#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:47:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179128 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/90/4309026.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_4309026
loop_
_publ_author_name
'Kamaluddin Abdur-Rashid'
'Robert Abbel'
'Alen Hadzovic'
'Alan J. Lough'
'Robert H. Morris'
_publ_section_title
;
Chemistry of Ruthenium(II) Monohydride and Dihydride Complexes Containing
Pyridyl Donor Ligands Including Catalytic Ketone H2-Hydrogenation1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2483
_journal_page_last               2492
_journal_paper_doi               10.1021/ic0489387
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C49 H46 N2 O2 P2 Ru'
_chemical_formula_sum            'C49 H46 N2 O2 P2 Ru'
_chemical_formula_weight         857.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.098(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.0614(4)
_cell_length_b                   17.0984(4)
_cell_length_c                   18.4155(7)
_cell_measurement_reflns_used    120023
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.6
_cell_volume                     8361.6(4)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2003)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'SHELXTL V6.12'
_computing_publication_material  'SHELXTL V6.12'
_computing_structure_refinement  'SHELXTL V6.12(Sheldrick, 2001)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and 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  0.0615
_diffrn_reflns_av_sigmaI/netI    0.1059
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.493
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         18815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0507
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0423P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1192
_reflns_number_gt                11411
_reflns_number_total             18815
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic0489387si20040803_122447_4.cif
_cod_data_source_block           complex_3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4309026
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.350214(10) 0.321242(16) 0.261401(15) 0.02798(8) Uani 1 1 d . . .
H1RU H 0.3594(12) 0.2980(17) 0.3449(17) 0.043(10) Uiso 1 1 d . . .
P1A P 0.31777(4) 0.19954(5) 0.24090(5) 0.0296(2) Uani 1 1 d . . .
P2A P 0.43153(3) 0.28541(5) 0.26963(5) 0.0281(2) Uani 1 1 d . . .
O1A O 0.32755(9) 0.36746(13) 0.14218(13) 0.0334(6) Uani 1 1 d . . .
O2A O 0.25739(10) 0.43665(14) 0.13826(14) 0.0496(7) Uani 1 1 d . . .
N1A N 0.27885(12) 0.36764(19) 0.27815(19) 0.0322(8) Uani 1 1 d . . .
H1NA H 0.2674(13) 0.3889(19) 0.232(2) 0.042(11) Uiso 1 1 d . . .
H1NB H 0.2625(13) 0.333(2) 0.291(2) 0.040(12) Uiso 1 1 d . . .
N2A N 0.36660(10) 0.44184(15) 0.28871(15) 0.0301(7) Uani 1 1 d . . .
C1A C 0.28880(13) 0.4305(2) 0.3334(2) 0.0386(9) Uani 1 1 d . . .
H1AA H 0.2966 0.4077 0.3837 0.046 Uiso 1 1 calc R . .
H1AB H 0.2585 0.4638 0.3299 0.046 Uiso 1 1 calc R . .
C2A C 0.33215(13) 0.4791(2) 0.32038(19) 0.0351(9) Uani 1 1 d . . .
C3A C 0.33657(15) 0.5568(2) 0.3399(2) 0.0483(11) Uani 1 1 d . . .
H3AA H 0.3114 0.5817 0.3613 0.058 Uiso 1 1 calc R . .
C4A C 0.37796(16) 0.5978(2) 0.3281(3) 0.0591(13) Uani 1 1 d . . .
H4AA H 0.3822 0.6511 0.3424 0.071 Uiso 1 1 calc R . .
C5A C 0.41329(15) 0.5606(2) 0.2952(2) 0.0523(12) Uani 1 1 d . . .
H5AA H 0.4420 0.5881 0.2860 0.063 Uiso 1 1 calc R . .
C6A C 0.40627(13) 0.48339(19) 0.2758(2) 0.0346(9) Uani 1 1 d . . .
H6AA H 0.4303 0.4582 0.2525 0.042 Uiso 1 1 calc R . .
C7A C 0.29522(15) 0.4131(2) 0.1150(2) 0.0397(10) Uani 1 1 d . . .
H7A H 0.3004(12) 0.4338(19) 0.066(2) 0.047(11) Uiso 1 1 d . . .
C11A C 0.24842(13) 0.20086(19) 0.22965(19) 0.0306(8) Uani 1 1 d . . .
C12A C 0.22184(13) 0.16963(19) 0.2804(2) 0.0343(9) Uani 1 1 d . . .
H12A H 0.2393 0.1431 0.3230 0.041 Uiso 1 1 calc R . .
C13A C 0.16973(14) 0.1771(2) 0.2687(2) 0.0430(10) Uani 1 1 d . . .
H13A H 0.1518 0.1557 0.3036 0.052 Uiso 1 1 calc R . .
C14A C 0.14363(14) 0.2154(2) 0.2070(2) 0.0412(10) Uani 1 1 d . . .
H14A H 0.1080 0.2199 0.1993 0.049 Uiso 1 1 calc R . .
C15A C 0.16973(14) 0.2471(2) 0.1566(2) 0.0389(9) Uani 1 1 d . . .
H15A H 0.1522 0.2738 0.1141 0.047 Uiso 1 1 calc R . .
