#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:43:48 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/43/4304399.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_4304399
loop_
_publ_author_name
'Dabb, Serin L.'
'Messerle, Barbara A.'
'Smith, Matthew K.'
'Willis, Anthony C.'
_publ_section_title
;
 Ru and Os Complexes Containing a P,N-Donor Heterotopic Ligand:
 The Effect of Solvent on Stereochemistry
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3034
_journal_page_last               3044
_journal_paper_doi               10.1021/ic7019044
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'from UNSW'
_chemical_formula_moiety         '2(C34 H34 Cl2 N4 P2 Ru), 3(C H2 Cl2)'
_chemical_formula_sum            'C71 H74 Cl10 N8 P4 Ru2'
_chemical_formula_weight         1719.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-03-28
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2006-03-28 - Report on C71 H74 Cl10 N8 P4 Ru2
             by Anthony C. Willis
             for   Serin Dabb and Barbara Messerle (UNSW)


2006-03-28 - passes checkcif tests with minor warnings

;
_cell_angle_alpha                90
_cell_angle_beta                 100.6436(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0764(1)
_cell_length_b                   17.1534(1)
_cell_length_c                   28.8099(2)
_cell_measurement_reflns_used    153922
_cell_measurement_temperature    200
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     7322.39(8)
_computing_cell_refinement       'Denzo/Scalepack '
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'Denzo/Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics
; 
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS '
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       ' φ and ω scans with CCD '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            145653
_diffrn_reflns_theta_full        27.479
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.744
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.877
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
via Gaussian method (Coppens, 1970) implemented in maXus (2000)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3496
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.91
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9568
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         16690
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.003129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.03P)² + 3.20P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_gt          0.0744
_refine_ls_wR_factor_ref         0.0759
_reflns_limit_h_max              19
_reflns_limit_h_min              -19
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              37
_reflns_limit_l_min              0
_reflns_number_gt                13871
_reflns_number_total             16722
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.11
_oxford_diffrn_Wilson_scale      15.26
_oxford_refine_ls_scale          0.31008(12)
_oxford_structure_analysis_title '3131459 nsw062'
_cod_data_source_file            ic7019044-file005.cif
_cod_data_source_block           nsw062
_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 1 21/n 1 '
_cod_database_code               4304399
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ru1 Ru 0.270681(9) 0.491113(9) 0.564812(5) 0.0215 1.0000 Uani . . . . . .
Ru2 Ru 0.301633(10) 0.196821(9) 0.339346(5) 0.0239 1.0000 Uani . . . . . .
Cl1 Cl 0.26916(3) 0.49653(3) 0.478357(17) 0.0313 1.0000 Uani . . . . . .
Cl2 Cl 0.21152(3) 0.35711(3) 0.545599(18) 0.0305 1.0000 Uani . . . . . .
Cl3 Cl 0.35170(3) 0.32885(3) 0.320174(19) 0.0351 1.0000 Uani . . . . . .
Cl4 Cl 0.42827(3) 0.14579(3) 0.304514(18) 0.0348 1.0000 Uani . . . . . .
Cl51 Cl 0.34048(9) -0.03277(6) 0.70126(4) 0.0979 1.0000 Uani . . . . . .
Cl52 Cl 0.29909(8) -0.02027(8) 0.60024(5) 0.1166 1.0000 Uani . . . . . .
Cl61 Cl 0.00902(7) 0.70071(6) 0.31393(3) 0.0797 1.0000 Uani . . . . . .
Cl62 Cl 0.15745(6) 0.81098(4) 0.33802(3) 0.0697 1.0000 Uani . . . . . .
Cl71 Cl 0.10996(11) 0.11162(7) 0.59644(4) 0.1252 1.0000 Uani D U . . . .
Cl72 Cl -0.0128(3) 0.2053(2) 0.5297(2) 0.1400 0.552(8) Uani D U P . . .
Cl73 Cl -0.0120(4) 0.2332(3) 0.5640(3) 0.1344 0.448(8) Uani D U P . . .
P1 P 0.32230(3) 0.61613(3) 0.578793(17) 0.0238 1.0000 Uani . . . . . .
P2 P 0.26673(3) 0.46485(3) 0.642013(18) 0.0256 1.0000 Uani . . . . . .
P3 P 0.18377(3) 0.25317(3) 0.367157(18) 0.0265 1.0000 Uani . . . . . .
P4 P 0.27034(4) 0.07156(3) 0.35727(2) 0.0301 1.0000 Uani . . . . . .
N11 N 0.40135(10) 0.44448(10) 0.57157(5) 0.0248 1.0000 Uani . . . . . .
N15 N 0.47888(10) 0.48337(10) 0.56822(6) 0.0273 1.0000 Uani . . . . . .
N21 N 0.13721(10) 0.53301(10) 0.55133(6) 0.0266 1.0000 Uani . . . . . .
N25 N 0.06967(11) 0.51536(10) 0.57497(6) 0.0305 1.0000 Uani . . . . . .
N31 N 0.39091(11) 0.20832(10) 0.40433(6) 0.0270 1.0000 Uani . . . . . .
N35 N 0.38070(12) 0.25229(10) 0.44231(6) 0.0307 1.0000 Uani . . . . . .
N41 N 0.22486(11) 0.18947(11) 0.27059(6) 0.0315 1.0000 Uani . . . . . .
N45 N 0.19956(12) 0.12389(12) 0.24499(7) 0.0382 1.0000 Uani . . . . . .
C12 C 0.42668(13) 0.37105(12) 0.58224(7) 0.0283 1.0000 Uani . . . . . .
C13 C 0.51961(14) 0.36257(13) 0.58593(7) 0.0326 1.0000 Uani . . . . . .
C14 C 0.55076(13) 0.43500(13) 0.57680(7) 0.0319 1.0000 Uani . . . . . .
C16 C 0.47954(13) 0.56383(12) 0.55212(7) 0.0302 1.0000 Uani . . . . . .
C17 C 0.44600(13) 0.62115(12) 0.58513(7) 0.0286 1.0000 Uani . . . . . .
C22 C 0.10195(13) 0.58508(12) 0.51843(8) 0.0319 1.0000 Uani . . . . . .
C23 C 0.01208(14) 0.60041(14) 0.52075(9) 0.0386 1.0000 Uani . . . . . .
C24 C -0.00656(14) 0.55512(14) 0.55673(9) 0.0392 1.0000 Uani . . . . . .
C26 C 0.07902(13) 0.45730(13) 0.61213(8) 0.0341 1.0000 Uani . . . . . .
C27 C 0.15237(14) 0.47852(14) 0.65470(8) 0.0342 1.0000 Uani . . . . . .
C32 C 0.46712(14) 0.16814(13) 0.41811(7) 0.0320 1.0000 Uani . . . . . .
C33 C 0.50618(15) 0.18602(14) 0.46465(8) 0.0386 1.0000 Uani . . . . . .
C34 C 0.44967(15) 0.23946(14) 0.47872(8) 0.0379 1.0000 Uani . . . . . .
C36 C 0.31334(15) 0.31383(13) 0.43993(8) 0.0343 1.0000 Uani . . . . . .
C37 C 0.21638(14) 0.28435(13) 0.42888(7) 0.0332 1.0000 Uani . . . . . .
C42 C 0.19229(15) 0.24905(15) 0.24250(8) 0.0379 1.0000 Uani . . . . . .
C43 C 0.14663(17) 0.22213(18) 0.19923(9) 0.0503 1.0000 Uani . . . . . .
C44 C 0.15272(17) 0.14309(18) 0.20161(9) 0.0506 1.0000 Uani . . . . . .
C46 C 0.23027(16) 0.04637(14) 0.26042(9) 0.0426 1.0000 Uani . . . . . .
C47 C 0.20199(16) 0.02200(14) 0.30615(9) 0.0398 1.0000 Uani . . . . . .
C111 C 0.29007(13) 0.69398(11) 0.53383(7) 0.0273 1.0000 Uani . . . . . .
C112 C 0.30560(15) 0.68437(13) 0.48794(8) 0.0351 1.0000 Uani . . . . . .
C113 C 0.28693(16) 0.74325(15) 0.45457(8) 0.0416 1.0000 Uani . . . . . .
C114 C 0.25280(17) 0.81385(15) 0.46615(9) 0.0469 1.0000 Uani . . . . . .
