#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005324.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_7005324
loop_
_publ_author_name
'Adams, Christopher J.'
'Charmant, Jonathan P. H.'
'Connelly, Neil G.'
'Gill, Martin'
'Kantacha, Anob'
'Onganusorn, Sriwipha'
'Orpen, A. Guy'
_publ_section_title
;
 Homobinuclear cyanide-bridged linkage isomers containing the
 redox-active unit [(micro-XY)Ru(CO)2L(o-O2C6Cl4)] (XY=CN or NC).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2283
_journal_page_last               2294
_journal_paper_doi               10.1039/b700648a
_journal_year                    2007
_chemical_formula_moiety         'C54 H32 Cl10 N O8 P2 Ru2'
_chemical_formula_sum            'C54 H32 Cl10 N O8 P2 Ru2'
_chemical_formula_weight         1441.39
_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                 110.1030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9280(9)
_cell_length_b                   25.8112(16)
_cell_length_c                   16.5709(10)
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.6
_cell_measurement_theta_min      2.2
_cell_volume                     5995.9(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_sigmaI/netI    0.1938
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39116
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.054
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2860
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.749
_refine_diff_density_min         -0.722
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1518
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0514P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                6319
_reflns_number_total             13750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b700648a.txt
_cod_data_source_block           8.CH2Cl2
_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               7005324
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
C13' C -0.0502(4) 0.2511(2) 0.4689(4) 0.0263(15) Uani 1 1 d . . .
C14' C 0.0064(5) 0.2194(2) 0.4378(4) 0.0328(17) Uani 1 1 d . . .
H14A H 0.0229 0.2305 0.3901 0.039 Uiso 1 1 calc R . .
C15' C 0.0388(5) 0.1718(3) 0.4755(5) 0.050(2) Uani 1 1 d . . .
H15A H 0.0778 0.1510 0.4537 0.060 Uiso 1 1 calc R . .
C16' C 0.0155(6) 0.1546(3) 0.5439(5) 0.058(2) Uani 1 1 d . . .
H16A H 0.0368 0.1217 0.5688 0.070 Uiso 1 1 calc R . .
C17' C -0.0393(5) 0.1855(3) 0.5761(5) 0.050(2) Uani 1 1 d . . .
H17A H -0.0547 0.1739 0.6241 0.060 Uiso 1 1 calc R . .
C18' C -0.0735(4) 0.2345(3) 0.5393(4) 0.0338(17) Uani 1 1 d . . .
H18A H -0.1114 0.2554 0.5622 0.041 Uiso 1 1 calc R . .
C7' C -0.1813(4) 0.3332(2) 0.4636(4) 0.0205(14) Uani 1 1 d . . .
C8' C -0.1634(4) 0.3668(2) 0.5330(4) 0.0282(16) Uani 1 1 d . . .
H8'A H -0.1010 0.3802 0.5598 0.034 Uiso 1 1 calc R . .
C9' C -0.2354(4) 0.3808(3) 0.5635(4) 0.0269(16) Uani 1 1 d . . .
H9'A H -0.2226 0.4042 0.6104 0.032 Uiso 1 1 calc R . .
C10' C -0.3269(5) 0.3605(2) 0.5249(4) 0.0283(16) Uani 1 1 d . . .
H10A H -0.3772 0.3701 0.5447 0.034 Uiso 1 1 calc R . .
C11' C -0.3429(4) 0.3264(3) 0.4584(4) 0.0296(16) Uani 1 1 d . . .
H11A H -0.4046 0.3118 0.4330 0.036 Uiso 1 1 calc R . .
C12' C -0.2722(4) 0.3128(2) 0.4273(4) 0.0283(16) Uani 1 1 d . . .
H12A H -0.2856 0.2893 0.3806 0.034 Uiso 1 1 calc R . .
C1' C -0.1498(4) 0.3049(3) 0.3088(4) 0.0271(16) Uani 1 1 d . . .
C2' C -0.1713(5) 0.2567(3) 0.2689(4) 0.0338(17) Uani 1 1 d . . .
H2'A H -0.1483 0.2261 0.3014 0.041 Uiso 1 1 calc R . .
C3' C -0.2251(5) 0.2528(3) 0.1834(5) 0.044(2) Uani 1 1 d . . .
H3'A H -0.2390 0.2195 0.1578 0.052 Uiso 1 1 calc R . .
C4' C -0.2588(5) 0.2956(3) 0.1345(5) 0.047(2) Uani 1 1 d . . .
H4'A H -0.2951 0.2922 0.0751 0.057 Uiso 1 1 calc R . .
C5' C -0.2398(5) 0.3443(3) 0.1724(5) 0.0411(19) Uani 1 1 d . . .
H5'A H -0.2646 0.3744 0.1393 0.049 Uiso 1 1 calc R . .
C6' C -0.1845(4) 0.3488(3) 0.2585(4) 0.0339(17) Uani 1 1 d . . .
H6'A H -0.1699 0.3823 0.2836 0.041 Uiso 1 1 calc R . .