C16A C 0.22155(14) 0.2399(2) 0.1683(2) 0.0363(9) Uani 1 1 d . . .
H16A H 0.2393 0.2622 0.1335 0.044 Uiso 1 1 calc R . .
C21A C 0.33509(13) 0.1273(2) 0.31577(19) 0.0317(8) Uani 1 1 d . . .
C22A C 0.33514(13) 0.1542(2) 0.3877(2) 0.0371(9) Uani 1 1 d . . .
H22A H 0.3268 0.2071 0.3954 0.045 Uiso 1 1 calc R . .
C23A C 0.34722(13) 0.1043(2) 0.4478(2) 0.0431(10) Uani 1 1 d . . .
H23A H 0.3476 0.1235 0.4963 0.052 Uiso 1 1 calc R . .
C24A C 0.35876(14) 0.0270(2) 0.4378(2) 0.0497(11) Uani 1 1 d . . .
H24A H 0.3665 -0.0071 0.4791 0.060 Uiso 1 1 calc R . .
C25A C 0.35899(14) -0.0002(2) 0.3681(2) 0.0489(11) Uani 1 1 d . . .
H25A H 0.3673 -0.0533 0.3611 0.059 Uiso 1 1 calc R . .
C26A C 0.34711(13) 0.0494(2) 0.3073(2) 0.0399(9) Uani 1 1 d . . .
H26A H 0.3472 0.0295 0.2592 0.048 Uiso 1 1 calc R . .
C31A C 0.32236(13) 0.1461(2) 0.15587(18) 0.0329(8) Uani 1 1 d . . .
C32A C 0.35138(14) 0.1772(2) 0.1084(2) 0.0421(10) Uani 1 1 d . . .
H32A H 0.3665 0.2271 0.1188 0.050 Uiso 1 1 calc R . .
C33A C 0.35862(16) 0.1365(3) 0.0462(2) 0.0563(12) Uani 1 1 d . . .
H33A H 0.3788 0.1583 0.0145 0.068 Uiso 1 1 calc R . .
C34A C 0.33635(19) 0.0643(3) 0.0304(2) 0.0660(15) Uani 1 1 d . . .
H34A H 0.3429 0.0348 -0.0104 0.079 Uiso 1 1 calc R . .
C35A C 0.30447(18) 0.0351(2) 0.0743(2) 0.0615(13) Uani 1 1 d . . .
H35A H 0.2874 -0.0130 0.0617 0.074 Uiso 1 1 calc R . .
C36A C 0.29744(15) 0.0752(2) 0.1357(2) 0.0458(10) Uani 1 1 d . . .
H36A H 0.2753 0.0548 0.1652 0.055 Uiso 1 1 calc R . .
C41A C 0.45035(12) 0.18301(19) 0.29099(19) 0.0292(8) Uani 1 1 d . . .
C42A C 0.46346(13) 0.1551(2) 0.3632(2) 0.0343(9) Uani 1 1 d . . .
H42A H 0.4636 0.1899 0.4035 0.041 Uiso 1 1 calc R . .
C43A C 0.47635(14) 0.0772(2) 0.3773(2) 0.0420(10) Uani 1 1 d . . .
H43A H 0.4853 0.0592 0.4268 0.050 Uiso 1 1 calc R . .
C44A C 0.47616(14) 0.0263(2) 0.3198(2) 0.0450(11) Uani 1 1 d . . .
H44A H 0.4848 -0.0270 0.3296 0.054 Uiso 1 1 calc R . .
C45A C 0.46356(14) 0.0521(2) 0.2483(2) 0.0426(10) Uani 1 1 d . . .
H45A H 0.4636 0.0166 0.2086 0.051 Uiso 1 1 calc R . .
C46A C 0.45067(12) 0.1300(2) 0.2335(2) 0.0338(9) Uani 1 1 d . . .
H46A H 0.4420 0.1473 0.1836 0.041 Uiso 1 1 calc R . .
C51A C 0.47437(13) 0.33655(18) 0.34719(19) 0.0309(8) Uani 1 1 d . . .
C52A C 0.52127(14) 0.3657(2) 0.3419(2) 0.0372(9) Uani 1 1 d . . .
H52A H 0.5328 0.3599 0.2966 0.045 Uiso 1 1 calc R . .
C53A C 0.55176(15) 0.4029(2) 0.4006(2) 0.0468(10) Uani 1 1 d . . .
H53A H 0.5836 0.4227 0.3951 0.056 Uiso 1 1 calc R . .
C54A C 0.53617(16) 0.4115(2) 0.4674(2) 0.0506(11) Uani 1 1 d . . .
H54A H 0.5571 0.4368 0.5080 0.061 Uiso 1 1 calc R . .
C55A C 0.48952(16) 0.3825(2) 0.4739(2) 0.0530(11) Uani 1 1 d . . .
H55A H 0.4783 0.3875 0.5195 0.064 Uiso 1 1 calc R . .
C56A C 0.45912(15) 0.3464(2) 0.4145(2) 0.0440(10) Uani 1 1 d . . .
H56A H 0.4269 0.3278 0.4198 0.053 Uiso 1 1 calc R . .
