Uiso 1 1 calc R . .
Ru1B Ru 0.076806(18) -0.048846(13) 0.254219(9) 0.01870(6) Uani 1 1 d . . .
Cl1B Cl -0.11176(6) -0.13549(4) 0.27798(3) 0.02669(14) Uani 1 1 d . . .
P1B P 0.02308(6) -0.13338(4) 0.16265(3) 0.02045(13) Uani 1 1 d . . .
N1B N -0.0607(2) 0.03783(14) 0.21807(10) 0.0221(4) Uani 1 1 d . . .
C1B C 0.1632(3) -0.04425(19) 0.34925(12) 0.0271(6) Uani 1 1 d . . .
C2B C 0.2138(2) -0.11038(18) 0.31023(12) 0.0255(5) Uani 1 1 d . . .
H2B H 0.2086 -0.1723 0.3178 0.031 Uiso 1 1 calc R . .
C3B C 0.2712(2) -0.08546(18) 0.26074(12) 0.0250(5) Uani 1 1 d . . .
H3B H 0.3044 -0.1309 0.2357 0.030 Uiso 1 1 calc R . .
C4B C 0.2805(2) 0.00615(18) 0.24739(12) 0.0250(5) Uani 1 1 d . . .
C5B C 0.2249(2) 0.06945(18) 0.28480(12) 0.0259(6) Uani 1 1 d . . .
H5B H 0.2245 0.1303 0.2756 0.031 Uiso 1 1 calc R . .
C6B C 0.1694(3) 0.04589(19) 0.33569(12) 0.0268(6) Uani 1 1 d . . .
H6B H 0.1363 0.0914 0.3607 0.032 Uiso 1 1 calc R . .
C7B C 0.1037(3) -0.0733(2) 0.40239(13) 0.0348(7) Uani 1 1 d . . .
H7B H 0.0706 -0.1399 0.3933 0.042 Uiso 1 1 calc R . .
C8B C -0.0071(3) -0.0209(3) 0.41923(14) 0.0459(8) Uani 1 1 d . . .
H8AB H -0.0743 -0.0298 0.3859 0.055 Uiso 1 1 calc R . .
H8BB H 0.0235 0.0445 0.4290 0.055 Uiso 1 1 calc R . .
H8CB H -0.0415 -0.0439 0.4536 0.055 Uiso 1 1 calc R . .
C9B C 0.2091(3) -0.0619(2) 0.45433(14) 0.0444(8) Uani 1 1 d . . .
H9AB H 0.1724 -0.0801 0.4894 0.053 Uiso 1 1 calc R . .
H9BB H 0.2467 0.0024 0.4624 0.053 Uiso 1 1 calc R . .
H9CB H 0.2753 -0.1007 0.4444 0.053 Uiso 1 1 calc R . .
C10B C 0.3471(3) 0.0357(2) 0.19649(13) 0.0317(6) Uani 1 1 d . . .
H10D H 0.2962 0.0762 0.1760 0.038 Uiso 1 1 calc R . .
H10E H 0.3569 -0.0185 0.1690 0.038 Uiso 1 1 calc R . .
H10F H 0.4314 0.0685 0.2114 0.038 Uiso 1 1 calc R . .
C11B C -0.1282(2) -0.09343(18) 0.13930(12) 0.0237(5) Uani 1 1 d . . .
C12B C -0.1584(2) -0.01483(18) 0.17257(11) 0.0232(5) Uani 1 1 d . . .
C13B C -0.2759(3) 0.0168(2) 0.15962(13) 0.0298(6) Uani 1 1 d . . .
H13B H -0.2966 0.0706 0.1818 0.036 Uiso 1 1 calc R . .
C14B C -0.3624(3) -0.0304(2) 0.11428(13) 0.0343(7) Uani 1 1 d . . .
H14B H -0.4432 -0.0097 0.1061 0.041 Uiso 1 1 calc R . .
C15B C -0.3320(3) -0.1075(2) 0.08081(13) 0.0338(7) Uani 1 1 d . . .
H15B H -0.3913 -0.1392 0.0494 0.041 Uiso 1 1 calc R . .
C16B C -0.2149(3) -0.13840(19) 0.09314(12) 0.0286(6) Uani 1 1 d . . .
H16B H -0.1937 -0.1909 0.0698 0.034 Uiso 1 1 calc R . .
C17B C -0.1194(3) 0.08475(19) 0.26843(12) 0.0287(6) Uani 1 1 d . . .
H17D H -0.0518 0.1191 0.2973 0.034 Uiso 1 1 calc R . .
H17E H -0.1687 0.0388 0.2874 0.034 Uiso 1 1 calc R . .
H17F H -0.1761 0.1270 0.2536 0.034 Uiso 1 1 calc R . .
C18B C 0.0049(3) 0.11248(18) 0.18855(13) 0.0288(6) Uani 1 1 d . . .
H18D H 0.0692 0.1508 0.2172 0.035 Uiso 1 1 calc R . .
H18E H -0.0584 0.1503 0.1737 0.035 Uiso 1 1 calc R . .
H18F H 0.0464 0.0850 0.1556 0.035 Uiso 1 1 calc R . .
C21B C 0.1242(2) -0.11423(18) 0.10431(11) 0.0231(5) Uani 1 1 d . . .
C22B C 0.1089(3) -0.0447(2) 0.06917(12) 0.0293(6) Uani 1 1 d . . .
H22B H 0.0395 -0.0096 0.0730 0.035 Uiso 1 1 calc R . .
C23B C 0.1946(3) -0.0267(2) 0.02869(13) 0.0366(7) Uani 1 1 d . . .
H23B H 0.1845 0.0215 0.0054 0.044 Uiso 1 1 calc R . .
C24B C 0.2941(3) -0.0783(2) 0.02220(13) 0.0376(7) Uani 1 1 d . . .
H24B H 0.3530 -0.0653 -0.0053 0.045 Uiso 1 1 calc R . .
C25B C 0.3087(3) -0.1486(2) 0.05545(14) 0.0358(7) Uani 1 1 d . . .
H25B H 0.3763 -0.1850 0.0500 0.043 Uiso 1 1 calc R . .
C26B C 0.2250(3) -0.1669(2) 0.09709(12) 0.0292(6) Uani 1 1 d . . .
H26B H 0.2363 -0.2148 0.1204 0.035 Uiso 1 1 calc R . .
C31B C -0.0004(2) -0.25855(18) 0.15634(12) 0.0252(5) Uani 1 1 d . . .
C32B C 0.0148(2) -0.30224(19) 0.20634(13) 0.0274(6) Uani 1 1 d . . .
H32B H 0.0373 -0.2670 0.2440 0.033 Uiso 1 1 calc R . .
C33B C -0.0028(3) -0.3974(2) 0.20142(15) 0.0353(7) Uani 1 1 d . . .
H33B H 0.0078 -0.4269 0.2358 0.042 Uiso 1 1 calc R . .
C34B C -0.0352(3) -0.4492(2) 0.14722(17) 0.0445(8) Uani 1 1 d . . .
H34B H -0.0497 -0.5141 0.1443 0.053 Uiso 1 1 calc R . .
C35B C -0.0467(3) -0.4068(2) 0.09706(17) 0.0475(8) Uani 1 1 d . . .
H35B H -0.0672 -0.4428 0.0595 0.057 Uiso 1 1 calc R . .