C24' C 0.1598(4) 0.2954(2) 0.5643(4) 0.0227(15) Uani 1 1 d . . .
C23' C 0.2155(4) 0.2513(3) 0.5967(4) 0.0295(16) Uani 1 1 d . . .
C22' C 0.2186(5) 0.2288(3) 0.6719(4) 0.0336(17) Uani 1 1 d . . .
C21' C 0.1708(5) 0.2528(3) 0.7242(4) 0.0294(16) Uani 1 1 d . . .
C20' C 0.1202(4) 0.2974(3) 0.6963(4) 0.0278(16) Uani 1 1 d . . .
C19' C 0.1113(4) 0.3200(2) 0.6167(4) 0.0235(15) Uani 1 1 d . . .
C24 C 0.4129(4) 0.3638(2) 0.6653(4) 0.0242(15) Uani 1 1 d . . .
C23 C 0.4512(4) 0.3131(3) 0.6714(4) 0.0270(16) Uani 1 1 d . . .
C22 C 0.4531(4) 0.2806(3) 0.7388(4) 0.0306(16) Uani 1 1 d . . .
C21 C 0.4125(5) 0.2971(3) 0.7984(4) 0.0329(17) Uani 1 1 d . . .
C20 C 0.3704(4) 0.3449(3) 0.7918(4) 0.0281(16) Uani 1 1 d . . .
C19 C 0.3711(4) 0.3793(3) 0.7270(4) 0.0263(15) Uani 1 1 d . . .
C13 C 0.4982(4) 0.5329(3) 0.8155(4) 0.0287(16) Uani 1 1 d . . .
C14 C 0.4339(4) 0.5167(3) 0.8553(4) 0.0338(17) Uani 1 1 d . . .
H14B H 0.3970 0.4863 0.8359 0.041 Uiso 1 1 calc R . .
C15 C 0.4240(5) 0.5451(3) 0.9228(4) 0.0358(18) Uani 1 1 d . . .
H15B H 0.3817 0.5334 0.9506 0.043 Uiso 1 1 calc R . .
C16 C 0.4747(5) 0.5901(3) 0.9498(4) 0.0370(18) Uani 1 1 d . . .
H16B H 0.4677 0.6093 0.9962 0.044 Uiso 1 1 calc R . .
C17 C 0.5348(6) 0.6068(3) 0.9101(5) 0.051(2) Uani 1 1 d . . .
H17B H 0.5680 0.6385 0.9278 0.061 Uiso 1 1 calc R . .
C18 C 0.5490(5) 0.5789(3) 0.8446(4) 0.043(2) Uani 1 1 d . . .
H18B H 0.5933 0.5908 0.8192 0.051 Uiso 1 1 calc R . .
C7 C 0.5869(5) 0.5359(3) 0.6871(4) 0.0295(16) Uani 1 1 d . . .
C8 C 0.5462(4) 0.5786(3) 0.6346(4) 0.0292(16) Uani 1 1 d . . .
H8A H 0.4808 0.5864 0.6234 0.035 Uiso 1 1 calc R . .
C9 C 0.5972(5) 0.6091(3) 0.5993(4) 0.0365(18) Uani 1 1 d . . .
H9A H 0.5673 0.6369 0.5622 0.044 Uiso 1 1 calc R . .
C10 C 0.6947(6) 0.5989(3) 0.6183(5) 0.045(2) Uani 1 1 d . . .
H10B H 0.7307 0.6197 0.5932 0.053 Uiso 1 1 calc R . .
C11 C 0.7379(5) 0.5599(3) 0.6717(5) 0.0354(18) Uani 1 1 d . . .
H11B H 0.8043 0.5542 0.6850 0.042 Uiso 1 1 calc R . .
C12 C 0.6861(5) 0.5279(3) 0.7078(5) 0.0400(19) Uani 1 1 d . . .
H12B H 0.7174 0.5008 0.7459 0.048 Uiso 1 1 calc R . .
C1 C 0.5878(4) 0.4401(2) 0.7794(4) 0.0284(16) Uani 1 1 d . . .
C2 C 0.6240(5) 0.4079(3) 0.7307(5) 0.043(2) Uani 1 1 d . . .
H2A H 0.6102 0.4150 0.6714 0.051 Uiso 1 1 calc R . .
C3 C 0.6804(6) 0.3651(3) 0.7678(6) 0.056(2) Uani 1 1 d . . .
H3A H 0.7054 0.3436 0.7341 0.068 Uiso 1 1 calc R . .
C4 C 0.6998(6) 0.3543(4) 0.8537(6) 0.073(3) Uani 1 1 d . . .
H4A H 0.7378 0.3251 0.8789 0.088 Uiso 1 1 calc R . .
C5 C 0.6655(8) 0.3848(4) 0.9018(6) 0.105(4) Uani 1 1 d . . .
H5A H 0.6799 0.3772 0.9610 0.126 Uiso 1 1 calc R . .
