#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/28/4322875.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_4322875
loop_
_publ_author_name
'Yoshiaki Takahashi'
'Munetaka Akita'
'Shiro Hikichi'
'Yoshihiko Moro-oka'
_publ_contact_author
;
 Munetaka AKITA
 Research Laboratory of Resources Utilization, Tokyo Institute of 
Technology, 4259 Nagatsuta, Midori-ku, Yokohama 227-8503, Japan
;
_publ_contact_author_email       makita@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5226
_publ_section_title
;
 Synthesis of Various Cationic Ruthenium-Aqua Complexes with
 Hydrotris(3,5-diisopropylpyrazolyl)borate Ligand,
 TpiPrRu(OH2)n(L)3-n.(CF3SO3)(THF)x, and Their Structures Supported by
 Hydrogen-Bonding Networks1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3186
_journal_page_last               3194
_journal_paper_doi               10.1021/ic9801802
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'C61 H90 B Cl N6 O2 P2 Ru '
_chemical_formula_sum            'C61 H90 B Cl N6 O2 P2 Ru'
_chemical_formula_weight         1148.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Tue Mar 10 11:39:32 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 115.191(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.985(2)
_cell_length_b                   19.453(5)
_cell_length_c                   20.194(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     6393(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    MITHRIL90
_diffrn_ambient_temperature      288.2
_diffrn_measurement_device       'Rigaku RAXISII'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.048
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8812
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             2440.00
_exptl_crystal_size_max          0.000
_exptl_crystal_size_mid          0.000
_exptl_crystal_size_min          0.000
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   6.603
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     0
_refine_ls_number_reflns         5929
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0699
_refine_ls_shift/esd_max         0.0000
_refine_ls_shift/esd_mean        0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00002|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1076
_reflns_number_observed          5929
_reflns_number_total             8812
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic9801802_6.cif
_cod_data_source_block           compound7a[TpiPrRu(dppe)Cl]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00002|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6393(1)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C61 H90 B Cl N6 O2 P2 Ru '
_cod_database_code               4322875
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,-z
-x,-y,-z
1/2+x,1/2-y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_occupancy
_atom_site_refinement_flags
Ru(1) 0.32254(3) -0.00280(3) 0.22140(3) 0.0439(2) Uani d . 1.00 .
Cl(1) 0.3275(1) 0.1180(1) 0.2249(1) 0.0774(6) Uani d . 1.00 .
P(1) 0.4246(1) -0.01101(9) 0.3366(1) 0.0500(5) Uani d . 1.00 .
P(2) 0.2354(1) -0.0027(1) 0.2772(1) 0.0519(4) Uani d . 1.00 .
O(2) 0.861(3) 0.188(2) 0.362(3) 0.46(3) Uani d . 1.00 .
O(3) 0.164(2) 0.064(2) 0.578(2) 0.37(2) Uani d . 1.00 .
N(11) 0.3129(3) -0.1177(3) 0.2038(3) 0.044(1) Uani d . 1.00 .
N(12) 0.2901(3) -0.1341(3) 0.1308(3) 0.046(1) Uani d . 1.00 .
N(21) 0.4068(4) -0.0009(3) 0.1669(3) 0.050(1) Uani d . 1.00 .
N(22) 0.3956(3) -0.0555(3) 0.1207(3) 0.044(1) Uani d . 1.00 .
N(31) 0.2292(4) 0.0092(3) 0.1061(3) 0.049(1) Uani d . 1.00 .
N(32) 0.2457(4) -0.0277(3) 0.0561(3) 0.048(1) Uani d . 1.00 .
C(1) 0.2905(5) -0.0290(4) 0.3733(4) 0.060(2) Uani d . 1.00 .
C(2) 0.3809(5) -0.0108(4) 0.4048(4) 0.063(2) Uani d . 1.00 .
C(11) 0.3064(4) -0.1760(4) 0.2357(4) 0.052(2) Uani d . 1.00 .
C(12) 0.2788(5) -0.2290(4) 0.1846(5) 0.062(2) Uani d . 1.00 .
C(13) 0.2687(4) -0.2019(4) 0.1188(4) 0.056(2) Uani d . 1.00 .
C(14) 0.3286(5) -0.1876(4) 0.3151(4) 0.057(2) Uani d . 1.00 .
C(15) 0.3977(6) -0.2408(5) 0.3475(5) 0.082(3) Uani d . 1.00 .
C(16) 0.2554(6) -0.2127(5) 0.3285(5) 0.080(3) Uani d . 1.00 .
C(17) 0.2365(5) -0.2339(4) 0.0437(4) 0.064(2) Uani d . 1.00 .
C(18) 0.1488(6) -0.2102(5) -0.0027(4) 0.081(3) Uani d . 1.00 .
C(19) 0.2418(6) -0.3119(5) 0.0494(5) 0.090(3) Uani d . 1.00 .
C(21) 0.4787(4) 0.0284(4) 0.1763(4) 0.048(2) Uani d . 1.00 .
C(22) 0.5126(5) -0.0088(4) 0.1369(4) 0.057(2) Uani d . 1.00 .
C(23) 0.4598(4) -0.0613(3) 0.1030(3) 0.048(2) Uani d . 1.00 .
C(24) 0.5112(5) 0.0947(4) 0.2159(4) 0.059(2) Uani d . 1.00 .
C(25) 0.6042(6) 0.0965(6) 0.2493(5) 0.095(3) Uani d . 1.00 .
C(26) 0.4754(7) 0.1547(4) 0.1629(5) 0.091(3) Uani d . 1.00 .
C(27) 0.4661(5) -0.1189(4) 0.0556(5) 0.066(2) Uani d . 1.00 .
C(28) 0.5351(7) -0.1061(5) 0.0339(6) 0.095(3) Uani d . 1.00 .
C(29) 0.4770(7) -0.1854(5) 0.0941(5) 0.090(3) Uani d . 1.00 .
C(31) 0.1684(5) 0.0530(4) 0.0670(4) 0.053(2) Uani d . 1.00 .
C(32) 0.1475(5) 0.0446(4) -0.0069(3) 0.055(2) Uani d . 1.00 .
C(33) 0.1962(4) -0.0068(4) -0.0137(4) 0.051(2) Uani d . 1.00 .