C36B C -0.0286(3) -0.3112(2) 0.10104(14) 0.0360(7) Uani 1 1 d . . .
H36B H -0.0353 -0.2822 0.0663 0.043 Uiso 1 1 calc R . .
Cl2 Cl 0.13832(7) 0.29151(5) 0.31443(4) 0.03591(16) Uani 1 1 d . . .
Cl3 Cl 0.61748(8) 0.24457(6) 0.25718(4) 0.04116(18) Uani 1 1 d . . .
Cl1S Cl 0.44378(9) 0.65559(7) 0.56993(4) 0.0545(2) Uani 1 1 d . . .
Cl2S Cl 0.58879(12) 0.82952(7) 0.55846(5) 0.0641(3) Uani 1 1 d . . .
C1S C 0.5610(4) 0.7434(3) 0.60380(16) 0.0508(9) Uani 1 1 d . . .
H1SA H 0.6416 0.7172 0.6132 0.061 Uiso 1 1 calc R . .
H1SB H 0.5337 0.7707 0.6414 0.061 Uiso 1 1 calc R . .
Cl3S Cl 0.14743(11) 0.79058(6) 0.58083(4) 0.0567(2) Uani 1 1 d . . .
Cl4S Cl 0.12010(8) 0.59018(6) 0.56544(4) 0.04622(19) Uani 1 1 d . . .
C2S C 0.1402(3) 0.6914(2) 0.61658(14) 0.0390(7) Uani 1 1 d . . .
H2SA H 0.0681 0.6907 0.6411 0.047 Uiso 1 1 calc R . .
H2SB H 0.2200 0.6931 0.6432 0.047 Uiso 1 1 calc R . .
Cl5S Cl 0.02442(14) 0.20183(7) 0.05123(4) 0.0736(3) Uani 1 1 d . . .
Cl6S Cl 0.17236(15) 0.38151(9) 0.07424(6) 0.0884(4) Uani 1 1 d . . .
C3S C 0.1040(4) 0.2888(3) 0.10619(16) 0.0532(9) Uani 1 1 d . . .
H3SA H 0.0424 0.3103 0.1331 0.064 Uiso 1 1 calc R . .
H3SB H 0.1716 0.2635 0.1298 0.064 Uiso 1 1 calc R . .
Cl7S Cl 0.49702(18) 0.19563(15) 0.07864(6) 0.1162(6) Uani 1 1 d . . .
Cl8S Cl 0.6999(2) 0.34541(12) 0.07951(7) 0.1238(7) Uani 1 1 d . . .
C4S C 0.6614(5) 0.2490(4) 0.1046(2) 0.0894(17) Uani 1 1 d . . .
H4SA H 0.6710 0.2601 0.1483 0.107 Uiso 1 1 calc R . .
H4SB H 0.7218 0.2055 0.0925 0.107 Uiso 1 1 calc R . .
O1S O 0.3223(2) 0.26189(18) 0.20882(11) 0.0484(6) Uani 1 1 d D . .
H1OA H 0.2844 0.2723 0.2395 0.073 Uiso 1 1 d D . .
H1OB H 0.3997 0.2550 0.2187 0.073 Uiso 1 1 d D . .
O2S O 0.9071(3) 0.3348(2) 0.22061(13) 0.0640(8) Uani 1 1 d D . .
H2OA H 0.8341 0.3153 0.2298 0.096 Uiso 1 1 d D . .
H2OB H 0.9649 0.3249 0.2466 0.096 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'
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
C3A Ru1A N1A 145.31(10) . . ?
C3A Ru1A C2A 37.60(10) . . ?
N1A Ru1A C2A 167.90(9) . . ?
C3A Ru1A C5A 66.43(11) . . ?
N1A Ru1A C5A 93.19(9) . . ?
C2A Ru1A C5A 78.20(10) . . ?
C3A Ru1A C4A 37.57(10) . . ?
N1A Ru1A C4A 110.27(9) . . ?
C2A Ru1A C4A 67.61(10) . . ?
C5A Ru1A C4A 36.79(11) . . ?
C3A Ru1A C6A 78.45(10) . . ?
N1A Ru1A C6A 102.22(9) . . ?
C2A Ru1A C6A 65.81(10) . . ?
C5A Ru1A C6A 36.63(11) . . ?
C4A Ru1A C6A 66.59(11) . . ?
C3A Ru1A C1A 67.17(10) . . ?
N1A Ru1A C1A 131.48(9) . . ?
C2A Ru1A C1A 37.00(10) . . ?
C5A Ru1A C1A 65.82(10) . . ?
C4A Ru1A C1A 79.28(10) . . ?
C6A Ru1A C1A 36.11(10) . . ?
C3A Ru1A P1A 92.33(8) . . ?
N1A Ru1A P1A 81.27(6) . . ?
C2A Ru1A P1A 110.81(7) . . ?
C5A Ru1A P1A 132.81(8) . . ?
C4A Ru1A P1A 101.78(8) . . ?
C6A Ru1A P1A 168.37(8) . . ?
C1A Ru1A P1A 145.30(7) . . ?
C3A Ru1A Cl1A 129.79(8) . . ?
N1A Ru1A Cl1A 83.73(6) . . ?
C2A Ru1A Cl1A 97.76(7) . . ?
C5A Ru1A Cl1A 142.02(8) . . ?
C4A Ru1A Cl1A 165.31(8) . . ?
C6A Ru1A Cl1A 107.05(8) . . ?
C1A Ru1A Cl1A 88.13(7) . . ?
P1A Ru1A Cl1A 84.27(2) . . ?
C11A P1A C21A 108.74(12) . . ?
C11A P1A C31A 104.64(12) . . ?
C21A P1A C31A 101.36(12) . . ?
C11A P1A Ru1A 101.79(9) . . ?
C21A P1A Ru1A 119.04(9) . . ?
C31A P1A Ru1A 120.21(9) . . ?
C12A N1A C18A 111.7(2) . . ?
C12A N1A C17A 105.0(2) . . ?
C18A N1A C17A 107.7(2) . . ?
C12A N1A Ru1A 113.70(15) . . ?
C18A N1A Ru1A 107.96(16) . . ?
C17A N1A Ru1A 110.61(16) . . ?
C6A C1A C2A 118.1(3) . . ?
C6A C1A C7A 122.2(3) . . ?
C2A C1A C7A 119.7(2) . . ?
C6A C1A Ru1A 71.62(16) . . ?
C2A C1A Ru1A 68.48(15) . . ?
C7A C1A Ru1A 131.52(19) . . ?
C3A C2A C1A 120.9(2) . . ?
C3A C2A Ru1A 70.21(15) . . ?
C1A C2A Ru1A 74.52(15) . . ?
C2A C3A C4A 121.6(3) . . ?
C2A C3A Ru1A 72.20(15) . . ?
C4A C3A Ru1A 74.01(16) . . ?
C5A C4A C3A 116.4(3) . . ?
C5A C4A C10A 121.1(3) . . ?
C3A C4A C10A 122.5(3) . . ?
C5A C4A Ru1A 70.83(15) . . ?
C3A C4A Ru1A 68.42(15) . . ?
C10A C4A Ru1A 131.7(2) . . ?
C4A C5A C6A 122.7(3) . . ?
C4A C5A Ru1A 72.38(15) . . ?
