#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:28:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179724 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/24/7002476.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_7002476
loop_
_publ_author_name
'Dai, Feng-Rong'
'Ye, Heng-Yun'
'Li, Bin'
'Zhang, Li-Yi'
'Chen, Zhong-Ning'
_publ_section_title
;
 Low-valence oxo-centred triruthenium complexes by bridging acetate
 substitution with pyrazolyldiazine or pyridinyltetrazine ligands
;
_journal_issue                   40
_journal_name_full               'Dalton Transactions'
_journal_page_first              8696
_journal_page_last               8703
_journal_paper_doi               10.1039/b908798b
_journal_year                    2009
_chemical_formula_moiety
'C27 H30 Cl N6 O11 Ru3, 0.5(C6 H14), C H2 Cl2, F6 P'
_chemical_formula_sum            'C31 H39 Cl3 F6 N6 O11 P Ru3'
_chemical_formula_weight         1226.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.464(9)
_cell_angle_beta                 78.345(12)
_cell_angle_gamma                79.469(11)
_cell_formula_units_Z            2
_cell_length_a                   8.293(3)
_cell_length_b                   16.948(6)
_cell_length_c                   17.245(5)
_cell_measurement_reflns_used    4585
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0218
_cell_volume                     2232.2(13)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'RIGAKU SATURN70'
_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  0.0513
_diffrn_reflns_av_sigmaI/netI    0.0893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14364
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.302
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5747
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1214
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.0500
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.843
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         7741
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0637P)²+4.0093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1426
_reflns_number_gt                5681
_reflns_number_total             7741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b908798b.txt
_cod_data_source_block           compound_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_cell_volume        2232.5(12)
_cod_database_code               7002476
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17903(7) 0.29306(3) 0.39792(3) 0.01910(16) Uani 1 1 d . . .
Ru2 Ru 0.41658(7) 0.31309(3) 0.22241(3) 0.01892(16) Uani 1 1 d . . .
Ru3 Ru 0.24632(7) 0.13450(4) 0.31494(3) 0.02110(16) Uani 1 1 d . . .
Cl1 Cl 0.8113(2) 0.34522(12) 0.23885(11) 0.0307(4) Uani 1 1 d . . .
O1 O 0.2737(6) 0.2435(3) 0.3101(3) 0.0201(10) Uani 1 1 d . . .
O2 O 0.0607(6) 0.4002(3) 0.3272(3) 0.0250(11) Uani 1 1 d . . .
O3 O 0.2387(6) 0.4168(3) 0.2077(3) 0.0223(11) Uani 1 1 d . . .
O4 O 0.2838(6) 0.1920(3) 0.4830(3) 0.0254(11) Uani 1 1 d . . .
O5 O 0.2777(7) 0.0821(3) 0.4379(3) 0.0300(12) Uani 1 1 d . . .
O6 O -0.0412(6) 0.2393(3) 0.4294(3) 0.0258(12) Uani 1 1 d . . .
O7 O -0.0040(6) 0.1484(3) 0.3544(3) 0.0281(12) Uani 1 1 d . . .
O8 O 0.3225(6) 0.2886(3) 0.1315(3) 0.0267(12) Uani 1 1 d . . .
O9 O 0.2022(7) 0.1701(3) 0.1954(3) 0.0325(13) Uani 1 1 d . . .
O10 O 0.6080(6) 0.2192(3) 0.2159(3) 0.0263(11) Uani 1 1 d . . .
O11 O 0.4955(6) 0.0995(3) 0.2797(3) 0.0312(12) Uani 1 1 d . . .
N1 N 0.1259(8) 0.3484(4) 0.4913(4) 0.0260(14) Uani 1 1 d . . .
N2 N 0.2670(8) 0.3779(4) 0.4979(4) 0.0274(14) Uani 1 1 d . . .
N3 N 0.3815(7) 0.3439(4) 0.3795(4) 0.0240(13) Uani 1 1 d . . .
N4 N 0.5028(7) 0.3424(3) 0.3111(3) 0.0223(13) Uani 1 1 d . . .
N5 N 0.5579(7) 0.3912(4) 0.1237(3) 0.0191(12) Uani 1 1 d . . .
N6 N 0.2176(8) 0.0111(4) 0.3173(4) 0.0269(14) Uani 1 1 d . . .
C1 C 0.6504(9) 0.3613(5) 0.3141(4) 0.0253(16) Uani 1 1 d . . .