C61A C 0.46470(13) 0.30195(18) 0.19181(19) 0.0287(8) Uani 1 1 d . . .
C62A C 0.44096(14) 0.3476(2) 0.13273(19) 0.0355(9) Uani 1 1 d . . .
H62A H 0.4090 0.3700 0.1337 0.043 Uiso 1 1 calc R . .
C63A C 0.46378(13) 0.3606(2) 0.0721(2) 0.0398(9) Uani 1 1 d . . .
H63A H 0.4473 0.3920 0.0322 0.048 Uiso 1 1 calc R . .
C64A C 0.50988(14) 0.3283(2) 0.0696(2) 0.0410(10) Uani 1 1 d . . .
H64A H 0.5253 0.3374 0.0283 0.049 Uiso 1 1 calc R . .
C65A C 0.53352(14) 0.2826(2) 0.1277(2) 0.0408(10) Uani 1 1 d . . .
H65A H 0.5654 0.2602 0.1262 0.049 Uiso 1 1 calc R . .
C66A C 0.51135(13) 0.2693(2) 0.1876(2) 0.0370(9) Uani 1 1 d . . .
H66A H 0.5281 0.2373 0.2270 0.044 Uiso 1 1 calc R . .
C1SA C 0.1673(3) 0.1870(3) 0.4657(3) 0.0782(18) Uani 1 1 d . . .
H1SA H 0.1597 0.1349 0.4778 0.094 Uiso 1 1 calc R . .
C2SA C 0.2159(2) 0.2116(4) 0.4770(3) 0.0829(19) Uani 1 1 d . . .
H2SA H 0.2424 0.1761 0.4955 0.099 Uiso 1 1 calc R . .
C3SA C 0.22690(19) 0.2873(4) 0.4618(3) 0.0730(15) Uani 1 1 d . . .
H3SA H 0.2608 0.3050 0.4709 0.088 Uiso 1 1 calc R . .
C4SA C 0.1893(2) 0.3364(3) 0.4338(3) 0.0661(14) Uani 1 1 d . . .
H4SA H 0.1968 0.3890 0.4230 0.079 Uiso 1 1 calc R . .
C5SA C 0.14014(18) 0.3114(3) 0.4205(2) 0.0586(12) Uani 1 1 d . . .
H5SA H 0.1138 0.3462 0.3998 0.070 Uiso 1 1 calc R . .
C6SA C 0.12956(19) 0.2370(3) 0.4372(2) 0.0618(13) Uani 1 1 d . . .
H6SA H 0.0956 0.2196 0.4289 0.074 Uiso 1 1 calc R . .
Ru1B Ru -0.143396(10) 0.281707(15) 0.759519(16) 0.02762(8) Uani 1 1 d . . .
H2RU H -0.1304(10) 0.2772(15) 0.8484(15) 0.025(8) Uiso 1 1 d . . .
P1B P -0.17506(3) 0.15932(5) 0.76178(5) 0.0291(2) Uani 1 1 d . . .
P2B P -0.06140(3) 0.24936(5) 0.76995(5) 0.0279(2) Uani 1 1 d . . .
O1B O -0.16788(10) 0.29757(13) 0.63575(13) 0.0354(6) Uani 1 1 d . . .
O2B O -0.23821(11) 0.36828(18) 0.62389(16) 0.0675(9) Uani 1 1 d . . .
N1B N -0.21297(12) 0.33448(18) 0.7762(2) 0.0360(8) Uani 1 1 d . . .
H1NC H -0.2258(17) 0.350(3) 0.732(3) 0.087(19) Uiso 1 1 d . . .
H1ND H -0.2330(12) 0.3046(18) 0.7990(18) 0.033(10) Uiso 1 1 d . . .
N2B N -0.13054(11) 0.40557(15) 0.75519(15) 0.0303(7) Uani 1 1 d . . .
C1B C -0.19936(14) 0.40641(19) 0.8206(2) 0.0390(10) Uani 1 1 d . . .
H1BA H -0.1847 0.3925 0.8725 0.047 Uiso 1 1 calc R . .
H1BB H -0.2297 0.4389 0.8203 0.047 Uiso 1 1 calc R . .
C2B C -0.16178(13) 0.4506(2) 0.7868(2) 0.0338(9) Uani 1 1 d . . .
C3B C -0.16002(13) 0.53157(19) 0.7853(2) 0.0352(9) Uani 1 1 d . . .
H3BA H -0.1814 0.5618 0.8097 0.042 Uiso 1 1 calc R . .
C4B C -0.12671(14) 0.5677(2) 0.7479(2) 0.0399(10) Uani 1 1 d . . .
H4BA H -0.1249 0.6232 0.7461 0.048 Uiso 1 1 calc R . .
C5B C -0.09605(13) 0.5221(2) 0.7130(2) 0.0364(9) Uani 1 1 d . . .
H5BA H -0.0734 0.5456 0.6858 0.044 Uiso 1 1 calc R . .
C6B C -0.09894(13) 0.44208(19) 0.71832(19) 0.0327(9) Uani 1 1 d . . .
