#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:36:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179756 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/52/7005244.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_7005244
loop_
_publ_author_name
'Bennett, Martin A.'
'Byrnes, Matthew J.'
'Willis, Anthony C.'
_publ_section_title
;
 Bis(acetylacetonato)ruthenium(II) complexes containing
 alkynyldiphenylphosphines. Formation and redox behaviour of
 [Ru(acac)2(Ph2PC triple bond CR)2] (R=H, Me, Ph) complexes and the
 binuclear complex cis-[{Ru(acac)2}2(micro-Ph2PC triple bond CPPh2)}2].
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1677
_journal_page_last               1686
_journal_paper_doi               10.1039/b618365d
_journal_year                    2007
_chemical_compound_source        local
_chemical_formula_moiety
'C72 H68 O8 P4 Ru2, 0.5(C H2 Cl2), 0.5(C6 H14)'
_chemical_formula_sum            'C75.5 H76 Cl O8 P4 Ru2'
_chemical_formula_weight         1472.92
_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             06-09-18
_audit_creation_method           CRYSTALS_ver_12.18
_audit_update_record
;
2000-04 acw tries to model solvent area with sensible fragments -
but gets nowhere.
2000-04-13 acw puts together a cif for mjb's thesis with solvent area
as unidentified atoms.
2006-09-19 acw tidies up structure using CRYSTALS
;
_cell_angle_alpha                90
_cell_angle_beta                 102.41(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.096(4)
_cell_length_b                   22.508(4)
_cell_length_c                   27.778(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      54.8
_cell_measurement_theta_min      53.9
_cell_volume                     7386(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1992-1997)'
_computing_molecular_graphics
;
ORTEP-II (Johnson 1976) in teXsan (MSC, 1992-1997)
;
_computing_publication_material  'CRYSTALS (Watkin et al 2003)'
_computing_structure_refinement  'CRYSTALS (Watkin et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      193.2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_details
;
Rigaku AFC6R diffractometer with extended arm and
evacuated collimator and beam tunnel.
Data cannot be collected beyond ψ 60 deg in this configuration.
;
_diffrn_measurement_device_type  'Rigaku AFC6R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02294
_diffrn_reflns_av_sigmaI/netI    0.060
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11280
_diffrn_reflns_theta_full        59.954
_diffrn_reflns_theta_max         59.954
_diffrn_reflns_theta_min         2.551
_diffrn_standards_decay_%        -6.46
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.876
_exptl_absorpt_correction_T_max  0.555
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
analytical (de Meulenaer & Tompa, 1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.1497
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         8826
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.019
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial,
(Carruthers & Watkin, 1979, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
4.09 -0.747 3.22
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0523
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0444
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                8826
_reflns_number_total             10940
_reflns_threshold_expression     I>3.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.95
_oxford_diffrn_Wilson_scale      3.28
_oxford_refine_ls_scale          0.5753(7)
_oxford_structure_analysis_title mat17cu
_cod_data_source_file            b618365d.txt
_cod_data_source_block           benmat17cu
_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               7005244
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 0.20808(2) 0.409770(11) 0.920313(9) 0.0259 1.0000 Uani . . . . . .
Ru2 Ru 0.16245(2) 0.335860(11) 0.664783(9) 0.0273 1.0000 Uani . . . . . .
Cl1 Cl 0.1415(6) 0.3763(3) 0.4447(2) 0.1658 0.5000 Uani D U . . . .
Cl2 Cl 0.3560(7) 0.3286(4) 0.4867(2) 0.1993 0.5000 Uani D U . . . .
P1 P 0.29911(7) 0.33074(4) 0.89636(3) 0.0264 1.0000 Uani . . . . . .
P2 P 0.06322(7) 0.40109(4) 0.85440(3) 0.0265 1.0000 Uani . . . . . .
P3 P 0.22447(7) 0.27155(4) 0.72770(3) 0.0281 1.0000 Uani . . . . . .
P4 P 0.21136(7) 0.41791(4) 0.71143(3) 0.0279 1.0000 Uani . . . . . .
O1 O 0.2850(2) 0.46743(10) 0.88051(8) 0.0306 1.0000 Uani . . . . . .
O2 O 0.1296(2) 0.47941(11) 0.94975(9) 0.0365 1.0000 Uani . . . . . .
O3 O 0.1366(2) 0.35657(11) 0.96617(9) 0.0343 1.0000 Uani . . . . . .
O4 O 0.3374(2) 0.43361(11) 0.98006(9) 0.0352 1.0000 Uani . . . . . .
O5 O 0.0011(2) 0.33591(11) 0.67840(9) 0.0337 1.0000 Uani . . . . . .
O6 O 0.1085(2) 0.38583(11) 0.60070(9) 0.0391 1.0000 Uani . . . . . .
O7 O 0.3180(2) 0.33405(11) 0.64610(10) 0.0396 1.0000 Uani . . . . . .
O8 O 0.1076(2) 0.26631(11) 0.61523(9) 0.0376 1.0000 Uani . . . . . .
C1 C 0.3200(4) 0.55541(18) 0.84159(15) 0.0431 1.0000 Uani . . . . . .
C2 C 0.2645(3) 0.52298(16) 0.87721(13) 0.0343 1.0000 Uani . . . . . .
C3 C 0.1948(4) 0.55422(17) 0.90269(16) 0.0428 1.0000 Uani . . . . . .
C4 C 0.1363(3) 0.53337(17) 0.93689(14) 0.0390 1.0000 Uani . . . . . .
C5 C 0.0721(4) 0.5764(2) 0.96241(19) 0.0573 1.0000 Uani . . . . . .
C6 C 0.1170(4) 0.3013(2) 1.03509(17) 0.0526 1.0000 Uani . . . . . .
C7 C 0.1804(4) 0.34676(17) 1.01128(14) 0.0393 1.0000 Uani . . . . . .
C8 C 0.2779(4) 0.37237(18) 1.03909(14) 0.0439 1.0000 Uani . . . . . .
C9 C 0.3473(3) 0.41466(17) 1.02360(13) 0.0375 1.0000 Uani . . . . . .
C10 C 0.4433(4) 0.4413(2) 1.06044(15) 0.0520 1.0000 Uani . . . . . .
C11 C 0.2675(3) 0.30828(15) 0.83337(13) 0.0286 1.0000 Uani . . . . . .
C12 C 0.2481(3) 0.29432(15) 0.79074(14) 0.0308 1.0000 Uani . . . . . .
C13 C 0.2764(3) 0.25994(15) 0.92579(13) 0.0335 1.0000 Uani . . . . . .
C14 C 0.3398(4) 0.24869(18) 0.97303(15) 0.0472 1.0000 Uani . . . . . .
C15 C 0.3189(5) 0.1987(2) 0.99803(18) 0.0607 1.0000 Uani . . . . . .
C16 C 0.2346(5) 0.1602(2) 0.9773(2) 0.0654 1.0000 Uani . . . . . .
C17 C 0.1713(4) 0.17094(19) 0.9305(2) 0.0586 1.0000 Uani . . . . . .
C18 C 0.1917(3) 0.22090(17) 0.90439(16) 0.0410 1.0000 Uani . . . . . .
C19 C 0.4547(3) 0.33299(16) 0.90611(13) 0.0326 1.0000 Uani . . . . . .
C20 C 0.5153(3) 0.38034(18) 0.93134(14) 0.0378 1.0000 Uani . . . . . .
C21 C 0.6323(4) 0.3806(2) 0.93965(16) 0.0490 1.0000 Uani . . . . . .
C22 C 0.6881(4) 0.3356(2) 0.92233(19) 0.0598 1.0000 Uani . . . . . .
C23 C 0.6277(4) 0.2892(2) 0.8956(2) 0.0660 1.0000 Uani . . . . . .
C24 C 0.5128(4) 0.2877(2) 0.88851(18) 0.0519 1.0000 Uani . . . . . .