C6 C 0.6072(6) 0.4288(4) 0.8643(5) 0.070(3) Uani 1 1 d . . .
H6A H 0.5823 0.4500 0.8984 0.085 Uiso 1 1 calc R . .
C25' C 0.1636(5) 0.4214(2) 0.5093(4) 0.023(2) Uani 0.65(7) 1 d P A 1
N1 N 0.1636(5) 0.4214(2) 0.5093(4) 0.023(2) Uani 0.35(7) 1 d P A 2
C27' C -0.0389(4) 0.4318(3) 0.4458(4) 0.0262(16) Uani 1 1 d . A .
C26' C 0.0372(4) 0.3823(2) 0.3436(4) 0.0253(15) Uani 1 1 d . A .
C27 C 0.3153(4) 0.5322(3) 0.6457(4) 0.0261(15) Uani 1 1 d . A .
C26 C 0.3882(4) 0.5004(2) 0.5318(4) 0.0230(15) Uani 1 1 d . A .
O4' O -0.0863(3) 0.46670(18) 0.4406(3) 0.0405(13) Uani 1 1 d . . .
O3' O 0.0342(3) 0.38730(17) 0.2748(3) 0.0347(12) Uani 1 1 d . . .
O4 O 0.2873(3) 0.57070(19) 0.6586(3) 0.0384(12) Uani 1 1 d . . .
O3 O 0.4002(3) 0.52058(17) 0.4748(3) 0.0322(11) Uani 1 1 d . . .
N1' N 0.2334(5) 0.4410(2) 0.5453(4) 0.024(2) Uani 0.65(7) 1 d P A 1
C25 C 0.2334(5) 0.4410(2) 0.5453(4) 0.024(2) Uani 0.35(7) 1 d P A 2
O2' O 0.1420(3) 0.31361(16) 0.4875(2) 0.0240(10) Uani 1 1 d . A .
O1' O 0.0582(3) 0.35988(16) 0.5856(3) 0.0243(10) Uani 1 1 d . A .
O2 O 0.4180(3) 0.39724(16) 0.6075(3) 0.0251(10) Uani 1 1 d . A .
O1 O 0.3384(3) 0.42777(16) 0.7216(3) 0.0264(10) Uani 1 1 d . A .
Cl4' Cl 0.27198(12) 0.22351(7) 0.53159(11) 0.0396(5) Uani 1 1 d . . .
Cl3' Cl 0.27655(14) 0.17142(8) 0.70517(12) 0.0505(5) Uani 1 1 d . . .
Cl2' Cl 0.17395(13) 0.22435(7) 0.81842(11) 0.0410(5) Uani 1 1 d . . .
Cl1' Cl 0.05433(12) 0.32553(7) 0.75288(11) 0.0374(4) Uani 1 1 d . . .
Cl4 Cl 0.50150(12) 0.29458(7) 0.59613(11) 0.0369(4) Uani 1 1 d . . .
Cl3 Cl 0.51013(14) 0.22123(7) 0.74866(13) 0.0488(5) Uani 1 1 d . . .
Cl2 Cl 0.42162(14) 0.25817(8) 0.88672(12) 0.0492(5) Uani 1 1 d . . .
Cl1 Cl 0.31794(12) 0.36608(7) 0.86430(11) 0.0374(4) Uani 1 1 d . . .
P1' P -0.08665(11) 0.31464(6) 0.42277(11) 0.0232(4) Uani 1 1 d . A .
P1 P 0.51364(12) 0.49509(7) 0.72833(11) 0.0252(4) Uani 1 1 d . A .
Ru1' Ru 0.04375(3) 0.37439(2) 0.45880(3) 0.02063(13) Uani 1 1 d . . .
Ru1 Ru 0.36505(4) 0.46919(2) 0.62504(3) 0.02159(14) Uani 1 1 d . . .
Cl98 Cl 0.17133(18) 0.51069(10) 0.78555(18) 0.0862(8) Uani 1 1 d . . .
Cl99 Cl -0.01307(19) 0.46874(10) 0.6835(2) 0.0964(9) Uani 1 1 d . . .
C100 C 0.1133(6) 0.4571(3) 0.7277(6) 0.074(3) Uani 1 1 d . . .
H10E H 0.1259 0.4265 0.7659 0.088 Uiso 1 1 calc R . .
H10F H 0.1382 0.4499 0.6807 0.088 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18' C13' C14' 118.9(6) . . ?
C18' C13' P1' 120.5(5) . . ?
C14' C13' P1' 120.5(5) . . ?
C15' C14' C13' 120.9(7) . . ?
C16' C15' C14' 120.9(7) . . ?
C15' C16' C17' 119.0(8) . . ?
C16' C17' C18' 121.7(7) . . ?
C13' C18' C17' 118.5(7) . . ?
C12' C7' C8' 118.4(5) . . ?
C12' C7' P1' 120.5(5) . . ?
C8' C7' P1' 121.1(4) . . ?
C9' C8' C7' 120.9(6) . . ?
