#------------------------------------------------------------------------------
#$Date: 2025-08-21 00:21:57 +0300 (Thu, 21 Aug 2025) $
#$Revision: 301837 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/91/4319115.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_4319115
loop_
_publ_author_name
'Munetaka Akita'
'Yoshiaki Takahashi'
'Shiro Hikichi'
'Yoshihiko Moro-oka'
_publ_section_title
;
 Synthesis and Dehydrative Condensation of Monomeric Hydroxoruthenium
 Complexes with Hydrotris(3,5-diisopropylpyrazolyl)borate Ligand,
 TpiPr2Ru(L2)-OH (L2= dppe, bipy)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              169
_journal_page_last               172
_journal_paper_doi               10.1021/ic000520v
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C68 H92 B Cl N6 O5 P2 Ru'
_chemical_formula_weight         1282.75
_chemical_name_common            'compound 4b'
_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
_cell_angle_alpha                91.69(4)
_cell_angle_beta                 115.78(3)
_cell_angle_gamma                100.60(4)
_cell_formula_units_Z            2
_cell_length_a                   16.230(5)
_cell_length_b                   16.205(4)
_cell_length_c                   15.454(9)
_cell_measurement_temperature    213(2)
_cell_volume                     3570(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6273
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.351
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1356
_refine_diff_density_max         0.670
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.473
_refine_ls_goodness_of_fit_obs   1.523
_refine_ls_matrix_type           full
_refine_ls_number_parameters     752
_refine_ls_number_reflns         6273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.473
_refine_ls_restrained_S_obs      1.523
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_obs          0.0660
_refine_ls_shift/esd_max         0.179
_refine_ls_shift/esd_mean        0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2022
_refine_ls_wR_factor_obs         0.1935
_reflns_number_observed          5454
_reflns_number_total             6273
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000520v_2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3569.6(25)
_cod_database_code               4319115
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru1 Ru -0.24260(5) 0.24459(3) 0.16987(5) 0.0213(2) Uani 1 d . .
Cl1 Cl -0.2806(2) -0.3228(2) -0.2237(3) 0.0629(13) Uani 1 d . .
P1 P -0.2956(2) 0.16026(11) 0.2581(2) 0.0266(7) Uani 1 d . .
P2 P -0.39170(14) 0.19906(11) 0.0473(2) 0.0247(7) Uani 1 d . .
O1 O -0.1850(5) 0.1491(4) 0.1322(6) 0.033(2) Uani 1 d . .
O2 O -0.1832(5) 0.0180(4) 0.0440(6) 0.050(3) Uani 1 d . .
O3 O -0.3068(5) -0.0894(4) 0.0052(6) 0.041(3) Uani 1 d . .
O81 O -0.0985(26) 0.8032(12) 0.1542(22) 0.261(29) Uani 1 d . .
O91 O -0.4401(22) -0.0965(14) -0.4451(22) 0.193(8) Uiso 1 d . .
N11 N -0.2736(5) 0.3563(3) 0.2213(5) 0.021(2) Uani 1 d . .
N12 N -0.1979(5) 0.4258(3) 0.2541(5) 0.025(2) Uani 1 d . .
N21 N -0.1886(6) 0.3213(4) 0.0800(6) 0.030(3) Uani 1 d . .
N22 N -0.1618(5) 0.4059(3) 0.1150(5) 0.025(2) Uani 1 d . .
N31 N -0.0971(4) 0.2878(3) 0.2771(5) 0.020(2) Uani 1 d . .
N32 N -0.0562(5) 0.3707(3) 0.2765(5) 0.023(2) Uani 1 d . .
C1 C -0.4243(7) 0.1215(5) 0.1936(8) 0.034(3) Uani 1 d . .
C2 C -0.4582(7) 0.1142(4) 0.0830(7) 0.034(3) Uani 1 d . .
C3 C -0.2348(7) -0.0558(5) 0.0013(9) 0.038(3) Uani 1 d . .