C25 C 0.1048(3) 0.41624(15) 0.79810(13) 0.0288 1.0000 Uani . . . . . .
C26 C 0.1476(3) 0.42237(15) 0.76344(13) 0.0293 1.0000 Uani . . . . . .
C27 C -0.0134(3) 0.33104(15) 0.84124(14) 0.0318 1.0000 Uani . . . . . .
C28 C -0.0414(3) 0.30057(17) 0.88056(16) 0.0406 1.0000 Uani . . . . . .
C29 C -0.1008(3) 0.24750(19) 0.87271(18) 0.0504 1.0000 Uani . . . . . .
C30 C -0.1316(4) 0.22428(19) 0.8256(2) 0.0542 1.0000 Uani . . . . . .
C31 C -0.1033(4) 0.2538(2) 0.78662(19) 0.0550 1.0000 Uani . . . . . .
C32 C -0.0445(3) 0.30671(19) 0.79404(15) 0.0430 1.0000 Uani . . . . . .
C33 C -0.0521(3) 0.45446(15) 0.85269(13) 0.0309 1.0000 Uani . . . . . .
C34 C -0.1020(3) 0.45670(18) 0.89332(15) 0.0415 1.0000 Uani . . . . . .
C35 C -0.1849(4) 0.49737(19) 0.89551(17) 0.0493 1.0000 Uani . . . . . .
C36 C -0.2215(4) 0.53640(19) 0.85651(19) 0.0521 1.0000 Uani . . . . . .
C37 C -0.1735(4) 0.53421(19) 0.81617(18) 0.0507 1.0000 Uani . . . . . .
C38 C -0.0881(3) 0.49314(17) 0.81370(15) 0.0379 1.0000 Uani . . . . . .
C39 C -0.1918(4) 0.3550(3) 0.6684(2) 0.0786 1.0000 Uani . . . . . .
C40 C -0.0832(3) 0.36243(18) 0.65145(15) 0.0434 1.0000 Uani . . . . . .
C41 C -0.0807(4) 0.39568(19) 0.60959(16) 0.0489 1.0000 Uani . . . . . .
C42 C 0.0088(4) 0.40547(17) 0.58662(15) 0.0456 1.0000 Uani . . . . . .
C43 C -0.0116(5) 0.4416(2) 0.53983(18) 0.0680 1.0000 Uani . . . . . .
C44 C 0.4706(5) 0.3038(3) 0.6132(2) 0.0740 1.0000 Uani . . . . . .
C45 C 0.3485(4) 0.2978(2) 0.61689(16) 0.0486 1.0000 Uani . . . . . .
C46 C 0.2809(4) 0.2538(2) 0.58953(17) 0.0532 1.0000 Uani . . . . . .
C47 C 0.1672(4) 0.24170(18) 0.58883(14) 0.0425 1.0000 Uani . . . . . .
C48 C 0.1094(5) 0.1941(2) 0.55452(18) 0.0595 1.0000 Uani . . . . . .
C49 C 0.1361(3) 0.20588(15) 0.73139(13) 0.0313 1.0000 Uani . . . . . .
C50 C 0.0364(3) 0.19685(17) 0.69674(14) 0.0384 1.0000 Uani . . . . . .
C51 C -0.0292(4) 0.14655(18) 0.70032(16) 0.0462 1.0000 Uani . . . . . .
C52 C 0.0038(4) 0.10612(19) 0.73811(18) 0.0503 1.0000 Uani . . . . . .
C53 C 0.1023(4) 0.11551(18) 0.77238(17) 0.0516 1.0000 Uani . . . . . .
C54 C 0.1689(4) 0.16515(17) 0.76964(15) 0.0421 1.0000 Uani . . . . . .
C55 C 0.3651(3) 0.23935(16) 0.72889(13) 0.0344 1.0000 Uani . . . . . .
C56 C 0.3758(4) 0.18689(18) 0.70339(16) 0.0455 1.0000 Uani . . . . . .
C57 C 0.4813(4) 0.1647(2) 0.7025(2) 0.0593 1.0000 Uani . . . . . .
C58 C 0.5769(4) 0.1938(2) 0.7265(2) 0.0646 1.0000 Uani . . . . . .
C59 C 0.5673(4) 0.2465(2) 0.7515(2) 0.0619 1.0000 Uani . . . . . .
C60 C 0.4629(3) 0.26891(19) 0.75255(16) 0.0454 1.0000 Uani . . . . . .
C61 C 0.1709(3) 0.49000(16) 0.68139(14) 0.0367 1.0000 Uani . . . . . .
C62 C 0.2039(4) 0.50199(19) 0.63704(15) 0.0492 1.0000 Uani . . . . . .
C63 C 0.1758(5) 0.5554(2) 0.61316(17) 0.0644 1.0000 Uani . . . . . .
C64 C 0.1146(5) 0.5971(2) 0.63260(19) 0.0662 1.0000 Uani . . . . . .
C65 C 0.0816(5) 0.5854(2) 0.6760(2) 0.0648 1.0000 Uani . . . . . .
C66 C 0.1095(4) 0.53189(18) 0.70041(16) 0.0454 1.0000 Uani . . . . . .
C67 C 0.3618(3) 0.42737(16) 0.73878(13) 0.0339 1.0000 Uani . . . . . .
C68 C 0.4380(3) 0.4301(2) 0.70728(16) 0.0470 1.0000 Uani . . . . . .
C69 C 0.5528(4) 0.4318(2) 0.72675(18) 0.0552 1.0000 Uani . . . . . .
C70 C 0.5950(4) 0.4303(2) 0.77711(18) 0.0520 1.0000 Uani . . . . . .
C71 C 0.5211(3) 0.42866(19) 0.80760(16) 0.0462 1.0000 Uani . . . . . .
C72 C 0.4049(3) 0.42718(16) 0.78961(14) 0.0359 1.0000 Uani . . . . . .
C101 C 0.7595(13) 0.5456(6) 0.6718(5) 0.0969 0.5000 Uani D U . . . .
C102 C 0.6419(16) 0.5550(8) 0.6407(7) 0.1527 0.5000 Uani D U . . . .
C103 C 0.6044(18) 0.5039(7) 0.6057(6) 0.1499 0.5000 Uani D U . . . .
C104 C 0.4827(18) 0.5157(9) 0.5832(8) 0.1685 0.5000 Uani D U . . . .
C105 C 0.4390(18) 0.4641(10) 0.5474(9) 0.1817 0.5000 Uani D U . . . .
C106 C 0.3119(15) 0.4584(9) 0.5221(6) 0.1258 0.5000 Uani D U . . . .
C110 C 0.2156(15) 0.3389(12) 0.4905(7) 0.1745 0.5000 Uani D U . . . .
H11 H 0.3664 0.52692 0.82664 0.0511 1.0000 Uiso R . . . . .
H12 H 0.3699 0.58742 0.85939 0.0511 1.0000 Uiso R . . . . .
H13 H 0.2606 0.57352 0.81500 0.0511 1.0000 Uiso R . . . . .
H31 H 0.1862 0.59762 0.89510 0.0506 1.0000 Uiso R . . . . .
H51 H 0.0814 0.6176 0.95045 0.0691 1.0000 Uiso R . . . . .
H52 H 0.1024 0.5745 0.99882 0.0691 1.0000 Uiso R . . . . .
H53 H -0.0100 0.5656 0.95486 0.0691 1.0000 Uiso R . . . . .
H61 H 0.1561 0.2959 1.07038 0.0656 1.0000 Uiso R . . . . .
H62 H 0.0378 0.3154 1.03330 0.0656 1.0000 Uiso R . . . . .
H63 H 0.1152 0.2625 1.01732 0.0656 1.0000 Uiso R . . . . .
H81 H 0.3010 0.35903 1.07415 0.0517 1.0000 Uiso R . . . . .