H6BA H -0.0775 0.4110 0.6948 0.039 Uiso 1 1 calc R . .
C7B C -0.20316(17) 0.3356(2) 0.6012(3) 0.0477(11) Uani 1 1 d . . .
H7B H -0.2048(13) 0.3422(19) 0.548(2) 0.046(11) Uiso 1 1 d . . .
C11B C -0.24282(13) 0.16460(19) 0.7651(2) 0.0323(9) Uani 1 1 d . . .
C12B C -0.26117(14) 0.1542(2) 0.8295(2) 0.0423(10) Uani 1 1 d . . .
H12B H -0.2390 0.1392 0.8738 0.051 Uiso 1 1 calc R . .
C13B C -0.31224(16) 0.1658(2) 0.8292(2) 0.0530(12) Uani 1 1 d . . .
H13B H -0.3247 0.1586 0.8736 0.064 Uiso 1 1 calc R . .
C14B C -0.34476(16) 0.1873(2) 0.7657(3) 0.0512(11) Uani 1 1 d . . .
H14B H -0.3794 0.1954 0.7661 0.061 Uiso 1 1 calc R . .
C15B C -0.32671(14) 0.1971(2) 0.7017(2) 0.0469(10) Uani 1 1 d . . .
H15B H -0.3491 0.2109 0.6572 0.056 Uiso 1 1 calc R . .
C16B C -0.27607(14) 0.18688(19) 0.7018(2) 0.0376(9) Uani 1 1 d . . .
H16B H -0.2638 0.1954 0.6574 0.045 Uiso 1 1 calc R . .
C21B C -0.15498(13) 0.09253(19) 0.84010(19) 0.0309(8) Uani 1 1 d . . .
C22B C -0.13505(13) 0.1248(2) 0.9094(2) 0.0359(9) Uani 1 1 d . . .
H22B H -0.1289 0.1794 0.9134 0.043 Uiso 1 1 calc R . .
C23B C -0.12406(14) 0.0784(2) 0.9724(2) 0.0425(10) Uani 1 1 d . . .
H23B H -0.1107 0.1012 1.0191 0.051 Uiso 1 1 calc R . .
C24B C -0.13272(15) -0.0006(2) 0.9666(2) 0.0459(10) Uani 1 1 d . . .
H24B H -0.1258 -0.0324 1.0096 0.055 Uiso 1 1 calc R . .
C25B C -0.15135(15) -0.0340(2) 0.8990(2) 0.0486(11) Uani 1 1 d . . .
H25B H -0.1566 -0.0889 0.8954 0.058 Uiso 1 1 calc R . .
C26B C -0.16256(14) 0.0121(2) 0.8360(2) 0.0393(9) Uani 1 1 d . . .
H26B H -0.1756 -0.0115 0.7896 0.047 Uiso 1 1 calc R . .
C31B C -0.17889(13) 0.09954(18) 0.67760(19) 0.0306(8) Uani 1 1 d . . .
C32B C -0.14775(13) 0.11922(19) 0.62809(19) 0.0316(8) Uani 1 1 d . . .
H32B H -0.1229 0.1586 0.6413 0.038 Uiso 1 1 calc R . .
C33B C -0.15243(14) 0.0824(2) 0.5600(2) 0.0379(9) Uani 1 1 d . . .
H33B H -0.1309 0.0966 0.5271 0.045 Uiso 1 1 calc R . .
C34B C -0.18870(14) 0.0245(2) 0.5401(2) 0.0416(10) Uani 1 1 d . . .
H34B H -0.1924 -0.0005 0.4933 0.050 Uiso 1 1 calc R . .
C35B C -0.21921(14) 0.0039(2) 0.5888(2) 0.0398(9) Uani 1 1 d . . .
H35B H -0.2435 -0.0364 0.5760 0.048 Uiso 1 1 calc R . .
C36B C -0.21472(13) 0.04139(19) 0.6561(2) 0.0348(9) Uani 1 1 d . . .
H36B H -0.2366 0.0272 0.6885 0.042 Uiso 1 1 calc R . .
C41B C -0.03529(13) 0.16441(19) 0.82673(19) 0.0284(8) Uani 1 1 d . . .
C42B C -0.00405(13) 0.1722(2) 0.89503(19) 0.0330(9) Uani 1 1 d . . .
H42B H 0.0050 0.2230 0.9138 0.040 Uiso 1 1 calc R . .
C43B C 0.01451(14) 0.1072(2) 0.9370(2) 0.0406(10) Uani 1 1 d . . .
H43B H 0.0358 0.1138 0.9840 0.049 Uiso 1 1 calc R . .
C44B C 0.00196(14) 0.0333(2) 0.9101(2) 0.0398(10) Uani 1 1 d . . .
H44B H 0.0148 -0.0113 0.9383 0.048 Uiso 1 1 calc R . .
C45B C -0.02943(14) 0.0240(2) 0.8416(2) 0.0384(9) Uani 1 1 d . . .
H45B H -0.0384 -0.0269 0.8231 0.046 Uiso 1 1 calc R . .
C46B C -0.04777(13) 0.08938(19) 0.8001(2) 0.0335(9) Uani 1 1 d . . .