C8' C9' C10' 119.6(6) . . ?
C11' C10' C9' 119.0(6) . . ?
C10' C11' C12' 121.7(6) . . ?
C11' C12' C7' 120.4(6) . . ?
C2' C1' C6' 117.7(6) . . ?
C2' C1' P1' 124.8(5) . . ?
C6' C1' P1' 117.4(5) . . ?
C3' C2' C1' 120.9(7) . . ?
C4' C3' C2' 121.4(7) . . ?
C3' C4' C5' 119.3(7) . . ?
C6' C5' C4' 119.9(7) . . ?
C5' C6' C1' 120.8(7) . . ?
O2' C24' C23' 124.4(6) . . ?
O2' C24' C19' 116.9(5) . . ?
C23' C24' C19' 118.4(6) . . ?
C22' C23' C24' 121.8(6) . . ?
C22' C23' Cl4' 121.5(5) . . ?
C24' C23' Cl4' 116.5(5) . . ?
C23' C22' C21' 119.9(6) . . ?
C23' C22' Cl3' 121.3(5) . . ?
C21' C22' Cl3' 118.7(5) . . ?
C20' C21' C22' 119.4(6) . . ?
C20' C21' Cl2' 120.6(5) . . ?
C22' C21' Cl2' 120.0(5) . . ?
C21' C20' C19' 122.0(6) . . ?
C21' C20' Cl1' 121.3(5) . . ?
C19' C20' Cl1' 116.4(5) . . ?
O1' C19' C20' 123.4(6) . . ?
O1' C19' C24' 118.2(5) . . ?
C20' C19' C24' 118.3(6) . . ?
O2 C24 C23 122.5(6) . . ?
O2 C24 C19 119.1(6) . . ?
C23 C24 C19 118.3(6) . . ?
C22 C23 C24 120.8(6) . . ?
C22 C23 Cl4 121.2(5) . . ?
C24 C23 Cl4 118.0(5) . . ?
C21 C22 C23 119.4(6) . . ?
C21 C22 Cl3 121.7(5) . . ?
C23 C22 Cl3 118.9(5) . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 Cl2 119.1(5) . . ?
C22 C21 Cl2 119.4(5) . . ?
C21 C20 C19 120.6(6) . . ?
C21 C20 Cl1 122.2(5) . . ?
C19 C20 Cl1 117.2(5) . . ?
O1 C19 C20 123.3(6) . . ?
O1 C19 C24 117.1(6) . . ?
C20 C19 C24 119.5(6) . . ?
C18 C13 C14 117.8(6) . . ?
C18 C13 P1 121.7(5) . . ?
C14 C13 P1 120.4(5) . . ?
C15 C14 C13 120.1(6) . . ?
C16 C15 C14 120.6(7) . . ?
C17 C16 C15 119.6(7) . . ?
C16 C17 C18 121.6(7) . . ?
C17 C18 C13 120.2(7) . . ?
C8 C7 C12 117.3(6) . . ?
C8 C7 P1 120.0(5) . . ?
C12 C7 P1 122.7(5) . . ?
C9 C8 C7 122.2(6) . . ?
C8 C9 C10 119.1(7) . . ?
C11 C10 C9 120.8(6) . . ?
C10 C11 C12 120.8(6) . . ?
C11 C12 C7 119.7(7) . . ?
C6 C1 C2 118.8(7) . . ?
C6 C1 P1 121.6(5) . . ?
C2 C1 P1 119.5(5) . . ?
C1 C2 C3 120.8(7) . . ?
C4 C3 C2 119.7(7) . . ?
C5 C4 C3 120.5(8) . . ?
C4 C5 C6 120.4(8) . . ?
C1 C6 C5 119.7(7) . . ?
N1' C25' Ru1' 169.6(5) . . ?
O4' C27' Ru1' 177.7(6) . . ?
O3' C26' Ru1' 179.3(6) . . ?
O4 C27 Ru1 178.4(6) . . ?
O3 C26 Ru1 177.9(6) . . ?
C25' N1' Ru1 172.0(5) . . ?
C24' O2' Ru1' 112.8(4) . . ?
C19' O1' Ru1' 112.6(4) . . ?
C24 O2 Ru1 111.5(4) . . ?
C19 O1 Ru1 111.9(4) . . ?
C13' P1' C1' 106.6(3) . . ?
C13' P1' C7' 103.8(3) . . ?
C1' P1' C7' 103.3(3) . . ?
C13' P1' Ru1' 112.2(2) . . ?
C1' P1' Ru1' 115.9(2) . . ?
C7' P1' Ru1' 113.9(2) . . ?
C7 P1 C1 106.2(3) . . ?
C7 P1 C13 104.1(3) . . ?
C1 P1 C13 105.8(3) . . ?
C7 P1 Ru1 115.2(2) . . ?
C1 P1 Ru1 112.4(2) . . ?
C13 P1 Ru1 112.3(2) . . ?
C26' Ru1' C27' 89.7(3) . . ?