H101 H 0.4449 0.4239 1.09372 0.0597 1.0000 Uiso R . . . . .
H102 H 0.4327 0.4853 1.06165 0.0597 1.0000 Uiso R . . . . .
H103 H 0.5163 0.4325 1.05055 0.0597 1.0000 Uiso R . . . . .
H141 H 0.4006 0.27704 0.98874 0.0561 1.0000 Uiso R . . . . .
H151 H 0.3657 0.1905 1.03165 0.0737 1.0000 Uiso R . . . . .
H161 H 0.2189 0.1243 0.9960 0.0829 1.0000 Uiso R . . . . .
H171 H 0.1102 0.14251 0.9153 0.0735 1.0000 Uiso R . . . . .
H181 H 0.1457 0.22853 0.87050 0.0504 1.0000 Uiso R . . . . .
H201 H 0.4745 0.41398 0.94338 0.0449 1.0000 Uiso R . . . . .
H211 H 0.6760 0.4140 0.95848 0.0581 1.0000 Uiso R . . . . .
H221 H 0.7727 0.3358 0.92881 0.0711 1.0000 Uiso R . . . . .
H231 H 0.6687 0.2571 0.8816 0.0793 1.0000 Uiso R . . . . .
H241 H 0.4699 0.2535 0.87043 0.0619 1.0000 Uiso R . . . . .
H281 H -0.0186 0.31706 0.91468 0.0489 1.0000 Uiso R . . . . .
H291 H -0.1213 0.22602 0.90107 0.0616 1.0000 Uiso R . . . . .
H301 H -0.1744 0.18601 0.8198 0.0654 1.0000 Uiso R . . . . .
H311 H -0.1255 0.2368 0.75265 0.0668 1.0000 Uiso R . . . . .
H321 H -0.0239 0.32771 0.76547 0.0520 1.0000 Uiso R . . . . .
H341 H -0.0771 0.42830 0.92122 0.0512 1.0000 Uiso R . . . . .
H351 H -0.2191 0.49904 0.92519 0.0614 1.0000 Uiso R . . . . .
H361 H -0.2825 0.56590 0.85794 0.0629 1.0000 Uiso R . . . . .
H371 H -0.1999 0.56228 0.78815 0.0591 1.0000 Uiso R . . . . .
H381 H -0.0535 0.49173 0.78412 0.0459 1.0000 Uiso R . . . . .
H391 H -0.2536 0.3769 0.6456 0.0935 1.0000 Uiso R . . . . .
H392 H -0.1828 0.3714 0.7025 0.0935 1.0000 Uiso R . . . . .
H393 H -0.2115 0.3119 0.6684 0.0935 1.0000 Uiso R . . . . .
H411 H -0.1537 0.41531 0.59378 0.0558 1.0000 Uiso R . . . . .
H431 H -0.0922 0.4552 0.53159 0.0764 1.0000 Uiso R . . . . .
H432 H 0.0396 0.4770 0.54459 0.0764 1.0000 Uiso R . . . . .
H433 H 0.0042 0.4166 0.51230 0.0764 1.0000 Uiso R . . . . .
H441 H 0.5068 0.3370 0.6349 0.0926 1.0000 Uiso R . . . . .
H442 H 0.5116 0.2659 0.6240 0.0926 1.0000 Uiso R . . . . .
H443 H 0.4745 0.3124 0.5783 0.0926 1.0000 Uiso R . . . . .
H461 H 0.3180 0.2282 0.56816 0.0652 1.0000 Uiso R . . . . .
H481 H 0.0290 0.1902 0.55782 0.0686 1.0000 Uiso R . . . . .
H482 H 0.1496 0.1555 0.56310 0.0686 1.0000 Uiso R . . . . .
H483 H 0.1112 0.2050 0.51980 0.0686 1.0000 Uiso R . . . . .
H501 H 0.0117 0.22606 0.66941 0.0457 1.0000 Uiso R . . . . .
H511 H -0.1009 0.13976 0.67524 0.0552 1.0000 Uiso R . . . . .
H521 H -0.0437 0.07032 0.74047 0.0613 1.0000 Uiso R . . . . .
H531 H 0.1264 0.08623 0.79969 0.0621 1.0000 Uiso R . . . . .
H541 H 0.2401 0.17166 0.79501 0.0503 1.0000 Uiso R . . . . .
H561 H 0.3065 0.16539 0.68576 0.0541 1.0000 Uiso R . . . . .
H571 H 0.4884 0.1271 0.6841 0.0709 1.0000 Uiso R . . . . .
H581 H 0.6534 0.1773 0.7261 0.0770 1.0000 Uiso R . . . . .
H591 H 0.6369 0.2679 0.7688 0.0731 1.0000 Uiso R . . . . .
H601 H 0.4566 0.30690 0.77044 0.0537 1.0000 Uiso R . . . . .
H621 H 0.2481 0.47176 0.62262 0.0577 1.0000 Uiso R . . . . .
H631 H 0.1999 0.5639 0.58160 0.0745 1.0000 Uiso R . . . . .
H641 H 0.0943 0.6358 0.61524 0.0743 1.0000 Uiso R . . . . .
H651 H 0.0372 0.6157 0.6902 0.0748 1.0000 Uiso R . . . . .
H661 H 0.0848 0.52377 0.73189 0.0540 1.0000 Uiso R . . . . .
H681 H 0.4090 0.4307 0.67074 0.0576 1.0000 Uiso R . . . . .
H691 H 0.6066 0.4342 0.70404 0.0690 1.0000 Uiso R . . . . .
H701 H 0.6785 0.4305 0.79084 0.0617 1.0000 Uiso R . . . . .
H711 H 0.5513 0.42848 0.84406 0.0538 1.0000 Uiso R . . . . .
H721 H 0.3524 0.42599 0.81289 0.0434 1.0000 Uiso R . . . . .
H1011 H 0.7808 0.5803 0.6944 0.1210 0.5000 Uiso R . . . . .
H1012 H 0.7607 0.5085 0.6918 0.1210 0.5000 Uiso R . . . . .
H1013 H 0.8147 0.5417 0.6499 0.1210 0.5000 Uiso R . . . . .
H1021 H 0.5876 0.5591 0.6630 0.1876 0.5000 Uiso R . . . . .
H1022 H 0.6415 0.5923 0.6211 0.1876 0.5000 Uiso R . . . . .
H1031 H 0.6126 0.4653 0.6240 0.1846 0.5000 Uiso R . . . . .
H1032 H 0.6501 0.5026 0.5797 0.1846 0.5000 Uiso R . . . . .
H1041 H 0.4379 0.5177 0.6095 0.2111 0.5000 Uiso R . . . . .
H1042 H 0.4753 0.5541 0.5647 0.2111 0.5000 Uiso R . . . . .
H1051 H 0.4597 0.4265 0.5665 0.2231 0.5000 Uiso R . . . . .
H1052 H 0.4815 0.4665 0.5203 0.2231 0.5000 Uiso R . . . . .
H1061 H 0.3005 0.4224 0.5005 0.1640 0.5000 Uiso R . . . . .
H1062 H 0.2658 0.4546 0.5478 0.1640 0.5000 Uiso R . . . . .
H1063 H 0.2876 0.4946 0.5017 0.1640 0.5000 Uiso R . . . . .
H1101 H 0.2141 0.3605 0.5218 0.2153 0.5000 Uiso R . . . . .