C4 C -0.1992(8) -0.1028(5) -0.0576(9) 0.041(4) Uani 1 d . .
C5 C -0.2485(7) -0.1798(5) -0.1060(8) 0.042(4) Uani 1 d . .
C6 C -0.2163(7) -0.2219(5) -0.1605(9) 0.040(4) Uani 1 d . .
C7 C -0.1330(9) -0.1871(7) -0.1649(11) 0.063(6) Uani 1 d . .
C8 C -0.0848(8) -0.1098(7) -0.1184(12) 0.059(5) Uani 1 d . .
C9 C -0.1208(8) -0.0681(6) -0.0625(10) 0.044(4) Uani 1 d . .
C11 C -0.3380(6) 0.3800(4) 0.2445(8) 0.033(3) Uani 1 d . .
C12 C -0.3024(6) 0.4656(5) 0.2891(7) 0.030(3) Uani 1 d . .
C13 C -0.2166(7) 0.4919(5) 0.2947(7) 0.029(3) Uani 1 d . .
C14 C -0.4335(6) 0.3345(4) 0.2210(7) 0.029(3) Uani 1 d . .
C15 C -0.5057(6) 0.3854(5) 0.1601(8) 0.042(4) Uani 1 d . .
H15A H -0.4989(37) 0.4357(26) 0.1992(16) 0.042 Uiso 1 calc R .
H15B H -0.5679(6) 0.3515(19) 0.1375(46) 0.042 Uiso 1 calc R .
H15C H -0.4952(31) 0.4008(38) 0.1056(30) 0.042 Uiso 1 calc R .
C16 C -0.4458(9) 0.3212(6) 0.3125(10) 0.048(4) Uani 1 d . .
H16A H -0.4436(38) 0.3746(8) 0.3428(22) 0.048 Uiso 1 calc R .
H16B H -0.3962(21) 0.2968(30) 0.3564(18) 0.048 Uiso 1 calc R .
H16C H -0.5051(17) 0.2837(26) 0.2956(10) 0.048 Uiso 1 calc R .
C17 C -0.1501(6) 0.5768(4) 0.3332(7) 0.030(3) Uani 1 d . .
C18 C -0.0634(7) 0.5729(6) 0.4257(7) 0.040(4) Uani 1 d . .
H18A H -0.0819(8) 0.5536(40) 0.4740(16) 0.040 Uiso 1 calc R .
H18B H -0.0230(24) 0.6283(12) 0.4487(29) 0.040 Uiso 1 calc R .
H18C H -0.0304(27) 0.5345(35) 0.4127(12) 0.040 Uiso 1 calc R .
C19 C -0.2022(7) 0.6419(5) 0.3490(8) 0.045(4) Uani 1 d . .
H19A H -0.1602(16) 0.6964(9) 0.3725(47) 0.045 Uiso 1 calc R .
H19B H -0.2242(41) 0.6248(22) 0.3956(37) 0.045 Uiso 1 calc R .
H19C H -0.2546(30) 0.6449(32) 0.2887(13) 0.045 Uiso 1 calc R .
C21 C -0.1923(7) 0.3168(5) -0.0063(7) 0.028(3) Uani 1 d . .
C22 C -0.1719(8) 0.3976(5) -0.0314(7) 0.038(4) Uani 1 d . .
C23 C -0.1541(6) 0.4526(5) 0.0471(7) 0.026(3) Uani 1 d . .
C24 C -0.2013(8) 0.2346(5) -0.0634(8) 0.041(4) Uani 1 d . .
C25 C -0.1058(9) 0.2138(6) -0.0305(11) 0.053(4) Uani 1 d . .
H25A H -0.0762(22) 0.2155(44) 0.0387(13) 0.053 Uiso 1 calc R .
H25B H -0.0677(20) 0.2545(29) -0.0495(45) 0.053 Uiso 1 calc R .
H25C H -0.1128(10) 0.1583(21) -0.0598(45) 0.053 Uiso 1 calc R .