H46B H -0.0690 0.0827 0.7530 0.040 Uiso 1 1 calc R . .
C51B C -0.02092(13) 0.32943(19) 0.81652(19) 0.0307(8) Uani 1 1 d . . .
C52B C 0.02291(13) 0.3547(2) 0.7946(2) 0.0383(9) Uani 1 1 d . . .
H52B H 0.0345 0.3281 0.7558 0.046 Uiso 1 1 calc R . .
C53B C 0.05000(15) 0.4186(2) 0.8286(2) 0.0451(10) Uani 1 1 d . . .
H53B H 0.0798 0.4349 0.8127 0.054 Uiso 1 1 calc R . .
C54B C 0.03423(15) 0.4579(2) 0.8846(2) 0.0508(11) Uani 1 1 d . . .
H54B H 0.0528 0.5015 0.9076 0.061 Uiso 1 1 calc R . .
C55B C -0.00921(16) 0.4334(2) 0.9074(2) 0.0514(11) Uani 1 1 d . . .
H55B H -0.0206 0.4604 0.9462 0.062 Uiso 1 1 calc R . .
C56B C -0.03568(14) 0.3704(2) 0.8743(2) 0.0398(9) Uani 1 1 d . . .
H56B H -0.0651 0.3541 0.8913 0.048 Uiso 1 1 calc R . .
C61B C -0.03210(12) 0.23142(18) 0.68852(18) 0.0276(8) Uani 1 1 d . . .
C62B C -0.05466(14) 0.2633(2) 0.6211(2) 0.0374(9) Uani 1 1 d . . .
H62B H -0.0843 0.2940 0.6180 0.045 Uiso 1 1 calc R . .
C64B C 0.00777(15) 0.2053(2) 0.5620(2) 0.0456(10) Uani 1 1 d . . .
H64B H 0.0216 0.1972 0.5190 0.055 Uiso 1 1 calc R . .
C65B C 0.03001(14) 0.1717(2) 0.6276(2) 0.0387(9) Uani 1 1 d . . .
H65B H 0.0586 0.1389 0.6297 0.046 Uiso 1 1 calc R . .
C63B C -0.03481(14) 0.2511(2) 0.5580(2) 0.0486(11) Uani 1 1 d . . .
H63B H -0.0503 0.2741 0.5123 0.058 Uiso 1 1 calc R . .
C66B C 0.01072(13) 0.18550(19) 0.69110(19) 0.0345(9) Uani 1 1 d . . .
H66B H 0.0269 0.1634 0.7368 0.041 Uiso 1 1 calc R . .
C1SB C -0.3512(3) 0.3786(3) 0.8994(3) 0.0925(19) Uani 1 1 d . . .
H1SB H -0.3591 0.4185 0.8632 0.111 Uiso 1 1 calc R . .
C2SB C -0.3887(2) 0.3294(5) 0.9133(5) 0.118(3) Uani 1 1 d . . .
H2SB H -0.4225 0.3350 0.8873 0.141 Uiso 1 1 calc R . .
C3SB C -0.3758(3) 0.2711(4) 0.9666(5) 0.112(3) Uani 1 1 d . . .
H3SB H -0.4007 0.2365 0.9782 0.134 Uiso 1 1 calc R . .
C4SB C -0.3271(3) 0.2648(3) 1.0017(3) 0.096(2) Uani 1 1 d . . .
H4SB H -0.3179 0.2244 1.0372 0.115 Uiso 1 1 calc R . .
C5SB C -0.2913(2) 0.3143(3) 0.9875(3) 0.0711(14) Uani 1 1 d . . .
H5SB H -0.2575 0.3092 1.0136 0.085 Uiso 1 1 calc R . .
C6SB C -0.3033(2) 0.3705(3) 0.9368(3) 0.0687(14) Uani 1 1 d . . .
H6SB H -0.2780 0.4051 0.9269 0.082 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
H H 0.0000 0.0000 '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
H1RU Ru1A N2A 91.6(11) . . ?
H1RU Ru1A N1A 86.0(11) . . ?
N2A Ru1A N1A 76.38(11) . . ?
H1RU Ru1A P2A 84.1(11) . . ?
N2A Ru1A P2A 95.16(8) . . ?
N1A Ru1A P2A 166.77(9) . . ?
H1RU Ru1A P1A 85.0(11) . . ?
N2A Ru1A P1A 167.98(7) . . ?
N1A Ru1A P1A 91.87(9) . . ?
P2A Ru1A P1A 95.94(3) . . ?
H1RU Ru1A O1A 171.5(11) . . ?
N2A Ru1A O1A 84.20(9) . . ?
N1A Ru1A O1A 85.92(11) . . ?
P2A Ru1A O1A 103.54(6) . . ?
P1A Ru1A O1A 97.64(6) . . ?
C31A P1A C21A 104.79(16) . . ?
C31A P1A C11A 98.30(16) . . ?
C21A P1A C11A 101.45(15) . . ?
C31A P1A Ru1A 120.78(12) . . ?
C21A P1A Ru1A 117.19(12) . . ?
C11A P1A Ru1A 111.14(11) . . ?
C41A P2A C61A 98.91(14) . . ?