C115 C 0.2374(2) 0.82419(16) 0.51128(10) 0.0539 1.0000 Uani . . . . . .
C116 C 0.25599(17) 0.76551(14) 0.54513(9) 0.0427 1.0000 Uani . . . . . .
C121 C 0.29864(14) 0.66827(12) 0.63049(7) 0.0286 1.0000 Uani . . . . . .
C122 C 0.20909(15) 0.67256(13) 0.63651(8) 0.0343 1.0000 Uani . . . . . .
C123 C 0.18598(17) 0.71638(14) 0.67304(9) 0.0422 1.0000 Uani . . . . . .
C124 C 0.25209(19) 0.75629(14) 0.70357(9) 0.0468 1.0000 Uani . . . . . .
C125 C 0.34119(18) 0.75184(14) 0.69812(8) 0.0420 1.0000 Uani . . . . . .
C126 C 0.36492(15) 0.70848(12) 0.66164(7) 0.0335 1.0000 Uani . . . . . .
C211 C 0.29180(14) 0.36344(13) 0.66288(7) 0.0312 1.0000 Uani . . . . . .
C212 C 0.22360(19) 0.30871(16) 0.65942(10) 0.0547 1.0000 Uani . . . . . .
C213 C 0.2420(2) 0.23261(18) 0.67416(12) 0.0725 1.0000 Uani . . . . . .
C214 C 0.3290(2) 0.20915(16) 0.69213(10) 0.0593 1.0000 Uani . . . . . .
C215 C 0.39671(19) 0.26302(15) 0.69678(9) 0.0472 1.0000 Uani . . . . . .
C216 C 0.37862(16) 0.33947(14) 0.68269(8) 0.0383 1.0000 Uani . . . . . .
C221 C 0.33970(14) 0.51433(12) 0.69100(7) 0.0290 1.0000 Uani . . . . . .
C222 C 0.43148(14) 0.52276(13) 0.69008(8) 0.0346 1.0000 Uani . . . . . .
C223 C 0.48987(16) 0.55513(14) 0.72837(9) 0.0419 1.0000 Uani . . . . . .
C224 C 0.45710(18) 0.57824(14) 0.76806(9) 0.0474 1.0000 Uani . . . . . .
C225 C 0.36686(19) 0.56968(15) 0.76941(9) 0.0474 1.0000 Uani . . . . . .
C226 C 0.30813(16) 0.53881(13) 0.73094(8) 0.0368 1.0000 Uani . . . . . .
C311 C 0.13524(14) 0.34502(12) 0.33900(8) 0.0314 1.0000 Uani . . . . . .
C312 C 0.17271(16) 0.41708(13) 0.35343(9) 0.0410 1.0000 Uani . . . . . .
C313 C 0.13666(18) 0.48551(14) 0.33191(10) 0.0485 1.0000 Uani . . . . . .
C314 C 0.06258(19) 0.48359(15) 0.29543(10) 0.0485 1.0000 Uani . . . . . .
C315 C 0.02424(19) 0.41265(16) 0.28168(9) 0.0508 1.0000 Uani . . . . . .
C316 C 0.05968(16) 0.34417(14) 0.30284(9) 0.0421 1.0000 Uani . . . . . .
C321 C 0.07944(14) 0.19775(12) 0.36630(8) 0.0334 1.0000 Uani . . . . . .
C322 C 0.04154(14) 0.15747(13) 0.32517(9) 0.0408 1.0000 Uani . . . . . .
C323 C -0.03744(16) 0.11457(14) 0.32250(12) 0.0532 1.0000 Uani . . . . . .
C324 C -0.07833(17) 0.11013(16) 0.36124(13) 0.0615 1.0000 Uani . . . . . .
C325 C -0.04267(17) 0.14960(18) 0.40204(12) 0.0590 1.0000 Uani . . . . . .
C326 C 0.03586(15) 0.19430(15) 0.40481(10) 0.0439 1.0000 Uani . . . . . .
C411 C 0.36460(15) 0.00045(12) 0.37286(9) 0.0368 1.0000 Uani . . . . . .
C412 C 0.39645(18) -0.04253(15) 0.33832(11) 0.0519 1.0000 Uani . . . . . .
C413 C 0.4665(2) -0.09587(16) 0.34998(12) 0.0617 1.0000 Uani . . . . . .
C414 C 0.5064(2) -0.10718(17) 0.39624(13) 0.0624 1.0000 Uani . . . . . .
C415 C 0.4774(2) -0.06450(19) 0.43092(12) 0.0647 1.0000 Uani . . . . . .
C416 C 0.40656(18) -0.01124(16) 0.41937(10) 0.0515 1.0000 Uani . . . . . .
C421 C 0.21249(15) 0.05233(13) 0.40648(9) 0.0369 1.0000 Uani . . . . . .
C422 C 0.24568(17) 0.08767(15) 0.44983(9) 0.0445 1.0000 Uani . . . . . .
C423 C 0.2070(2) 0.07297(18) 0.48907(10) 0.0586 1.0000 Uani . . . . . .
C424 C 0.1342(2) 0.0231(2) 0.48532(13) 0.0680 1.0000 Uani . . . . . .
C425 C 0.1005(2) -0.01155(17) 0.44305(14) 0.0661 1.0000 Uani . . . . . .
C426 C 0.13917(17) 0.00186(14) 0.40323(11) 0.0488 1.0000 Uani . . . . . .
C501 C 0.3695(2) -0.06081(18) 0.64807(10) 0.0575 1.0000 Uani . . . . . .
C601 C 0.1038(2) 0.74216(17) 0.29681(10) 0.0575 1.0000 Uani . . . . . .
C701 C 0.0750(7) 0.2044(6) 0.5763(4) 0.0995 0.552(8) Uani D U P . . .
C702 C 0.0877(9) 0.1874(7) 0.5551(4) 0.0916 0.448(8) Uani D U P . . .
H121 H 0.38458(13) 0.32794(12) 0.58694(7) 0.0339 1.0000 Uiso R . . . . .
H131 H 0.55592(14) 0.31393(13) 0.59361(7) 0.0388 1.0000 Uiso R . . . . .
H141 H 0.61494(13) 0.44940(13) 0.57653(7) 0.0381 1.0000 Uiso R . . . . .
H161 H 0.54277(13) 0.57815(12) 0.54961(7) 0.0367 1.0000 Uiso R . . . . .
H162 H 0.43990(13) 0.56780(12) 0.52030(7) 0.0367 1.0000 Uiso R . . . . .
H171 H 0.47417(13) 0.60835(12) 0.61846(7) 0.0339 1.0000 Uiso R . . . . .
H172 H 0.46367(13) 0.67515(12) 0.57742(7) 0.0339 1.0000 Uiso R . . . . .
H221 H 0.13550(13) 0.60962(12) 0.49534(8) 0.0370 1.0000 Uiso R . . . . .
H231 H -0.02990(14) 0.63690(14) 0.50037(9) 0.0445 1.0000 Uiso R . . . . .
H241 H -0.06568(14) 0.55186(14) 0.56764(9) 0.0465 1.0000 Uiso R . . . . .
H261 H 0.02004(13) 0.45229(13) 0.62304(8) 0.0417 1.0000 Uiso R . . . . .
H262 H 0.09500(13) 0.40627(13) 0.59905(8) 0.0417 1.0000 Uiso R . . . . .
H271 H 0.14479(14) 0.53437(14) 0.66313(8) 0.0421 1.0000 Uiso R . . . . .
H272 H 0.14518(14) 0.44457(14) 0.68198(8) 0.0421 1.0000 Uiso R . . . . .
H321 H 0.49280(14) 0.13025(13) 0.39776(7) 0.0378 1.0000 Uiso R . . . . .
H331 H 0.56317(15) 0.16436(14) 0.48355(8) 0.0447 1.0000 Uiso R . . . . .
H341 H 0.45783(15) 0.26479(14) 0.51049(8) 0.0441 1.0000 Uiso R . . . . .
H361 H 0.32279(15) 0.34123(13) 0.47109(8) 0.0408 1.0000 Uiso R . . . . .
H362 H 0.32229(15) 0.35148(13) 0.41469(8) 0.0408 1.0000 Uiso R . . . . .
H371 H 0.17513(14) 0.32721(13) 0.43507(7) 0.0405 1.0000 Uiso R . . . . .