C26 C -0.2425(13) 0.2409(7) -0.1722(10) 0.064(5) Uani 1 d . .
H26A H -0.1980(19) 0.2793(38) -0.1855(11) 0.064 Uiso 1 calc R .
H26B H -0.2992(25) 0.2614(43) -0.1926(15) 0.064 Uiso 1 calc R .
H26C H -0.2561(55) 0.1860(12) -0.2068(10) 0.064 Uiso 1 calc R .
C27 C -0.1356(7) 0.5487(4) 0.0601(8) 0.037(3) Uani 1 d . .
C28 C -0.2256(9) 0.5758(6) 0.0469(11) 0.054(4) Uani 1 d . .
H28A H -0.2117(12) 0.6355(10) 0.0667(50) 0.054 Uiso 1 calc R .
H28B H -0.2506(27) 0.5456(32) 0.0857(37) 0.054 Uiso 1 calc R .
H28C H -0.2708(19) 0.5634(39) -0.0200(12) 0.054 Uiso 1 calc R .
C29 C -0.1001(11) 0.5867(6) -0.0072(11) 0.056(5) Uani 1 d . .
H29A H -0.0417(20) 0.5716(28) 0.0054(27) 0.056 Uiso 1 calc R .
H29B H -0.0905(38) 0.6472(6) 0.0024(29) 0.056 Uiso 1 calc R .
H29C H -0.1451(18) 0.5659(27) -0.0729(11) 0.056 Uiso 1 calc R .
C31 C -0.0229(6) 0.2516(4) 0.3282(7) 0.028(3) Uani 1 d . .
C32 C 0.0610(6) 0.3085(5) 0.3571(7) 0.035(3) Uani 1 d . .
C33 C 0.0394(6) 0.3837(5) 0.3238(8) 0.033(3) Uani 1 d . .
C34 C -0.0364(6) 0.1636(5) 0.3538(8) 0.034(3) Uani 1 d . .
C35 C -0.0035(10) 0.1657(6) 0.4618(8) 0.052(5) Uani 1 d . .
H35A H -0.0121(43) 0.1089(6) 0.4777(9) 0.052 Uiso 1 calc R .
H35B H -0.0392(29) 0.1966(35) 0.4810(11) 0.052 Uiso 1 calc R .
H35C H 0.0617(13) 0.1930(35) 0.4954(8) 0.052 Uiso 1 calc R .
C36 C 0.0130(8) 0.1080(6) 0.3197(9) 0.050(4) Uani 1 d . .
H36A H -0.0121(34) 0.1040(34) 0.2505(10) 0.050 Uiso 1 calc R .
H36B H 0.0031(38) 0.0526(13) 0.3386(41) 0.050 Uiso 1 calc R .
H36C H 0.0790(11) 0.1326(22) 0.3487(39) 0.050 Uiso 1 calc R .
C37 C 0.1012(7) 0.4644(5) 0.3291(8) 0.033(3) Uani 1 d . .
C38 C 0.1031(9) 0.4764(7) 0.2334(10) 0.053(5) Uani 1 d . .
H38A H 0.1389(34) 0.5319(16) 0.2375(16) 0.053 Uiso 1 calc R .
H38B H 0.0401(9) 0.4703(36) 0.1834(12) 0.053 Uiso 1 calc R .
H38C H 0.1314(39) 0.4346(25) 0.2184(23) 0.053 Uiso 1 calc R .
C39 C 0.2007(7) 0.4718(7) 0.4055(10) 0.049(4) Uani 1 d . .
H39A H 0.2010(8) 0.4639(45) 0.4669(13) 0.049 Uiso 1 calc R .
H39B H 0.2374(14) 0.5268(21) 0.4097(41) 0.049 Uiso 1 calc R .
H39C H 0.2271(20) 0.4293(35) 0.3885(29) 0.049 Uiso 1 calc R .
C41 C -0.2614(6) 0.0584(4) 0.2852(7) 0.031(3) Uani 1 d . .