C26' Ru1' O1' 174.9(2) . . ?
C27' Ru1' O1' 95.4(2) . . ?
C26' Ru1' C25' 94.7(2) . . ?
C27' Ru1' C25' 91.5(2) . . ?
O1' Ru1' C25' 85.53(19) . . ?
C26' Ru1' O2' 95.7(2) . . ?
C27' Ru1' O2' 173.6(2) . . ?
O1' Ru1' O2' 79.24(15) . . ?
C25' Ru1' O2' 84.65(19) . . ?
C26' Ru1' P1' 93.59(19) . . ?
C27' Ru1' P1' 91.93(19) . . ?
O1' Ru1' P1' 85.91(12) . . ?
C25' Ru1' P1' 171.05(16) . . ?
O2' Ru1' P1' 91.16(12) . . ?
C27 Ru1 C26 88.5(3) . . ?
C27 Ru1 O1 96.5(2) . . ?
C26 Ru1 O1 174.3(2) . . ?
C27 Ru1 O2 176.8(2) . . ?
C26 Ru1 O2 94.7(2) . . ?
O1 Ru1 O2 80.24(16) . . ?
C27 Ru1 N1' 94.2(2) . . ?
C26 Ru1 N1' 91.6(2) . . ?
O1 Ru1 N1' 85.38(18) . . ?
O2 Ru1 N1' 85.42(18) . . ?
C27 Ru1 P1 87.41(19) . . ?
C26 Ru1 P1 94.67(18) . . ?
O1 Ru1 P1 88.21(12) . . ?
O2 Ru1 P1 92.65(12) . . ?
N1' Ru1 P1 173.53(15) . . ?
Cl98 C100 Cl99 110.3(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
C13' C18' 1.395(8) . ?
C13' C14' 1.397(8) . ?
C13' P1' 1.812(6) . ?
C14' C15' 1.387(9) . ?
C15' C16' 1.370(10) . ?
C16' C17' 1.375(10) . ?
C17' C18' 1.419(9) . ?
C7' C12' 1.385(8) . ?
C7' C8' 1.391(8) . ?
C7' P1' 1.828(6) . ?
C8' C9' 1.383(8) . ?
C9' C10' 1.397(8) . ?
C10' C11' 1.365(8) . ?
C11' C12' 1.369(8) . ?
C1' C2' 1.392(8) . ?
C1' C6' 1.398(9) . ?
C1' P1' 1.816(6) . ?
C2' C3' 1.371(9) . ?
C3' C4' 1.360(10) . ?
C4' C5' 1.389(10) . ?
C5' C6' 1.387(9) . ?
C24' O2' 1.296(7) . ?
C24' C23' 1.404(8) . ?
C24' C19' 1.455(8) . ?
C23' C22' 1.361(8) . ?
C23' Cl4' 1.736(6) . ?
C22' C21' 1.439(9) . ?
C22' Cl3' 1.707(7) . ?
C21' C20' 1.366(9) . ?
C21' Cl2' 1.712(6) . ?
C20' C19' 1.406(8) . ?
C20' Cl1' 1.734(6) . ?
C19' O1' 1.293(7) . ?
C24 O2 1.311(7) . ?
C24 C23 1.416(8) . ?
C24 C19 1.428(8) . ?
C23 C22 1.391(8) . ?
C23 Cl4 1.729(6) . ?
C22 C21 1.392(9) . ?
C22 Cl3 1.732(7) . ?
C21 C20 1.372(9) . ?
C21 Cl2 1.742(6) . ?
C20 C19 1.397(8) . ?
C20 Cl1 1.732(6) . ?
C19 O1 1.334(7) . ?
C13 C18 1.401(9) . ?
C13 C14 1.403(8) . ?
C13 P1 1.822(6) . ?
C14 C15 1.388(9) . ?
C15 C16 1.374(9) . ?
C16 C17 1.352(9) . ?
C17 C18 1.379(9) . ?
C7 C8 1.406(9) . ?
C7 C12 1.416(8) . ?
C7 P1 1.813(7) . ?
C8 C9 1.359(9) . ?
C9 C10 1.404(9) . ?
C10 C11 1.348(10) . ?
C11 C12 1.398(9) . ?
C1 C6 1.368(9) . ?
C1 C2 1.391(9) . ?
C1 P1 1.821(7) . ?
C2 C3 1.396(10) . ?
C3 C4 1.379(11) . ?
C4 C5 1.340(11) . ?
C5 C6 1.436(11) . ?
C25' N1' 1.127(7) . ?
C25' Ru1' 2.083(8) . ?
C27' O4' 1.131(7) . ?
C27' Ru1' 1.893(7) . ?
C26' O3' 1.133(7) . ?
C26' Ru1' 1.888(7) . ?
C27 O4 1.128(7) . ?
C27 Ru1 1.867(7) . ?
C26 O3 1.144(7) . ?
C26 Ru1 1.878(7) . ?
N1' Ru1 2.087(7) . ?
O2' Ru1' 2.088(4) . ?