C2 C 0.6810(10) 0.3901(5) 0.3766(5) 0.0301(18) Uani 1 1 d . . .
H2A H 0.7854 0.4038 0.3750 0.036 Uiso 1 1 calc R . .
C3 C 0.5566(9) 0.3978(5) 0.4398(5) 0.0281(18) Uani 1 1 d . . .
H3A H 0.5720 0.4179 0.4818 0.034 Uiso 1 1 calc R . .
C4 C 0.4059(10) 0.3742(5) 0.4384(4) 0.0279(17) Uani 1 1 d . . .
C5 C 0.2350(11) 0.4124(6) 0.5615(5) 0.042(2) Uani 1 1 d . . .
H5A H 0.3103 0.4350 0.5790 0.050 Uiso 1 1 calc R . .
C6 C 0.0716(12) 0.4077(7) 0.5949(6) 0.052(3) Uani 1 1 d . . .
H6A H 0.0125 0.4279 0.6381 0.063 Uiso 1 1 calc R . .
C7 C 0.0118(10) 0.3659(5) 0.5501(5) 0.0308(18) Uani 1 1 d . . .
H7A H -0.0958 0.3522 0.5610 0.037 Uiso 1 1 calc R . .
C8 C 0.5595(9) 0.4723(4) 0.1184(5) 0.0250(16) Uani 1 1 d . . .
H8A H 0.4938 0.4936 0.1595 0.030 Uiso 1 1 calc R . .
C9 C 0.6531(9) 0.5246(5) 0.0553(4) 0.0285(17) Uani 1 1 d . . .
H9A H 0.6498 0.5802 0.0539 0.034 Uiso 1 1 calc R . .
C10 C 0.7511(10) 0.4950(5) -0.0055(4) 0.0315(19) Uani 1 1 d . . .
H10A H 0.8158 0.5298 -0.0487 0.038 Uiso 1 1 calc R . .
C11 C 0.7524(10) 0.4113(5) -0.0015(5) 0.0322(18) Uani 1 1 d . . .
H11A H 0.8191 0.3888 -0.0417 0.039 Uiso 1 1 calc R . .
C12 C 0.6537(9) 0.3631(5) 0.0625(4) 0.0286(17) Uani 1 1 d . . .
H12A H 0.6526 0.3079 0.0640 0.034 Uiso 1 1 calc R . .
C13 C 0.3060(12) -0.0210(5) 0.2588(6) 0.044(2) Uani 1 1 d . . .
H13A H 0.3800 0.0105 0.2179 0.053 Uiso 1 1 calc R . .
C14 C 0.2910(13) -0.1000(6) 0.2570(6) 0.056(3) Uani 1 1 d . . .
H14A H 0.3546 -0.1209 0.2152 0.068 Uiso 1 1 calc R . .
C15 C 0.1846(13) -0.1474(6) 0.3157(6) 0.050(2) Uani 1 1 d . . .
H15A H 0.1756 -0.2012 0.3155 0.060 Uiso 1 1 calc R . .
C16 C 0.0896(10) -0.1136(5) 0.3758(5) 0.0336(19) Uani 1 1 d . . .
H16A H 0.0131 -0.1439 0.4162 0.040 Uiso 1 1 calc R . .
C17 C 0.1093(10) -0.0350(5) 0.3753(5) 0.0300(18) Uani 1 1 d . . .
H17A H 0.0459 -0.0127 0.4163 0.036 Uiso 1 1 calc R . .
C18 C 0.1121(9) 0.4390(5) 0.2529(4) 0.0236(16) Uani 1 1 d . . .
C19 C 0.0089(10) 0.5203(4) 0.2148(5) 0.0288(17) Uani 1 1 d . . .
H19A H 0.0587 0.5441 0.1586 0.043 Uiso 1 1 calc R . .
H19B H 0.0037 0.5589 0.2459 0.043 Uiso 1 1 calc R . .
H19C H -0.1012 0.5096 0.2156 0.043 Uiso 1 1 calc R . .
C20 C 0.2392(10) 0.2328(5) 0.1334(4) 0.0298(18) Uani 1 1 d U . .
C21 C 0.1671(12) 0.2427(6) 0.0586(5) 0.047(3) Uani 1 1 d U . .
H21A H 0.2007 0.2918 0.0161 0.071 Uiso 1 1 calc R . .