C6A C5A Ru1A 73.36(15) . . ?
C1A C6A C5A 120.3(3) . . ?
C1A C6A Ru1A 72.27(15) . . ?
C5A C6A Ru1A 70.02(15) . . ?
C1A C7A C8A 114.5(3) . . ?
C1A C7A C9A 107.9(3) . . ?
C8A C7A C9A 110.1(3) . . ?
C12A C11A C16A 119.4(2) . . ?
C12A C11A P1A 116.6(2) . . ?
C16A C11A P1A 124.0(2) . . ?
C11A C12A C13A 120.3(3) . . ?
C11A C12A N1A 118.6(2) . . ?
C13A C12A N1A 120.8(2) . . ?
C14A C13A C12A 119.4(3) . . ?
C15A C14A C13A 120.9(3) . . ?
C14A C15A C16A 119.8(3) . . ?
C15A C16A C11A 120.2(3) . . ?
C22A C21A C26A 119.2(2) . . ?
C22A C21A P1A 120.6(2) . . ?
C26A C21A P1A 120.2(2) . . ?
C21A C22A C23A 120.1(3) . . ?
C24A C23A C22A 120.3(3) . . ?
C25A C24A C23A 120.1(3) . . ?
C24A C25A C26A 120.0(3) . . ?
C25A C26A C21A 120.2(3) . . ?
C32A C31A C36A 119.4(3) . . ?
C32A C31A P1A 121.5(2) . . ?
C36A C31A P1A 119.1(2) . . ?
C33A C32A C31A 120.4(3) . . ?
C34A C33A C32A 119.7(3) . . ?
C35A C34A C33A 120.2(3) . . ?
C34A C35A C36A 120.9(3) . . ?
C35A C36A C31A 119.3(3) . . ?
C3B Ru1B C2B 37.53(10) . . ?
C3B Ru1B N1B 147.88(9) . . ?
C2B Ru1B N1B 165.56(9) . . ?
C3B Ru1B C5B 66.30(10) . . ?
C2B Ru1B C5B 78.31(10) . . ?
N1B Ru1B C5B 93.25(9) . . ?
C3B Ru1B C4B 37.37(10) . . ?
C2B Ru1B C4B 67.44(10) . . ?
N1B Ru1B C4B 112.30(9) . . ?
C5B Ru1B C4B 36.73(10) . . ?
C3B Ru1B C6B 78.28(10) . . ?
C2B Ru1B C6B 65.78(10) . . ?
N1B Ru1B C6B 100.47(9) . . ?
C5B Ru1B C6B 36.83(10) . . ?
C4B Ru1B C6B 66.55(10) . . ?
C3B Ru1B C1B 67.28(10) . . ?
C2B Ru1B C1B 37.25(10) . . ?
N1B Ru1B C1B 128.49(9) . . ?
C5B Ru1B C1B 65.98(10) . . ?
C4B Ru1B C1B 79.29(10) . . ?
C6B Ru1B C1B 35.93(10) . . ?
C3B Ru1B P1B 92.99(7) . . ?
C2B Ru1B P1B 112.48(7) . . ?
N1B Ru1B P1B 81.92(6) . . ?
C5B Ru1B P1B 130.91(7) . . ?
C4B Ru1B P1B 100.87(7) . . ?
C6B Ru1B P1B 167.23(7) . . ?
C1B Ru1B P1B 147.59(7) . . ?
C3B Ru1B Cl1B 127.55(7) . . ?
C2B Ru1B Cl1B 96.57(7) . . ?
N1B Ru1B Cl1B 83.56(6) . . ?
C5B Ru1B Cl1B 144.95(7) . . ?
C4B Ru1B Cl1B 163.93(7) . . ?
C6B Ru1B Cl1B 109.35(7) . . ?
C1B Ru1B Cl1B 88.86(7) . . ?
P1B Ru1B Cl1B 83.34(2) . . ?
C21B P1B C11B 105.47(12) . . ?
C21B P1B C31B 101.87(12) . . ?
C11B P1B C31B 108.64(12) . . ?
C21B P1B Ru1B 118.85(8) . . ?
C11B P1B Ru1B 101.57(9) . . ?
C31B P1B Ru1B 119.49(9) . . ?
C12B N1B C17B 112.0(2) . . ?
C12B N1B C18B 106.0(2) . . ?
C17B N1B C18B 106.4(2) . . ?
C12B N1B Ru1B 112.50(15) . . ?
C17B N1B Ru1B 108.20(16) . . ?
C18B N1B Ru1B 111.52(15) . . ?
C6B C1B C2B 117.8(2) . . ?
C6B C1B C7B 122.5(3) . . ?
C2B C1B C7B 119.7(3) . . ?
C6B C1B Ru1B 71.87(15) . . ?
C2B C1B Ru1B 68.20(15) . . ?
C7B C1B Ru1B 130.4(2) . . ?
C3B C2B C1B 121.2(2) . . ?
C3B C2B Ru1B 70.85(15) . . ?
C1B C2B Ru1B 74.55(15) . . ?
C2B C3B C4B 121.4(2) . . ?
C2B C3B Ru1B 71.63(15) . . ?
C4B C3B Ru1B 73.92(15) . . ?
C5B C4B C3B 116.6(2) . . ?
C5B C4B C10B 120.9(2) . . ?
C3B C4B C10B 122.5(2) . . ?
C5B C4B Ru1B 70.48(15) . . ?
C3B C4B Ru1B 68.71(14) . . ?
C10B C4B Ru1B 132.07(19) . . ?
C4B C5B C6B 122.6(2) . . ?
C4B C5B Ru1B 72.79(15) . . ?
C6B C5B Ru1B 73.53(15) . . ?
C1B C6B C5B 120.3(2) . . ?
C1B C6B Ru1B 72.20(15) . . ?
C5B C6B Ru1B 69.63(15) . . ?
C1B C7B C8B 114.0(3) . . ?
C1B C7B C9B 108.1(3) . . ?
C8B C7B C9B 110.4(3) . . ?
C16B C11B C12B 119.5(2) . . ?
C16B C11B P1B 124.0(2) . . ?
C12B C11B P1B 116.4(2) . . ?
C13B C12B C11B 119.8(2) . . ?
C13B C12B N1B 120.9(2) . . ?
C11B C12B N1B 119.2(2) . . ?
C14B C13B C12B 119.8(3) . . ?
C15B C14B C13B 120.5(3) . . ?
C14B C15B C16B 119.8(3) . . ?
C15B C16B C11B 120.6(3) . . ?
C22B C21B C26B 119.1(2) . . ?
C22B C21B P1B 121.8(2) . . ?
C26B C21B P1B 119.0(2) . . ?
C23B C22B C21B 120.3(3) . . ?
C24B C23B C22B 120.2(3) . . ?
C23B C24B C25B 120.2(3) . . ?
C24B C25B C26B 120.5(3) . . ?
C25B C26B C21B 119.7(3) . . ?
C32B C31B C36B 119.3(3) . . ?
C32B C31B P1B 120.2(2) . . ?
C36B C31B P1B 120.4(2) . . ?
C31B C32B C33B 120.1(3) . . ?
C34B C33B C32B 120.5(3) . . ?
C33B C34B C35B 119.9(3) . . ?
C34B C35B C36B 120.4(3) . . ?