C(34) 0.1299(5) 0.1019(4) 0.0997(4) 0.064(2) Uani d . 1.00 .
C(35) 0.1384(7) 0.1761(5) 0.0795(5) 0.101(3) Uani d . 1.00 .
C(36) 0.0368(6) 0.0833(6) 0.0715(5) 0.093(3) Uani d . 1.00 .
C(37) 0.2022(5) -0.0343(4) -0.0801(4) 0.063(2) Uani d . 1.00 .
C(38) 0.1239(6) -0.0179(6) -0.1494(5) 0.102(4) Uani d . 1.00 .
C(39) 0.2777(6) -0.0076(5) -0.0872(5) 0.076(2) Uani d . 1.00 .
C(41) 0.4939(4) -0.0846(4) 0.3588(4) 0.052(2) Uani d . 1.00 .
C(42) 0.5145(5) -0.1125(4) 0.3044(4) 0.064(2) Uani d . 1.00 .
C(43) 0.5737(6) -0.1625(5) 0.3219(5) 0.079(3) Uani d . 1.00 .
C(44) 0.6123(6) -0.1877(5) 0.3909(5) 0.087(3) Uani d . 1.00 .
C(45) 0.5931(6) -0.1613(5) 0.4460(5) 0.084(3) Uani d . 1.00 .
C(46) 0.5337(5) -0.1107(4) 0.4292(4) 0.072(2) Uani d . 1.00 .
C(51) 0.5039(5) 0.0559(4) 0.3799(4) 0.059(2) Uani d . 1.00 .
C(52) 0.5874(5) 0.0432(5) 0.4041(4) 0.070(2) Uani d . 1.00 .
C(53) 0.6444(6) 0.0948(7) 0.4392(5) 0.089(3) Uani d . 1.00 .
C(54) 0.6198(8) 0.1587(7) 0.4497(5) 0.098(4) Uani d . 1.00 .
C(55) 0.5388(7) 0.1726(5) 0.4254(5) 0.084(3) Uani d . 1.00 .
C(56) 0.4791(6) 0.1222(5) 0.3892(5) 0.074(2) Uani d . 1.00 .
C(61) 0.1855(5) 0.0768(4) 0.2896(4) 0.058(2) Uani d . 1.00 .
C(62) 0.2334(6) 0.1281(5) 0.3354(5) 0.081(3) Uani d . 1.00 .
C(63) 0.1983(7) 0.1866(5) 0.3487(6) 0.094(3) Uani d . 1.00 .
C(64) 0.1146(7) 0.1958(5) 0.3132(5) 0.087(3) Uani d . 1.00 .
C(65) 0.0662(6) 0.1460(5) 0.2675(5) 0.085(3) Uani d . 1.00 .
C(66) 0.1021(5) 0.0866(5) 0.2554(4) 0.070(2) Uani d . 1.00 .
C(71) 0.1462(5) -0.0614(4) 0.2432(4) 0.060(2) Uani d . 1.00 .
C(72) 0.1060(6) -0.0761(5) 0.2871(5) 0.072(2) Uani d . 1.00 .
C(73) 0.0408(6) -0.1218(5) 0.2625(6) 0.085(3) Uani d . 1.00 .
C(74) 0.0165(6) -0.1532(5) 0.1966(6) 0.084(3) Uani d . 1.00 .
C(75) 0.0560(6) -0.1383(4) 0.1526(5) 0.075(2) Uani d . 1.00 .
C(76) 0.1205(5) -0.0931(4) 0.1759(4) 0.059(2) Uani d . 1.00 .
C(81) 0.897(2) 0.142(2) 0.506(2) 0.34(2) Uani d . 1.00 .
C(82) 0.878(3) 0.151(2) 0.415(3) 0.32(2) Uani d . 1.00 .
C(83) 0.860(3) 0.182(3) 0.289(2) 0.40(3) Uani d . 1.00 .
C(84) 0.803(3) 0.199(3) 0.230(2) 0.36(2) Uani d . 1.00 .
C(85) 0.210(4) 0.048(2) 0.707(2) 0.51(5) Uani d . 1.00 .
C(86) 0.227(3) 0.063(3) 0.646(4) 0.39(3) Uani d . 1.00 .
C(87) 0.169(4) 0.090(2) 0.508(2) 0.40(3) Uani d . 1.00 .
C(88) 0.119(4) 0.044(3) 0.459(2) 0.48(4) Uani d . 1.00 .
B(1) 0.3096(5) -0.0849(4) 0.0815(4) 0.045(2) Uani d . 1.00 .
H(1) 0.3052 -0.1093 0.0385 0.0553 Uani d . 1.00 .
H(2) 0.2664 -0.0085 0.4023 0.0747 Uani d . 1.00 .
H(3) 0.2867 -0.0785 0.3770 0.0747 Uani d . 1.00 .
H(4) 0.4116 -0.0417 0.4435 0.0767 Uani d . 1.00 .
H(5) 0.3873 0.0349 0.4256 0.0767 Uani d . 1.00 .
H(6) 0.2681 -0.2760 0.1936 0.0729 Uani d . 1.00 .
H(7) 0.3478 -0.1447 0.3410 0.0739 Uani d . 1.00 .
H(8) 0.3787 -0.2845 0.3249 0.0824 Uani d . 1.00 .
H(9) 0.4139 -0.2446 0.3994 0.0824 Uani d . 1.00 .
H(10) 0.4440 -0.2263 0.3392 0.0824 Uani d . 1.00 .
H(11) 0.2123 -0.1791 0.3114 0.0799 Uani d . 1.00 .
H(12) 0.2725 -0.2201 0.3802 0.0799 Uani d . 1.00 .
H(13) 0.2352 -0.2554 0.3030 0.0799 Uani d . 1.00 .
H(14) 0.2689 -0.2177 0.0185 0.0827 Uani d . 1.00 .
H(15) 0.1464 -0.1608 -0.0025 0.0813 Uani d . 1.00 .
H(16) 0.1128 -0.2282 0.0175 0.0813 Uani d . 1.00 .
H(17) 0.1310 -0.2263 -0.0518 0.0813 Uani d . 1.00 .