H21B H 0.0483 0.2486 0.0718 0.071 Uiso 1 1 calc R . .
H21C H 0.2056 0.1942 0.0394 0.071 Uiso 1 1 calc R . .
C22 C 0.6142(9) 0.1409(5) 0.2415(4) 0.0223(16) Uani 1 1 d . . .
C23 C 0.7815(10) 0.0913(5) 0.2259(5) 0.0324(19) Uani 1 1 d . . .
H23A H 0.8616 0.1290 0.1964 0.049 Uiso 1 1 calc R . .
H23B H 0.7745 0.0555 0.1936 0.049 Uiso 1 1 calc R . .
H23C H 0.8150 0.0576 0.2778 0.049 Uiso 1 1 calc R . .
C24 C 0.3056(9) 0.1140(4) 0.4893(4) 0.0236(16) Uani 1 1 d . . .
C25 C 0.3604(10) 0.0558(5) 0.5685(4) 0.0317(19) Uani 1 1 d . . .
H25A H 0.3719 -0.0012 0.5674 0.047 Uiso 1 1 calc R . .
H25B H 0.2790 0.0632 0.6148 0.047 Uiso 1 1 calc R . .
H25C H 0.4651 0.0685 0.5739 0.047 Uiso 1 1 calc R . .
C26 C -0.0894(9) 0.1873(4) 0.4036(4) 0.0217(16) Uani 1 1 d . . .
C27 C -0.2645(9) 0.1682(5) 0.4350(5) 0.0350(19) Uani 1 1 d . . .
H27A H -0.3178 0.2009 0.4716 0.052 Uiso 1 1 calc R . .
H27B H -0.2638 0.1096 0.4643 0.052 Uiso 1 1 calc R . .
H27C H -0.3239 0.1819 0.3891 0.052 Uiso 1 1 calc R . .
P1 P 0.5873(3) 0.37867(15) -0.27718(15) 0.0406(6) Uani 1 1 d . . .
F1 F 0.5672(9) 0.3595(4) -0.1807(3) 0.084(2) Uani 1 1 d . . .
F2 F 0.4015(7) 0.4224(4) -0.2772(4) 0.0734(18) Uani 1 1 d . . .
F3 F 0.6080(8) 0.3990(5) -0.3760(4) 0.076(2) Uani 1 1 d . . .
F4 F 0.7756(6) 0.3364(3) -0.2805(3) 0.0536(14) Uani 1 1 d . . .
F5 F 0.5306(8) 0.2911(4) -0.2644(6) 0.108(3) Uani 1 1 d . . .
F6 F 0.6435(7) 0.4663(3) -0.2898(3) 0.0525(14) Uani 1 1 d . . .
C03 C 0.497(3) 0.0469(5) -0.006(3) 0.387(18) Uani 1 1 d DU . .
H03A H 0.4814 0.0786 -0.0624 0.464 Uiso 1 1 calc R . .
H03B H 0.4053 0.0655 0.0315 0.464 Uiso 1 1 calc R . .
C04 C 0.661(3) 0.0598(11) 0.011(2) 0.375(18) Uani 1 1 d DU . .
H04A H 0.6774 0.0272 0.0674 0.450 Uiso 1 1 calc R . .
H04B H 0.7525 0.0418 -0.0267 0.450 Uiso 1 1 calc R . .
C05 C 0.656(4) 0.1522(11) 0.0010(19) 0.344(18) Uani 1 1 d DU . .
H05A H 0.7666 0.1645 -0.0028 0.515 Uiso 1 1 calc R . .
H05B H 0.5869 0.1661 0.0478 0.515 Uiso 1 1 calc R . .
H05C H 0.6121 0.1846 -0.0486 0.515 Uiso 1 1 calc R . .