C41A P2A C51A 100.11(16) . . ?
C61A P2A C51A 101.40(15) . . ?
C41A P2A Ru1A 119.78(11) . . ?
C61A P2A Ru1A 121.12(12) . . ?
C51A P2A Ru1A 112.08(10) . . ?
C7A O1A Ru1A 131.0(2) . . ?
H1NB N1A C1A 113(3) . . ?
H1NB N1A Ru1A 109(2) . . ?
C1A N1A Ru1A 108.5(2) . . ?
C6A N2A C2A 117.9(3) . . ?
C6A N2A Ru1A 127.0(2) . . ?
C2A N2A Ru1A 115.2(2) . . ?
N1A C1A C2A 109.9(3) . . ?
N2A C2A C3A 122.4(3) . . ?
N2A C2A C1A 115.9(3) . . ?
C3A C2A C1A 121.8(3) . . ?
C4A C3A C2A 118.9(3) . . ?
C3A C4A C5A 119.3(4) . . ?
C6A C5A C4A 118.9(4) . . ?
N2A C6A C5A 122.6(3) . . ?
H7A C7A O1A 112.7(19) . . ?
H7A C7A O2A 117(2) . . ?
O1A C7A O2A 129.9(4) . . ?
C12A C11A C16A 118.2(3) . . ?
C12A C11A P1A 124.4(3) . . ?
C16A C11A P1A 117.2(2) . . ?
C11A C12A C13A 120.1(4) . . ?
C14A C13A C12A 120.9(3) . . ?
C15A C14A C13A 119.5(4) . . ?
C14A C15A C16A 119.7(4) . . ?
C15A C16A C11A 121.7(3) . . ?
C26A C21A C22A 117.6(3) . . ?
C26A C21A P1A 126.2(3) . . ?
C22A C21A P1A 116.2(3) . . ?
C23A C22A C21A 120.7(3) . . ?
C24A C23A C22A 120.5(4) . . ?
C25A C24A C23A 119.7(4) . . ?
C24A C25A C26A 120.4(4) . . ?
C21A C26A C25A 121.2(4) . . ?
C32A C31A C36A 117.7(3) . . ?
C32A C31A P1A 119.1(3) . . ?
C36A C31A P1A 123.2(3) . . ?
C33A C32A C31A 121.1(4) . . ?
C34A C33A C32A 119.8(4) . . ?
C33A C34A C35A 119.7(4) . . ?
C36A C35A C34A 120.2(4) . . ?
C35A C36A C31A 121.1(4) . . ?
C42A C41A C46A 117.7(3) . . ?
C42A C41A P2A 122.6(3) . . ?
C46A C41A P2A 119.8(3) . . ?
C43A C42A C41A 121.0(3) . . ?
C44A C43A C42A 120.1(4) . . ?
C45A C44A C43A 120.2(4) . . ?
C44A C45A C46A 120.3(4) . . ?
C45A C46A C41A 120.7(3) . . ?
C52A C51A C56A 117.0(3) . . ?
C52A C51A P2A 123.7(3) . . ?
C56A C51A P2A 119.3(3) . . ?
C53A C52A C51A 121.8(3) . . ?
C54A C53A C52A 120.4(4) . . ?
C53A C54A C55A 118.7(4) . . ?
C56A C55A C54A 120.4(4) . . ?
C55A C56A C51A 121.8(4) . . ?
C62A C61A C66A 117.9(3) . . ?
C62A C61A P2A 118.1(2) . . ?
C66A C61A P2A 124.0(3) . . ?
C61A C62A C63A 120.4(3) . . ?
C64A C63A C62A 120.5(4) . . ?
C63A C64A C65A 119.4(3) . . ?
C66A C65A C64A 120.5(3) . . ?
C65A C66A C61A 121.2(3) . . ?
C6SA C1SA C2SA 119.9(5) . . ?
C1SA C2SA C3SA 120.2(5) . . ?
C4SA C3SA C2SA 119.4(5) . . ?
C3SA C4SA C5SA 120.6(5) . . ?
C6SA C5SA C4SA 119.5(5) . . ?
C5SA C6SA C1SA 120.3(5) . . ?
H2RU Ru1B N2B 94.6(9) . . ?
H2RU Ru1B N1B 84.4(9) . . ?
N2B Ru1B N1B 75.27(11) . . ?
H2RU Ru1B P2B 83.2(9) . . ?
N2B Ru1B P2B 94.65(8) . . ?
N1B Ru1B P2B 163.34(10) . . ?
H2RU Ru1B O1B 174.0(9) . . ?
N2B Ru1B O1B 82.11(9) . . ?
N1B Ru1B O1B 89.92(12) . . ?
P2B Ru1B O1B 101.96(6) . . ?
H2RU Ru1B P1B 86.9(9) . . ?
N2B Ru1B P1B 167.24(8) . . ?
N1B Ru1B P1B 92.30(9) . . ?
P2B Ru1B P1B 98.12(3) . . ?
O1B Ru1B P1B 95.21(6) . . ?
C21B P1B C31B 106.00(15) . . ?
C21B P1B C11B 98.61(15) . . ?
C31B P1B C11B 99.17(16) . . ?