C31B C36B C35B 119.7(3) . . ?
Cl1S C1S Cl2S 111.9(2) . . ?
Cl3S C2S Cl4S 111.73(17) . . ?
Cl6S C3S Cl5S 110.9(2) . . ?
Cl8S C4S Cl7S 113.9(3) . . ?
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
Ru1A C3A 2.173(3) . ?
Ru1A N1A 2.199(2) . ?
Ru1A C2A 2.199(3) . ?
Ru1A C5A 2.227(3) . ?
Ru1A C4A 2.247(3) . ?
Ru1A C6A 2.270(3) . ?
Ru1A C1A 2.278(3) . ?
Ru1A P1A 2.3059(7) . ?
Ru1A Cl1A 2.3944(6) . ?
P1A C11A 1.815(3) . ?
P1A C21A 1.826(3) . ?
P1A C31A 1.826(3) . ?
N1A C12A 1.485(3) . ?
N1A C18A 1.499(3) . ?
N1A C17A 1.507(3) . ?
C1A C6A 1.410(4) . ?
C1A C2A 1.423(4) . ?
C1A C7A 1.509(4) . ?
C2A C3A 1.409(4) . ?
C3A C4A 1.425(4) . ?
C4A C5A 1.412(4) . ?
C4A C10A 1.498(4) . ?
C5A C6A 1.413(4) . ?
C7A C8A 1.526(4) . ?
C7A C9A 1.535(4) . ?
C11A C12A 1.390(4) . ?
C11A C16A 1.398(4) . ?
C12A C13A 1.391(4) . ?
C13A C14A 1.386(4) . ?
C14A C15A 1.379(5) . ?
C15A C16A 1.383(4) . ?
C21A C22A 1.388(4) . ?
C21A C26A 1.394(4) . ?
C22A C23A 1.392(4) . ?
C23A C24A 1.379(5) . ?
C24A C25A 1.378(5) . ?
C25A C26A 1.392(4) . ?
C31A C32A 1.391(4) . ?
C31A C36A 1.396(4) . ?
C32A C33A 1.388(4) . ?
C33A C34A 1.379(5) . ?
C34A C35A 1.371(5) . ?
C35A C36A 1.386(4) . ?
Ru1B C3B 2.180(2) . ?
Ru1B C2B 2.190(3) . ?
Ru1B N1B 2.209(2) . ?
Ru1B C5B 2.219(3) . ?
Ru1B C4B 2.248(3) . ?
Ru1B C6B 2.269(3) . ?
Ru1B C1B 2.274(3) . ?
Ru1B P1B 2.3005(7) . ?
Ru1B Cl1B 2.3982(6) . ?
P1B C21B 1.821(3) . ?
P1B C11B 1.822(3) . ?
P1B C31B 1.828(3) . ?
N1B C12B 1.482(3) . ?
N1B C17B 1.497(3) . ?
N1B C18B 1.504(3) . ?
C1B C6B 1.401(4) . ?
C1B C2B 1.428(4) . ?
C1B C7B 1.510(4) . ?
C2B C3B 1.406(4) . ?
C3B C4B 1.420(4) . ?
C4B C5B 1.408(4) . ?
C4B C10B 1.505(4) . ?
C5B C6B 1.419(4) . ?
C7B C8B 1.529(4) . ?
C7B C9B 1.534(4) . ?
C11B C16B 1.387(4) . ?
C11B C12B 1.397(4) . ?
C12B C13B 1.394(4) . ?
C13B C14B 1.385(4) . ?
C14B C15B 1.382(4) . ?
C15B C16B 1.383(4) . ?
C21B C22B 1.394(4) . ?
C21B C26B 1.398(4) . ?
C22B C23B 1.387(4) . ?
C23B C24B 1.375(5) . ?
C24B C25B 1.375(5) . ?
C25B C26B 1.394(4) . ?
C31B C32B 1.387(4) . ?
C31B C36B 1.395(4) . ?
C32B C33B 1.390(4) . ?
C33B C34B 1.373(5) . ?
C34B C35B 1.376(5) . ?
C35B C36B 1.398(4) . ?
Cl1S C1S 1.750(4) . ?
Cl2S C1S 1.757(4) . ?
Cl3S C2S 1.763(3) . ?
Cl4S C2S 1.768(3) . ?
Cl5S C3S 1.770(4) . ?
Cl6S C3S 1.752(4) . ?
Cl7S C4S 1.845(6) . ?
Cl8S C4S 1.627(6) . ?
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
O1S H1OA Cl2 0.85 2.43 3.268(3) 168.8 .
O1S H1OB Cl3 0.85 2.41 3.264(3) 173.8 .
O2S H2OA Cl3 0.85 2.58 3.430(3) 176.0 .
O2S H2OB Cl2 0.85 2.42 3.273(3) 175.6 1_655
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
C3A Ru1A P1A C11A -165.76(11) . . . . ?
N1A Ru1A P1A C11A -20.03(10) . . . . ?
C2A Ru1A P1A C11A 160.63(12) . . . . ?
C5A Ru1A P1A C11A -106.27(13) . . . . ?
C4A Ru1A P1A C11A -129.07(11) . . . . ?
C6A Ru1A P1A C11A -128.5(4) . . . . ?
C1A Ru1A P1A C11A 142.79(15) . . . . ?
Cl1A Ru1A P1A C11A 64.48(9) . . . . ?
C3A Ru1A P1A C21A 74.82(12) . . . . ?
N1A Ru1A P1A C21A -139.46(11) . . . . ?
C2A Ru1A P1A C21A 41.21(12) . . . . ?
C5A Ru1A P1A C21A 134.30(14) . . . . ?
C4A Ru1A P1A C21A 111.51(12) . . . . ?
C6A Ru1A P1A C21A 112.1(4) . . . . ?
C1A Ru1A P1A C21A 23.37(16) . . . . ?
Cl1A Ru1A P1A C21A -54.94(10) . . . . ?
C3A Ru1A P1A C31A -50.91(13) . . . . ?
N1A Ru1A P1A C31A 94.81(12) . . . . ?
C2A Ru1A P1A C31A -84.52(13) . . . . ?
C5A Ru1A P1A C31A 8.57(15) . . . . ?
C4A Ru1A P1A C31A -14.22(13) . . . . ?
C6A Ru1A P1A C31A -13.6(4) . . . . ?
C1A Ru1A P1A C31A -102.36(17) . . . . ?
Cl1A Ru1A P1A C31A 179.33(11) . . . . ?
C3A Ru1A N1A C12A 108.0(2) . . . . ?
C2A Ru1A N1A C12A -156.4(4) . . . . ?
C5A Ru1A N1A C12A 159.47(18) . . . . ?
C4A Ru1A N1A C12A 126.03(17) . . . . ?
C6A Ru1A N1A C12A -164.66(17) . . . . ?
C1A Ru1A N1A C12A -140.42(17) . . . . ?
P1A Ru1A N1A C12A 26.62(16) . . . . ?
Cl1A Ru1A N1A C12A -58.52(16) . . . . ?
C3A Ru1A N1A C18A -127.51(19) . . . . ?
C2A Ru1A N1A C18A -31.9(5) . . . . ?
C5A Ru1A N1A C18A -76.07(18) . . . . ?
C4A Ru1A N1A C18A -109.51(17) . . . . ?