C42 C -0.2184(8) 0.0378(5) 0.3811(8) 0.046(4) Uani 1 d . .
C43 C -0.1948(9) -0.0405(6) 0.3990(9) 0.057(5) Uani 1 d . .
C44 C -0.2169(10) -0.1000(6) 0.3205(9) 0.057(5) Uani 1 d . .
C45 C -0.2587(8) -0.0815(5) 0.2287(8) 0.045(4) Uani 1 d . .
C46 C -0.2794(7) -0.0022(5) 0.2099(8) 0.043(4) Uani 1 d . .
C51 C -0.2771(6) 0.2046(4) 0.3769(7) 0.029(3) Uani 1 d . .
C52 C -0.2098(8) 0.2770(5) 0.4254(7) 0.037(3) Uani 1 d . .
C53 C -0.1964(8) 0.3118(6) 0.5124(10) 0.043(4) Uani 1 d . .
C54 C -0.2457(12) 0.2756(7) 0.5536(9) 0.068(7) Uani 1 d . .
C55 C -0.3174(10) 0.1995(7) 0.5106(9) 0.052(4) Uani 1 d . .
C56 C -0.3292(8) 0.1660(5) 0.4209(9) 0.044(4) Uani 1 d . .
C61 C -0.4157(6) 0.1466(5) -0.0715(7) 0.029(3) Uani 1 d . .
C62 C -0.3834(6) 0.0726(4) -0.0763(8) 0.033(3) Uani 1 d . .
C63 C -0.3971(8) 0.0335(5) -0.1612(8) 0.043(4) Uani 1 d . .
C64 C -0.4464(9) 0.0640(6) -0.2476(10) 0.048(4) Uani 1 d . .
C65 C -0.4803(12) 0.1353(8) -0.2443(9) 0.064(6) Uani 1 d . .
C66 C -0.4639(9) 0.1760(6) -0.1575(7) 0.048(4) Uani 1 d . .
C71 C -0.4620(6) 0.2783(4) 0.0008(7) 0.028(3) Uani 1 d . .
C72 C -0.5599(6) 0.2584(4) -0.0378(8) 0.037(3) Uani 1 d . .
C73 C -0.6118(6) 0.3153(5) -0.0867(8) 0.040(4) Uani 1 d . .
C74 C -0.5667(7) 0.3930(5) -0.0995(8) 0.040(3) Uani 1 d . .
C75 C -0.4713(7) 0.4136(5) -0.0587(8) 0.043(4) Uani 1 d . .
C76 C -0.4156(6) 0.3568(5) -0.0077(7) 0.033(3) Uani 1 d . .
C82 C -0.0087(26) 0.8826(11) 0.2086(23) 0.163(19) Uani 1 d . .
C83 C 0.0567(26) 0.8552(21) 0.2835(28) 0.221(36) Uani 1 d . .
C84 C 0.0121(24) 0.7643(14) 0.2674(27) 0.172(24) Uani 1 d . .
C85 C -0.0722(24) 0.7452(10) 0.2048(16) 0.160(21) Uani 1 d . .
C92 C -0.3965(29) -0.0321(18) -0.4614(29) 0.161(10) Uiso 1 d . .
C93 C -0.2896(32) -0.0029(19) -0.3918(33) 0.184(12) Uiso 1 d . .
C94 C -0.2672(37) -0.0589(23) -0.3495(39) 0.208(15) Uiso 1 d . .
C95 C -0.3817(28) -0.1249(16) -0.3680(29) 0.160(10) Uiso 1 d . .
B1 B -0.1223(7) 0.4289(5) 0.2251(8) 0.028(3) Uani 1 d . .
H0 H -0.0860 0.4854 0.2417 0.034 Uiso 1 d . .
H01A H -0.4527 0.1602 0.2104 0.040 Uiso 1 d . .
H1A H -0.2024(136) 0.1081(89) 0.0962(140) 0.099(53) Uiso 1 d . .
H01B H -0.4397 0.0677 0.2102 0.040 Uiso 1 d . .