H372 H 0.21030(14) 0.23907(13) 0.44992(7) 0.0405 1.0000 Uiso R . . . . .
H421 H 0.19986(15) 0.30529(15) 0.25149(8) 0.0449 1.0000 Uiso R . . . . .
H431 H 0.11570(17) 0.25415(18) 0.17198(9) 0.0582 1.0000 Uiso R . . . . .
H441 H 0.12723(17) 0.10573(18) 0.17595(9) 0.0586 1.0000 Uiso R . . . . .
H461 H 0.29766(16) 0.04526(14) 0.26515(9) 0.0501 1.0000 Uiso R . . . . .
H462 H 0.20464(16) 0.00827(14) 0.23521(9) 0.0501 1.0000 Uiso R . . . . .
H471 H 0.20995(16) -0.03563(14) 0.31018(9) 0.0470 1.0000 Uiso R . . . . .
H472 H 0.13703(16) 0.03570(14) 0.30459(9) 0.0470 1.0000 Uiso R . . . . .
H1121 H 0.33078(15) 0.63385(13) 0.47888(8) 0.0421 1.0000 Uiso R . . . . .
H1131 H 0.29829(16) 0.73449(15) 0.42185(8) 0.0499 1.0000 Uiso R . . . . .
H1141 H 0.23956(17) 0.85651(15) 0.44221(9) 0.0559 1.0000 Uiso R . . . . .
H1151 H 0.2124(2) 0.87496(16) 0.52004(10) 0.0646 1.0000 Uiso R . . . . .
H1161 H 0.24474(17) 0.77488(14) 0.57781(9) 0.0515 1.0000 Uiso R . . . . .
H1221 H 0.16119(15) 0.64388(13) 0.61437(8) 0.0419 1.0000 Uiso R . . . . .
H1231 H 0.12168(17) 0.71906(14) 0.67725(9) 0.0527 1.0000 Uiso R . . . . .
H1241 H 0.23546(19) 0.78842(14) 0.72963(9) 0.0574 1.0000 Uiso R . . . . .
H1251 H 0.38886(18) 0.78009(14) 0.72064(8) 0.0494 1.0000 Uiso R . . . . .
H1261 H 0.42937(15) 0.70604(12) 0.65768(7) 0.0395 1.0000 Uiso R . . . . .
H2121 H 0.16009(19) 0.32428(16) 0.64609(10) 0.0635 1.0000 Uiso R . . . . .
H2131 H 0.1915(2) 0.19416(18) 0.67173(12) 0.0835 1.0000 Uiso R . . . . .
H2141 H 0.3423(2) 0.15367(16) 0.70159(10) 0.0703 1.0000 Uiso R . . . . .
H2151 H 0.45995(19) 0.24715(15) 0.71048(9) 0.0568 1.0000 Uiso R . . . . .
H2161 H 0.42903(16) 0.37821(14) 0.68686(8) 0.0461 1.0000 Uiso R . . . . .
H2221 H 0.45553(14) 0.50539(13) 0.66167(8) 0.0411 1.0000 Uiso R . . . . .
H2231 H 0.55532(16) 0.56167(14) 0.72719(9) 0.0480 1.0000 Uiso R . . . . .
H2241 H 0.49893(18) 0.60110(14) 0.79570(9) 0.0534 1.0000 Uiso R . . . . .
H2251 H 0.34341(19) 0.58578(15) 0.79825(9) 0.0557 1.0000 Uiso R . . . . .
H2261 H 0.24243(16) 0.53417(13) 0.73202(8) 0.0439 1.0000 Uiso R . . . . .
H3121 H 0.22631(16) 0.41973(13) 0.37965(9) 0.0487 1.0000 Uiso R . . . . .
H3131 H 0.16455(18) 0.53674(14) 0.34289(10) 0.0586 1.0000 Uiso R . . . . .
H3141 H 0.03757(19) 0.53273(15) 0.27948(10) 0.0592 1.0000 Uiso R . . . . .
H3151 H -0.03020(19) 0.41043(16) 0.25594(9) 0.0592 1.0000 Uiso R . . . . .
H3161 H 0.03064(16) 0.29329(14) 0.29203(9) 0.0494 1.0000 Uiso R . . . . .
H3221 H 0.07189(14) 0.15960(13) 0.29713(9) 0.0485 1.0000 Uiso R . . . . .
H3231 H -0.06430(16) 0.08713(14) 0.29257(12) 0.0623 1.0000 Uiso R . . . . .
H3241 H -0.13420(17) 0.07812(16) 0.35981(13) 0.0736 1.0000 Uiso R . . . . .
H3251 H -0.07318(17) 0.14631(18) 0.42999(12) 0.0729 1.0000 Uiso R . . . . .
H3261 H 0.06052(15) 0.22365(15) 0.43437(10) 0.0537 1.0000 Uiso R . . . . .
H4121 H 0.36831(18) -0.03486(15) 0.30438(11) 0.0618 1.0000 Uiso R . . . . .
H4131 H 0.4879(2) -0.12613(16) 0.32449(12) 0.0746 1.0000 Uiso R . . . . .
H4141 H 0.5561(2) -0.14611(17) 0.40466(13) 0.0756 1.0000 Uiso R . . . . .
H4151 H 0.5071(2) -0.07159(19) 0.46467(12) 0.0774 1.0000 Uiso R . . . . .
H4161 H 0.38582(18) 0.01895(16) 0.44508(10) 0.0621 1.0000 Uiso R . . . . .
H4221 H 0.29816(17) 0.12413(15) 0.45266(9) 0.0545 1.0000 Uiso R . . . . .
H4231 H 0.2318(2) 0.09843(18) 0.51997(10) 0.0723 1.0000 Uiso R . . . . .
H4241 H 0.1061(2) 0.0124(2) 0.51352(13) 0.0862 1.0000 Uiso R . . . . .
H4251 H 0.0473(2) -0.04712(17) 0.44053(14) 0.0833 1.0000 Uiso R . . . . .
H4261 H 0.11438(17) -0.02457(14) 0.37265(11) 0.0599 1.0000 Uiso R . . . . .
H5011 H 0.4328(2) -0.04372(18) 0.64776(10) 0.0689 1.0000 Uiso R . . . . .
H5012 H 0.3657(2) -0.11889(18) 0.64542(10) 0.0689 1.0000 Uiso R . . . . .
H6011 H 0.0846(2) 0.76866(17) 0.26566(10) 0.0697 1.0000 Uiso R . . . . .
H6012 H 0.1477(2) 0.69976(17) 0.29352(10) 0.0697 1.0000 Uiso R . . . . .
H7011 H 0.0564(7) 0.2336(6) 0.6030(4) 0.1166 0.5516 Uiso R . . . . .
H7012 H 0.1274(7) 0.2314(6) 0.5665(4) 0.1166 0.5516 Uiso R . . . . .
H7021 H 0.1387(9) 0.2256(7) 0.5600(4) 0.1140 0.4484 Uiso R . . . . .