C21B P1B Ru1B 122.19(12) . . ?
C31B P1B Ru1B 117.21(11) . . ?
C11B P1B Ru1B 109.68(11) . . ?
C41B P2B C61B 98.70(14) . . ?
C41B P2B C51B 101.01(16) . . ?
C61B P2B C51B 100.94(15) . . ?
C41B P2B Ru1B 120.18(10) . . ?
C61B P2B Ru1B 122.57(12) . . ?
C51B P2B Ru1B 109.95(11) . . ?
C7B O1B Ru1B 129.3(3) . . ?
H1ND N1B C1B 109(2) . . ?
H1ND N1B Ru1B 117(2) . . ?
C1B N1B Ru1B 107.1(2) . . ?
C6B N2B C2B 117.6(3) . . ?
C6B N2B Ru1B 126.8(2) . . ?
C2B N2B Ru1B 115.2(2) . . ?
N1B C1B C2B 107.8(3) . . ?
N2B C2B C3B 122.2(3) . . ?
N2B C2B C1B 115.0(3) . . ?
C3B C2B C1B 122.8(3) . . ?
C4B C3B C2B 119.0(3) . . ?
C3B C4B C5B 119.1(3) . . ?
C6B C5B C4B 118.7(3) . . ?
N2B C6B C5B 123.3(3) . . ?
H7B C7B O1B 118(2) . . ?
H7B C7B O2B 113(2) . . ?
O1B C7B O2B 129.3(4) . . ?
C16B C11B C12B 118.4(3) . . ?
C16B C11B P1B 118.3(3) . . ?
C12B C11B P1B 123.0(3) . . ?
C11B C12B C13B 119.9(4) . . ?
C14B C13B C12B 120.9(4) . . ?
C15B C14B C13B 119.3(4) . . ?
C14B C15B C16B 120.1(4) . . ?
C15B C16B C11B 121.4(4) . . ?
C26B C21B C22B 117.8(3) . . ?
C26B C21B P1B 123.6(3) . . ?
C22B C21B P1B 118.3(3) . . ?
C23B C22B C21B 121.3(3) . . ?
C24B C23B C22B 119.4(4) . . ?
C23B C24B C25B 120.5(4) . . ?
C24B C25B C26B 120.3(4) . . ?
C25B C26B C21B 120.7(4) . . ?
C36B C31B C32B 117.5(3) . . ?
C36B C31B P1B 124.0(2) . . ?
C32B C31B P1B 118.2(3) . . ?
C33B C32B C31B 121.3(3) . . ?
C32B C33B C34B 119.9(3) . . ?
C35B C34B C33B 119.4(3) . . ?
C34B C35B C36B 120.4(4) . . ?
C35B C36B C31B 121.6(3) . . ?
C42B C41B C46B 118.3(3) . . ?
C42B C41B P2B 122.7(3) . . ?
C46B C41B P2B 119.0(3) . . ?
C41B C42B C43B 121.4(3) . . ?
C44B C43B C42B 119.7(4) . . ?
C43B C44B C45B 119.8(4) . . ?
C44B C45B C46B 120.0(4) . . ?
C45B C46B C41B 120.6(4) . . ?
C52B C51B C56B 116.7(3) . . ?
C52B C51B P2B 123.7(3) . . ?
C56B C51B P2B 119.5(3) . . ?
C51B C52B C53B 121.0(3) . . ?
C54B C53B C52B 120.7(4) . . ?
C53B C54B C55B 119.1(4) . . ?
C56B C55B C54B 120.2(4) . . ?
C55B C56B C51B 122.2(3) . . ?
C62B C61B C66B 118.2(3) . . ?
C62B C61B P2B 118.5(2) . . ?
C66B C61B P2B 123.3(3) . . ?
C63B C62B C61B 121.1(3) . . ?
C65B C64B C63B 120.3(3) . . ?
C64B C65B C66B 119.9(3) . . ?
C64B C63B C62B 119.6(4) . . ?
C65B C66B C61B 120.8(3) . . ?
C6SB C1SB C2SB 120.7(6) . . ?
C1SB C2SB C3SB 118.1(7) . . ?
C4SB C3SB C2SB 118.8(7) . . ?
C5SB C4SB C3SB 121.7(7) . . ?
C6SB C5SB C4SB 119.9(6) . . ?
C5SB C6SB C1SB 120.7(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A H1RU 1.56(3) . ?
Ru1A N2A 2.148(3) . ?
Ru1A N1A 2.164(3) . ?
Ru1A P2A 2.2610(9) . ?
Ru1A P1A 2.2618(9) . ?
Ru1A O1A 2.303(2) . ?
P1A C31A 1.837(3) . ?
P1A C21A 1.843(4) . ?
P1A C11A 1.848(4) . ?
P2A C41A 1.845(3) . ?
P2A C61A 1.853(3) . ?
P2A C51A 1.874(4) . ?
O1A C7A 1.207(4) . ?
O2A C7A 1.251(4) . ?
N1A H1NB 0.80(3) . ?
N1A C1A 1.469(4) . ?
N2A C6A 1.346(4) . ?
N2A C2A 1.351(4) . ?