C01 C 0.225(3) 0.197(2) -0.193(2) 0.17(4) Uani 0.408(13) 1 d PD A 1
H01A H 0.2210 0.1864 -0.2445 0.208 Uiso 0.408(13) 1 calc PR A 1
H01B H 0.3053 0.2354 -0.2035 0.208 Uiso 0.408(13) 1 calc PR A 1
Cl11 Cl 0.029(2) 0.2413(9) -0.1551(13) 0.194(9) Uani 0.408(13) 1 d PD A 1
Cl12 Cl 0.288(2) 0.1019(12) -0.1206(14) 0.248(12) Uani 0.408(13) 1 d PD A 1
C02 C 0.152(4) 0.2282(18) -0.2052(16) 0.23(3) Uani 0.592(13) 1 d PD A 2
H02A H 0.0814 0.2805 -0.2248 0.274 Uiso 0.592(13) 1 calc PR A 2
H02B H 0.2416 0.2403 -0.1841 0.274 Uiso 0.592(13) 1 calc PR A 2
Cl13 Cl 0.2347(13) 0.1861(8) -0.2882(10) 0.203(7) Uani 0.592(13) 1 d PD A 2
Cl14 Cl 0.036(4) 0.158(2) -0.1251(11) 0.72(5) Uani 0.592(13) 1 d PD A 2
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'
F F 0.0171 0.0103 '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
O1 Ru1 N3 89.3(2) . . ?
O1 Ru1 O2 97.02(19) . . ?
N3 Ru1 O2 92.3(2) . . ?
O1 Ru1 N1 168.6(2) . . ?
N3 Ru1 N1 79.9(2) . . ?
O2 Ru1 N1 87.1(2) . . ?
O1 Ru1 O4 91.18(19) . . ?
N3 Ru1 O4 87.9(2) . . ?
O2 Ru1 O4 171.8(2) . . ?
N1 Ru1 O4 84.9(2) . . ?
O1 Ru1 O6 95.77(19) . . ?
N3 Ru1 O6 174.4(2) . . ?
O2 Ru1 O6 89.45(19) . . ?
N1 Ru1 O6 94.9(2) . . ?
O4 Ru1 O6 89.58(19) . . ?
O1 Ru2 N4 88.0(2) . . ?
O1 Ru2 O10 95.6(2) . . ?
N4 Ru2 O10 92.9(2) . . ?
O1 Ru2 O3 93.16(19) . . ?
N4 Ru2 O3 92.1(2) . . ?
O10 Ru2 O3 170.11(19) . . ?
O1 Ru2 O8 92.50(19) . . ?
N4 Ru2 O8 177.4(2) . . ?
O10 Ru2 O8 89.6(2) . . ?
O3 Ru2 O8 85.35(19) . . ?
O1 Ru2 N5 176.3(2) . . ?
N4 Ru2 N5 94.6(2) . . ?
O10 Ru2 N5 86.9(2) . . ?
O3 Ru2 N5 84.2(2) . . ?
O8 Ru2 N5 84.8(2) . . ?
O1 Ru3 O7 94.8(2) . . ?
O1 Ru3 O9 93.14(19) . . ?
O7 Ru3 O9 89.4(2) . . ?
O1 Ru3 O11 94.5(2) . . ?
O7 Ru3 O11 170.47(19) . . ?
O9 Ru3 O11 91.9(2) . . ?
O1 Ru3 O5 95.12(19) . . ?
O7 Ru3 O5 87.9(2) . . ?
O9 Ru3 O5 171.50(19) . . ?
O11 Ru3 O5 89.5(2) . . ?
O1 Ru3 N6 178.6(2) . . ?
O7 Ru3 N6 85.9(2) . . ?
O9 Ru3 N6 85.7(2) . . ?
O11 Ru3 N6 84.8(2) . . ?
O5 Ru3 N6 86.1(2) . . ?
Ru3 O1 Ru1 123.0(2) . . ?
Ru3 O1 Ru2 123.7(3) . . ?
Ru1 O1 Ru2 113.0(2) . . ?
C18 O2 Ru1 125.9(5) . . ?
C18 O3 Ru2 134.3(4) . . ?
C24 O4 Ru1 130.9(4) . . ?
C24 O5 Ru3 131.2(5) . . ?
C26 O6 Ru1 131.8(5) . . ?
C26 O7 Ru3 130.4(4) . . ?
C20 O8 Ru2 132.3(5) . . ?
C20 O9 Ru3 132.0(5) . . ?
C22 O10 Ru2 131.8(5) . . ?
C22 O11 Ru3 132.8(5) . . ?
C7 N1 N2 105.3(6) . . ?
C7 N1 Ru1 145.1(5) . . ?
N2 N1 Ru1 109.6(4) . . ?
C5 N2 N1 110.3(6) . . ?
C5 N2 C4 131.3(7) . . ?
N1 N2 C4 118.2(6) . . ?
C4 N3 N4 120.9(6) . . ?
C4 N3 Ru1 117.6(5) . . ?