H7022 H 0.0795(9) 0.1659(7) 0.5223(4) 0.1140 0.4484 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Ru -1.2594 0.8363 19.2674 0.8085 12.9182 8.4347 4.8634 24.7997 1.5676 94.2928
5.3787 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.250
-1 0 0 0.250
0 1 0 0.070
0 -1 0 0.120
0 0 1 0.140
0 0 -1 0.140
-1 0 1 0.225
1 0 -1 0.229
0 -1 -1 0.128
0 1 1 0.070
0 -1 1 0.116
0 1 -1 0.074
-2 -4 0 0.150
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 . Ru1 . Cl2 . 82.836(17) yes
Cl1 . Ru1 . P1 . 94.648(18) yes
Cl2 . Ru1 . P1 . 177.221(18) yes
Cl1 . Ru1 . P2 . 170.536(19) yes
Cl2 . Ru1 . P2 . 87.804(18) yes
P1 . Ru1 . P2 . 94.739(19) yes
Cl1 . Ru1 . N11 . 86.68(4) yes
Cl2 . Ru1 . N11 . 87.73(5) yes
P1 . Ru1 . N11 . 93.31(5) yes
P2 . Ru1 . N11 . 91.57(4) yes
Cl1 . Ru1 . N21 . 88.33(5) yes
Cl2 . Ru1 . N21 . 89.04(5) yes
P1 . Ru1 . N21 . 89.71(5) yes
P2 . Ru1 . N21 . 92.93(5) yes
N11 . Ru1 . N21 . 174.36(6) yes
Cl3 . Ru2 . Cl4 . 86.755(19) yes
Cl3 . Ru2 . P3 . 88.871(19) yes
Cl4 . Ru2 . P3 . 174.98(2) yes
Cl3 . Ru2 . P4 . 174.205(19) yes
Cl4 . Ru2 . P4 . 88.047(19) yes
P3 . Ru2 . P4 . 96.428(19) yes
Cl3 . Ru2 . N31 . 86.65(5) yes
Cl4 . Ru2 . N31 . 88.81(5) yes
P3 . Ru2 . N31 . 93.40(5) yes
P4 . Ru2 . N31 . 90.68(5) yes
Cl3 . Ru2 . N41 . 88.98(5) yes
Cl4 . Ru2 . N41 . 85.90(5) yes
P3 . Ru2 . N41 . 91.55(5) yes
P4 . Ru2 . N41 . 93.20(5) yes
N31 . Ru2 . N41 . 173.33(6) yes
Ru1 . P1 . C17 . 111.47(7) yes
Ru1 . P1 . C111 . 120.83(6) yes
C17 . P1 . C111 . 99.49(9) yes
Ru1 . P1 . C121 . 119.34(7) yes
C17 . P1 . C121 . 104.05(9) yes
C111 . P1 . C121 . 98.67(9) yes
Ru1 . P2 . C27 . 111.24(7) yes
Ru1 . P2 . C211 . 117.42(7) yes
C27 . P2 . C211 . 101.36(10) yes
Ru1 . P2 . C221 . 122.70(7) yes
C27 . P2 . C221 . 103.85(10) yes
C211 . P2 . C221 . 97.32(9) yes
Ru2 . P3 . C37 . 112.04(7) yes
Ru2 . P3 . C311 . 118.20(7) yes
C37 . P3 . C311 . 100.91(10) yes
Ru2 . P3 . C321 . 119.65(7) yes
C37 . P3 . C321 . 103.87(10) yes
C311 . P3 . C321 . 99.56(9) yes
Ru2 . P4 . C47 . 111.26(8) yes
Ru2 . P4 . C411 . 119.40(7) yes
C47 . P4 . C411 . 100.35(11) yes
Ru2 . P4 . C421 . 119.65(7) yes
C47 . P4 . C421 . 105.09(11) yes
C411 . P4 . C421 . 98.45(10) yes
Ru1 . N11 . N15 . 127.44(13) yes
Ru1 . N11 . C12 . 127.13(13) yes
N15 . N11 . C12 . 105.36(15) yes
N11 . N15 . C14 . 110.83(17) yes
N11 . N15 . C16 . 122.81(15) yes
C14 . N15 . C16 . 126.00(17) yes
Ru1 . N21 . N25 . 127.64(13) yes
Ru1 . N21 . C22 . 126.84(14) yes
N25 . N21 . C22 . 105.48(16) yes
N21 . N25 . C24 . 110.69(18) yes
N21 . N25 . C26 . 122.90(16) yes
C24 . N25 . C26 . 126.26(18) yes
Ru2 . N31 . N35 . 128.22(13) yes
Ru2 . N31 . C32 . 126.16(14) yes
N35 . N31 . C32 . 105.41(16) yes
N31 . N35 . C34 . 110.41(18) yes
N31 . N35 . C36 . 123.01(16) yes
C34 . N35 . C36 . 125.72(18) yes
Ru2 . N41 . N45 . 127.59(14) yes
Ru2 . N41 . C42 . 126.83(15) yes
N45 . N41 . C42 . 105.58(17) yes
N41 . N45 . C44 . 110.2(2) yes
N41 . N45 . C46 . 123.38(17) yes
C44 . N45 . C46 . 125.9(2) yes
N11 . C12 . C13 . 110.91(19) yes
N11 . C12 . H121 . 124.5 no
C13 . C12 . H121 . 124.5 no
C12 . C13 . C14 . 105.43(18) yes
C12 . C13 . H131 . 127.3 no
C14 . C13 . H131 . 127.3 no
C13 . C14 . N15 . 107.46(18) yes
C13 . C14 . H141 . 126.3 no
N15 . C14 . H141 . 126.3 no
N15 . C16 . C17 . 113.06(16) yes
N15 . C16 . H161 . 108.6 no
C17 . C16 . H161 . 108.6 no
N15 . C16 . H162 . 108.6 no
C17 . C16 . H162 . 108.6 no
H161 . C16 . H162 . 109.5 no
C16 . C17 . P1 . 110.85(13) yes
C16 . C17 . H171 . 109.1 no
P1 . C17 . H171 . 109.1 no
C16 . C17 . H172 . 109.1 no
P1 . C17 . H172 . 109.1 no
H171 . C17 . H172 . 109.5 no
N21 . C22 . C23 . 110.7(2) yes
N21 . C22 . H221 . 124.6 no
C23 . C22 . H221 . 124.6 no
C22 . C23 . C24 . 105.50(19) yes
C22 . C23 . H231 . 127.2 no
C24 . C23 . H231 . 127.2 no
C23 . C24 . N25 . 107.57(19) yes
C23 . C24 . H241 . 126.2 no
N25 . C24 . H241 . 126.2 no
N25 . C26 . C27 . 112.61(18) yes
N25 . C26 . H261 . 108.7 no
C27 . C26 . H261 . 108.7 no
N25 . C26 . H262 . 108.7 no
C27 . C26 . H262 . 108.7 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . P2 . 111.94(14) yes
C26 . C27 . H271 . 108.9 no
P2 . C27 . H271 . 108.9 no
C26 . C27 . H272 . 108.9 no
P2 . C27 . H272 . 108.9 no
H271 . C27 . H272 . 109.5 no
N31 . C32 . C33 . 111.1(2) yes
N31 . C32 . H321 . 124.5 no
C33 . C32 . H321 . 124.5 no
C32 . C33 . C34 . 104.93(19) yes
C32 . C33 . H331 . 127.5 no
C34 . C33 . H331 . 127.5 no
C33 . C34 . N35 . 108.18(19) yes
C33 . C34 . H341 . 125.9 no
N35 . C34 . H341 . 125.9 no
N35 . C36 . C37 . 113.74(17) yes
N35 . C36 . H361 . 108.4 no
C37 . C36 . H361 . 108.4 no
N35 . C36 . H362 . 108.4 no
C37 . C36 . H362 . 108.4 no
H361 . C36 . H362 . 109.5 no
C36 . C37 . P3 . 111.97(14) yes
C36 . C37 . H371 . 108.8 no
P3 . C37 . H371 . 108.8 no
C36 . C37 . H372 . 108.8 no
P3 . C37 . H372 . 108.8 no
H371 . C37 . H372 . 109.5 no
N41 . C42 . C43 . 110.8(2) yes
N41 . C42 . H421 . 124.6 no
C43 . C42 . H421 . 124.6 no
C42 . C43 . C44 . 105.6(2) yes
C42 . C43 . H431 . 127.2 no
C44 . C43 . H431 . 127.2 no
C43 . C44 . N45 . 107.9(2) yes
C43 . C44 . H441 . 126.1 no
N45 . C44 . H441 . 126.1 no
N45 . C46 . C47 . 113.19(19) yes
N45 . C46 . H461 . 108.5 no