H1102 H 0.1799 0.2990 0.4912 0.2153 0.5000 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 0.0181 0.0091 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 0.3639 0.7018 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'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.2955 0.4335 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 0.0552 3.2960 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_
_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
P1 . Ru1 . P2 . 92.03(4) yes
P1 . Ru1 . O1 . 91.90(7) yes
P2 . Ru1 . O1 . 88.88(7) yes
P1 . Ru1 . O2 . 174.14(7) yes
P2 . Ru1 . O2 . 92.50(8) yes
O1 . Ru1 . O2 . 91.90(10) yes
P1 . Ru1 . O3 . 91.15(7) yes
P2 . Ru1 . O3 . 95.47(8) yes
O1 . Ru1 . O3 . 174.60(9) yes
O2 . Ru1 . O3 . 84.72(10) yes
P1 . Ru1 . O4 . 96.11(7) yes
P2 . Ru1 . O4 . 170.09(7) yes
O1 . Ru1 . O4 . 85.23(10) yes
O2 . Ru1 . O4 . 79.76(10) yes
O3 . Ru1 . O4 . 90.01(10) yes
P3 . Ru2 . P4 . 94.43(4) yes
P3 . Ru2 . O5 . 91.62(8) yes
P4 . Ru2 . O5 . 92.05(8) yes
P3 . Ru2 . O6 . 172.40(7) yes
P4 . Ru2 . O6 . 92.52(7) yes
O5 . Ru2 . O6 . 91.22(11) yes
P3 . Ru2 . O7 . 90.73(8) yes
P4 . Ru2 . O7 . 91.15(8) yes
O5 . Ru2 . O7 . 175.87(10) yes
O6 . Ru2 . O7 . 86.03(11) yes
P3 . Ru2 . O8 . 92.01(7) yes
P4 . Ru2 . O8 . 173.48(7) yes
O5 . Ru2 . O8 . 86.69(10) yes
O6 . Ru2 . O8 . 81.12(10) yes
O7 . Ru2 . O8 . 89.84(11) yes
Ru1 . P1 . C11 . 119.70(11) yes
Ru1 . P1 . C13 . 114.92(12) yes
C11 . P1 . C13 . 99.76(16) yes
Ru1 . P1 . C19 . 118.71(12) yes
C11 . P1 . C19 . 98.59(16) yes
C13 . P1 . C19 . 101.78(16) yes
Ru1 . P2 . C25 . 112.38(12) yes
Ru1 . P2 . C27 . 120.67(12) yes
C25 . P2 . C27 . 102.55(16) yes
Ru1 . P2 . C33 . 114.75(12) yes
C25 . P2 . C33 . 102.09(16) yes
C27 . P2 . C33 . 102.10(15) yes
Ru2 . P3 . C12 . 121.90(11) yes
Ru2 . P3 . C49 . 117.10(12) yes
C12 . P3 . C49 . 98.52(16) yes
Ru2 . P3 . C55 . 114.58(12) yes
C12 . P3 . C55 . 98.18(16) yes
C49 . P3 . C55 . 103.19(17) yes
Ru2 . P4 . C26 . 113.92(12) yes
Ru2 . P4 . C61 . 116.65(12) yes
C26 . P4 . C61 . 101.45(17) yes
Ru2 . P4 . C67 . 116.61(12) yes
C26 . P4 . C67 . 102.86(17) yes
C61 . P4 . C67 . 103.28(17) yes
Ru1 . O1 . C2 . 123.8(2) yes
Ru1 . O2 . C4 . 123.0(2) yes
Ru1 . O3 . C7 . 124.6(2) yes
Ru1 . O4 . C9 . 125.0(3) yes
Ru2 . O5 . C40 . 124.1(2) yes
Ru2 . O6 . C42 . 123.7(3) yes
Ru2 . O7 . C45 . 125.9(3) yes
Ru2 . O8 . C47 . 124.7(3) yes
C2 . C1 . H11 . 109.5 no
C2 . C1 . H12 . 109.5 no
H11 . C1 . H12 . 109.5 no
C2 . C1 . H13 . 109.5 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 109.5 no
C1 . C2 . O1 . 114.7(3) yes
C1 . C2 . C3 . 119.5(3) yes
O1 . C2 . C3 . 125.8(3) yes
C2 . C3 . C4 . 129.0(4) yes
C2 . C3 . H31 . 115.5 no
C4 . C3 . H31 . 115.5 no
C3 . C4 . O2 . 126.1(3) yes
C3 . C4 . C5 . 119.7(4) yes
O2 . C4 . C5 . 114.2(4) yes
C4 . C5 . H51 . 109.5 no
C4 . C5 . H52 . 109.5 no
H51 . C5 . H52 . 109.5 no
C4 . C5 . H53 . 109.5 no
H51 . C5 . H53 . 109.5 no
H52 . C5 . H53 . 109.5 no
C7 . C6 . H61 . 109.5 no
C7 . C6 . H62 . 109.5 no
H61 . C6 . H62 . 109.5 no
C7 . C6 . H63 . 109.5 no
H61 . C6 . H63 . 109.5 no
H62 . C6 . H63 . 109.5 no
C6 . C7 . O3 . 113.9(4) yes
C6 . C7 . C8 . 119.1(4) yes
O3 . C7 . C8 . 126.9(4) yes
C7 . C8 . C9 . 127.3(4) yes
C7 . C8 . H81 . 116.3 no
C9 . C8 . H81 . 116.3 no
C8 . C9 . O4 . 125.8(4) yes
C8 . C9 . C10 . 119.4(4) yes
O4 . C9 . C10 . 114.7(4) yes
C9 . C10 . H101 . 109.5 no
C9 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C9 . C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
H102 . C10 . H103 . 109.5 no
P1 . C11 . C12 . 178.2(3) yes
P3 . C12 . C11 . 177.6(3) yes
P1 . C13 . C14 . 118.1(3) yes
P1 . C13 . C18 . 121.8(3) yes
C14 . C13 . C18 . 119.8(4) yes
C13 . C14 . C15 . 120.1(4) yes
C13 . C14 . H141 . 120.0 no
C15 . C14 . H141 . 120.0 no
C14 . C15 . C16 . 120.5(5) yes
C14 . C15 . H151 . 119.7 no
C16 . C15 . H151 . 119.7 no
C15 . C16 . C17 . 119.8(4) yes
C15 . C16 . H161 . 120.1 no
C17 . C16 . H161 . 120.1 no
C16 . C17 . C18 . 120.6(5) yes
C16 . C17 . H171 . 119.7 no
C18 . C17 . H171 . 119.7 no
C17 . C18 . C13 . 119.2(4) yes
C17 . C18 . H181 . 120.4 no
C13 . C18 . H181 . 120.4 no
P1 . C19 . C20 . 120.3(3) yes
P1 . C19 . C24 . 120.4(3) yes
C20 . C19 . C24 . 119.2(3) yes
C19 . C20 . C21 . 119.7(4) yes
C19 . C20 . H201 . 120.2 no
C21 . C20 . H201 . 120.2 no
C20 . C21 . C22 . 120.4(4) yes
C20 . C21 . H211 . 119.8 no
C22 . C21 . H211 . 119.8 no
C21 . C22 . C23 . 120.1(4) yes
C21 . C22 . H221 . 119.9 no
C23 . C22 . H221 . 119.9 no
C22 . C23 . C24 . 119.9(4) yes
C22 . C23 . H231 . 120.1 no
C24 . C23 . H231 . 120.1 no
C19 . C24 . C23 . 120.6(4) yes
C19 . C24 . H241 . 119.7 no
C23 . C24 . H241 . 119.7 no
P2 . C25 . C26 . 170.3(3) yes