H(18) 0.2160 -0.3275 0.0801 0.0897 Uani d . 1.00 .
H(19) 0.2982 -0.3256 0.0708 0.0897 Uani d . 1.00 .
H(20) 0.2139 -0.3316 0.0018 0.0897 Uani d . 1.00 .
H(21) 0.5639 0.0010 0.1335 0.0711 Uani d . 1.00 .
H(22) 0.4951 0.0982 0.2551 0.0753 Uani d . 1.00 .
H(23) 0.6256 0.0541 0.2746 0.0950 Uani d . 1.00 .
H(24) 0.6234 0.1340 0.2832 0.0950 Uani d . 1.00 .
H(25) 0.6222 0.1025 0.2113 0.0950 Uani d . 1.00 .
H(26) 0.4921 0.1971 0.1888 0.0910 Uani d . 1.00 .
H(27) 0.4166 0.1514 0.1404 0.0910 Uani d . 1.00 .
H(28) 0.4953 0.1524 0.1255 0.0910 Uani d . 1.00 .
H(29) 0.4151 -0.1208 0.0114 0.0833 Uani d . 1.00 .
H(30) 0.5867 -0.1056 0.0765 0.0950 Uani d . 1.00 .
H(31) 0.5271 -0.0620 0.0096 0.0950 Uani d . 1.00 .
H(32) 0.5356 -0.1413 0.0010 0.0950 Uani d . 1.00 .
H(33) 0.4349 -0.1905 0.1108 0.0905 Uani d . 1.00 .
H(34) 0.5299 -0.1867 0.1347 0.0905 Uani d . 1.00 .
H(35) 0.4727 -0.2217 0.0604 0.0905 Uani d . 1.00 .
H(36) 0.1070 0.0708 -0.0457 0.0674 Uani d . 1.00 .
H(37) 0.1550 0.0975 0.1519 0.0783 Uani d . 1.00 .
H(38) 0.1956 0.1875 0.0975 0.1007 Uani d . 1.00 .
H(39) 0.1124 0.2063 0.1007 0.1007 Uani d . 1.00 .
H(40) 0.1127 0.1810 0.0271 0.1007 Uani d . 1.00 .
H(41) 0.0103 0.1160 0.0898 0.0925 Uani d . 1.00 .
H(42) 0.0311 0.0380 0.0869 0.0925 Uani d . 1.00 .
H(43) 0.0113 0.0851 0.0184 0.0925 Uani d . 1.00 .
H(44) 0.2065 -0.0840 -0.0762 0.0780 Uani d . 1.00 .
H(45) 0.1118 0.0305 -0.1496 0.1019 Uani d . 1.00 .
H(46) 0.0787 -0.0438 -0.1484 0.1019 Uani d . 1.00 .
H(47) 0.1317 -0.0292 -0.1916 0.1019 Uani d . 1.00 .
H(48) 0.3260 -0.0189 -0.0434 0.0763 Uani d . 1.00 .
H(49) 0.2740 0.0414 -0.0930 0.0763 Uani d . 1.00 .
H(50) 0.2815 -0.0284 -0.1285 0.0763 Uani d . 1.00 .
H(51) 0.4857 -0.0982 0.2535 0.0773 Uani d . 1.00 .
H(52) 0.5891 -0.1791 0.2839 0.0960 Uani d . 1.00 .
H(53) 0.6545 -0.2237 0.4040 0.1077 Uani d . 1.00 .
H(54) 0.6207 -0.1779 0.4967 0.1006 Uani d . 1.00 .
H(55) 0.5218 -0.0925 0.4678 0.0890 Uani d . 1.00 .
H(56) 0.6045 -0.0027 0.3959 0.0971 Uani d . 1.00 .
H(57) 0.7039 0.0850 0.4573 0.1171 Uani d . 1.00 .
H(58) 0.6590 0.1949 0.4730 0.1182 Uani d . 1.00 .
H(59) 0.5225 0.2183 0.4329 0.1028 Uani d . 1.00 .
H(60) 0.4195 0.1332 0.3703 0.0906 Uani d . 1.00 .
H(61) 0.2925 0.1207 0.3597 0.1047 Uani d . 1.00 .
H(62) 0.2322 0.2222 0.3822 0.1124 Uani d . 1.00 .
H(63) 0.0897 0.2375 0.3207 0.1043 Uani d . 1.00 .
H(64) 0.0065 0.1530 0.2429 0.0993 Uani d . 1.00 .
H(65) 0.0674 0.0512 0.2216 0.0871 Uani d . 1.00 .
H(66) 0.1253 -0.0550 0.3345 0.0926 Uani d . 1.00 .
H(67) 0.0136 -0.1320 0.2952 0.1019 Uani d . 1.00 .
H(68) -0.0289 -0.1869 0.1809 0.1066 Uani d . 1.00 .
H(69) 0.0393 -0.1610 0.1072 0.0935 Uani d . 1.00 .
H(70) 0.1473 -0.0823 0.1442 0.0748 Uani d . 1.00 .