C47 . C46 . H461 . 108.5 no
N45 . C46 . H462 . 108.5 no
C47 . C46 . H462 . 108.5 no
H461 . C46 . H462 . 109.5 no
C46 . C47 . P4 . 111.21(16) yes
C46 . C47 . H471 . 109.0 no
P4 . C47 . H471 . 109.0 no
C46 . C47 . H472 . 109.0 no
P4 . C47 . H472 . 109.0 no
H471 . C47 . H472 . 109.5 no
P1 . C111 . C112 . 120.47(16) yes
P1 . C111 . C116 . 122.00(16) yes
C112 . C111 . C116 . 117.37(19) yes
C111 . C112 . C113 . 121.5(2) yes
C111 . C112 . H1121 . 119.2 no
C113 . C112 . H1121 . 119.2 no
C112 . C113 . C114 . 120.5(2) yes
C112 . C113 . H1131 . 119.7 no
C114 . C113 . H1131 . 119.7 no
C113 . C114 . C115 . 118.5(2) yes
C113 . C114 . H1141 . 120.7 no
C115 . C114 . H1141 . 120.7 no
C114 . C115 . C116 . 121.5(2) yes
C114 . C115 . H1151 . 119.3 no
C116 . C115 . H1151 . 119.3 no
C115 . C116 . C111 . 120.6(2) yes
C115 . C116 . H1161 . 119.7 no
C111 . C116 . H1161 . 119.7 no
P1 . C121 . C122 . 117.79(16) yes
P1 . C121 . C126 . 122.78(16) yes
C122 . C121 . C126 . 119.24(19) yes
C121 . C122 . C123 . 120.5(2) yes
C121 . C122 . H1221 . 119.8 no
C123 . C122 . H1221 . 119.8 no
C122 . C123 . C124 . 119.8(2) yes
C122 . C123 . H1231 . 120.1 no
C124 . C123 . H1231 . 120.1 no
C123 . C124 . C125 . 120.1(2) yes
C123 . C124 . H1241 . 119.9 no
C125 . C124 . H1241 . 119.9 no
C124 . C125 . C126 . 120.5(2) yes
C124 . C125 . H1251 . 119.8 no
C126 . C125 . H1251 . 119.8 no
C121 . C126 . C125 . 119.9(2) yes
C121 . C126 . H1261 . 120.1 no
C125 . C126 . H1261 . 120.1 no
P2 . C211 . C212 . 120.59(18) yes
P2 . C211 . C216 . 122.01(17) yes
C212 . C211 . C216 . 117.4(2) yes
C211 . C212 . C213 . 120.9(3) yes
C211 . C212 . H2121 . 119.5 no
C213 . C212 . H2121 . 119.5 no
C212 . C213 . C214 . 120.9(3) yes
C212 . C213 . H2131 . 119.6 no
C214 . C213 . H2131 . 119.6 no
C213 . C214 . C215 . 118.8(3) yes
C213 . C214 . H2141 . 120.6 no
C215 . C214 . H2141 . 120.6 no
C214 . C215 . C216 . 120.6(2) yes
C214 . C215 . H2151 . 119.7 no
C216 . C215 . H2151 . 119.7 no
C211 . C216 . C215 . 121.3(2) yes
C211 . C216 . H2161 . 119.3 no
C215 . C216 . H2161 . 119.3 no
P2 . C221 . C222 . 119.34(16) yes
P2 . C221 . C226 . 122.00(16) yes
C222 . C221 . C226 . 118.5(2) yes
C221 . C222 . C223 . 120.6(2) yes
C221 . C222 . H2221 . 119.7 no
C223 . C222 . H2221 . 119.7 no
C222 . C223 . C224 . 119.9(2) yes
C222 . C223 . H2231 . 120.1 no
C224 . C223 . H2231 . 120.1 no
C223 . C224 . C225 . 119.9(2) yes
C223 . C224 . H2241 . 120.1 no
C225 . C224 . H2241 . 120.1 no
C224 . C225 . C226 . 120.4(2) yes
C224 . C225 . H2251 . 119.8 no
C226 . C225 . H2251 . 119.8 no
C225 . C226 . C221 . 120.7(2) yes
C225 . C226 . H2261 . 119.6 no
C221 . C226 . H2261 . 119.6 no
P3 . C311 . C312 . 121.17(17) yes
P3 . C311 . C316 . 121.22(17) yes
C312 . C311 . C316 . 117.6(2) yes
C311 . C312 . C313 . 120.9(2) yes
C311 . C312 . H3121 . 119.6 no
C313 . C312 . H3121 . 119.6 no
C312 . C313 . C314 . 120.8(2) yes
C312 . C313 . H3131 . 119.6 no
C314 . C313 . H3131 . 119.6 no
C313 . C314 . C315 . 118.5(2) yes
C313 . C314 . H3141 . 120.8 no
C315 . C314 . H3141 . 120.8 no
C314 . C315 . C316 . 121.1(2) yes
C314 . C315 . H3151 . 119.4 no
C316 . C315 . H3151 . 119.4 no
C311 . C316 . C315 . 121.0(2) yes
C311 . C316 . H3161 . 119.5 no
C315 . C316 . H3161 . 119.5 no
P3 . C321 . C322 . 118.84(17) yes
P3 . C321 . C326 . 122.78(19) yes
C322 . C321 . C326 . 118.4(2) yes
C321 . C322 . C323 . 121.3(3) yes
C321 . C322 . H3221 . 119.3 no
C323 . C322 . H3221 . 119.3 no
C322 . C323 . C324 . 119.5(3) yes
C322 . C323 . H3231 . 120.2 no
C324 . C323 . H3231 . 120.2 no
C323 . C324 . C325 . 120.2(2) yes
C323 . C324 . H3241 . 119.9 no
C325 . C324 . H3241 . 119.9 no
C324 . C325 . C326 . 120.7(3) yes
C324 . C325 . H3251 . 119.6 no
C326 . C325 . H3251 . 119.6 no
C325 . C326 . C321 . 119.8(3) yes
C325 . C326 . H3261 . 120.1 no
C321 . C326 . H3261 . 120.1 no
P4 . C411 . C412 . 121.49(19) yes
P4 . C411 . C416 . 121.26(19) yes
C412 . C411 . C416 . 117.2(2) yes
C411 . C412 . C413 . 121.5(3) yes
C411 . C412 . H4121 . 119.3 no
C413 . C412 . H4121 . 119.3 no
C412 . C413 . C414 . 120.3(3) yes
C412 . C413 . H4131 . 119.8 no
C414 . C413 . H4131 . 119.8 no
C413 . C414 . C415 . 119.3(3) yes
C413 . C414 . H4141 . 120.3 no
C415 . C414 . H4141 . 120.3 no
C414 . C415 . C416 . 120.5(3) yes
C414 . C415 . H4151 . 119.8 no
C416 . C415 . H4151 . 119.8 no
C415 . C416 . C411 . 121.1(3) yes
C415 . C416 . H4161 . 119.4 no
C411 . C416 . H4161 . 119.4 no
P4 . C421 . C422 . 118.20(17) yes
P4 . C421 . C426 . 123.1(2) yes
C422 . C421 . C426 . 118.6(2) yes
C421 . C422 . C423 . 121.0(3) yes
C421 . C422 . H4221 . 119.5 no
C423 . C422 . H4221 . 119.5 no
C422 . C423 . C424 . 119.8(3) yes
C422 . C423 . H4231 . 120.1 no
C424 . C423 . H4231 . 120.1 no
C423 . C424 . C425 . 120.0(3) yes
C423 . C424 . H4241 . 120.0 no
C425 . C424 . H4241 . 120.0 no
C424 . C425 . C426 . 121.1(3) yes
C424 . C425 . H4251 . 119.4 no
C426 . C425 . H4251 . 119.4 no
C425 . C426 . C421 . 119.5(3) yes
C425 . C426 . H4261 . 120.2 no
C421 . C426 . H4261 . 120.2 no
Cl51 . C501 . Cl52 . 112.05(16) yes
Cl51 . C501 . H5011 . 108.8 no
Cl52 . C501 . H5011 . 108.8 no
Cl51 . C501 . H5012 . 108.8 no
Cl52 . C501 . H5012 . 108.8 no