N4 N3 Ru1 121.2(4) . . ?
C1 N4 N3 116.0(6) . . ?
C1 N4 Ru2 131.8(5) . . ?
N3 N4 Ru2 112.1(4) . . ?
C12 N5 C8 116.5(6) . . ?
C12 N5 Ru2 121.8(5) . . ?
C8 N5 Ru2 121.7(5) . . ?
C13 N6 C17 118.4(7) . . ?
C13 N6 Ru3 119.3(5) . . ?
C17 N6 Ru3 122.3(5) . . ?
N4 C1 C2 123.6(7) . . ?
N4 C1 Cl1 117.4(5) . . ?
C2 C1 Cl1 118.9(6) . . ?
C3 C2 C1 119.5(7) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 116.6(7) . . ?
C2 C3 H3A 121.7 . . ?
C4 C3 H3A 121.7 . . ?
N3 C4 C3 122.9(7) . . ?
N3 C4 N2 113.1(6) . . ?
C3 C4 N2 124.0(7) . . ?
C6 C5 N2 107.3(7) . . ?
C6 C5 H5A 126.4 . . ?
N2 C5 H5A 126.4 . . ?
C5 C6 C7 105.4(8) . . ?
C5 C6 H6A 127.3 . . ?
C7 C6 H6A 127.3 . . ?
N1 C7 C6 111.8(7) . . ?
N1 C7 H7A 124.1 . . ?
C6 C7 H7A 124.1 . . ?
N5 C8 C9 123.0(7) . . ?
N5 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C8 C9 C10 119.8(7) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.1 . . ?
C9 C10 C11 118.5(7) . . ?
C9 C10 H10A 120.7 . . ?
C11 C10 H10A 120.7 . . ?
C12 C11 C10 118.5(7) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
N5 C12 C11 123.7(7) . . ?
N5 C12 H12A 118.2 . . ?
C11 C12 H12A 118.2 . . ?
N6 C13 C14 121.7(8) . . ?
N6 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 118.1(8) . . ?
C14 C15 H15A 120.9 . . ?
C16 C15 H15A 120.9 . . ?
C17 C16 C15 119.3(8) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
N6 C17 C16 122.0(8) . . ?
N6 C17 H17A 119.0 . . ?
C16 C17 H17A 119.0 . . ?
O3 C18 O2 126.8(7) . . ?
O3 C18 C19 116.7(6) . . ?
O2 C18 C19 116.5(7) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O8 C20 O9 126.5(6) . . ?
O8 C20 C21 117.5(7) . . ?
O9 C20 C21 115.9(7) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O11 C22 O10 126.8(7) . . ?
O11 C22 C23 116.8(7) . . ?
O10 C22 C23 116.5(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 O4 125.8(6) . . ?
O5 C24 C25 118.1(6) . . ?
O4 C24 C25 116.0(6) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O7 C26 O6 126.4(7) . . ?
O7 C26 C27 116.3(6) . . ?
O6 C26 C27 117.3(7) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F1 P1 F5 89.4(5) . . ?
F1 P1 F6 90.5(3) . . ?
F5 P1 F6 179.8(5) . . ?
F1 P1 F2 90.9(4) . . ?
F5 P1 F2 90.9(4) . . ?
F6 P1 F2 89.0(3) . . ?
F1 P1 F4 90.9(3) . . ?
F5 P1 F4 89.9(4) . . ?
F6 P1 F4 90.3(3) . . ?
F2 P1 F4 178.0(4) . . ?
F1 P1 F3 179.6(4) . . ?
F5 P1 F3 91.1(5) . . ?
F6 P1 F3 89.0(3) . . ?
F2 P1 F3 89.0(4) . . ?
F4 P1 F3 89.2(3) . . ?
C04 C03 C03 107.1(10) . 2_655 ?
C04 C03 H03A 110.3 . . ?
C03 C03 H03A 110.3 2_655 . ?
C04 C03 H03B 110.3 . . ?
C03 C03 H03B 110.3 2_655 . ?
H03A C03 H03B 108.5 . . ?
C05 C04 C03 107.9(9) . . ?
C05 C04 H04A 110.1 . . ?
C03 C04 H04A 110.1 . . ?
C05 C04 H04B 110.1 . . ?
C03 C04 H04B 110.1 . . ?
H04A C04 H04B 108.4 . . ?
C04 C05 H05A 109.5 . . ?