C6A Ru1A N1A C18A -40.20(18) . . . . ?
C1A Ru1A N1A C18A -16.0(2) . . . . ?
P1A Ru1A N1A C18A 151.08(16) . . . . ?
Cl1A Ru1A N1A C18A 65.94(16) . . . . ?
C3A Ru1A N1A C17A -9.9(3) . . . . ?
C2A Ru1A N1A C17A 85.8(5) . . . . ?
C5A Ru1A N1A C17A 41.58(18) . . . . ?
C4A Ru1A N1A C17A 8.14(19) . . . . ?
C6A Ru1A N1A C17A 77.45(18) . . . . ?
C1A Ru1A N1A C17A 101.69(19) . . . . ?
P1A Ru1A N1A C17A -91.27(16) . . . . ?
Cl1A Ru1A N1A C17A -176.41(17) . . . . ?
C3A Ru1A C1A C6A 102.03(19) . . . . ?
N1A Ru1A C1A C6A -42.9(2) . . . . ?
C2A Ru1A C1A C6A 131.6(2) . . . . ?
C5A Ru1A C1A C6A 28.69(17) . . . . ?
C4A Ru1A C1A C6A 64.74(18) . . . . ?
P1A Ru1A C1A C6A 160.01(14) . . . . ?
Cl1A Ru1A C1A C6A -122.86(16) . . . . ?
C3A Ru1A C1A C2A -29.56(16) . . . . ?
N1A Ru1A C1A C2A -174.51(14) . . . . ?
C5A Ru1A C1A C2A -102.91(18) . . . . ?
C4A Ru1A C1A C2A -66.85(17) . . . . ?
C6A Ru1A C1A C2A -131.6(2) . . . . ?
P1A Ru1A C1A C2A 28.4(2) . . . . ?
Cl1A Ru1A C1A C2A 105.55(15) . . . . ?
C3A Ru1A C1A C7A -140.8(3) . . . . ?
N1A Ru1A C1A C7A 74.2(3) . . . . ?
C2A Ru1A C1A C7A -111.2(3) . . . . ?
C5A Ru1A C1A C7A 145.8(3) . . . . ?
C4A Ru1A C1A C7A -178.1(3) . . . . ?
C6A Ru1A C1A C7A 117.2(3) . . . . ?
P1A Ru1A C1A C7A -82.8(3) . . . . ?
Cl1A Ru1A C1A C7A -5.7(3) . . . . ?
C6A C1A C2A C3A 1.3(4) . . . . ?
C7A C1A C2A C3A -178.6(2) . . . . ?
Ru1A C1A C2A C3A 54.9(2) . . . . ?
C6A C1A C2A Ru1A -53.5(2) . . . . ?
C7A C1A C2A Ru1A 126.5(2) . . . . ?
N1A Ru1A C2A C3A -111.8(4) . . . . ?
C5A Ru1A C2A C3A -66.52(17) . . . . ?
C4A Ru1A C2A C3A -29.54(16) . . . . ?
C6A Ru1A C2A C3A -102.92(18) . . . . ?
C1A Ru1A C2A C3A -131.8(2) . . . . ?
P1A Ru1A C2A C3A 65.03(16) . . . . ?
Cl1A Ru1A C2A C3A 151.83(14) . . . . ?
C3A Ru1A C2A C1A 131.8(2) . . . . ?
N1A Ru1A C2A C1A 20.0(5) . . . . ?
C5A Ru1A C2A C1A 65.29(17) . . . . ?
C4A Ru1A C2A C1A 102.27(18) . . . . ?
C6A Ru1A C2A C1A 28.89(16) . . . . ?
P1A Ru1A C2A C1A -163.16(14) . . . . ?
Cl1A Ru1A C2A C1A -76.36(15) . . . . ?
C1A C2A C3A C4A 0.6(4) . . . . ?
Ru1A C2A C3A C4A 57.5(2) . . . . ?
C1A C2A C3A Ru1A -56.9(2) . . . . ?
N1A Ru1A C3A C2A 160.01(16) . . . . ?
C5A Ru1A C3A C2A 101.60(18) . . . . ?
C4A Ru1A C3A C2A 131.6(2) . . . . ?
C6A Ru1A C3A C2A 65.16(16) . . . . ?
C1A Ru1A C3A C2A 29.13(15) . . . . ?
P1A Ru1A C3A C2A -121.99(15) . . . . ?
Cl1A Ru1A C3A C2A -37.50(19) . . . . ?
N1A Ru1A C3A C4A 28.4(3) . . . . ?
C2A Ru1A C3A C4A -131.6(2) . . . . ?
C5A Ru1A C3A C4A -30.02(16) . . . . ?
C6A Ru1A C3A C4A -66.45(17) . . . . ?
C1A Ru1A C3A C4A -102.49(18) . . . . ?
P1A Ru1A C3A C4A 106.39(16) . . . . ?
Cl1A Ru1A C3A C4A -169.12(13) . . . . ?
C2A C3A C4A C5A -2.8(4) . . . . ?
Ru1A C3A C4A C5A 53.8(2) . . . . ?
C2A C3A C4A C10A 176.8(3) . . . . ?
Ru1A C3A C4A C10A -126.6(3) . . . . ?
C2A C3A C4A Ru1A -56.7(2) . . . . ?
C3A Ru1A C4A C5A -130.0(2) . . . . ?
N1A Ru1A C4A C5A 66.73(18) . . . . ?
C2A Ru1A C4A C5A -100.48(18) . . . . ?
C6A Ru1A C4A C5A -28.20(16) . . . . ?
C1A Ru1A C4A C5A -63.71(17) . . . . ?
P1A Ru1A C4A C5A 151.67(15) . . . . ?
Cl1A Ru1A C4A C5A -95.1(3) . . . . ?
N1A Ru1A C4A C3A -163.23(15) . . . . ?
C2A Ru1A C4A C3A 29.56(16) . . . . ?
C5A Ru1A C4A C3A 130.0(2) . . . . ?
C6A Ru1A C4A C3A 101.84(18) . . . . ?
C1A Ru1A C4A C3A 66.33(17) . . . . ?
P1A Ru1A C4A C3A -78.29(16) . . . . ?
Cl1A Ru1A C4A C3A 34.9(4) . . . . ?
C3A Ru1A C4A C10A 115.0(4) . . . . ?
N1A Ru1A C4A C10A -48.2(3) . . . . ?
C2A Ru1A C4A C10A 144.6(3) . . . . ?
C5A Ru1A C4A C10A -115.0(4) . . . . ?
C6A Ru1A C4A C10A -143.2(3) . . . . ?
C1A Ru1A C4A C10A -178.7(3) . . . . ?
P1A Ru1A C4A C10A 36.7(3) . . . . ?
Cl1A Ru1A C4A C10A 149.9(2) . . . . ?
C3A C4A C5A C6A 3.2(4) . . . . ?
C10A C4A C5A C6A -176.4(3) . . . . ?
Ru1A C4A C5A C6A 55.9(2) . . . . ?
C3A C4A C5A Ru1A -52.6(2) . . . . ?
C10A C4A C5A Ru1A 127.8(3) . . . . ?
C3A Ru1A C5A C4A 30.62(16) . . . . ?
N1A Ru1A C5A C4A -120.33(17) . . . . ?
C2A Ru1A C5A C4A 68.25(17) . . . . ?