H1B H -0.1386(62) 0.1728(42) 0.1313(71) 0.000(18) Uiso 1 d . .
H02A H -0.5225 0.1168 0.0529 0.041 Uiso 1 d . .
H02B H -0.4518 0.0611 0.0617 0.041 Uiso 1 d . .
H5 H -0.3061 -0.2057 -0.1022 0.049 Uiso 1 d . .
H8 H -0.1117 -0.2206 -0.1995 0.077 Uiso 1 d . .
H9 H -0.0296 -0.0822 -0.1236 0.070 Uiso 1 d . .
H10 H -0.0871 -0.0140 -0.0266 0.053 Uiso 1 d . .
H12 H -0.3342 0.4990 0.3104 0.035 Uiso 1 d . .
H14 H -0.4451 0.2815 0.1859 0.036 Uiso 1 d . .
H17 H -0.1283 0.5950 0.2862 0.040 Uiso 1 d . .
H22 H -0.1729 0.4113 -0.0920 0.047 Uiso 1 d . .
H24 H -0.2424 0.1889 -0.0524 0.049 Uiso 1 d . .
H27 H -0.0888 0.5682 0.1244 0.046 Uiso 1 d . .
H32 H 0.1224 0.2977 0.3919 0.041 Uiso 1 d . .
H34 H -0.1018 0.1387 0.3232 0.040 Uiso 1 d . .
H37 H 0.0782 0.5101 0.3443 0.038 Uiso 1 d . .
H42 H -0.2056 0.0784 0.4351 0.054 Uiso 1 d . .
H43 H -0.1624 -0.0533 0.4648 0.066 Uiso 1 d . .
H44 H -0.2025 -0.1552 0.3317 0.071 Uiso 1 d . .
H45 H -0.2761 -0.1237 0.1746 0.053 Uiso 1 d . .
H46 H -0.3069 0.0110 0.1454 0.053 Uiso 1 d . .
H52 H -0.1714 0.3047 0.3969 0.047 Uiso 1 d . .
H53 H -0.1511 0.3618 0.5451 0.058 Uiso 1 d . .
H54 H -0.2340 0.2997 0.6169 0.072 Uiso 1 d . .
H55 H -0.3565 0.1730 0.5405 0.069 Uiso 1 d . .
H56 H -0.3731 0.1154 0.3890 0.056 Uiso 1 d . .
H62 H -0.3511 0.0489 -0.0166 0.041 Uiso 1 d . .
H63 H -0.3726 -0.0156 -0.1619 0.053 Uiso 1 d . .
H64 H -0.4579 0.0364 -0.3088 0.055 Uiso 1 d . .
H65 H -0.5159 0.1567 -0.3033 0.081 Uiso 1 d . .
H66 H -0.4866 0.2259 -0.1571 0.059 Uiso 1 d . .
H72 H -0.5904 0.2046 -0.0314 0.042 Uiso 1 d . .
H73 H -0.6788 0.3019 -0.1133 0.051 Uiso 1 d . .
H74 H -0.6023 0.4318 -0.1360 0.051 Uiso 1 d . .
H75 H -0.4410 0.4675 -0.0645 0.051 Uiso 1 d . .
H76 H -0.3486 0.3724 0.0216 0.042 Uiso 1 d . .
H82A H 0.0200 0.9005 0.1617 0.141 Uiso 1 d . .
H82B H -0.0276 0.9331 0.2197 0.141 Uiso 1 d . .
H83A H 0.1172 0.8709 0.2903 0.182 Uiso 1 d . .
H83B H 0.0593 0.8887 0.3437 0.182 Uiso 1 d . .
H84A H 0.0491 0.7328 0.2555 0.153 Uiso 1 d . .
H84B H 0.0143 0.7476 0.3324 0.153 Uiso 1 d . .
H85A H -0.1136 0.7305 0.2363 0.111 Uiso 1 d . .
H85B H -0.0806 0.6940 0.1659 0.111 Uiso 1 d . .
