#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:53:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178539 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/45/4064552.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_4064552
loop_
_publ_author_name
'Liu, Pei Nian'
'Wen, Ting Bin'
'Ju, Kun Dong'
'Sung, Herman H.-Y.'
'Williams, Ian D.'
'Jia, Guochen'
_publ_section_title
;
 Mechanism Investigations of the Endo Cycloisomerization of Alkynols
 through Isolation and Characterization of Ruthenium Complexes from the
 Reactions of Alkynes with a Ruthenium Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2571
_journal_paper_doi               10.1021/om2001684
_journal_volume                  30
_journal_year                    2011
_chemical_formula_sum            'C126 H130 B2 N6 O6 P2 Ru2'
_chemical_formula_weight         2110.06
_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                112.824(5)
_cell_angle_beta                 104.771(4)
_cell_angle_gamma                107.571(4)
_cell_formula_units_Z            1
_cell_length_a                   14.3083(7)
_cell_length_b                   15.0767(7)
_cell_length_c                   15.4095(7)
_cell_measurement_reflns_used    8370
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.34
_cell_measurement_theta_min      5.91
_cell_volume                     2646.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.920
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13956
_diffrn_reflns_theta_full        66.50
_diffrn_reflns_theta_max         71.55
_diffrn_reflns_theta_min         5.92
_exptl_absorpt_coefficient_mu    3.065
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.893
_refine_diff_density_min         -1.024
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9512
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0317
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0793
_reflns_number_gt                8497
_reflns_number_total             9512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2001684_si_001.cif
_cod_data_source_block           Complex17
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2646.2(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064552
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
Ru1 Ru 0.609009(10) 0.481681(11) 0.539739(10) 0.01962(6) Uani 1 1 d .
O1 O 0.53336(10) 0.52382(10) 0.43280(11) 0.0232(3) Uani 1 1 d .
H1 H 0.5150 0.4766 0.3707 0.028 Uiso 1 1 d R
P1 P 0.75510(4) 0.49189(4) 0.50664(4) 0.02154(10) Uani 1 1 d .
B1 B 0.6662(2) 0.22149(19) 0.85545(18) 0.0289(5) Uani 1 1 d .
N1 N 0.65430(13) 0.43329(13) 0.64761(12) 0.0228(3) Uani 1 1 d .
C10 C 0.55267(16) 0.33753(16) 0.61494(15) 0.0254(4) Uani 1 1 d .
H10A H 0.5012 0.3617 0.6367 0.030 Uiso 1 1 calc R
H10B H 0.5696 0.2969 0.6488 0.030 Uiso 1 1 calc R
N10 N 0.51787(13) 0.31704(13) 0.44363(13) 0.0227(3) Uani 1 1 d .
C11 C 0.50253(15) 0.26626(16) 0.49888(16) 0.0250(4) Uani 1 1 d .
C12 C 0.44143(18) 0.15592(17) 0.45035(18) 0.0337(5) Uani 1 1 d .
H12A H 0.4305 0.1224 0.4903 0.040 Uiso 1 1 calc R
C13 C 0.39639(19) 0.09487(17) 0.34307(19) 0.0379(5) Uani 1 1 d .
H13A H 0.3538 0.0191 0.3085 0.045 Uiso 1 1 calc R
C14 C 0.41426(19) 0.14582(17) 0.28682(17) 0.0339(5) Uani 1 1 d .
H14A H 0.3858 0.1055 0.2132 0.041 Uiso 1 1 calc R
C15 C 0.47442(16) 0.25682(16) 0.34010(16) 0.0273(4) Uani 1 1 d .
H15A H 0.4853 0.2917 0.3012 0.033 Uiso 1 1 calc R
C20 C 0.68400(17) 0.52434(16) 0.75102(15) 0.0283(4) Uani 1 1 d .
H20A H 0.7326 0.5197 0.8059 0.034 Uiso 1 1 calc R
H20B H 0.6178 0.5186 0.7623 0.034 Uiso 1 1 calc R
N20 N 0.70523(13) 0.63627(13) 0.67158(13) 0.0257(3) Uani 1 1 d .
C21 C 0.73935(17) 0.63134(17) 0.75980(16) 0.0286(4) Uani 1 1 d .