P4 . C26 . C25 . 170.1(3) yes
P2 . C27 . C28 . 117.9(3) yes
P2 . C27 . C32 . 123.3(3) yes
C28 . C27 . C32 . 118.8(3) yes
C27 . C28 . C29 . 120.4(4) yes
C27 . C28 . H281 . 119.8 no
C29 . C28 . H281 . 119.8 no
C28 . C29 . C30 . 119.9(4) yes
C28 . C29 . H291 . 120.0 no
C30 . C29 . H291 . 120.0 no
C29 . C30 . C31 . 120.0(4) yes
C29 . C30 . H301 . 120.0 no
C31 . C30 . H301 . 120.0 no
C30 . C31 . C32 . 120.5(4) yes
C30 . C31 . H311 . 119.7 no
C32 . C31 . H311 . 119.7 no
C27 . C32 . C31 . 120.3(4) yes
C27 . C32 . H321 . 119.8 no
C31 . C32 . H321 . 119.8 no
P2 . C33 . C34 . 117.6(3) yes
P2 . C33 . C38 . 122.8(3) yes
C34 . C33 . C38 . 119.6(3) yes
C33 . C34 . C35 . 120.7(4) yes
C33 . C34 . H341 . 119.7 no
C35 . C34 . H341 . 119.7 no
C34 . C35 . C36 . 120.1(4) yes
C34 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.9 no
C35 . C36 . C37 . 119.6(4) yes
C35 . C36 . H361 . 120.2 no
C37 . C36 . H361 . 120.2 no
C36 . C37 . C38 . 120.8(4) yes
C36 . C37 . H371 . 119.6 no
C38 . C37 . H371 . 119.6 no
C37 . C38 . C33 . 119.2(4) yes
C37 . C38 . H381 . 120.4 no
C33 . C38 . H381 . 120.4 no
C40 . C39 . H391 . 109.5 no
C40 . C39 . H392 . 109.5 no
H391 . C39 . H392 . 109.5 no
C40 . C39 . H393 . 109.5 no
H391 . C39 . H393 . 109.5 no
H392 . C39 . H393 . 109.5 no
C39 . C40 . O5 . 114.1(4) yes
C39 . C40 . C41 . 120.1(4) yes
O5 . C40 . C41 . 125.8(4) yes
C40 . C41 . C42 . 129.1(4) yes
C40 . C41 . H411 . 115.5 no
C42 . C41 . H411 . 115.5 no
C41 . C42 . O6 . 126.1(4) yes
C41 . C42 . C43 . 118.9(4) yes
O6 . C42 . C43 . 115.1(4) yes
C42 . C43 . H431 . 109.5 no
C42 . C43 . H432 . 109.5 no
H431 . C43 . H432 . 109.5 no
C42 . C43 . H433 . 109.5 no
H431 . C43 . H433 . 109.5 no
H432 . C43 . H433 . 109.5 no
C45 . C44 . H441 . 109.5 no
C45 . C44 . H442 . 109.5 no
H441 . C44 . H442 . 109.5 no
C45 . C44 . H443 . 109.5 no
H441 . C44 . H443 . 109.5 no
H442 . C44 . H443 . 109.5 no
C44 . C45 . O7 . 114.4(4) yes
C44 . C45 . C46 . 119.5(4) yes
O7 . C45 . C46 . 126.1(4) yes
C45 . C46 . C47 . 127.1(4) yes
C45 . C46 . H461 . 116.5 no
C47 . C46 . H461 . 116.5 no
C46 . C47 . O8 . 126.1(4) yes
C46 . C47 . C48 . 118.0(4) yes
O8 . C47 . C48 . 115.9(4) yes
C47 . C48 . H481 . 109.5 no
C47 . C48 . H482 . 109.5 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 109.5 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
P3 . C49 . C50 . 120.5(3) yes
P3 . C49 . C54 . 119.8(3) yes
C50 . C49 . C54 . 119.7(3) yes
C49 . C50 . C51 . 119.4(4) yes
C49 . C50 . H501 . 120.3 no
C51 . C50 . H501 . 120.3 no
C50 . C51 . C52 . 120.7(4) yes
C50 . C51 . H511 . 119.6 no
C52 . C51 . H511 . 119.6 no
C51 . C52 . C53 . 119.4(4) yes
C51 . C52 . H521 . 120.3 no
C53 . C52 . H521 . 120.3 no
C52 . C53 . C54 . 120.9(4) yes
C52 . C53 . H531 . 119.6 no
C54 . C53 . H531 . 119.6 no
C49 . C54 . C53 . 119.8(4) yes
C49 . C54 . H541 . 120.1 no
C53 . C54 . H541 . 120.1 no
P3 . C55 . C56 . 120.6(3) yes
P3 . C55 . C60 . 120.5(3) yes
C56 . C55 . C60 . 118.8(4) yes
C55 . C56 . C57 . 120.2(4) yes
C55 . C56 . H561 . 119.9 no
C57 . C56 . H561 . 119.9 no
C56 . C57 . C58 . 120.4(4) yes
C56 . C57 . H571 . 119.8 no
C58 . C57 . H571 . 119.8 no
C57 . C58 . C59 . 119.9(4) yes
C57 . C58 . H581 . 120.1 no
C59 . C58 . H581 . 120.0 no
C58 . C59 . C60 . 120.2(4) yes
C58 . C59 . H591 . 119.9 no
C60 . C59 . H591 . 119.9 no
C55 . C60 . C59 . 120.6(4) yes
C55 . C60 . H601 . 119.7 no
C59 . C60 . H601 . 119.7 no
P4 . C61 . C62 . 118.0(3) yes
P4 . C61 . C66 . 122.9(3) yes
C62 . C61 . C66 . 119.1(4) yes
C61 . C62 . C63 . 120.2(5) yes
C61 . C62 . H621 . 119.9 no
C63 . C62 . H621 . 119.9 no
C62 . C63 . C64 . 120.3(5) yes
C62 . C63 . H631 . 119.9 no
C64 . C63 . H631 . 119.9 no
C63 . C64 . C65 . 119.7(4) yes
C63 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 120.2 no
C64 . C65 . C66 . 120.6(5) yes
C64 . C65 . H651 . 119.7 no
C66 . C65 . H651 . 119.7 no
C65 . C66 . C61 . 120.2(4) yes
C65 . C66 . H661 . 119.9 no
C61 . C66 . H661 . 119.9 no
P4 . C67 . C68 . 118.3(3) yes
P4 . C67 . C72 . 122.8(3) yes
C68 . C67 . C72 . 118.6(3) yes
C67 . C68 . C69 . 119.9(4) yes
C67 . C68 . H681 . 120.1 no
C69 . C68 . H681 . 120.1 no
C68 . C69 . C70 . 121.2(4) yes
C68 . C69 . H691 . 119.4 no
C70 . C69 . H691 . 119.4 no
C69 . C70 . C71 . 118.8(4) yes
C69 . C70 . H701 . 120.6 no
C71 . C70 . H701 . 120.6 no
C70 . C71 . C72 . 121.9(4) yes
C70 . C71 . H711 . 119.1 no
C72 . C71 . H711 . 119.1 no
C67 . C72 . C71 . 119.6(4) yes
C67 . C72 . H721 . 120.2 no
C71 . C72 . H721 . 120.2 no
C102 . C101 . H1011 . 109.5 no
C102 . C101 . H1012 . 109.5 no
H1011 . C101 . H1012 . 109.5 no
C102 . C101 . H1013 . 109.4 no
H1011 . C101 . H1013 . 109.5 no
H1012 . C101 . H1013 . 109.5 no