loop_
_atom_type_symbol
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru 0 4 -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P 0 8 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N 0 24 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
C 0 244 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H 0 360 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
B 0 4 0.001 0.001
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl 0 4 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O 0 8 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl(1) Ru(1) P(1) 90.5(1) 1_555 1_555 1_555 yes
Cl(1) Ru(1) P(2) 91.9(1) 1_555 1_555 1_555 yes
Cl(1) Ru(1) N(11) 173.2(2) 1_555 1_555 1_555 yes
Cl(1) Ru(1) N(21) 88.6(3) 1_555 1_555 1_555 yes
Cl(1) Ru(1) N(31) 85.9(3) 1_555 1_555 1_555 yes
P(1) Ru(1) P(2) 85.3(1) 1_555 1_555 1_555 yes
P(1) Ru(1) N(11) 93.3(2) 1_555 1_555 1_555 yes
P(1) Ru(1) N(21) 179.1(3) 1_555 1_555 1_555 yes
P(1) Ru(1) N(31) 98.3(2) 1_555 1_555 1_555 yes
P(2) Ru(1) N(11) 93.9(2) 1_555 1_555 1_555 yes
P(2) Ru(1) N(21) 95.0(2) 1_555 1_555 1_555 yes
P(2) Ru(1) N(31) 175.8(2) 1_555 1_555 1_555 yes
N(11) Ru(1) N(21) 87.5(3) 1_555 1_555 1_555 yes
N(11) Ru(1) N(31) 88.0(3) 1_555 1_555 1_555 yes
N(21) Ru(1) N(31) 81.4(3) 1_555 1_555 1_555 yes
Ru(1) P(1) C(1) 110.5(4) 1_555 1_555 1_555 yes
Ru(1) P(1) C(61) 123.1(4) 1_555 1_555 1_555 yes
Ru(1) P(1) C(71) 119.3(4) 1_555 1_555 1_555 yes
C(1) P(1) C(61) 100.5(5) 1_555 1_555 1_555 yes
C(1) P(1) C(71) 102.1(6) 1_555 1_555 1_555 yes
C(61) P(1) C(71) 98.0(6) 1_555 1_555 1_555 yes
Ru(1) P(2) C(2) 110.9(3) 1_555 1_555 1_555 yes
Ru(1) P(2) C(41) 118.2(4) 1_555 1_555 1_555 yes
Ru(1) P(2) C(51) 123.7(4) 1_555 1_555 1_555 yes
C(2) P(2) C(41) 105.4(5) 1_555 1_555 1_555 yes
C(2) P(2) C(51) 98.3(5) 1_555 1_555 1_555 yes
C(41) P(2) C(51) 97.2(6) 1_555 1_555 1_555 yes
C(82) O(2) C(83) 112(6) 1_555 1_555 1_555 yes
C(86) O(3) C(87) 127(4) 1_555 1_555 1_555 yes
Ru(1) N(11) N(12) 110.9(6) 1_555 1_555 1_555 yes
Ru(1) N(11) C(11) 140.9(7) 1_555 1_555 1_555 yes
N(12) N(11) C(11) 106.3(8) 1_555 1_555 1_555 yes
N(11) N(12) C(13) 110.4(9) 1_555 1_555 1_555 yes
N(11) N(12) B(1) 121.5(9) 1_555 1_555 1_555 yes
C(13) N(12) B(1) 126.7(9) 1_555 1_555 1_555 yes
Ru(1) N(21) N(22) 113.3(7) 1_555 1_555 1_555 yes
Ru(1) N(21) C(21) 137.7(7) 1_555 1_555 1_555 yes
N(22) N(21) C(21) 106.6(8) 1_555 1_555 1_555 yes
N(21) N(22) C(23) 111.4(8) 1_555 1_555 1_555 yes
N(21) N(22) B(1) 118.5(9) 1_555 1_555 1_555 yes
C(23) N(22) B(1) 126.9(9) 1_555 1_555 1_555 yes
Ru(1) N(31) N(32) 114.3(6) 1_555 1_555 1_555 yes
Ru(1) N(31) C(31) 139.3(8) 1_555 1_555 1_555 yes
N(32) N(31) C(31) 104.9(8) 1_555 1_555 1_555 yes
N(31) N(32) C(33) 110.2(8) 1_555 1_555 1_555 yes
N(31) N(32) B(1) 120.5(8) 1_555 1_555 1_555 yes
C(33) N(32) B(1) 129.2(10) 1_555 1_555 1_555 yes
P(1) C(1) C(2) 112.2(7) 1_555 1_555 1_555 yes
P(1) C(1) H(1) 109.6(9) 1_555 1_555 1_555 no
P(1) C(1) H(2) 111.1(8) 1_555 1_555 1_555 no
C(2) C(1) H(1) 107.8(10) 1_555 1_555 1_555 no
C(2) C(1) H(2) 107(1) 1_555 1_555 1_555 no
H(1) C(1) H(2) 108(1) 1_555 1_555 1_555 no
P(2) C(2) C(1) 113.2(7) 1_555 1_555 1_555 yes
P(2) C(2) H(3) 109.3(8) 1_555 1_555 1_555 no
P(2) C(2) H(4) 106.5(8) 1_555 1_555 1_555 no
C(1) C(2) H(3) 111(1) 1_555 1_555 1_555 no
C(1) C(2) H(4) 108.1(10) 1_555 1_555 1_555 no
H(3) C(2) H(4) 108.6(10) 1_555 1_555 1_555 no
N(11) C(11) C(12) 110.5(9) 1_555 1_555 1_555 yes
N(11) C(11) C(14) 126.8(10) 1_555 1_555 1_555 yes
C(12) C(11) C(14) 122(1) 1_555 1_555 1_555 yes
C(11) C(12) C(13) 107.9(10) 1_555 1_555 1_555 yes
C(11) C(12) H(6) 129(1) 1_555 1_555 1_555 no
C(13) C(12) H(6) 122(1) 1_555 1_555 1_555 no
N(12) C(13) C(12) 104.4(9) 1_555 1_555 1_555 yes