C6A Ru1A C5A C4A 133.4(3) . . . . ?
C1A Ru1A C5A C4A 105.07(18) . . . . ?
P1A Ru1A C5A C4A -39.3(2) . . . . ?
Cl1A Ru1A C5A C4A 155.77(13) . . . . ?
C3A Ru1A C5A C6A -102.76(18) . . . . ?
N1A Ru1A C5A C6A 106.29(17) . . . . ?
C2A Ru1A C5A C6A -65.13(17) . . . . ?
C4A Ru1A C5A C6A -133.4(3) . . . . ?
C1A Ru1A C5A C6A -28.31(16) . . . . ?
P1A Ru1A C5A C6A -172.66(13) . . . . ?
Cl1A Ru1A C5A C6A 22.4(2) . . . . ?
C2A C1A C6A C5A -1.0(4) . . . . ?
C7A C1A C6A C5A 179.0(3) . . . . ?
Ru1A C1A C6A C5A -53.0(2) . . . . ?
C2A C1A C6A Ru1A 52.0(2) . . . . ?
C7A C1A C6A Ru1A -128.0(3) . . . . ?
C4A C5A C6A C1A -1.4(4) . . . . ?
Ru1A C5A C6A C1A 54.0(2) . . . . ?
C4A C5A C6A Ru1A -55.4(2) . . . . ?
C3A Ru1A C6A C1A -66.94(17) . . . . ?
N1A Ru1A C6A C1A 148.53(16) . . . . ?
C2A Ru1A C6A C1A -29.57(16) . . . . ?
C5A Ru1A C6A C1A -132.8(3) . . . . ?
C4A Ru1A C6A C1A -104.46(18) . . . . ?
P1A Ru1A C6A C1A -105.1(4) . . . . ?
Cl1A Ru1A C6A C1A 61.42(17) . . . . ?
C3A Ru1A C6A C5A 65.84(17) . . . . ?
N1A Ru1A C6A C5A -78.69(17) . . . . ?
C2A Ru1A C6A C5A 103.21(19) . . . . ?
C4A Ru1A C6A C5A 28.32(17) . . . . ?
C1A Ru1A C6A C5A 132.8(3) . . . . ?
P1A Ru1A C6A C5A 27.7(5) . . . . ?
Cl1A Ru1A C6A C5A -165.80(15) . . . . ?
C6A C1A C7A C8A 29.5(4) . . . . ?
C2A C1A C7A C8A -150.6(3) . . . . ?
Ru1A C1A C7A C8A -64.0(4) . . . . ?
C6A C1A C7A C9A -93.5(3) . . . . ?
C2A C1A C7A C9A 86.4(3) . . . . ?
Ru1A C1A C7A C9A 173.0(2) . . . . ?
C21A P1A C11A C12A 141.0(2) . . . . ?
C31A P1A C11A C12A -111.4(2) . . . . ?
Ru1A P1A C11A C12A 14.5(2) . . . . ?
C21A P1A C11A C16A -40.6(3) . . . . ?
C31A P1A C11A C16A 67.1(3) . . . . ?
Ru1A P1A C11A C16A -167.1(2) . . . . ?
C16A C11A C12A C13A 1.1(4) . . . . ?
P1A C11A C12A C13A 179.6(2) . . . . ?
C16A C11A C12A N1A -172.6(2) . . . . ?
P1A C11A C12A N1A 5.9(3) . . . . ?
C18A N1A C12A C11A -148.1(2) . . . . ?
C17A N1A C12A C11A 95.4(3) . . . . ?
Ru1A N1A C12A C11A -25.6(3) . . . . ?
C18A N1A C12A C13A 38.2(3) . . . . ?
C17A N1A C12A C13A -78.3(3) . . . . ?
Ru1A N1A C12A C13A 160.6(2) . . . . ?
C11A C12A C13A C14A 0.5(4) . . . . ?
N1A C12A C13A C14A 174.2(3) . . . . ?
C12A C13A C14A C15A -1.3(5) . . . . ?
C13A C14A C15A C16A 0.4(5) . . . . ?
C14A C15A C16A C11A 1.3(5) . . . . ?
C12A C11A C16A C15A -2.1(4) . . . . ?
P1A C11A C16A C15A 179.5(2) . . . . ?
C11A P1A C21A C22A -116.6(2) . . . . ?
C31A P1A C21A C22A 133.5(2) . . . . ?
Ru1A P1A C21A C22A -0.8(2) . . . . ?
C11A P1A C21A C26A 66.6(2) . . . . ?
C31A P1A C21A C26A -43.3(2) . . . . ?
Ru1A P1A C21A C26A -177.64(19) . . . . ?
C26A C21A C22A C23A -1.6(4) . . . . ?
P1A C21A C22A C23A -178.5(2) . . . . ?
C21A C22A C23A C24A -0.2(4) . . . . ?
C22A C23A C24A C25A 1.4(4) . . . . ?
C23A C24A C25A C26A -0.8(5) . . . . ?
C24A C25A C26A C21A -1.0(5) . . . . ?
C22A C21A C26A C25A 2.2(4) . . . . ?
P1A C21A C26A C25A 179.1(2) . . . . ?
C11A P1A C31A C32A 23.1(3) . . . . ?
C21A P1A C31A C32A 136.1(2) . . . . ?
Ru1A P1A C31A C32A -90.3(2) . . . . ?
C11A P1A C31A C36A -157.3(2) . . . . ?
C21A P1A C31A C36A -44.3(3) . . . . ?
Ru1A P1A C31A C36A 89.4(2) . . . . ?
C36A C31A C32A C33A -0.2(4) . . . . ?
P1A C31A C32A C33A 179.4(2) . . . . ?
C31A C32A C33A C34A 1.3(5) . . . . ?
C32A C33A C34A C35A -1.4(6) . . . . ?
C33A C34A C35A C36A 0.3(6) . . . . ?
C34A C35A C36A C31A 0.8(5) . . . . ?
C32A C31A C36A C35A -0.8(4) . . . . ?
P1A C31A C36A C35A 179.5(3) . . . . ?
C3B Ru1B P1B C21B -52.72(13) . . . . ?
C2B Ru1B P1B C21B -85.81(13) . . . . ?
N1B Ru1B P1B C21B 95.40(12) . . . . ?
C5B Ru1B P1B C21B 8.12(14) . . . . ?
C4B Ru1B P1B C21B -15.88(12) . . . . ?
C6B Ru1B P1B C21B -6.4(3) . . . . ?
C1B Ru1B P1B C21B -102.97(17) . . . . ?
Cl1B Ru1B P1B C21B 179.81(10) . . . . ?
C3B Ru1B P1B C11B -167.79(11) . . . . ?
C2B Ru1B P1B C11B 159.12(11) . . . . ?
N1B Ru1B P1B C11B -19.67(10) . . . . ?
C5B Ru1B P1B C11B -106.95(12) . . . . ?
C4B Ru1B P1B C11B -130.95(11) . . . . ?
C6B Ru1B P1B C11B -121.4(3) . . . . ?
C1B Ru1B P1B C11B 141.96(15) . . . . ?
Cl1B Ru1B P1B C11B 64.74(9) . . . . ?
C3B Ru1B P1B C31B 72.83(12) . . . . ?
C2B Ru1B P1B C31B 39.74(13) . . . . ?