C101 . C102 . C103 . 112.1(13) yes
C101 . C102 . H1021 . 108.7 no
C103 . C102 . H1021 . 108.8 no
C101 . C102 . H1022 . 108.8 no
C103 . C102 . H1022 . 108.8 no
H1021 . C102 . H1022 . 109.5 no
C102 . C103 . C104 . 105.5(12) yes
C102 . C103 . H1031 . 110.4 no
C104 . C103 . H1031 . 110.4 no
C102 . C103 . H1032 . 110.5 no
C104 . C103 . H1032 . 110.5 no
H1031 . C103 . H1032 . 109.5 no
C103 . C104 . C105 . 107.8(12) yes
C103 . C104 . H1041 . 110.0 no
C105 . C104 . H1041 . 109.8 no
C103 . C104 . H1042 . 109.9 no
C105 . C104 . H1042 . 109.9 no
H1041 . C104 . H1042 . 109.5 no
C104 . C105 . C106 . 121.4(14) yes
C104 . C105 . H1051 . 106.4 no
C106 . C105 . H1051 . 106.4 no
C104 . C105 . H1052 . 106.4 no
C106 . C105 . H1052 . 106.4 no
H1051 . C105 . H1052 . 109.5 no
C105 . C106 . H1061 . 109.5 no
C105 . C106 . H1062 . 109.5 no
H1061 . C106 . H1062 . 109.5 no
C105 . C106 . H1063 . 109.4 no
H1061 . C106 . H1063 . 109.5 no
H1062 . C106 . H1063 . 109.5 no
Cl2 . C110 . Cl1 . 113.8(9) yes
Cl2 . C110 . H1101 . 108.6 no
Cl1 . C110 . H1101 . 108.6 no
Cl2 . C110 . H1102 . 108.2 no
Cl1 . C110 . H1102 . 108.2 no
H1101 . C110 . H1102 . 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 . P1 . 2.2659(10) yes
Ru1 . P2 . 2.2543(10) yes
Ru1 . O1 . 2.053(2) yes
Ru1 . O2 . 2.088(2) yes
Ru1 . O3 . 2.068(2) yes
Ru1 . O4 . 2.092(2) yes
Ru2 . P3 . 2.2690(10) yes
Ru2 . P4 . 2.2605(10) yes
Ru2 . O5 . 2.066(3) yes
Ru2 . O6 . 2.088(2) yes
Ru2 . O7 . 2.056(3) yes
Ru2 . O8 . 2.096(2) yes
Cl1 . C110 . 1.625(14) yes
Cl2 . C110 . 1.740(15) yes
P1 . C11 . 1.782(4) yes
P1 . C13 . 1.838(4) yes
P1 . C19 . 1.843(4) yes
P2 . C25 . 1.776(4) yes
P2 . C27 . 1.826(4) yes
P2 . C33 . 1.834(3) yes
P3 . C12 . 1.788(4) yes
P3 . C49 . 1.840(4) yes
P3 . C55 . 1.843(4) yes
P4 . C26 . 1.781(4) yes
P4 . C61 . 1.842(4) yes
P4 . C67 . 1.828(4) yes
O1 . C2 . 1.274(4) yes
O2 . C4 . 1.274(5) yes
O3 . C7 . 1.270(5) yes
O4 . C9 . 1.264(5) yes
O5 . C40 . 1.276(5) yes
O6 . C42 . 1.265(5) yes
O7 . C45 . 1.260(5) yes
O8 . C47 . 1.261(5) yes
C1 . C2 . 1.499(5) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C1 . H13 . 1.000 no
C2 . C3 . 1.401(6) yes
C3 . C4 . 1.383(6) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.510(6) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C5 . H53 . 1.000 no
C6 . C7 . 1.513(6) yes
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C6 . H63 . 1.000 no
C7 . C8 . 1.389(6) yes
C8 . C9 . 1.397(6) yes
C8 . H81 . 1.000 no
C9 . C10 . 1.498(6) yes
C10 . H101 . 1.000 no
C10 . H102 . 1.000 no
C10 . H103 . 1.000 no
C11 . C12 . 1.199(5) yes
C13 . C14 . 1.394(6) yes
C13 . C18 . 1.383(6) yes
C14 . C15 . 1.373(6) yes
C14 . H141 . 1.000 no
C15 . C16 . 1.368(8) yes
C15 . H151 . 1.000 no
C16 . C17 . 1.381(8) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.389(6) yes
C17 . H171 . 1.000 no
C18 . H181 . 1.000 no
C19 . C20 . 1.394(5) yes
C19 . C24 . 1.386(6) yes
C20 . C21 . 1.384(6) yes
C20 . H201 . 1.000 no
C21 . C22 . 1.362(7) yes
C21 . H211 . 1.000 no
C22 . C23 . 1.394(7) yes
C22 . H221 . 1.000 no
C23 . C24 . 1.362(6) yes
C23 . H231 . 1.000 no
C24 . H241 . 1.000 no
C25 . C26 . 1.195(5) yes
C27 . C28 . 1.392(5) yes
C27 . C32 . 1.396(6) yes
C28 . C29 . 1.387(6) yes
C28 . H281 . 1.000 no
C29 . C30 . 1.385(7) yes
C29 . H291 . 1.000 no
C30 . C31 . 1.374(7) yes
C30 . H301 . 1.000 no
C31 . C32 . 1.380(6) yes
C31 . H311 . 1.000 no
C32 . H321 . 1.000 no
C33 . C34 . 1.390(5) yes
C33 . C38 . 1.385(5) yes
C34 . C35 . 1.368(6) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.391(7) yes
C35 . H351 . 1.000 no
C36 . C37 . 1.369(7) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.399(6) yes
C37 . H371 . 1.000 no
C38 . H381 . 1.000 no
C39 . C40 . 1.497(7) yes
C39 . H391 . 1.000 no
C39 . H392 . 1.000 no
C39 . H393 . 1.000 no
C40 . C41 . 1.389(6) yes
C41 . C42 . 1.387(7) yes
C41 . H411 . 1.000 no
C42 . C43 . 1.508(6) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C43 . H433 . 1.000 no
C44 . C45 . 1.509(7) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C44 . H443 . 1.000 no
C45 . C46 . 1.400(6) yes
C46 . C47 . 1.399(6) yes
C46 . H461 . 1.000 no
C47 . C48 . 1.502(6) yes
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . C50 . 1.386(5) yes
C49 . C54 . 1.395(5) yes
C50 . C51 . 1.399(6) yes
C50 . H501 . 1.000 no
C51 . C52 . 1.382(6) yes
C51 . H511 . 1.000 no
C52 . C53 . 1.372(7) yes
C52 . H521 . 1.000 no
C53 . C54 . 1.389(6) yes
C53 . H531 . 1.000 no
C54 . H541 . 1.000 no
C55 . C56 . 1.397(5) yes
C55 . C60 . 1.393(5) yes
C56 . C57 . 1.377(6) yes
C56 . H561 . 1.000 no
C57 . C58 . 1.371(7) yes
C57 . H571 . 1.000 no
C58 . C59 . 1.391(7) yes
C58 . H581 . 1.000 no
C59 . C60 . 1.366(6) yes
C59 . H591 . 1.000 no