N(12) C(13) C(17) 124(1) 1_555 1_555 1_555 yes
C(12) C(13) C(17) 131(1) 1_555 1_555 1_555 yes
C(11) C(14) C(15) 112(1) 1_555 1_555 1_555 yes
C(11) C(14) C(16) 109(1) 1_555 1_555 1_555 yes
C(11) C(14) H(7) 109(1) 1_555 1_555 1_555 no
C(15) C(14) C(16) 107(1) 1_555 1_555 1_555 yes
C(15) C(14) H(7) 108(1) 1_555 1_555 1_555 no
C(16) C(14) H(7) 108(1) 1_555 1_555 1_555 no
C(14) C(15) H(8) 110(1) 1_555 1_555 1_555 no
C(14) C(15) H(9) 109(1) 1_555 1_555 1_555 no
C(14) C(15) H(10) 115(1) 1_555 1_555 1_555 no
H(8) C(15) H(9) 104(1) 1_555 1_555 1_555 no
H(8) C(15) H(10) 110(1) 1_555 1_555 1_555 no
H(9) C(15) H(10) 106(1) 1_555 1_555 1_555 no
C(14) C(16) H(11) 111(1) 1_555 1_555 1_555 no
C(14) C(16) H(12) 110(1) 1_555 1_555 1_555 no
C(14) C(16) H(13) 108(1) 1_555 1_555 1_555 no
H(11) C(16) H(12) 112(1) 1_555 1_555 1_555 no
H(11) C(16) H(13) 106(1) 1_555 1_555 1_555 no
H(12) C(16) H(13) 106(1) 1_555 1_555 1_555 no
C(13) C(17) C(18) 109(1) 1_555 1_555 1_555 yes
C(13) C(17) C(19) 112(1) 1_555 1_555 1_555 yes
C(13) C(17) H(14) 109(1) 1_555 1_555 1_555 no
C(18) C(17) C(19) 110(1) 1_555 1_555 1_555 yes
C(18) C(17) H(14) 106(1) 1_555 1_555 1_555 no
C(19) C(17) H(14) 108(1) 1_555 1_555 1_555 no
C(17) C(18) H(15) 107(1) 1_555 1_555 1_555 no
C(17) C(18) H(16) 109(1) 1_555 1_555 1_555 no
C(17) C(18) H(17) 106(1) 1_555 1_555 1_555 no
H(15) C(18) H(16) 110(1) 1_555 1_555 1_555 no
H(15) C(18) H(17) 109(1) 1_555 1_555 1_555 no
H(16) C(18) H(17) 112(1) 1_555 1_555 1_555 no
C(17) C(19) H(18) 107(1) 1_555 1_555 1_555 no
C(17) C(19) H(19) 113(1) 1_555 1_555 1_555 no
C(17) C(19) H(20) 112(1) 1_555 1_555 1_555 no
H(18) C(19) H(19) 105(1) 1_555 1_555 1_555 no
H(18) C(19) H(20) 106(1) 1_555 1_555 1_555 no
H(19) C(19) H(20) 110(1) 1_555 1_555 1_555 no
N(21) C(21) C(22) 105.9(9) 1_555 1_555 1_555 yes
N(21) C(21) C(24) 124(1) 1_555 1_555 1_555 yes
C(22) C(21) C(24) 128(1) 1_555 1_555 1_555 yes
C(21) C(22) C(23) 108.6(10) 1_555 1_555 1_555 yes
C(21) C(22) H(21) 122(1) 1_555 1_555 1_555 no
C(23) C(22) H(21) 128(1) 1_555 1_555 1_555 no
N(22) C(23) C(22) 107.5(10) 1_555 1_555 1_555 yes
N(22) C(23) C(27) 123(1) 1_555 1_555 1_555 yes
C(22) C(23) C(27) 128(1) 1_555 1_555 1_555 yes
C(21) C(24) C(25) 109(1) 1_555 1_555 1_555 yes
C(21) C(24) C(26) 109.4(9) 1_555 1_555 1_555 yes
C(21) C(24) H(22) 107(1) 1_555 1_555 1_555 no
C(25) C(24) C(26) 110(1) 1_555 1_555 1_555 yes
C(25) C(24) H(22) 112(1) 1_555 1_555 1_555 no
C(26) C(24) H(22) 107(1) 1_555 1_555 1_555 no
C(24) C(25) H(23) 108(1) 1_555 1_555 1_555 no
C(24) C(25) H(24) 110(1) 1_555 1_555 1_555 no
C(24) C(25) H(25) 108(1) 1_555 1_555 1_555 no
H(23) C(25) H(24) 111(1) 1_555 1_555 1_555 no
H(23) C(25) H(25) 107(1) 1_555 1_555 1_555 no
H(24) C(25) H(25) 110(1) 1_555 1_555 1_555 no
C(24) C(26) H(26) 111(1) 1_555 1_555 1_555 no
C(24) C(26) H(27) 107(1) 1_555 1_555 1_555 no
C(24) C(26) H(28) 107(1) 1_555 1_555 1_555 no
H(26) C(26) H(27) 113(1) 1_555 1_555 1_555 no
H(26) C(26) H(28) 110(1) 1_555 1_555 1_555 no
H(27) C(26) H(28) 105(1) 1_555 1_555 1_555 no
C(23) C(27) C(28) 110(1) 1_555 1_555 1_555 yes
C(23) C(27) C(29) 107.7(10) 1_555 1_555 1_555 yes
C(23) C(27) H(29) 108(1) 1_555 1_555 1_555 no
C(28) C(27) C(29) 110(1) 1_555 1_555 1_555 yes
C(28) C(27) H(29) 111(1) 1_555 1_555 1_555 no
C(29) C(27) H(29) 107(1) 1_555 1_555 1_555 no
C(27) C(28) H(30) 111(1) 1_555 1_555 1_555 no
C(27) C(28) H(31) 109(1) 1_555 1_555 1_555 no
C(27) C(28) H(32) 109(1) 1_555 1_555 1_555 no
H(30) C(28) H(31) 107(1) 1_555 1_555 1_555 no
H(30) C(28) H(32) 110(1) 1_555 1_555 1_555 no
H(31) C(28) H(32) 108(1) 1_555 1_555 1_555 no
C(27) C(29) H(33) 109(1) 1_555 1_555 1_555 no
C(27) C(29) H(34) 106(1) 1_555 1_555 1_555 no
C(27) C(29) H(35) 110(1) 1_555 1_555 1_555 no