O1' Ru1' 2.072(4) . ?
O2 Ru1 2.078(4) . ?
O1 Ru1 2.073(4) . ?
P1' Ru1' 2.3926(17) . ?
P1 Ru1 2.3847(17) . ?
Cl98 C100 1.734(8) . ?
Cl99 C100 1.799(9) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C18' C13' C14' C15' 0.4(10) . . . . ?
P1' C13' C14' C15' 176.6(5) . . . . ?
C13' C14' C15' C16' 0.6(12) . . . . ?
C14' C15' C16' C17' -1.3(13) . . . . ?
C15' C16' C17' C18' 1.1(13) . . . . ?
C14' C13' C18' C17' -0.6(10) . . . . ?
P1' C13' C18' C17' -176.8(5) . . . . ?
C16' C17' C18' C13' -0.1(11) . . . . ?
C12' C7' C8' C9' -2.0(9) . . . . ?
P1' C7' C8' C9' 179.8(5) . . . . ?
C7' C8' C9' C10' 0.9(9) . . . . ?
C8' C9' C10' C11' 0.9(9) . . . . ?
C9' C10' C11' C12' -1.6(10) . . . . ?
C10' C11' C12' C7' 0.5(10) . . . . ?
C8' C7' C12' C11' 1.3(9) . . . . ?
P1' C7' C12' C11' 179.5(5) . . . . ?
C6' C1' C2' C3' -0.4(10) . . . . ?
P1' C1' C2' C3' 175.4(5) . . . . ?
C1' C2' C3' C4' 0.4(11) . . . . ?
C2' C3' C4' C5' -1.1(12) . . . . ?
C3' C4' C5' C6' 1.9(11) . . . . ?
C4' C5' C6' C1' -2.0(10) . . . . ?
C2' C1' C6' C5' 1.2(10) . . . . ?
P1' C1' C6' C5' -174.9(5) . . . . ?
O2' C24' C23' C22' -168.6(6) . . . . ?
C19' C24' C23' C22' 5.5(10) . . . . ?
O2' C24' C23' Cl4' 6.0(9) . . . . ?
C19' C24' C23' Cl4' -179.9(4) . . . . ?
C24' C23' C22' C21' -5.5(10) . . . . ?
Cl4' C23' C22' C21' -179.9(5) . . . . ?
C24' C23' C22' Cl3' 173.2(5) . . . . ?
Cl4' C23' C22' Cl3' -1.2(9) . . . . ?
C23' C22' C21' C20' 1.9(10) . . . . ?
Cl3' C22' C21' C20' -176.8(5) . . . . ?
C23' C22' C21' Cl2' 179.6(5) . . . . ?
Cl3' C22' C21' Cl2' 0.8(8) . . . . ?
C22' C21' C20' C19' 1.6(10) . . . . ?
Cl2' C21' C20' C19' -176.0(5) . . . . ?
C22' C21' C20' Cl1' 175.4(5) . . . . ?
Cl2' C21' C20' Cl1' -2.2(8) . . . . ?
C21' C20' C19' O1' 174.6(6) . . . . ?
Cl1' C20' C19' O1' 0.5(8) . . . . ?
C21' C20' C19' C24' -1.5(9) . . . . ?
Cl1' C20' C19' C24' -175.6(4) . . . . ?
O2' C24' C19' O1' -3.7(8) . . . . ?
C23' C24' C19' O1' -178.3(6) . . . . ?
O2' C24' C19' C20' 172.6(5) . . . . ?
C23' C24' C19' C20' -2.0(9) . . . . ?
O2 C24 C23 C22 173.4(6) . . . . ?
C19 C24 C23 C22 -3.8(9) . . . . ?
O2 C24 C23 Cl4 -2.9(8) . . . . ?
C19 C24 C23 Cl4 179.8(4) . . . . ?
C24 C23 C22 C21 3.3(10) . . . . ?
Cl4 C23 C22 C21 179.5(5) . . . . ?
C24 C23 C22 Cl3 -174.3(5) . . . . ?
Cl4 C23 C22 Cl3 1.9(8) . . . . ?
C23 C22 C21 C20 0.2(10) . . . . ?
Cl3 C22 C21 C20 177.7(5) . . . . ?
C23 C22 C21 Cl2 -175.9(5) . . . . ?
Cl3 C22 C21 Cl2 1.7(8) . . . . ?
C22 C21 C20 C19 -3.0(10) . . . . ?
Cl2 C21 C20 C19 173.1(5) . . . . ?
C22 C21 C20 Cl1 179.1(5) . . . . ?
Cl2 C21 C20 Cl1 -4.8(8) . . . . ?
C21 C20 C19 O1 -174.3(6) . . . . ?
Cl1 C20 C19 O1 3.7(8) . . . . ?
C21 C20 C19 C24 2.3(9) . . . . ?
Cl1 C20 C19 C24 -179.7(4) . . . . ?
O2 C24 C19 O1 0.5(8) . . . . ?