C60 . H601 . 1.000 no
C61 . C62 . 1.401(6) yes
C61 . C66 . 1.374(6) yes
C62 . C63 . 1.381(7) yes
C62 . H621 . 1.000 no
C63 . C64 . 1.375(8) yes
C63 . H631 . 1.000 no
C64 . C65 . 1.376(8) yes
C64 . H641 . 1.000 no
C65 . C66 . 1.387(6) yes
C65 . H651 . 1.000 no
C66 . H661 . 1.000 no
C67 . C68 . 1.401(5) yes
C67 . C72 . 1.396(5) yes
C68 . C69 . 1.379(6) yes
C68 . H681 . 1.000 no
C69 . C70 . 1.383(7) yes
C69 . H691 . 1.000 no
C70 . C71 . 1.358(6) yes
C70 . H701 . 1.000 no
C71 . C72 . 1.387(6) yes
C71 . H711 . 1.000 no
C72 . H721 . 1.000 no
C101 . C102 . 1.512(16) yes
C101 . H1011 . 1.000 no
C101 . H1012 . 1.000 no
C101 . H1013 . 1.000 no
C102 . C103 . 1.513(16) yes
C102 . H1021 . 1.000 no
C102 . H1022 . 1.000 no
C103 . C104 . 1.495(17) yes
C103 . H1031 . 1.000 no
C103 . H1032 . 1.000 no
C104 . C105 . 1.545(17) yes
C104 . H1041 . 1.000 no
C104 . H1042 . 1.000 no
C105 . C106 . 1.552(16) yes
C105 . H1051 . 1.000 no
C105 . H1052 . 1.000 no
C106 . H1061 . 1.000 no
C106 . H1062 . 1.000 no
C106 . H1063 . 1.000 no
C110 . H1101 . 1.000 no
C110 . H1102 . 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 C106 3.22(2) . . no
Cl1 C64 3.421(8) . 2_566 no
Cl2 C106 3.16(2) . . no
Cl2 C105 3.52(2) . . no
Cl2 C44 3.534(8) . . no
Cl2 C46 3.596(9) . . no
C1 C10 3.501(6) . 2_667 no
C1 C52 3.574(7) . 3_556 no
C5 C6 3.589(7) . 2_567 no
C17 C63 3.552(7) . 3_546 no
C43 C43 3.49(1) . 2_566 no
C46 C110 3.31(2) . . no
C54 C65 3.557(7) . 3_546 no
C106 C110 2.99(3) . . 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 C13 C14 . . . . -80.7(3) no
Ru1 P1 C13 C18 . . . . 93.0(3) no
Ru1 P1 C19 C20 . . . . 5.1(4) no
Ru1 P1 C19 C24 . . . . -174.9(3) no
Ru1 P2 C27 C28 . . . . 43.1(3) no
Ru1 P2 C27 C32 . . . . -136.6(3) no
Ru1 P2 C33 C34 . . . . -55.2(3) no
Ru1 P2 C33 C38 . . . . 122.7(3) no
Ru1 O1 C2 C1 . . . . -173.2(2) no
Ru1 O1 C2 C3 . . . . 5.4(5) no
Ru1 O2 C4 C3 . . . . -0.2(5) no
Ru1 O2 C4 C5 . . . . 179.4(2) no
Ru1 O3 C7 C6 . . . . -174.0(3) no
Ru1 O3 C7 C8 . . . . 5.0(6) no
Ru1 O4 C9 C8 . . . . 3.6(6) no
Ru1 O4 C9 C10 . . . . -176.4(3) no
Ru2 P3 C49 C50 . . . . 0.2(4) no
Ru2 P3 C49 C54 . . . . -179.1(3) no
Ru2 P3 C55 C56 . . . . -89.1(3) no
Ru2 P3 C55 C60 . . . . 86.7(3) no
Ru2 P4 C61 C62 . . . . -53.5(3) no
Ru2 P4 C61 C66 . . . . 126.0(3) no
Ru2 P4 C67 C68 . . . . 58.7(3) no
Ru2 P4 C67 C72 . . . . -116.0(3) no
Ru2 O5 C40 C39 . . . . 178.9(3) no
Ru2 O5 C40 C41 . . . . -0.8(6) no
Ru2 O6 C42 C41 . . . . -2.5(5) no
Ru2 O6 C42 C43 . . . . 178.8(3) no
Ru2 O7 C45 C44 . . . . -175.3(3) no
Ru2 O7 C45 C46 . . . . 3.6(6) no
Ru2 O8 C47 C46 . . . . 3.6(6) no
Ru2 O8 C47 C48 . . . . -177.9(3) no
P1 Ru1 P2 C25 . . . . -66.5(1) no
P1 Ru1 P2 C27 . . . . 54.7(2) no
P1 Ru1 P2 C33 . . . . 177.5(1) no
P1 Ru1 O1 C2 . . . . 177.3(2) no
P1 Ru1 O3 C7 . . . . 91.1(3) no
P1 Ru1 O4 C9 . . . . -90.2(3) no
P1 C13 C14 C15 . . . . 174.5(4) no
P1 C13 C18 C17 . . . . -173.7(3) no
P1 C19 C20 C21 . . . . 178.1(3) no
P1 C19 C24 C23 . . . . 180.0(4) no
P2 Ru1 P1 C11 . . . . 22.0(1) no
P2 Ru1 P1 C13 . . . . -96.8(1) no
P2 Ru1 P1 C19 . . . . 142.5(1) no
P2 Ru1 O1 C2 . . . . 85.3(2) no
P2 Ru1 O2 C4 . . . . -84.3(2) no
P2 Ru1 O3 C7 . . . . -176.8(3) no
P2 C27 C28 C29 . . . . 179.2(3) no
P2 C27 C32 C31 . . . . -179.4(3) no
P2 C33 C34 C35 . . . . 176.9(3) no
P2 C33 C38 C37 . . . . -177.3(3) no
P3 Ru2 P4 C26 . . . . -57.4(1) no
P3 Ru2 P4 C61 . . . . -175.2(1) no
P3 Ru2 P4 C67 . . . . 62.2(1) no
P3 Ru2 O5 C40 . . . . -174.7(3) no
P3 Ru2 O7 C45 . . . . 88.7(3) no
P3 Ru2 O8 C47 . . . . -90.8(3) no
P3 C49 C50 C51 . . . . 179.9(3) no
P3 C49 C54 C53 . . . . -179.9(4) no
P3 C55 C56 C57 . . . . 176.8(4) no
P3 C55 C60 C59 . . . . -176.9(4) no
P4 Ru2 P3 C12 . . . . 18.3(2) no
P4 Ru2 P3 C49 . . . . 139.3(1) no
P4 Ru2 P3 C55 . . . . -99.7(1) no
P4 Ru2 O5 C40 . . . . 90.8(3) no
P4 Ru2 O6 C42 . . . . -88.8(3) no
P4 Ru2 O7 C45 . . . . -176.9(3) no
P4 C61 C62 C63 . . . . -179.9(3) no
P4 C61 C66 C65 . . . . -180.0(3) no
P4 C67 C68 C69 . . . . -174.1(3) no
P4 C67 C72 C71 . . . . 173.6(3) no
O1 Ru1 P1 C11 . . . . -67.0(2) no
O1 Ru1 P1 C13 . . . . 174.3(1) no
O1 Ru1 P1 C19 . . . . 53.6(1) no
O1 Ru1 P2 C25 . . . . 25.4(1) no
O1 Ru1 P2 C27 . . . . 146.5(2) no
O1 Ru1 P2 C33 . . . . -90.7(2) no
O1 Ru1 O2 C4 . . . . 4.7(2) no
O1 Ru1 O4 C9 . . . . 178.4(3) no
O1 C2 C3 C4 . . . . 1.6(6) no
O2 Ru1 P2 C25 . . . . 117.2(1) no
O2 Ru1 P2 C27 . . . . -121.6(2) no
O2 Ru1 P2 C33 . . . . 1.2(2) no
O2 Ru1 O1 C2 . . . . -7.1(2) no
O2 Ru1 O3 C7 . . . . -84.7(3) no
O2 Ru1 O4 C9 . . . . 85.6(3) no
O2 C4 C3 C2 . . . . -4.6(7) no
O3 Ru1 P1 C11 . . . . 117.5(2) no
O3 Ru1 P1 C13 . . . . -1.3(1) no
O3 Ru1 P1 C19 . . . . -122.0(1) no
O3 Ru1 P2 C25 . . . . -157.8(1) no