H(33) C(29) H(34) 107(1) 1_555 1_555 1_555 no
H(33) C(29) H(35) 112(1) 1_555 1_555 1_555 no
H(34) C(29) H(35) 109(1) 1_555 1_555 1_555 no
N(31) C(31) C(32) 110(1) 1_555 1_555 1_555 yes
N(31) C(31) C(34) 123.8(10) 1_555 1_555 1_555 yes
C(32) C(31) C(34) 125(1) 1_555 1_555 1_555 yes
C(31) C(32) C(33) 106.1(9) 1_555 1_555 1_555 yes
C(31) C(32) H(36) 126(1) 1_555 1_555 1_555 no
C(33) C(32) H(36) 127(1) 1_555 1_555 1_555 no
N(32) C(33) C(32) 107.9(9) 1_555 1_555 1_555 yes
N(32) C(33) C(37) 123(1) 1_555 1_555 1_555 yes
C(32) C(33) C(37) 128(1) 1_555 1_555 1_555 yes
C(31) C(34) C(35) 112(1) 1_555 1_555 1_555 yes
C(31) C(34) C(36) 108(1) 1_555 1_555 1_555 yes
C(31) C(34) H(37) 108(1) 1_555 1_555 1_555 no
C(35) C(34) C(36) 110(1) 1_555 1_555 1_555 yes
C(35) C(34) H(37) 105(1) 1_555 1_555 1_555 no
C(36) C(34) H(37) 111(1) 1_555 1_555 1_555 no
C(34) C(35) H(38) 110(1) 1_555 1_555 1_555 no
C(34) C(35) H(39) 106(1) 1_555 1_555 1_555 no
C(34) C(35) H(40) 112(1) 1_555 1_555 1_555 no
H(38) C(35) H(39) 105(1) 1_555 1_555 1_555 no
H(38) C(35) H(40) 111(1) 1_555 1_555 1_555 no
H(39) C(35) H(40) 109(1) 1_555 1_555 1_555 no
C(34) C(36) H(41) 109(1) 1_555 1_555 1_555 no
C(34) C(36) H(42) 112(1) 1_555 1_555 1_555 no
C(34) C(36) H(43) 108(1) 1_555 1_555 1_555 no
H(41) C(36) H(42) 111(1) 1_555 1_555 1_555 no
H(41) C(36) H(43) 104(1) 1_555 1_555 1_555 no
H(42) C(36) H(43) 111(1) 1_555 1_555 1_555 no
C(33) C(37) C(38) 110(1) 1_555 1_555 1_555 yes
C(33) C(37) C(39) 110.5(9) 1_555 1_555 1_555 yes
C(33) C(37) H(44) 107.9(10) 1_555 1_555 1_555 no
C(38) C(37) C(39) 111(1) 1_555 1_555 1_555 yes
C(38) C(37) H(44) 107(1) 1_555 1_555 1_555 no
C(39) C(37) H(44) 108(1) 1_555 1_555 1_555 no
C(37) C(38) H(45) 114(1) 1_555 1_555 1_555 no
C(37) C(38) H(46) 115(1) 1_555 1_555 1_555 no
C(37) C(38) H(47) 114(1) 1_555 1_555 1_555 no
H(45) C(38) H(46) 103(1) 1_555 1_555 1_555 no
H(45) C(38) H(47) 102(1) 1_555 1_555 1_555 no
H(46) C(38) H(47) 104(1) 1_555 1_555 1_555 no
C(37) C(39) H(48) 110(1) 1_555 1_555 1_555 no
C(37) C(39) H(49) 111(1) 1_555 1_555 1_555 no
C(37) C(39) H(50) 108(1) 1_555 1_555 1_555 no
H(48) C(39) H(49) 111(1) 1_555 1_555 1_555 no
H(48) C(39) H(50) 107(1) 1_555 1_555 1_555 no
H(49) C(39) H(50) 107(1) 1_555 1_555 1_555 no
P(2) C(41) C(42) 119.0(8) 1_555 1_555 1_555 yes
P(2) C(41) C(46) 122.4(10) 1_555 1_555 1_555 yes
C(42) C(41) C(46) 118(1) 1_555 1_555 1_555 yes
C(41) C(42) C(43) 119(1) 1_555 1_555 1_555 yes
C(41) C(42) H(51) 120(1) 1_555 1_555 1_555 no
C(43) C(42) H(51) 119(1) 1_555 1_555 1_555 no
C(42) C(43) C(44) 121(1) 1_555 1_555 1_555 yes
C(42) C(43) H(52) 117(1) 1_555 1_555 1_555 no
C(44) C(43) H(52) 119(1) 1_555 1_555 1_555 no
C(43) C(44) C(45) 121(1) 1_555 1_555 1_555 yes
C(43) C(44) H(53) 123(1) 1_555 1_555 1_555 no
C(45) C(44) H(53) 114(1) 1_555 1_555 1_555 no
C(44) C(45) C(46) 116(1) 1_555 1_555 1_555 yes
C(44) C(45) H(54) 125(1) 1_555 1_555 1_555 no
C(46) C(45) H(54) 118(1) 1_555 1_555 1_555 no
C(41) C(46) C(45) 122(1) 1_555 1_555 1_555 yes
C(41) C(46) H(55) 120(1) 1_555 1_555 1_555 no
C(45) C(46) H(55) 117(1) 1_555 1_555 1_555 no
P(2) C(51) C(52) 122(1) 1_555 1_555 1_555 yes
P(2) C(51) C(56) 119(1) 1_555 1_555 1_555 yes
C(52) C(51) C(56) 117(1) 1_555 1_555 1_555 yes
C(51) C(52) C(53) 121(1) 1_555 1_555 1_555 yes
C(51) C(52) H(56) 122(1) 1_555 1_555 1_555 no
C(53) C(52) H(56) 116(1) 1_555 1_555 1_555 no
C(52) C(53) C(54) 119(1) 1_555 1_555 1_555 yes
C(52) C(53) H(57) 126(1) 1_555 1_555 1_555 no
C(54) C(53) H(57) 114(1) 1_555 1_555 1_555 no
C(53) C(54) C(55) 119(1) 1_555 1_555 1_555 yes
C(53) C(54) H(58) 126(1) 1_555 1_555 1_555 no
C(55) C(54) H(58) 113(1) 1_555 1_555 1_555 no
C(54) C(55) C(56) 119(1) 1_555 1_555 1_555 yes