C04 C05 H05B 109.5 . . ?
H05A C05 H05B 109.5 . . ?
C04 C05 H05C 109.5 . . ?
H05A C05 H05C 109.5 . . ?
H05B C05 H05C 109.5 . . ?
Cl12 C01 Cl11 110.4(9) . . ?
Cl12 C01 H01A 109.7 . . ?
Cl11 C01 H01A 109.7 . . ?
Cl12 C01 H01B 109.5 . . ?
Cl11 C01 H01B 109.5 . . ?
H01A C01 H01B 108.1 . . ?
Cl13 C02 Cl14 111.1(9) . . ?
Cl13 C02 H02A 109.4 . . ?
Cl14 C02 H02A 109.4 . . ?
Cl13 C02 H02B 109.4 . . ?
Cl14 C02 H02B 109.4 . . ?
H02A C02 H02B 108.0 . . ?
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
Ru1 O1 1.924(5) . ?
Ru1 N3 1.950(6) . ?
Ru1 O2 2.042(5) . ?
Ru1 N1 2.047(6) . ?
Ru1 O4 2.053(5) . ?
Ru1 O6 2.086(5) . ?
Ru2 O1 1.933(4) . ?
Ru2 N4 2.038(6) . ?
Ru2 O10 2.045(5) . ?
Ru2 O3 2.061(5) . ?
Ru2 O8 2.066(5) . ?
Ru2 N5 2.086(6) . ?
Ru3 O1 1.876(5) . ?
Ru3 O7 2.044(5) . ?
Ru3 O9 2.045(5) . ?
Ru3 O11 2.065(5) . ?
Ru3 O5 2.072(5) . ?
Ru3 N6 2.134(6) . ?
Cl1 C1 1.712(8) . ?
O2 C18 1.266(8) . ?
O3 C18 1.250(9) . ?
O4 C24 1.273(8) . ?
O5 C24 1.251(8) . ?
O6 C26 1.259(8) . ?
O7 C26 1.265(9) . ?
O8 C20 1.259(8) . ?
O9 C20 1.277(8) . ?
O10 C22 1.253(8) . ?
O11 C22 1.262(8) . ?
N1 C7 1.308(9) . ?
N1 N2 1.391(8) . ?
N2 C5 1.361(9) . ?
N2 C4 1.386(10) . ?
N3 C4 1.337(9) . ?
N3 N4 1.391(8) . ?
N4 C1 1.335(9) . ?
N5 C12 1.347(9) . ?
N5 C8 1.352(9) . ?
N6 C13 1.326(10) . ?
N6 C17 1.348(10) . ?
C1 C2 1.398(10) . ?
C2 C3 1.363(11) . ?
C2 H2A 0.9300 . ?
C3 C4 1.387(10) . ?
C3 H3A 0.9300 . ?
C5 C6 1.367(12) . ?
C5 H5A 0.9300 . ?
C6 C7 1.407(11) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 C9 1.367(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.360(11) . ?
C9 H9A 0.9300 . ?
C10 C11 1.398(11) . ?
C10 H10A 0.9300 . ?
C11 C12 1.364(10) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.376(11) . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(13) . ?
C14 H14A 0.9300 . ?
C15 C16 1.381(12) . ?
C15 H15A 0.9300 . ?
C16 C17 1.369(10) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C19 1.512(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.478(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.507(10) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.509(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.500(10) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
P1 F1 1.570(6) . ?
P1 F5 1.574(6) . ?
P1 F6 1.574(5) . ?
P1 F2 1.583(6) . ?
P1 F4 1.592(5) . ?
P1 F3 1.607(6) . ?
C03 C04 1.523(10) . ?
C03 C03 1.527(10) 2_655 ?
C03 H03A 0.9700 . ?
C03 H03B 0.9700 . ?
C04 C05 1.511(7) . ?
C04 H04A 0.9700 . ?
C04 H04B 0.9700 . ?
C05 H05A 0.9600 . ?
C05 H05B 0.9600 . ?
C05 H05C 0.9600 . ?
C01 Cl12 1.756(10) . ?
C01 Cl11 1.756(10) . ?
C01 H01A 0.9700 . ?
C01 H01B 0.9700 . ?
C02 Cl13 1.762(10) . ?
C02 Cl14 1.757(10) . ?
C02 H02A 0.9700 . ?
C02 H02B 0.9700 . ?