O3 Ru1 P2 C27 . . . . -36.7(2) no
O3 Ru1 P2 C33 . . . . 86.1(2) no
O3 Ru1 O2 C4 . . . . -179.5(2) no
O3 Ru1 O4 C9 . . . . 1.0(3) no
O3 C7 C8 C9 . . . . 0.9(8) no
O4 Ru1 P1 C11 . . . . -152.4(2) no
O4 Ru1 P1 C13 . . . . 88.9(1) no
O4 Ru1 P1 C19 . . . . -31.8(2) no
O4 Ru1 O1 C2 . . . . -86.7(2) no
O4 Ru1 O2 C4 . . . . 89.5(2) no
O4 Ru1 O3 C7 . . . . -5.0(3) no
O4 C9 C8 C7 . . . . -5.7(7) no
O5 Ru2 P3 C12 . . . . -73.9(2) no
O5 Ru2 P3 C49 . . . . 47.1(2) no
O5 Ru2 P3 C55 . . . . 168.2(1) no
O5 Ru2 P4 C26 . . . . 34.4(1) no
O5 Ru2 P4 C61 . . . . -83.4(2) no
O5 Ru2 P4 C67 . . . . 154.0(2) no
O5 Ru2 O6 C42 . . . . 3.3(3) no
O5 Ru2 O8 C47 . . . . 177.6(3) no
O5 C40 C41 C42 . . . . 3.2(7) no
O6 Ru2 P4 C26 . . . . 125.7(1) no
O6 Ru2 P4 C61 . . . . 7.9(2) no
O6 Ru2 P4 C67 . . . . -114.7(2) no
O6 Ru2 O5 C40 . . . . -1.7(3) no
O6 Ru2 O7 C45 . . . . -84.4(3) no
O6 Ru2 O8 C47 . . . . 85.9(3) no
O6 C42 C41 C40 . . . . -1.2(7) no
O7 Ru2 P3 C12 . . . . 109.5(2) no
O7 Ru2 P3 C49 . . . . -129.5(2) no
O7 Ru2 P3 C55 . . . . -8.5(1) no
O7 Ru2 P4 C26 . . . . -148.2(1) no
O7 Ru2 P4 C61 . . . . 94.0(2) no
O7 Ru2 P4 C67 . . . . -28.6(2) no
O7 Ru2 O6 C42 . . . . -179.7(3) no
O7 Ru2 O8 C47 . . . . -0.1(3) no
O7 C45 C46 C47 . . . . 0.5(8) no
O8 Ru2 P3 C12 . . . . -160.6(2) no
O8 Ru2 P3 C49 . . . . -39.6(2) no
O8 Ru2 P3 C55 . . . . 81.4(1) no
O8 Ru2 O5 C40 . . . . -82.8(3) no
O8 Ru2 O6 C42 . . . . 89.8(3) no
O8 Ru2 O7 C45 . . . . -3.3(3) no
O8 C47 C46 C45 . . . . -4.6(7) no
C1 C2 C3 C4 . . . . -179.8(4) no
C2 C3 C4 C5 . . . . 175.8(4) no
C6 C7 C8 C9 . . . . 179.8(4) no
C7 C8 C9 C10 . . . . 174.3(4) no
C11 P1 C13 C14 . . . . 149.9(3) no
C11 P1 C13 C18 . . . . -36.4(4) no
C11 P1 C19 C20 . . . . 136.0(3) no
C11 P1 C19 C24 . . . . -44.0(4) no
C12 P3 C49 C50 . . . . 132.8(3) no
C12 P3 C49 C54 . . . . -46.5(4) no
C12 P3 C55 C56 . . . . 140.1(3) no
C12 P3 C55 C60 . . . . -44.1(4) no
C13 P1 C19 C20 . . . . -122.1(3) no
C13 P1 C19 C24 . . . . 57.9(4) no
C13 C14 C15 C16 . . . . -1.2(8) no
C13 C18 C17 C16 . . . . 0.0(7) no
C14 C13 P1 C19 . . . . 48.9(4) no
C14 C13 C18 C17 . . . . -0.0(6) no
C14 C15 C16 C17 . . . . 1.3(9) no
C15 C14 C13 C18 . . . . 0.6(7) no
C15 C16 C17 C18 . . . . -0.6(8) no
C18 C13 P1 C19 . . . . -137.3(3) no
C19 C20 C21 C22 . . . . 1.5(7) no
C19 C24 C23 C22 . . . . 2.3(8) no
C20 C19 C24 C23 . . . . -0.1(7) no
C20 C21 C22 C23 . . . . 0.7(7) no
C21 C20 C19 C24 . . . . -1.8(6) no
C21 C22 C23 C24 . . . . -2.6(8) no
C25 P2 C27 C28 . . . . 169.0(3) no
C25 P2 C27 C32 . . . . -10.8(3) no
C25 P2 C33 C34 . . . . -177.1(3) no
C25 P2 C33 C38 . . . . 0.9(3) no
C26 P4 C61 C62 . . . . -177.9(3) no
C26 P4 C61 C66 . . . . 1.6(4) no
C26 P4 C67 C68 . . . . -175.9(3) no
C26 P4 C67 C72 . . . . 9.4(3) no
C27 P2 C33 C34 . . . . 77.1(3) no
C27 P2 C33 C38 . . . . -104.9(3) no
C27 C28 C29 C30 . . . . 0.6(6) no
C27 C32 C31 C30 . . . . -0.3(6) no
C28 C27 P2 C33 . . . . -85.6(3) no
C28 C27 C32 C31 . . . . 0.9(6) no
C28 C29 C30 C31 . . . . 0.0(6) no
C29 C28 C27 C32 . . . . -1.1(5) no
C29 C30 C31 C32 . . . . -0.2(7) no
C32 C27 P2 C33 . . . . 94.7(3) no
C33 C34 C35 C36 . . . . 1.1(6) no
C33 C38 C37 C36 . . . . -0.1(6) no
C34 C33 C38 C37 . . . . 0.6(5) no
C34 C35 C36 C37 . . . . -0.5(6) no
C35 C34 C33 C38 . . . . -1.1(5) no
C35 C36 C37 C38 . . . . 0.0(7) no
C39 C40 C41 C42 . . . . -176.5(5) no
C40 C41 C42 C43 . . . . 177.4(4) no
C44 C45 C46 C47 . . . . 179.4(4) no
C45 C46 C47 C48 . . . . 176.9(4) no
C49 P3 C55 C56 . . . . 39.3(4) no
C49 P3 C55 C60 . . . . -144.9(3) no
C49 C50 C51 C52 . . . . 0.5(7) no
C49 C54 C53 C52 . . . . -0.5(7) no
C50 C49 P3 C55 . . . . -126.7(3) no
C50 C49 C54 C53 . . . . 0.8(6) no
C50 C51 C52 C53 . . . . -0.2(7) no
C51 C50 C49 C54 . . . . -0.8(6) no
C51 C52 C53 C54 . . . . 0.2(8) no
C54 C49 P3 C55 . . . . 54.1(4) no
C55 C56 C57 C58 . . . . -0.1(7) no
C55 C60 C59 C58 . . . . 0.2(7) no
C56 C55 C60 C59 . . . . -1.0(6) no
C56 C57 C58 C59 . . . . -0.7(8) no
C57 C56 C55 C60 . . . . 1.0(6) no
C57 C58 C59 C60 . . . . 0.6(8) no
C61 P4 C67 C68 . . . . -70.6(3) no
C61 P4 C67 C72 . . . . 114.7(3) no
C61 C62 C63 C64 . . . . -0.4(7) no
C61 C66 C65 C64 . . . . 0.2(7) no
C62 C61 P4 C67 . . . . 75.8(3) no
C62 C61 C66 C65 . . . . -0.5(6) no
C62 C63 C64 C65 . . . . 0.1(8) no
C63 C62 C61 C66 . . . . 0.6(6) no
C63 C64 C65 C66 . . . . 0.0(8) no
C66 C61 P4 C67 . . . . -104.7(3) no
C67 C68 C69 C70 . . . . 0.6(7) no
C67 C72 C71 C70 . . . . -0.0(6) no
C68 C67 C72 C71 . . . . -1.1(6) no
C68 C69 C70 C71 . . . . -1.7(7) no
C69 C68 C67 C72 . . . . 0.8(6) no
C69 C70 C71 C72 . . . . 1.4(7) no
C101 C102 C103 C104 . . . . 172(2) no
C102 C103 C104 C105 . . . . -179(2) no
C103 C104 C105 C106 . . . . 173(2) no