C(54) C(55) H(59) 119(1) 1_555 1_555 1_555 no
C(56) C(55) H(59) 120(1) 1_555 1_555 1_555 no
C(51) C(56) C(55) 121(1) 1_555 1_555 1_555 yes
C(51) C(56) H(60) 119(1) 1_555 1_555 1_555 no
C(55) C(56) H(60) 119(1) 1_555 1_555 1_555 no
P(1) C(61) C(62) 118(1) 1_555 1_555 1_555 yes
P(1) C(61) C(66) 123.7(10) 1_555 1_555 1_555 yes
C(62) C(61) C(66) 117(1) 1_555 1_555 1_555 yes
C(61) C(62) C(63) 123(1) 1_555 1_555 1_555 yes
C(61) C(62) H(61) 118(1) 1_555 1_555 1_555 no
C(63) C(62) H(61) 118(1) 1_555 1_555 1_555 no
C(62) C(63) C(64) 116(1) 1_555 1_555 1_555 yes
C(62) C(63) H(62) 126(1) 1_555 1_555 1_555 no
C(64) C(63) H(62) 116(1) 1_555 1_555 1_555 no
C(63) C(64) C(65) 121(1) 1_555 1_555 1_555 yes
C(63) C(64) H(63) 116(1) 1_555 1_555 1_555 no
C(65) C(64) H(63) 121(1) 1_555 1_555 1_555 no
C(64) C(65) C(66) 121(1) 1_555 1_555 1_555 yes
C(64) C(65) H(64) 122(1) 1_555 1_555 1_555 no
C(66) C(65) H(64) 116(1) 1_555 1_555 1_555 no
C(61) C(66) C(65) 119(1) 1_555 1_555 1_555 yes
C(61) C(66) H(65) 120(1) 1_555 1_555 1_555 no
C(65) C(66) H(65) 119(1) 1_555 1_555 1_555 no
P(1) C(71) C(72) 118.3(9) 1_555 1_555 1_555 yes
P(1) C(71) C(76) 120.9(10) 1_555 1_555 1_555 yes
C(72) C(71) C(76) 120(1) 1_555 1_555 1_555 yes
C(71) C(72) C(73) 119(1) 1_555 1_555 1_555 yes
C(71) C(72) H(66) 121(1) 1_555 1_555 1_555 no
C(73) C(72) H(66) 118(1) 1_555 1_555 1_555 no
C(72) C(73) C(74) 119(1) 1_555 1_555 1_555 yes
C(72) C(73) H(67) 119(1) 1_555 1_555 1_555 no
C(74) C(73) H(67) 120(1) 1_555 1_555 1_555 no
C(73) C(74) C(75) 121(1) 1_555 1_555 1_555 yes
C(73) C(74) H(68) 119(1) 1_555 1_555 1_555 no
C(75) C(74) H(68) 119(1) 1_555 1_555 1_555 no
C(74) C(75) C(76) 119(1) 1_555 1_555 1_555 yes
C(74) C(75) H(69) 120(1) 1_555 1_555 1_555 no
C(76) C(75) H(69) 119(1) 1_555 1_555 1_555 no
C(71) C(76) C(75) 120(1) 1_555 1_555 1_555 yes
C(71) C(76) H(70) 120(1) 1_555 1_555 1_555 no
C(75) C(76) H(70) 119(1) 1_555 1_555 1_555 no
C(82) C(81) H(71) 105(3) 1_555 1_555 1_555 no
C(82) C(81) H(72) 108(3) 1_555 1_555 1_555 no
C(82) C(81) H(73) 112(3) 1_555 1_555 1_555 no
H(71) C(81) H(72) 112(4) 1_555 1_555 1_555 no
H(71) C(81) H(73) 106(3) 1_555 1_555 1_555 no
H(72) C(81) H(73) 110(3) 1_555 1_555 1_555 no
O(2) C(82) C(81) 164(3) 1_555 1_555 1_555 yes
O(2) C(82) H(74) 80(2) 1_555 1_555 1_555 no
O(2) C(82) H(75) 76(2) 1_555 1_555 1_555 no
C(81) C(82) H(74) 90(2) 1_555 1_555 1_555 no
C(81) C(82) H(75) 92(2) 1_555 1_555 1_555 no
H(74) C(82) H(75) 94(2) 1_555 1_555 1_555 no
O(2) C(83) C(84) 96(6) 1_555 1_555 1_555 yes
O(2) C(83) H(76) 100(6) 1_555 1_555 1_555 no
O(2) C(83) H(77) 138(9) 1_555 1_555 1_555 no
C(84) C(83) H(76) 72(4) 1_555 1_555 1_555 no
C(84) C(83) H(77) 82(6) 1_555 1_555 1_555 no
H(76) C(83) H(77) 118(8) 1_555 1_555 1_555 no
C(83) C(84) H(78) 130(4) 1_555 1_555 1_555 no
C(83) C(84) H(79) 110(4) 1_555 1_555 1_555 no
C(83) C(84) H(80) 115(4) 1_555 1_555 1_555 no
H(78) C(84) H(79) 96(2) 1_555 1_555 1_555 no
H(78) C(84) H(80) 101(3) 1_555 1_555 1_555 no
H(79) C(84) H(80) 96(2) 1_555 1_555 1_555 no
C(86) C(85) H(81) 108(5) 1_555 1_555 1_555 no
C(86) C(85) H(82) 104(4) 1_555 1_555 1_555 no
C(86) C(85) H(83) 131(6) 1_555 1_555 1_555 no
H(81) C(85) H(82) 97(4) 1_555 1_555 1_555 no
H(81) C(85) H(83) 107(4) 1_555 1_555 1_555 no
H(82) C(85) H(83) 103(4) 1_555 1_555 1_555 no
O(3) C(86) C(85) 113(6) 1_555 1_555 1_555 yes
O(3) C(86) H(84) 123(5) 1_555 1_555 1_555 no
O(3) C(86) H(85) 121(5) 1_555 1_555 1_555 no
C(85) C(86) H(84) 101(5) 1_555 1_555 1_555 no
C(85) C(86) H(85) 98(5) 1_555 1_555 1_555 no
H(84) C(86) H(85) 92(4) 1_555 1_555 1_555 no
O(3) C(87) C(88) 104(4) 1_555 1_555 1_555 yes
O(3) C(87) H(86) 110(3) 1_555 1_555 1_555 no
O(3) C(87) H(87) 111(3) 1_555 1_555 1_555 no
C(88) C(87) H(86) 119(5) 1_555 1_555 1_555 no