H5011 . C501 . H5012 . 109.5 no
Cl62 . C601 . Cl61 . 112.34(16) yes
Cl62 . C601 . H6011 . 108.7 no
Cl61 . C601 . H6011 . 108.7 no
Cl62 . C601 . H6012 . 108.7 no
Cl61 . C601 . H6012 . 108.7 no
H6011 . C601 . H6012 . 109.5 no
Cl71 . C701 . Cl72 . 114.5(6) yes
Cl71 . C701 . H7011 . 108.2 no
Cl72 . C701 . H7011 . 108.2 no
Cl72 . C701 . H7012 . 108.2 no
H7011 . C701 . H7012 . 109.5 no
Cl73 . C702 . Cl71 . 107.1(6) yes
Cl73 . C702 . H7021 . 110.1 no
Cl71 . C702 . H7021 . 110.1 no
Cl73 . C702 . H7022 . 110.1 no
Cl71 . C702 . H7022 . 110.1 no
H7021 . C702 . H7022 . 109.5 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru1 . Cl1 . 2.4883(5) yes
Ru1 . Cl2 . 2.4907(5) yes
Ru1 . P1 . 2.2915(5) yes
Ru1 . P2 . 2.2808(5) yes
Ru1 . N11 . 2.1016(15) yes
Ru1 . N21 . 2.1042(15) yes
Ru2 . Cl3 . 2.4815(5) yes
Ru2 . Cl4 . 2.4752(5) yes
Ru2 . P3 . 2.2934(5) yes
Ru2 . P4 . 2.2794(6) yes
Ru2 . N31 . 2.1035(16) yes
Ru2 . N41 . 2.1053(17) yes
Cl51 . C501 . 1.738(3) yes
Cl52 . C501 . 1.723(3) yes
Cl61 . C601 . 1.747(3) yes
Cl62 . C601 . 1.761(3) yes
Cl71 . C701 . 1.741(9) yes
Cl71 . C702 . 1.753(11) yes
Cl72 . C701 . 1.701(9) yes
Cl73 . C702 . 1.756(11) yes
P1 . C17 . 1.8419(19) yes
P1 . C111 . 1.861(2) yes
P1 . C121 . 1.828(2) yes
P2 . C27 . 1.842(2) yes
P2 . C211 . 1.856(2) yes
P2 . C221 . 1.830(2) yes
P3 . C37 . 1.835(2) yes
P3 . C311 . 1.859(2) yes
P3 . C321 . 1.834(2) yes
P4 . C47 . 1.842(2) yes
P4 . C411 . 1.864(2) yes
P4 . C421 . 1.827(2) yes
N11 . N15 . 1.365(2) yes
N11 . C12 . 1.336(3) yes
N15 . C14 . 1.351(3) yes
N15 . C16 . 1.457(3) yes
N21 . N25 . 1.360(2) yes
N21 . C22 . 1.339(3) yes
N25 . C24 . 1.356(3) yes
N25 . C26 . 1.450(3) yes
N31 . N35 . 1.361(2) yes
N31 . C32 . 1.336(3) yes
N35 . C34 . 1.352(3) yes
N35 . C36 . 1.458(3) yes
N41 . N45 . 1.361(2) yes
N41 . C42 . 1.339(3) yes
N45 . C44 . 1.358(3) yes
N45 . C46 . 1.451(3) yes
C12 . C13 . 1.393(3) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.371(3) yes
C13 . H131 . 1.000 no
C14 . H141 . 1.000 no
C16 . C17 . 1.518(3) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C22 . C23 . 1.394(3) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.365(3) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C26 . C27 . 1.536(3) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C32 . C33 . 1.395(3) yes
C32 . H321 . 1.000 no
C33 . C34 . 1.363(3) yes
C33 . H331 . 1.000 no
C34 . H341 . 1.000 no
C36 . C37 . 1.524(3) yes
C36 . H361 . 1.000 no
C36 . H362 . 1.000 no
C37 . H371 . 1.000 no
C37 . H372 . 1.000 no
C42 . C43 . 1.387(3) yes
C42 . H421 . 1.000 no
C43 . C44 . 1.360(4) yes
C43 . H431 . 1.000 no
C44 . H441 . 1.000 no
C46 . C47 . 1.517(4) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C111 . C112 . 1.394(3) yes
C111 . C116 . 1.392(3) yes
C112 . C113 . 1.387(3) yes
C112 . H1121 . 1.000 no
C113 . C114 . 1.381(3) yes
C113 . H1131 . 1.000 no
C114 . C115 . 1.374(4) yes
C114 . H1141 . 1.000 no
C115 . C116 . 1.393(3) yes
C115 . H1151 . 1.000 no
C116 . H1161 . 1.000 no
C121 . C122 . 1.394(3) yes
C121 . C126 . 1.396(3) yes
C122 . C123 . 1.389(3) yes
C122 . H1221 . 1.000 no
C123 . C124 . 1.383(4) yes
C123 . H1231 . 1.000 no
C124 . C125 . 1.383(4) yes
C124 . H1241 . 1.000 no
C125 . C126 . 1.387(3) yes
C125 . H1251 . 1.000 no
C126 . H1261 . 1.000 no
C211 . C212 . 1.382(3) yes
C211 . C216 . 1.390(3) yes
C212 . C213 . 1.385(4) yes
C212 . H2121 . 1.000 no
C213 . C214 . 1.379(4) yes
C213 . H2131 . 1.000 no
C214 . C215 . 1.365(4) yes
C214 . H2141 . 1.000 no
C215 . C216 . 1.385(3) yes
C215 . H2151 . 1.000 no
C216 . H2161 . 1.000 no
C221 . C222 . 1.396(3) yes
C221 . C226 . 1.389(3) yes
C222 . C223 . 1.393(3) yes
C222 . H2221 . 1.000 no
C223 . C224 . 1.385(4) yes
C223 . H2231 . 1.000 no
C224 . C225 . 1.376(4) yes
C224 . H2241 . 1.000 no
C225 . C226 . 1.389(3) yes
C225 . H2251 . 1.000 no
C226 . H2261 . 1.000 no
C311 . C312 . 1.390(3) yes
C311 . C316 . 1.395(3) yes
C312 . C313 . 1.390(3) yes
C312 . H3121 . 1.000 no
C313 . C314 . 1.385(4) yes
C313 . H3131 . 1.000 no
C314 . C315 . 1.374(4) yes
C314 . H3141 . 1.000 no
C315 . C316 . 1.384(3) yes
C315 . H3151 . 1.000 no
C316 . H3161 . 1.000 no
C321 . C322 . 1.399(3) yes
C321 . C326 . 1.391(3) yes
C322 . C323 . 1.390(3) yes
C322 . H3221 . 1.000 no
C323 . C324 . 1.373(4) yes
C323 . H3231 . 1.000 no
C324 . C325 . 1.377(5) yes
C324 . H3241 . 1.000 no
C325 . C326 . 1.400(4) yes
C325 . H3251 . 1.000 no
C326 . H3261 . 1.000 no
C411 . C412 . 1.393(3) yes
C411 . C416 . 1.387(4) yes
C412 . C413 . 1.391(4) yes
C412 . H4121 . 1.000 no
C413 . C414 . 1.371(4) yes
C413 . H4131 . 1.000 no
C414 . C415 . 1.374(5) yes
C414 . H4141 . 1.000 no
C415 . C416 . 1.398(4) yes
C415 . H4151 . 1.000 no
C416 . H4161 . 1.000 no
C421 . C422 . 1.395(3) yes
C421 . C426 . 1.394(3) yes
C422 . C423 . 1.388(4) yes
C422 . H4221 . 1.000 no
C423 . C424 . 1.379(5) yes
C423 . H4231 . 1.000 no
C424 . C425 . 1.366(5) yes
C424 . H4241 . 1.000 no
C425 . C426 . 1.399(4) yes
C425 . H4251 . 1.000 no
C426 . H4261 . 1.000 no
C501 . H5011 . 1.000 no
C501 . H5012 . 1.000 no
C601 . H6011 . 1.000 no
C601 . H6012 . 1.000 no
C701 . H7011 . 1.000 no
C701 . H7012 . 1.000 no
C702 . H7021 . 1.000 no