H92A H -0.3970 -0.0483 -0.5283 0.196 Uiso 1 d . .
H92B H -0.4258 0.0136 -0.4735 0.196 Uiso 1 d . .
H93A H -0.2514 0.0070 -0.4222 0.191 Uiso 1 d . .
H93B H -0.2828 0.0484 -0.3532 0.191 Uiso 1 d . .
H94A H -0.2436 -0.0942 -0.3615 0.217 Uiso 1 d . .
H94B H -0.2449 -0.0413 -0.2770 0.217 Uiso 1 d . .
H95A H -0.3921 -0.1181 -0.3090 0.174 Uiso 1 d . .
H95B H -0.3779 -0.1831 -0.3742 0.174 Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
P P 0.1023 0.0942 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
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 N31 81.1(2) . . ?
O1 Ru1 N11 168.9(3) . . ?
N31 Ru1 N11 88.6(2) . . ?
O1 Ru1 N21 84.2(3) . . ?
N31 Ru1 N21 81.2(3) . . ?
N11 Ru1 N21 90.4(3) . . ?
O1 Ru1 P1 92.7(3) . . ?
N31 Ru1 P1 98.9(2) . . ?
N11 Ru1 P1 92.8(2) . . ?
N21 Ru1 P1 176.8(2) . . ?
O1 Ru1 P2 96.1(2) . . ?
N31 Ru1 P2 175.3(3) . . ?
N11 Ru1 P2 94.0(2) . . ?
N21 Ru1 P2 94.9(2) . . ?
P1 Ru1 P2 84.93(10) . . ?
C51 P1 C41 101.1(4) . . ?
C51 P1 C1 102.7(5) . . ?
C41 P1 C1 98.9(4) . . ?
C51 P1 Ru1 118.9(3) . . ?
C41 P1 Ru1 120.8(4) . . ?
C1 P1 Ru1 111.2(4) . . ?
C71 P2 C2 108.7(5) . . ?
C71 P2 C61 96.8(4) . . ?
C2 P2 C61 98.8(4) . . ?
C71 P2 Ru1 117.7(3) . . ?
C2 P2 Ru1 110.1(3) . . ?
C61 P2 Ru1 122.5(3) . . ?
C85 O81 C82 102.3(20) . . ?
C92 O91 C95 109.0(32) . . ?
C11 N11 N12 105.9(6) . . ?
C11 N11 Ru1 141.1(6) . . ?
N12 N11 Ru1 112.2(5) . . ?
C13 N12 N11 110.5(8) . . ?
C13 N12 B1 127.2(7) . . ?
N11 N12 B1 120.8(6) . . ?
C21 N21 N22 106.4(9) . . ?
C21 N21 Ru1 140.3(6) . . ?
N22 N21 Ru1 111.0(7) . . ?
C23 N22 N21 109.9(8) . . ?
C23 N22 B1 130.5(6) . . ?
N21 N22 B1 117.3(7) . . ?
C31 N31 N32 104.5(6) . . ?
C31 N31 Ru1 136.8(5) . . ?
N32 N31 Ru1 115.3(4) . . ?
C33 N32 N31 110.5(6) . . ?
C33 N32 B1 132.5(7) . . ?
N31 N32 B1 117.1(7) . . ?
C2 C1 P1 110.3(8) . . ?
C1 C2 P2 112.6(6) . . ?
O3 C3 O2 125.8(11) . . ?
O3 C3 C4 119.4(8) . . ?
O2 C3 C4 114.8(11) . . ?
C9 C4 C5 119.9(12) . . ?
C9 C4 C3 120.6(9) . . ?
C5 C4 C3 119.5(12) . . ?
C4 C5 C6 119.3(13) . . ?
C5 C6 C7 121.6(9) . . ?
C5 C6 Cl1 119.3(10) . . ?
C7 C6 Cl1 119.1(10) . . ?
C8 C7 C6 119.2(14) . . ?
C7 C8 C9 117.3(15) . . ?