C(88) C(87) H(87) 115(5) 1_555 1_555 1_555 no
H(86) C(87) H(87) 95(3) 1_555 1_555 1_555 no
C(87) C(88) H(88) 93(6) 1_555 1_555 1_555 no
C(87) C(88) H(89) 96(6) 1_555 1_555 1_555 no
C(87) C(88) H(90) 97(6) 1_555 1_555 1_555 no
H(88) C(88) H(89) 112(7) 1_555 1_555 1_555 no
H(88) C(88) H(90) 124(8) 1_555 1_555 1_555 no
H(89) C(88) H(90) 120(8) 1_555 1_555 1_555 no
N(12) B(1) N(22) 110.0(9) 1_555 1_555 1_555 yes
N(12) B(1) N(32) 109.0(9) 1_555 1_555 1_555 yes
N(12) B(1) H(5) 110(1) 1_555 1_555 1_555 no
N(22) B(1) N(32) 110.2(9) 1_555 1_555 1_555 yes
N(22) B(1) H(5) 108(1) 1_555 1_555 1_555 no
N(32) B(1) H(5) 109(1) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) Cl(1) 2.359(4) 1_555 1_555 yes
Ru(1) P(1) 2.285(3) 1_555 1_555 yes
Ru(1) P(2) 2.279(3) 1_555 1_555 yes
Ru(1) N(11) 2.265(9) 1_555 1_555 yes
Ru(1) N(21) 2.217(8) 1_555 1_555 yes
Ru(1) N(31) 2.230(8) 1_555 1_555 yes
P(1) C(1) 1.83(1) 1_555 1_555 yes
P(1) C(61) 1.84(1) 1_555 1_555 yes
P(1) C(71) 1.85(1) 1_555 1_555 yes
P(2) C(2) 1.85(1) 1_555 1_555 yes
P(2) C(41) 1.83(1) 1_555 1_555 yes
P(2) C(51) 1.85(1) 1_555 1_555 yes
O(2) C(82) 1.41(4) 1_555 1_555 yes
O(2) C(83) 1.19(7) 1_555 1_555 yes
O(3) C(86) 1.34(5) 1_555 1_555 yes
O(3) C(87) 1.58(4) 1_555 1_555 yes
N(11) N(12) 1.38(1) 1_555 1_555 yes
N(11) C(11) 1.35(1) 1_555 1_555 yes
N(12) C(13) 1.37(1) 1_555 1_555 yes
N(12) B(1) 1.52(1) 1_555 1_555 yes
N(21) N(22) 1.36(1) 1_555 1_555 yes
N(21) C(21) 1.38(1) 1_555 1_555 yes
N(22) C(23) 1.34(1) 1_555 1_555 yes
N(22) B(1) 1.54(1) 1_555 1_555 yes
N(31) N(32) 1.38(1) 1_555 1_555 yes
N(31) C(31) 1.34(1) 1_555 1_555 yes
N(32) C(33) 1.31(1) 1_555 1_555 yes
N(32) B(1) 1.52(2) 1_555 1_555 yes
C(1) C(2) 1.54(1) 1_555 1_555 yes
C(11) C(12) 1.34(1) 1_555 1_555 yes
C(11) C(14) 1.48(1) 1_555 1_555 yes
C(12) C(13) 1.43(1) 1_555 1_555 yes
C(13) C(17) 1.48(1) 1_555 1_555 yes
C(14) C(15) 1.53(2) 1_555 1_555 yes
C(14) C(16) 1.54(2) 1_555 1_555 yes
C(17) C(18) 1.55(2) 1_555 1_555 yes
C(17) C(19) 1.52(2) 1_555 1_555 yes
C(21) C(22) 1.42(1) 1_555 1_555 yes
C(21) C(24) 1.49(1) 1_555 1_555 yes
C(22) C(23) 1.34(1) 1_555 1_555 yes
C(23) C(27) 1.52(1) 1_555 1_555 yes
C(24) C(25) 1.51(2) 1_555 1_555 yes
C(24) C(26) 1.58(2) 1_555 1_555 yes
C(27) C(28) 1.51(2) 1_555 1_555 yes
C(27) C(29) 1.55(2) 1_555 1_555 yes
C(31) C(32) 1.35(1) 1_555 1_555 yes
C(31) C(34) 1.50(1) 1_555 1_555 yes
C(32) C(33) 1.38(1) 1_555 1_555 yes
C(33) C(37) 1.54(1) 1_555 1_555 yes
C(34) C(35) 1.53(2) 1_555 1_555 yes
C(34) C(36) 1.55(2) 1_555 1_555 yes
C(37) C(38) 1.48(2) 1_555 1_555 yes
C(37) C(39) 1.50(1) 1_555 1_555 yes
C(41) C(42) 1.43(1) 1_555 1_555 yes
C(41) C(46) 1.36(1) 1_555 1_555 yes
C(42) C(43) 1.37(2) 1_555 1_555 yes
C(43) C(44) 1.34(2) 1_555 1_555 yes
C(44) C(45) 1.41(2) 1_555 1_555 yes
C(45) C(46) 1.42(2) 1_555 1_555 yes
C(51) C(52) 1.35(2) 1_555 1_555 yes
C(51) C(56) 1.39(2) 1_555 1_555 yes
C(52) C(53) 1.41(2) 1_555 1_555 yes
C(53) C(54) 1.38(2) 1_555 1_555 yes
C(54) C(55) 1.36(2) 1_555 1_555 yes
C(55) C(56) 1.41(2) 1_555 1_555 yes
C(61) C(62) 1.39(2) 1_555 1_555 yes
C(61) C(66) 1.38(2) 1_555 1_555 yes
C(62) C(63) 1.41(2) 1_555 1_555 yes
C(63) C(64) 1.41(2) 1_555 1_555 yes
C(64) C(65) 1.32(2) 1_555 1_555 yes
C(65) C(66) 1.44(2) 1_555 1_555 yes
C(71) C(72) 1.39(2) 1_555 1_555 yes
C(71) C(76) 1.38(1) 1_555 1_555 yes
C(72) C(73) 1.38(2) 1_555 1_555 yes
C(73) C(74) 1.38(2) 1_555 1_555 yes
C(74) C(75) 1.38(2) 1_555 1_555 yes
C(75) C(76) 1.38(2) 1_555 1_555 yes
C(81) C(82) 1.78(4) 1_555 1_555 yes
C(83) C(84) 1.47(7) 1_555 1_555 yes
C(85) C(86) 1.37(6) 1_555 1_555 yes
C(87) C(88) 1.41(8) 1_555 1_555 yes
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
Cl(1) C(84) 3.56(4) 1_555 4_455 ?
C(81) C(88) 3.51(7) 1_555 3_656 ?