C23 C24 C19 O1 177.9(5) . . . . ?
O2 C24 C19 C20 -176.3(5) . . . . ?
C23 C24 C19 C20 1.0(9) . . . . ?
C18 C13 C14 C15 -1.8(10) . . . . ?
P1 C13 C14 C15 178.7(5) . . . . ?
C13 C14 C15 C16 1.9(10) . . . . ?
C14 C15 C16 C17 0.1(11) . . . . ?
C15 C16 C17 C18 -2.2(12) . . . . ?
C16 C17 C18 C13 2.2(12) . . . . ?
C14 C13 C18 C17 -0.2(11) . . . . ?
P1 C13 C18 C17 179.3(6) . . . . ?
C12 C7 C8 C9 4.8(10) . . . . ?
P1 C7 C8 C9 -177.2(5) . . . . ?
C7 C8 C9 C10 -2.4(10) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C9 C10 C11 C12 1.6(11) . . . . ?
C10 C11 C12 C7 0.9(11) . . . . ?
C8 C7 C12 C11 -3.9(10) . . . . ?
P1 C7 C12 C11 178.1(5) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
P1 C1 C2 C3 -179.5(6) . . . . ?
C1 C2 C3 C4 0.6(12) . . . . ?
C2 C3 C4 C5 -0.5(15) . . . . ?
C3 C4 C5 C6 0.7(17) . . . . ?
C2 C1 C6 C5 1.1(13) . . . . ?
P1 C1 C6 C5 179.6(8) . . . . ?
C4 C5 C6 C1 -1.0(17) . . . . ?
Ru1' C25' N1' Ru1 -11(6) . . . . ?
C23' C24' O2' Ru1' 173.2(5) . . . . ?
C19' C24' O2' Ru1' -1.0(6) . . . . ?
C20' C19' O1' Ru1' -169.8(5) . . . . ?
C24' C19' O1' Ru1' 6.3(7) . . . . ?
C23 C24 O2 Ru1 -175.0(5) . . . . ?
C19 C24 O2 Ru1 2.2(6) . . . . ?
C20 C19 O1 Ru1 173.7(5) . . . . ?
C24 C19 O1 Ru1 -3.0(6) . . . . ?
C18' C13' P1' C1' -126.7(5) . . . . ?
C14' C13' P1' C1' 57.2(6) . . . . ?
C18' C13' P1' C7' -17.9(6) . . . . ?
C14' C13' P1' C7' 166.0(5) . . . . ?
C18' C13' P1' Ru1' 105.5(5) . . . . ?
C14' C13' P1' Ru1' -70.6(6) . . . . ?
C2' C1' P1' C13' 4.9(6) . . . . ?
C6' C1' P1' C13' -179.3(5) . . . . ?
C2' C1' P1' C7' -104.3(6) . . . . ?
C6' C1' P1' C7' 71.6(5) . . . . ?
C2' C1' P1' Ru1' 130.5(5) . . . . ?
C6' C1' P1' Ru1' -53.7(5) . . . . ?
C12' C7' P1' C13' -77.9(5) . . . . ?
C8' C7' P1' C13' 100.2(6) . . . . ?
C12' C7' P1' C1' 33.2(6) . . . . ?
C8' C7' P1' C1' -148.6(5) . . . . ?
C12' C7' P1' Ru1' 159.8(4) . . . . ?
C8' C7' P1' Ru1' -22.1(6) . . . . ?
C8 C7 P1 C1 172.1(5) . . . . ?
C12 C7 P1 C1 -10.0(6) . . . . ?
C8 C7 P1 C13 -76.4(6) . . . . ?
C12 C7 P1 C13 101.4(6) . . . . ?
C8 C7 P1 Ru1 47.0(6) . . . . ?
C12 C7 P1 Ru1 -135.2(5) . . . . ?
C6 C1 P1 C7 121.2(7) . . . . ?
C2 C1 P1 C7 -60.3(6) . . . . ?
C6 C1 P1 C13 10.9(7) . . . . ?
C2 C1 P1 C13 -170.6(5) . . . . ?
C6 C1 P1 Ru1 -112.0(6) . . . . ?
C2 C1 P1 Ru1 66.5(6) . . . . ?
C18 C13 P1 C7 -8.5(7) . . . . ?
C14 C13 P1 C7 171.0(5) . . . . ?
C18 C13 P1 C1 103.2(6) . . . . ?
C14 C13 P1 C1 -77.3(6) . . . . ?
C18 C13 P1 Ru1 -133.8(5) . . . . ?
C14 C13 P1 Ru1 45.7(6) . . . . ?
O3' C26' Ru1' C27' 101(57) . . . . ?
O3' C26' Ru1' O1' -82(57) . . . . ?
O3' C26' Ru1' C25' 10(57) . . . . ?
O3' C26' Ru1' O2' -75(57) . . . . ?
O3' C26' Ru1' P1' -167(100) . . . . ?
O4' C27' Ru1' C26' -135(15) . . . . ?
O4' C27' Ru1' O1' 45(16) . . . . ?