N1B Ru1B P1B C31B -139.05(11) . . . . ?
C5B Ru1B P1B C31B 133.66(13) . . . . ?
C4B Ru1B P1B C31B 109.66(12) . . . . ?
C6B Ru1B P1B C31B 119.2(3) . . . . ?
C1B Ru1B P1B C31B 22.57(17) . . . . ?
Cl1B Ru1B P1B C31B -54.64(10) . . . . ?
C3B Ru1B N1B C12B 109.9(2) . . . . ?
C2B Ru1B N1B C12B -148.3(3) . . . . ?
C5B Ru1B N1B C12B 158.13(17) . . . . ?
C4B Ru1B N1B C12B 125.73(16) . . . . ?
C6B Ru1B N1B C12B -165.46(16) . . . . ?
C1B Ru1B N1B C12B -140.29(16) . . . . ?
P1B Ru1B N1B C12B 27.25(15) . . . . ?
Cl1B Ru1B N1B C12B -56.91(15) . . . . ?
C3B Ru1B N1B C17B -125.7(2) . . . . ?
C2B Ru1B N1B C17B -23.9(4) . . . . ?
C5B Ru1B N1B C17B -77.55(17) . . . . ?
C4B Ru1B N1B C17B -109.94(17) . . . . ?
C6B Ru1B N1B C17B -41.14(18) . . . . ?
C1B Ru1B N1B C17B -16.0(2) . . . . ?
P1B Ru1B N1B C17B 151.57(16) . . . . ?
Cl1B Ru1B N1B C17B 67.42(16) . . . . ?
C3B Ru1B N1B C18B -9.0(3) . . . . ?
C2B Ru1B N1B C18B 92.8(4) . . . . ?
C5B Ru1B N1B C18B 39.20(18) . . . . ?
C4B Ru1B N1B C18B 6.8(2) . . . . ?
C6B Ru1B N1B C18B 75.61(18) . . . . ?
C1B Ru1B N1B C18B 100.78(19) . . . . ?
P1B Ru1B N1B C18B -91.68(17) . . . . ?
Cl1B Ru1B N1B C18B -175.84(17) . . . . ?
C3B Ru1B C1B C6B 101.69(18) . . . . ?
C2B Ru1B C1B C6B 131.3(2) . . . . ?
N1B Ru1B C1B C6B -45.46(19) . . . . ?
C5B Ru1B C1B C6B 28.57(16) . . . . ?
C4B Ru1B C1B C6B 64.60(16) . . . . ?
P1B Ru1B C1B C6B 158.04(13) . . . . ?
Cl1B Ru1B C1B C6B -126.31(15) . . . . ?
C3B Ru1B C1B C2B -29.57(16) . . . . ?
N1B Ru1B C1B C2B -176.72(14) . . . . ?
C5B Ru1B C1B C2B -102.69(17) . . . . ?
C4B Ru1B C1B C2B -66.66(16) . . . . ?
C6B Ru1B C1B C2B -131.3(2) . . . . ?
P1B Ru1B C1B C2B 26.8(2) . . . . ?
Cl1B Ru1B C1B C2B 102.43(15) . . . . ?
C3B Ru1B C1B C7B -140.7(3) . . . . ?
C2B Ru1B C1B C7B -111.1(3) . . . . ?
N1B Ru1B C1B C7B 72.2(3) . . . . ?
C5B Ru1B C1B C7B 146.2(3) . . . . ?
C4B Ru1B C1B C7B -177.8(3) . . . . ?
C6B Ru1B C1B C7B 117.7(3) . . . . ?
P1B Ru1B C1B C7B -84.3(3) . . . . ?
Cl1B Ru1B C1B C7B -8.7(3) . . . . ?
C6B C1B C2B C3B 1.7(4) . . . . ?
C7B C1B C2B C3B -179.3(2) . . . . ?
Ru1B C1B C2B C3B 55.6(2) . . . . ?
C6B C1B C2B Ru1B -53.9(2) . . . . ?
C7B C1B C2B Ru1B 125.1(2) . . . . ?
N1B Ru1B C2B C3B -121.3(3) . . . . ?
C5B Ru1B C2B C3B -66.14(16) . . . . ?
C4B Ru1B C2B C3B -29.30(15) . . . . ?
C6B Ru1B C2B C3B -102.71(17) . . . . ?
C1B Ru1B C2B C3B -131.6(2) . . . . ?
P1B Ru1B C2B C3B 63.51(16) . . . . ?
Cl1B Ru1B C2B C3B 149.00(14) . . . . ?
C3B Ru1B C2B C1B 131.6(2) . . . . ?
N1B Ru1B C2B C1B 10.3(4) . . . . ?
C5B Ru1B C2B C1B 65.50(16) . . . . ?
C4B Ru1B C2B C1B 102.34(17) . . . . ?
C6B Ru1B C2B C1B 28.93(16) . . . . ?
P1B Ru1B C2B C1B -164.85(14) . . . . ?
Cl1B Ru1B C2B C1B -79.36(15) . . . . ?
C1B C2B C3B C4B -0.3(4) . . . . ?
Ru1B C2B C3B C4B 57.0(2) . . . . ?
C1B C2B C3B Ru1B -57.3(2) . . . . ?
N1B Ru1B C3B C2B 156.37(16) . . . . ?
C5B Ru1B C3B C2B 102.02(17) . . . . ?
C4B Ru1B C3B C2B 131.9(2) . . . . ?
C6B Ru1B C3B C2B 65.31(16) . . . . ?
C1B Ru1B C3B C2B 29.37(15) . . . . ?
P1B Ru1B C3B C2B -124.09(14) . . . . ?
Cl1B Ru1B C3B C2B -40.19(18) . . . . ?
C2B Ru1B C3B C4B -131.9(2) . . . . ?
N1B Ru1B C3B C4B 24.5(3) . . . . ?
C5B Ru1B C3B C4B -29.84(15) . . . . ?
C6B Ru1B C3B C4B -66.55(16) . . . . ?
C1B Ru1B C3B C4B -102.49(17) . . . . ?
P1B Ru1B C3B C4B 104.04(15) . . . . ?
Cl1B Ru1B C3B C4B -172.06(12) . . . . ?
C2B C3B C4B C5B -2.5(4) . . . . ?
Ru1B C3B C4B C5B 53.4(2) . . . . ?
C2B C3B C4B C10B 176.9(2) . . . . ?
Ru1B C3B C4B C10B -127.2(2) . . . . ?
C2B C3B C4B Ru1B -55.9(2) . . . . ?
C3B Ru1B C4B C5B -130.4(2) . . . . ?
C2B Ru1B C4B C5B -100.94(18) . . . . ?
N1B Ru1B C4B C5B 63.43(17) . . . . ?
C6B Ru1B C4B C5B -28.64(16) . . . . ?
C1B Ru1B C4B C5B -63.94(17) . . . . ?
P1B Ru1B C4B C5B 149.07(15) . . . . ?
Cl1B Ru1B C4B C5B -107.0(3) . . . . ?
C2B Ru1B C4B C3B 29.42(15) . . . . ?
N1B Ru1B C4B C3B -166.21(15) . . . . ?
C5B Ru1B C4B C3B 130.4(2) . . . . ?
C6B Ru1B C4B C3B 101.72(17) . . . . ?
C1B Ru1B C4B C3B 66.42(16) . . . . ?