C4 C9 C8 122.6(10) . . ?
N11 C11 C12 108.2(9) . . ?
N11 C11 C14 129.5(7) . . ?
C12 C11 C14 122.0(9) . . ?
C13 C12 C11 108.3(9) . . ?
C12 C13 N12 107.1(7) . . ?
C12 C13 C17 129.9(8) . . ?
N12 C13 C17 123.0(9) . . ?
C11 C14 C16 111.4(8) . . ?
C11 C14 C15 110.5(8) . . ?
C16 C14 C15 107.1(10) . . ?
C13 C17 C18 111.8(7) . . ?
C13 C17 C19 109.2(8) . . ?
C18 C17 C19 111.4(7) . . ?
N21 C21 C22 110.9(7) . . ?
N21 C21 C24 123.7(9) . . ?
C22 C21 C24 124.7(11) . . ?
C23 C22 C21 105.2(10) . . ?
N22 C23 C22 107.5(7) . . ?
N22 C23 C27 122.4(10) . . ?
C22 C23 C27 130.0(10) . . ?
C25 C24 C26 108.4(13) . . ?
C25 C24 C21 109.8(8) . . ?
C26 C24 C21 111.5(8) . . ?
C29 C27 C23 112.1(10) . . ?
C29 C27 C28 111.3(9) . . ?
C23 C27 C28 109.1(9) . . ?
C32 C31 N31 111.2(7) . . ?
C32 C31 C34 126.6(6) . . ?
N31 C31 C34 122.0(8) . . ?
C31 C32 C33 106.5(7) . . ?
N32 C33 C32 107.3(8) . . ?
N32 C33 C37 122.3(7) . . ?
C32 C33 C37 130.2(8) . . ?
C31 C34 C35 110.0(7) . . ?
C31 C34 C36 112.5(10) . . ?
C35 C34 C36 110.6(7) . . ?
C33 C37 C38 111.7(9) . . ?
C33 C37 C39 112.3(8) . . ?
C38 C37 C39 108.2(12) . . ?
C46 C41 C42 117.8(7) . . ?
C46 C41 P1 119.8(7) . . ?
C42 C41 P1 122.4(7) . . ?
C43 C42 C41 120.9(10) . . ?
C42 C43 C44 118.9(10) . . ?
C45 C44 C43 120.7(8) . . ?
C44 C45 C46 120.9(9) . . ?
C41 C46 C45 120.6(9) . . ?
C56 C51 C52 118.2(11) . . ?
C56 C51 P1 121.0(7) . . ?
C52 C51 P1 120.8(10) . . ?
C53 C52 C51 121.7(13) . . ?
C54 C53 C52 120.0(9) . . ?
C53 C54 C55 123.5(14) . . ?
C56 C55 C54 114.6(16) . . ?
C51 C56 C55 122.0(10) . . ?
C66 C61 C62 116.9(9) . . ?
C66 C61 P2 123.4(6) . . ?
C62 C61 P2 119.7(7) . . ?
C63 C62 C61 121.7(9) . . ?
C62 C63 C64 120.6(8) . . ?
C65 C64 C63 118.4(11) . . ?
C66 C65 C64 120.6(10) . . ?
C65 C66 C61 121.7(8) . . ?
C76 C71 C72 120.3(7) . . ?
C76 C71 P2 117.0(7) . . ?
C72 C71 P2 122.1(6) . . ?
C73 C72 C71 120.5(9) . . ?
C72 C73 C74 120.0(9) . . ?
C75 C74 C73 119.4(7) . . ?
C74 C75 C76 122.1(10) . . ?
C71 C76 C75 117.6(9) . . ?
C83 C82 O81 107.6(20) . . ?
C82 C83 C84 100.3(22) . . ?
C85 C84 C83 114.7(20) . . ?
C84 C85 O81 113.7(25) . . ?
O91 C92 C93 117.1(32) . . ?
C94 C93 C92 106.8(37) . . ?
C93 C94 C95 102.2(36) . . ?