O4' C27' Ru1' C25' -41(15) . . . . ?
O4' C27' Ru1' O2' 12(17) . . . . ?
O4' C27' Ru1' P1' 131(15) . . . . ?
C19' O1' Ru1' C26' 2(3) . . . . ?
C19' O1' Ru1' C27' 178.4(4) . . . . ?
C19' O1' Ru1' C25' -90.5(4) . . . . ?
C19' O1' Ru1' O2' -5.1(4) . . . . ?
C19' O1' Ru1' P1' 86.8(4) . . . . ?
N1' C25' Ru1' C26' -133(3) . . . . ?
N1' C25' Ru1' C27' 137(3) . . . . ?
N1' C25' Ru1' O1' 41(3) . . . . ?
N1' C25' Ru1' O2' -38(3) . . . . ?
N1' C25' Ru1' P1' 24(4) . . . . ?
C24' O2' Ru1' C26' -176.1(4) . . . . ?
C24' O2' Ru1' C27' 36(2) . . . . ?
C24' O2' Ru1' O1' 3.2(4) . . . . ?
C24' O2' Ru1' C25' 89.7(4) . . . . ?
C24' O2' Ru1' P1' -82.4(4) . . . . ?
C13' P1' Ru1' C26' 115.9(3) . . . . ?
C1' P1' Ru1' C26' -6.8(3) . . . . ?
C7' P1' Ru1' C26' -126.5(3) . . . . ?
C13' P1' Ru1' C27' -154.2(3) . . . . ?
C1' P1' Ru1' C27' 83.0(3) . . . . ?
C7' P1' Ru1' C27' -36.6(3) . . . . ?
C13' P1' Ru1' O1' -59.0(3) . . . . ?
C1' P1' Ru1' O1' 178.3(3) . . . . ?
C7' P1' Ru1' O1' 58.6(2) . . . . ?
C13' P1' Ru1' C25' -41.8(11) . . . . ?
C1' P1' Ru1' C25' -164.5(10) . . . . ?
C7' P1' Ru1' C25' 75.8(10) . . . . ?
C13' P1' Ru1' O2' 20.1(3) . . . . ?
C1' P1' Ru1' O2' -102.6(3) . . . . ?
C7' P1' Ru1' O2' 137.8(2) . . . . ?
O4 C27 Ru1 C26 -66(22) . . . . ?
O4 C27 Ru1 O1 117(22) . . . . ?
O4 C27 Ru1 O2 121(20) . . . . ?
O4 C27 Ru1 N1' -157(22) . . . . ?
O4 C27 Ru1 P1 29(22) . . . . ?
O3 C26 Ru1 C27 -23(15) . . . . ?
O3 C26 Ru1 O1 130(15) . . . . ?
O3 C26 Ru1 O2 157(15) . . . . ?
O3 C26 Ru1 N1' 71(15) . . . . ?
O3 C26 Ru1 P1 -110(15) . . . . ?
C19 O1 Ru1 C27 -177.0(4) . . . . ?
C19 O1 Ru1 C26 31(2) . . . . ?
C19 O1 Ru1 O2 3.2(4) . . . . ?
C19 O1 Ru1 N1' 89.3(4) . . . . ?
C19 O1 Ru1 P1 -89.8(4) . . . . ?
C24 O2 Ru1 C27 -6(4) . . . . ?
C24 O2 Ru1 C26 179.8(4) . . . . ?
C24 O2 Ru1 O1 -2.9(4) . . . . ?
C24 O2 Ru1 N1' -89.0(4) . . . . ?
C24 O2 Ru1 P1 84.9(4) . . . . ?
C25' N1' Ru1 C27 -116(4) . . . . ?
C25' N1' Ru1 C26 155(4) . . . . ?
C25' N1' Ru1 O1 -20(4) . . . . ?
C25' N1' Ru1 O2 60(4) . . . . ?
C25' N1' Ru1 P1 -13(5) . . . . ?
C7 P1 Ru1 C27 -84.4(3) . . . . ?
C1 P1 Ru1 C27 153.8(3) . . . . ?
C13 P1 Ru1 C27 34.6(3) . . . . ?
C7 P1 Ru1 C26 3.9(3) . . . . ?
C1 P1 Ru1 C26 -117.9(3) . . . . ?
C13 P1 Ru1 C26 122.9(3) . . . . ?
C7 P1 Ru1 O1 179.0(3) . . . . ?
C1 P1 Ru1 O1 57.1(3) . . . . ?
C13 P1 Ru1 O1 -62.0(3) . . . . ?
C7 P1 Ru1 O2 98.9(3) . . . . ?
C1 P1 Ru1 O2 -23.0(3) . . . . ?
C13 P1 Ru1 O2 -142.2(3) . . . . ?
C7 P1 Ru1 N1' 171.3(14) . . . . ?
C1 P1 Ru1 N1' 49.5(14) . . . . ?
C13 P1 Ru1 N1' -69.7(14) . . . . ?