C1A C2A 1.493(4) . ?
C2A C3A 1.376(5) . ?
C3A C4A 1.374(5) . ?
C4A C5A 1.382(5) . ?
C5A C6A 1.372(5) . ?
C7A H7A 1.00(3) . ?
C11A C12A 1.391(4) . ?
C11A C16A 1.392(5) . ?
C12A C13A 1.391(5) . ?
C13A C14A 1.382(5) . ?
C14A C15A 1.381(5) . ?
C15A C16A 1.383(5) . ?
C21A C26A 1.388(5) . ?
C21A C22A 1.402(5) . ?
C22A C23A 1.385(5) . ?
C23A C24A 1.378(5) . ?
C24A C25A 1.366(5) . ?
C25A C26A 1.391(5) . ?
C31A C32A 1.388(4) . ?
C31A C36A 1.402(5) . ?
C32A C33A 1.386(5) . ?
C33A C34A 1.380(6) . ?
C34A C35A 1.384(6) . ?
C35A C36A 1.367(5) . ?
C41A C42A 1.393(5) . ?
C41A C46A 1.396(4) . ?
C42A C43A 1.388(5) . ?
C43A C44A 1.369(5) . ?
C44A C45A 1.369(5) . ?
C45A C46A 1.390(5) . ?
C51A C52A 1.384(4) . ?
C51A C56A 1.390(4) . ?
C52A C53A 1.384(5) . ?
C53A C54A 1.382(5) . ?
C54A C55A 1.383(5) . ?
C55A C56A 1.381(5) . ?
C61A C62A 1.392(5) . ?
C61A C66A 1.396(4) . ?
C62A C63A 1.394(4) . ?
C63A C64A 1.373(5) . ?
C64A C65A 1.378(5) . ?
C65A C66A 1.373(4) . ?
C1SA C6SA 1.357(6) . ?
C1SA C2SA 1.359(7) . ?
C2SA C3SA 1.370(7) . ?
C3SA C4SA 1.343(6) . ?
C4SA C5SA 1.374(6) . ?
C5SA C6SA 1.353(6) . ?
Ru1B H2RU 1.61(3) . ?
Ru1B N2B 2.150(3) . ?
Ru1B N1B 2.162(3) . ?
Ru1B P2B 2.2590(9) . ?
Ru1B O1B 2.264(2) . ?
Ru1B P1B 2.2646(9) . ?
P1B C21B 1.838(4) . ?
P1B C31B 1.843(3) . ?
P1B C11B 1.848(3) . ?
P2B C41B 1.849(3) . ?
P2B C61B 1.852(3) . ?
P2B C51B 1.857(4) . ?
O1B C7B 1.227(5) . ?
O2B C7B 1.240(4) . ?
N1B H1ND 0.90(3) . ?
N1B C1B 1.484(4) . ?
N2B C6B 1.344(4) . ?
N2B C2B 1.355(4) . ?
C1B C2B 1.496(4) . ?
C2B C3B 1.386(4) . ?
C3B C4B 1.382(4) . ?
C4B C5B 1.384(4) . ?
C5B C6B 1.375(4) . ?
C7B H7B 0.97(3) . ?
C11B C16B 1.382(5) . ?
C11B C12B 1.382(4) . ?
C12B C13B 1.395(5) . ?
C13B C14B 1.371(6) . ?
C14B C15B 1.370(5) . ?
C15B C16B 1.381(5) . ?
C21B C26B 1.390(4) . ?
C21B C22B 1.399(5) . ?
C22B C23B 1.390(5) . ?
C23B C24B 1.371(5) . ?
C24B C25B 1.375(5) . ?
C25B C26B 1.387(5) . ?
C31B C36B 1.392(5) . ?
C31B C32B 1.397(4) . ?
C32B C33B 1.386(5) . ?
C33B C34B 1.393(5) . ?
C34B C35B 1.377(5) . ?
C35B C36B 1.380(5) . ?
C41B C42B 1.380(5) . ?
C41B C46B 1.392(4) . ?
C42B C43B 1.391(5) . ?
C43B C44B 1.376(5) . ?
C44B C45B 1.387(5) . ?
C45B C46B 1.391(5) . ?
C51B C52B 1.394(4) . ?
C51B C56B 1.395(4) . ?
C52B C53B 1.395(5) . ?
C53B C54B 1.366(5) . ?
C54B C55B 1.387(5) . ?
C55B C56B 1.370(5) . ?
C61B C62B 1.386(5) . ?
C61B C66B 1.393(4) . ?
C62B C63B 1.385(4) . ?
C64B C65B 1.368(5) . ?
C64B C63B 1.383(5) . ?
C65B C66B 1.390(4) . ?
C1SB C6SB 1.353(7) . ?
C1SB C2SB 1.380(8) . ?
C2SB C3SB 1.395(9) . ?
C3SB C4SB 1.356(9) . ?
C4SB C5SB 1.350(7) . ?
C5SB C6SB 1.335(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
N1A H1NA O2A 0.92(4) 1.89(4) 2.791(4) 169(3) .
N1B H1NC O2B 0.86(5) 1.98(5) 2.816(5) 163(4) .