C702 . H7022 . 1.000 no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 C36 3.430(2) . . no
Cl1 C14 3.587(2) . 2_666 no
Cl2 C702 3.50(1) . . no
Cl2 C701 3.54(1) . . no
Cl3 C223 3.586(3) . 2_666 no
Cl4 C601 3.312(3) . 3_545 no
Cl4 C501 3.428(3) . 2_656 no
Cl51 C226 3.458(3) . 3_546 no
Cl71 C213 3.411(3) . . no
Cl72 C115 3.412(5) . 2_566 no
N21 C23 3.590(3) . 2_566 no
N25 C23 3.437(3) . 2_566 no
N35 C17 3.595(3) . 2_666 no
C13 C44 3.560(3) . 4 no
C17 C34 3.556(3) . 2_666 no
C22 C24 3.375(3) . 2_566 no
C23 C24 3.470(4) . 2_566 no
C42 C601 3.469(4) . 3_545 no
C123 C324 3.446(4) . 2_566 no
C123 C325 3.592(4) . 2_566 no
C124 C213 3.531(4) . 3_556 no
C124 C214 3.540(4) . 3_556 no
C125 C501 3.580(4) . 1_565 no
C212 C701 3.46(1) . . no
C213 C701 3.45(1) . . no
C423 C702 3.46(1) . . no
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Ru1 P1 C17 C16 . . . . 35.9(2) no
Ru1 P1 C111 C112 . . . . -54.8(2) no
Ru1 P1 C111 C116 . . . . 129.8(2) no
Ru1 P1 C121 C122 . . . . -53.2(2) no
Ru1 P1 C121 C126 . . . . 131.9(2) no
Ru1 P2 C27 C26 . . . . 33.3(2) no
Ru1 P2 C211 C212 . . . . -88.7(2) no
Ru1 P2 C211 C216 . . . . 91.7(2) no
Ru1 P2 C221 C222 . . . . -46.2(2) no
Ru1 P2 C221 C226 . . . . 138.7(2) no
Ru1 N11 N15 C14 . . . . 177.0(1) no
Ru1 N11 N15 C16 . . . . -9.5(2) no
Ru1 N11 C12 C13 . . . . -177.0(1) no
Ru1 N21 N25 C24 . . . . 178.6(1) no
Ru1 N21 N25 C26 . . . . -5.5(3) no
Ru1 N21 C22 C23 . . . . -178.3(1) no
Ru2 P3 C37 C36 . . . . 35.2(2) no
Ru2 P3 C311 C312 . . . . -85.2(2) no
Ru2 P3 C311 C316 . . . . 95.2(2) no
Ru2 P3 C321 C322 . . . . -46.8(2) no
Ru2 P3 C321 C326 . . . . 133.5(2) no
Ru2 P4 C47 C46 . . . . 37.3(2) no
Ru2 P4 C411 C412 . . . . -87.5(2) no
Ru2 P4 C411 C416 . . . . 91.8(2) no
Ru2 P4 C421 C422 . . . . -49.7(2) no
Ru2 P4 C421 C426 . . . . 132.8(2) no
Ru2 N31 N35 C34 . . . . 175.2(2) no
Ru2 N31 N35 C36 . . . . -14.8(3) no
Ru2 N31 C32 C33 . . . . -175.3(2) no
Ru2 N41 N45 C44 . . . . -178.2(2) no
Ru2 N41 N45 C46 . . . . -6.2(3) no
Ru2 N41 C42 C43 . . . . 178.6(2) no
Cl1 Ru1 P1 C17 . . . . -83.18(7) no
Cl1 Ru1 P1 C111 . . . . 32.99(8) no
Cl1 Ru1 P1 C121 . . . . 155.47(7) no
Cl1 Ru1 N11 N15 . . . . 75.1(1) no
Cl1 Ru1 N11 C12 . . . . -108.3(2) no
Cl1 Ru1 N21 N25 . . . . 146.3(2) no
Cl1 Ru1 N21 C22 . . . . -36.3(2) no
Cl2 Ru1 P2 C27 . . . . -81.70(8) no
Cl2 Ru1 P2 C211 . . . . 34.39(8) no
Cl2 Ru1 P2 C221 . . . . 154.62(8) no
Cl2 Ru1 N11 N15 . . . . 158.0(1) no
Cl2 Ru1 N11 C12 . . . . -25.3(2) no
Cl2 Ru1 N21 N25 . . . . 63.4(2) no
Cl2 Ru1 N21 C22 . . . . -119.1(2) no
Cl3 Ru2 P3 C37 . . . . -84.99(8) no
Cl3 Ru2 P3 C311 . . . . 31.68(7) no
Cl3 Ru2 P3 C321 . . . . 153.14(8) no
Cl3 Ru2 N31 N35 . . . . 74.7(2) no
Cl3 Ru2 N31 C32 . . . . -111.2(2) no
Cl3 Ru2 N41 N45 . . . . 153.8(2) no
Cl3 Ru2 N41 C42 . . . . -24.6(2) no
Cl4 Ru2 P4 C47 . . . . -82.88(9) no
Cl4 Ru2 P4 C411 . . . . 33.3(1) no
Cl4 Ru2 P4 C421 . . . . 154.25(8) no
Cl4 Ru2 N31 N35 . . . . 161.6(2) no
Cl4 Ru2 N31 C32 . . . . -24.4(2) no
Cl4 Ru2 N41 N45 . . . . 67.0(2) no
Cl4 Ru2 N41 C42 . . . . -111.4(2) no
P1 Ru1 P2 C27 . . . . 97.17(8) no
P1 Ru1 P2 C211 . . . . -146.74(8) no
P1 Ru1 P2 C221 . . . . -26.51(8) no
P1 Ru1 N11 N15 . . . . -19.4(1) no
P1 Ru1 N11 C12 . . . . 157.2(2) no
P1 Ru1 N21 N25 . . . . -119.1(2) no
P1 Ru1 N21 C22 . . . . 58.4(2) no
P1 C17 C16 N15 . . . . -75.3(2) no
P1 C111 C112 C113 . . . . -176.3(2) no
P1 C111 C116 C115 . . . . 176.3(2) no
P1 C121 C122 C123 . . . . -175.0(2) no
P1 C121 C126 C125 . . . . 175.0(2) no
P2 Ru1 P1 C17 . . . . 95.61(7) no
P2 Ru1 P1 C111 . . . . -148.23(8) no
P2 Ru1 P1 C121 . . . . -25.74(7) no
P2 Ru1 N11 N15 . . . . -114.2(1) no
P2 Ru1 N11 C12 . . . . 62.4(2) no
P2 Ru1 N21 N25 . . . . -24.3(2) no
P2 Ru1 N21 C22 . . . . 153.1(2) no
P2 C27 C26 N25 . . . . -74.0(2) no
P2 C211 C212 C213 . . . . 178.9(2) no
P2 C211 C216 C215 . . . . -178.0(2) no
P2 C221 C222 C223 . . . . -175.4(2) no
P2 C221 C226 C225 . . . . 174.0(2) no
P3 Ru2 P4 C47 . . . . 94.84(9) no
P3 Ru2 P4 C411 . . . . -149.0(1) no
P3 Ru2 P4 C421 . . . . -28.04(8) no
P3 Ru2 N31 N35 . . . . -13.9(2) no
P3 Ru2 N31 C32 . . . . 160.2(2) no
P3 Ru2 N41 N45 . . . . -117.3(2) no
P3 Ru2 N41 C42 . . . . 64.2(2) no
P3 C37 C36 N35 . . . . -72.4(2) no
P3 C311 C312 C313 . . . . 179.3(2) no
P3 C311 C316 C315 . . . . -179.4(2) no
P3 C321 C322 C323 . . . . -180.0(2) no
P3 C321 C326 C325 . . . . -178.8(2) no
P4 Ru2 P3 C37 . . . . 92.66(8) no
P4 Ru2 P3 C311 . . . . -150.67(7) no
P4 Ru2 P3 C321 . . . . -29.21(8) no
P4 Ru2 N31 N35 . . . . -110.4(2) no
P4 Ru2 N31 C32 . . . . 63.7(2) no
P4 Ru2 N41 N45 . . . . -20.8(2) no
P4 Ru2 N41 C42 . . . . 160.7(2) no
P4 C47 C46 N45 . . . . -75.1(2) no
P4 C411 C412 C413 . . . . -179.7(2) no
P4 C411 C416 C415 . . . . -179.8(2) no
P4 C421 C422 C423 . . . . -177.4(2) no
P4 C421 C426 C425 . . . . 178.0(2) no
N11 Ru1 P1 C17 . . . . 3.76(8) no
N11 Ru1 P1 C111 . . . . 119.92(9) no
N11 Ru1 P1 C121 . . . . -117.59(8) no
N11 Ru1 P2 C27 . . . . -169.37(9) no
N11 Ru1 P2 C211 . . . . -53.28(9) no
N11 Ru1 P2 C221 . . . . 66.95(9) no
N11 N15 C14 C13 . . . . 0.1(2) no
N11 N15 C16 C17 . . . . 64.8(2) no
N11 C12 C13 C14 . . . . -0.2(2) no
N15 N11 C12 C13 . . . . 0.2(2) no