O91 C95 C94 100.9(33) . . ?
N12 B1 N32 113.2(9) . . ?
N12 B1 N22 111.4(7) . . ?
N32 B1 N22 108.5(7) . . ?
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 2.136(7) . ?
Ru1 N31 2.175(6) . ?
Ru1 N11 2.182(6) . ?
Ru1 N21 2.237(11) . ?
Ru1 P1 2.273(3) . ?
Ru1 P2 2.294(2) . ?
Cl1 C6 1.762(9) . ?
P1 C51 1.827(11) . ?
P1 C41 1.840(7) . ?
P1 C1 1.849(10) . ?
P2 C71 1.829(7) . ?
P2 C2 1.837(12) . ?
P2 C61 1.847(10) . ?
O2 C3 1.294(11) . ?
O3 C3 1.22(2) . ?
O81 C85 1.26(2) . ?
O81 C82 1.63(4) . ?
O91 C92 1.25(5) . ?
O91 C95 1.32(3) . ?
N11 C11 1.354(15) . ?
N11 N12 1.396(9) . ?
N12 C13 1.370(10) . ?
N12 B1 1.47(2) . ?
N21 C21 1.31(2) . ?
N21 N22 1.375(8) . ?
N22 C23 1.348(15) . ?
N22 B1 1.540(13) . ?
N31 C31 1.371(9) . ?
N31 N32 1.387(9) . ?
N32 C33 1.367(11) . ?
N32 B1 1.532(10) . ?
C1 C2 1.54(2) . ?
C3 C4 1.52(2) . ?
C4 C9 1.33(2) . ?
C4 C5 1.346(12) . ?
C5 C6 1.39(2) . ?
C6 C7 1.40(2) . ?
C7 C8 1.340(15) . ?
C8 C9 1.45(2) . ?
C11 C12 1.427(10) . ?
C11 C14 1.468(14) . ?
C12 C13 1.34(2) . ?
C13 C17 1.502(12) . ?
C14 C16 1.53(2) . ?
C14 C15 1.543(10) . ?
C17 C18 1.522(11) . ?
C17 C19 1.544(12) . ?
C21 C22 1.399(13) . ?
C21 C24 1.524(11) . ?
C22 C23 1.374(13) . ?
C23 C27 1.520(10) . ?
C24 C25 1.51(2) . ?
C24 C26 1.53(2) . ?
C27 C29 1.49(2) . ?
C27 C28 1.53(2) . ?
C31 C32 1.374(13) . ?
C31 C34 1.494(12) . ?
C32 C33 1.382(11) . ?
C33 C37 1.472(13) . ?
C34 C35 1.51(2) . ?
C34 C36 1.529(15) . ?
C37 C38 1.51(2) . ?
C37 C39 1.509(12) . ?
C41 C46 1.391(13) . ?
C41 C42 1.417(14) . ?
C42 C43 1.393(11) . ?
C43 C44 1.40(2) . ?
C44 C45 1.35(2) . ?
C45 C46 1.394(10) . ?
C51 C56 1.38(2) . ?
C51 C52 1.377(12) . ?
C52 C53 1.35(2) . ?
C53 C54 1.30(2) . ?
C54 C55 1.44(2) . ?
C55 C56 1.39(2) . ?
C61 C66 1.370(13) . ?
C61 C62 1.406(10) . ?
C62 C63 1.35(2) . ?
C63 C64 1.39(2) . ?
C64 C65 1.38(2) . ?
C65 C66 1.37(2) . ?
C71 C76 1.396(13) . ?
C71 C72 1.400(12) . ?
C72 C73 1.379(10) . ?
C73 C74 1.40(2) . ?
C74 C75 1.361(15) . ?
C75 C76 1.419(10) . ?
C82 C83 1.34(3) . ?
C83 C84 1.48(4) . ?
C84 C85 1.26(3) . ?
C92 C93 1.56(5) . ?
C93 C94 1.15(4) . ?
C94 C95 1.86(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168337360