P1B Ru1B C4B C3B -80.57(15) . . . . ?
Cl1B Ru1B C4B C3B 23.3(3) . . . . ?
C3B Ru1B C4B C10B 115.2(3) . . . . ?
C2B Ru1B C4B C10B 144.6(3) . . . . ?
N1B Ru1B C4B C10B -51.0(3) . . . . ?
C5B Ru1B C4B C10B -114.5(3) . . . . ?
C6B Ru1B C4B C10B -143.1(3) . . . . ?
C1B Ru1B C4B C10B -178.4(3) . . . . ?
P1B Ru1B C4B C10B 34.6(3) . . . . ?
Cl1B Ru1B C4B C10B 138.5(2) . . . . ?
C3B C4B C5B C6B 4.1(4) . . . . ?
C10B C4B C5B C6B -175.3(2) . . . . ?
Ru1B C4B C5B C6B 56.6(2) . . . . ?
C3B C4B C5B Ru1B -52.5(2) . . . . ?
C10B C4B C5B Ru1B 128.1(2) . . . . ?
C3B Ru1B C5B C4B 30.33(16) . . . . ?
C2B Ru1B C5B C4B 67.81(17) . . . . ?
N1B Ru1B C5B C4B -124.02(16) . . . . ?
C6B Ru1B C5B C4B 132.8(2) . . . . ?
C1B Ru1B C5B C4B 104.89(18) . . . . ?
P1B Ru1B C5B C4B -41.91(19) . . . . ?
Cl1B Ru1B C5B C4B 152.56(13) . . . . ?
C3B Ru1B C5B C6B -102.47(17) . . . . ?
C2B Ru1B C5B C6B -65.00(16) . . . . ?
N1B Ru1B C5B C6B 103.17(16) . . . . ?
C4B Ru1B C5B C6B -132.8(2) . . . . ?
C1B Ru1B C5B C6B -27.91(15) . . . . ?
P1B Ru1B C5B C6B -174.72(12) . . . . ?
Cl1B Ru1B C5B C6B 19.8(2) . . . . ?
C2B C1B C6B C5B -0.2(4) . . . . ?
C7B C1B C6B C5B -179.2(3) . . . . ?
Ru1B C1B C6B C5B -52.3(2) . . . . ?
C2B C1B C6B Ru1B 52.1(2) . . . . ?
C7B C1B C6B Ru1B -126.9(3) . . . . ?
C4B C5B C6B C1B -2.8(4) . . . . ?
Ru1B C5B C6B C1B 53.5(2) . . . . ?
C4B C5B C6B Ru1B -56.3(2) . . . . ?
C3B Ru1B C6B C1B -67.29(17) . . . . ?
C2B Ru1B C6B C1B -29.93(16) . . . . ?
N1B Ru1B C6B C1B 145.43(15) . . . . ?
C5B Ru1B C6B C1B -133.2(2) . . . . ?
C4B Ru1B C6B C1B -104.66(18) . . . . ?
P1B Ru1B C6B C1B -114.9(3) . . . . ?
Cl1B Ru1B C6B C1B 58.64(16) . . . . ?
C3B Ru1B C6B C5B 65.94(16) . . . . ?
C2B Ru1B C6B C5B 103.30(17) . . . . ?
N1B Ru1B C6B C5B -81.34(16) . . . . ?
C4B Ru1B C6B C5B 28.57(15) . . . . ?
C1B Ru1B C6B C5B 133.2(2) . . . . ?
P1B Ru1B C6B C5B 18.4(4) . . . . ?
Cl1B Ru1B C6B C5B -168.13(13) . . . . ?
C6B C1B C7B C8B 32.0(4) . . . . ?
C2B C1B C7B C8B -146.9(3) . . . . ?
Ru1B C1B C7B C8B -61.3(4) . . . . ?
C6B C1B C7B C9B -91.1(3) . . . . ?
C2B C1B C7B C9B 90.0(3) . . . . ?
Ru1B C1B C7B C9B 175.6(2) . . . . ?
C21B P1B C11B C16B 71.3(2) . . . . ?
C31B P1B C11B C16B -37.3(3) . . . . ?
Ru1B P1B C11B C16B -164.1(2) . . . . ?
C21B P1B C11B C12B -111.8(2) . . . . ?
C31B P1B C11B C12B 139.6(2) . . . . ?
Ru1B P1B C11B C12B 12.8(2) . . . . ?
C16B C11B C12B C13B 0.9(4) . . . . ?
P1B C11B C12B C13B -176.2(2) . . . . ?
C16B C11B C12B N1B -174.3(2) . . . . ?
P1B C11B C12B N1B 8.6(3) . . . . ?
C17B N1B C12B C13B 35.0(3) . . . . ?
C18B N1B C12B C13B -80.7(3) . . . . ?
Ru1B N1B C12B C13B 157.2(2) . . . . ?
C17B N1B C12B C11B -149.8(2) . . . . ?
C18B N1B C12B C11B 94.5(3) . . . . ?
Ru1B N1B C12B C11B -27.7(3) . . . . ?
C11B C12B C13B C14B 0.7(4) . . . . ?
N1B C12B C13B C14B 175.8(2) . . . . ?
C12B C13B C14B C15B -1.5(4) . . . . ?
C13B C14B C15B C16B 0.8(4) . . . . ?
C14B C15B C16B C11B 0.8(4) . . . . ?
C12B C11B C16B C15B -1.7(4) . . . . ?
P1B C11B C16B C15B 175.2(2) . . . . ?
C11B P1B C21B C22B 28.1(3) . . . . ?
C31B P1B C21B C22B 141.5(2) . . . . ?
Ru1B P1B C21B C22B -84.9(2) . . . . ?
C11B P1B C21B C26B -156.1(2) . . . . ?
C31B P1B C21B C26B -42.7(2) . . . . ?
Ru1B P1B C21B C26B 90.9(2) . . . . ?
C26B C21B C22B C23B -1.6(4) . . . . ?
P1B C21B C22B C23B 174.2(2) . . . . ?
C21B C22B C23B C24B 1.1(5) . . . . ?
C22B C23B C24B C25B 0.5(5) . . . . ?
C23B C24B C25B C26B -1.7(5) . . . . ?
C24B C25B C26B C21B 1.1(4) . . . . ?
C22B C21B C26B C25B 0.5(4) . . . . ?
P1B C21B C26B C25B -175.4(2) . . . . ?
C21B P1B C31B C32B 132.9(2) . . . . ?
C11B P1B C31B C32B -116.1(2) . . . . ?
Ru1B P1B C31B C32B -0.4(2) . . . . ?
C21B P1B C31B C36B -44.5(3) . . . . ?
C11B P1B C31B C36B 66.6(3) . . . . ?
Ru1B P1B C31B C36B -177.7(2) . . . . ?
C36B C31B C32B C33B -2.5(4) . . . . ?
P1B C31B C32B C33B -179.8(2) . . . . ?
C31B C32B C33B C34B 0.0(4) . . . . ?
C32B C33B C34B C35B 2.0(5) . . . . ?
C33B C34B C35B C36B -1.5(5) . . . . ?
C32B C31B C36B C35B 2.9(4) . . . . ?
P1B C31B C36B C35B -179.7(2) . . . . ?
C34B C35B C36B C31B -0.9(5) . . . . ?