N15 C14 C13 C12 . . . . 0.0(2) no
N21 Ru1 P1 C17 . . . . -171.47(9) no
N21 Ru1 P1 C111 . . . . -55.31(9) no
N21 Ru1 P1 C121 . . . . 67.18(9) no
N21 Ru1 P2 C27 . . . . 7.22(9) no
N21 Ru1 P2 C211 . . . . 123.31(9) no
N21 Ru1 P2 C221 . . . . -116.46(9) no
N21 N25 C24 C23 . . . . -0.7(3) no
N21 N25 C26 C27 . . . . 62.6(3) no
N21 C22 C23 C24 . . . . -0.1(3) no
N25 N21 C22 C23 . . . . -0.4(2) no
N25 C24 C23 C22 . . . . 0.5(3) no
N31 Ru2 P3 C37 . . . . 1.59(9) no
N31 Ru2 P3 C311 . . . . 118.25(9) no
N31 Ru2 P3 C321 . . . . -120.28(9) no
N31 Ru2 P4 C47 . . . . -171.7(1) no
N31 Ru2 P4 C411 . . . . -55.5(1) no
N31 Ru2 P4 C421 . . . . 65.5(1) no
N31 N35 C34 C33 . . . . -0.2(3) no
N31 N35 C36 C37 . . . . 65.0(3) no
N31 C32 C33 C34 . . . . 0.0(3) no
N35 N31 C32 C33 . . . . -0.1(2) no
N35 C34 C33 C32 . . . . 0.1(3) no
N41 Ru2 P3 C37 . . . . -173.94(9) no
N41 Ru2 P3 C311 . . . . -57.27(9) no
N41 Ru2 P3 C321 . . . . 64.2(1) no
N41 Ru2 P4 C47 . . . . 2.9(1) no
N41 Ru2 P4 C411 . . . . 119.1(1) no
N41 Ru2 P4 C421 . . . . -120.0(1) no
N41 N45 C44 C43 . . . . -0.7(3) no
N41 N45 C46 C47 . . . . 61.7(3) no
N41 C42 C43 C44 . . . . -0.3(3) no
N45 N41 C42 C43 . . . . -0.1(3) no
N45 C44 C43 C42 . . . . 0.6(3) no
C12 N11 N15 C14 . . . . -0.2(2) no
C12 N11 N15 C16 . . . . 173.3(2) no
C13 C14 N15 C16 . . . . -173.2(2) no
C14 N15 C16 C17 . . . . -122.7(2) no
C16 C17 P1 C111 . . . . -92.8(1) no
C16 C17 P1 C121 . . . . 165.7(1) no
C17 P1 C111 C112 . . . . 67.3(2) no
C17 P1 C111 C116 . . . . -108.0(2) no
C17 P1 C121 C122 . . . . -178.1(2) no
C17 P1 C121 C126 . . . . 6.9(2) no
C22 N21 N25 C24 . . . . 0.7(2) no
C22 N21 N25 C26 . . . . 176.6(2) no
C23 C24 N25 C26 . . . . -176.4(2) no
C24 N25 C26 C27 . . . . -122.2(2) no
C26 C27 P2 C211 . . . . -92.3(2) no
C26 C27 P2 C221 . . . . 167.1(2) no
C27 P2 C211 C212 . . . . 32.7(2) no
C27 P2 C211 C216 . . . . -146.9(2) no
C27 P2 C221 C222 . . . . -173.1(2) no
C27 P2 C221 C226 . . . . 11.8(2) no
C32 N31 N35 C34 . . . . 0.2(2) no
C32 N31 N35 C36 . . . . 170.1(2) no
C33 C34 N35 C36 . . . . -169.8(2) no
C34 N35 C36 C37 . . . . -126.7(2) no
C36 C37 P3 C311 . . . . -91.5(2) no
C36 C37 P3 C321 . . . . 165.7(2) no
C37 P3 C311 C312 . . . . 37.3(2) no
C37 P3 C311 C316 . . . . -142.3(2) no
C37 P3 C321 C322 . . . . -172.6(2) no
C37 P3 C321 C326 . . . . 7.7(2) no
C42 N41 N45 C44 . . . . 0.5(3) no
C42 N41 N45 C46 . . . . 172.5(2) no
C43 C44 N45 C46 . . . . -172.5(2) no
C44 N45 C46 C47 . . . . -127.5(3) no
C46 C47 P4 C411 . . . . -90.0(2) no
C46 C47 P4 C421 . . . . 168.2(2) no
C47 P4 C411 C412 . . . . 34.2(2) no
C47 P4 C411 C416 . . . . -146.4(2) no
C47 P4 C421 C422 . . . . -175.5(2) no
C47 P4 C421 C426 . . . . 7.0(2) no
C111 P1 C121 C122 . . . . 79.7(2) no
C111 P1 C121 C126 . . . . -95.2(2) no
C111 C112 C113 C114 . . . . 0.5(3) no
C111 C116 C115 C114 . . . . -0.7(4) no
C112 C111 P1 C121 . . . . 173.2(2) no
C112 C111 C116 C115 . . . . 0.8(3) no
C112 C113 C114 C115 . . . . -0.3(4) no
C113 C112 C111 C116 . . . . -0.8(3) no
C113 C114 C115 C116 . . . . 0.4(4) no
C116 C111 P1 C121 . . . . -2.1(2) no
C121 C122 C123 C124 . . . . 0.2(4) no
C121 C126 C125 C124 . . . . -0.7(3) no
C122 C121 C126 C125 . . . . 0.2(3) no
C122 C123 C124 C125 . . . . -0.8(4) no
C123 C122 C121 C126 . . . . 0.1(3) no
C123 C124 C125 C126 . . . . 1.0(4) no
C211 P2 C221 C222 . . . . 83.2(2) no
C211 P2 C221 C226 . . . . -91.9(2) no
C211 C212 C213 C214 . . . . -0.8(5) no
C211 C216 C215 C214 . . . . -0.9(4) no
C212 C211 P2 C221 . . . . 138.4(2) no
C212 C211 C216 C215 . . . . 2.4(4) no
C212 C213 C214 C215 . . . . 2.3(5) no
C213 C212 C211 C216 . . . . -1.5(4) no
C213 C214 C215 C216 . . . . -1.5(4) no
C216 C211 P2 C221 . . . . -41.1(2) no
C221 C222 C223 C224 . . . . 0.9(3) no
C221 C226 C225 C224 . . . . 1.6(4) no
C222 C221 C226 C225 . . . . -1.1(3) no
C222 C223 C224 C225 . . . . -0.5(4) no
C223 C222 C221 C226 . . . . -0.1(3) no
C223 C224 C225 C226 . . . . -0.8(4) no
C311 P3 C321 C322 . . . . 83.5(2) no
C311 P3 C321 C326 . . . . -96.1(2) no
C311 C312 C313 C314 . . . . -0.2(4) no
C311 C316 C315 C314 . . . . 0.3(4) no
C312 C311 P3 C321 . . . . 143.6(2) no
C312 C311 C316 C315 . . . . 0.9(4) no
C312 C313 C314 C315 . . . . 1.4(5) no
C313 C312 C311 C316 . . . . -1.0(4) no
C313 C314 C315 C316 . . . . -1.5(5) no
C316 C311 P3 C321 . . . . -36.1(2) no
C321 C322 C323 C324 . . . . -1.4(4) no
C321 C326 C325 C324 . . . . -1.3(4) no
C322 C321 C326 C325 . . . . 1.6(3) no
C322 C323 C324 C325 . . . . 1.7(4) no
C323 C322 C321 C326 . . . . -0.3(3) no
C323 C324 C325 C326 . . . . -0.4(4) no
C411 P4 C421 C422 . . . . 81.3(2) no
C411 P4 C421 C426 . . . . -96.2(2) no
C411 C412 C413 C414 . . . . -0.3(4) no
C411 C416 C415 C414 . . . . -0.7(5) no
C412 C411 P4 C421 . . . . 141.4(2) no
C412 C411 C416 C415 . . . . -0.5(4) no
C412 C413 C414 C415 . . . . -0.9(5) no
C413 C412 C411 C416 . . . . 1.0(4) no
C413 C414 C415 C416 . . . . 1.4(5) no
C416 C411 P4 C421 . . . . -39.3(2) no
C421 C422 C423 C424 . . . . -0.4(4) no
C421 C426 C425 C424 . . . . -1.0(4) no
C422 C421 C426 C425 . . . . 0.5(4) no
C422 C423 C424 C425 . . . . -0.0(5) no
C423 C422 C421 C426 . . . . 0.2(4) no
C423 C424 C425 C426 . . . . 0.7(5) no