C22 C 0.81593(19) 0.72164(19) 0.85433(18) 0.0393(5) Uani 1 1 d .
H22A H 0.8402 0.7155 0.9142 0.047 Uiso 1 1 calc R
C23 C 0.8565(2) 0.82051(19) 0.8608(2) 0.0460(6) Uani 1 1 d .
H23A H 0.9089 0.8833 0.9249 0.055 Uiso 1 1 calc R
C24 C 0.8198(2) 0.82656(18) 0.7726(2) 0.0407(5) Uani 1 1 d .
H24A H 0.8456 0.8939 0.7752 0.049 Uiso 1 1 calc R
C25 C 0.74444(17) 0.73300(16) 0.67968(18) 0.0306(4) Uani 1 1 d .
H25A H 0.7197 0.7380 0.6192 0.037 Uiso 1 1 calc R
C30 C 0.74278(16) 0.39859(16) 0.64957(16) 0.0250(4) Uani 1 1 d .
H30A H 0.7492 0.3680 0.6959 0.030 Uiso 1 1 calc R
H30B H 0.7231 0.3413 0.5788 0.030 Uiso 1 1 calc R
C31 C 0.84982(16) 0.49022(16) 0.68656(16) 0.0267(4) Uani 1 1 d .
C32 C 0.93132(17) 0.52863(19) 0.78331(17) 0.0326(5) Uani 1 1 d .
H32A H 0.9202 0.4922 0.8209 0.039 Uiso 1 1 calc R
C33 C 1.02798(18) 0.6192(2) 0.82499(18) 0.0384(5) Uani 1 1 d .
H33A H 1.0824 0.6452 0.8913 0.046 Uiso 1 1 calc R
C34 C 1.04543(18) 0.67164(19) 0.77049(19) 0.0387(5) Uani 1 1 d .
H34A H 1.1111 0.7348 0.8000 0.046 Uiso 1 1 calc R
C35 C 0.96715(17) 0.63241(18) 0.67245(17) 0.0319(4) Uani 1 1 d .
H35A H 0.9806 0.6680 0.6346 0.038 Uiso 1 1 calc R
C36 C 0.86886(15) 0.54110(16) 0.62883(15) 0.0247(4) Uani 1 1 d .
C41 C 0.75368(16) 0.36950(16) 0.41409(16) 0.0257(4) Uani 1 1 d .
C42 C 0.80977(17) 0.31764(17) 0.44397(17) 0.0294(4) Uani 1 1 d .
H42A H 0.8545 0.3478 0.5153 0.035 Uiso 1 1 calc R
C43 C 0.80083(19) 0.22185(18) 0.37009(19) 0.0344(5) Uani 1 1 d .
H43A H 0.8399 0.1873 0.3911 0.041 Uiso 1 1 calc R
C44 C 0.7352(2) 0.17681(18) 0.26614(19) 0.0373(5) Uani 1 1 d .
H44A H 0.7275 0.1104 0.2160 0.045 Uiso 1 1 calc R
C45 C 0.68078(19) 0.2287(2) 0.23537(18) 0.0366(5) Uani 1 1 d .
H45A H 0.6366 0.1984 0.1638 0.044 Uiso 1 1 calc R
C46 C 0.69033(17) 0.32459(18) 0.30826(17) 0.0308(4) Uani 1 1 d .
H46A H 0.6535 0.3603 0.2863 0.037 Uiso 1 1 calc R
C51 C 0.80719(16) 0.58077(16) 0.45818(15) 0.0264(4) Uani 1 1 d .
C52 C 0.89499(17) 0.58482(19) 0.43255(17) 0.0338(5) Uani 1 1 d .
H52A H 0.9263 0.5385 0.4371 0.041 Uiso 1 1 calc R
C53 C 0.93660(18) 0.6563(2) 0.40045(19) 0.0408(6) Uani 1 1 d .
H53A H 0.9959 0.6585 0.3829 0.049 Uiso 1 1 calc R
C54 C 0.8916(2) 0.7240(2) 0.39421(19) 0.0423(6) Uani 1 1 d .
H54A H 0.9217 0.7745 0.3747 0.051 Uiso 1 1 calc R
C55 C 0.8024(2) 0.7183(2) 0.41638(19) 0.0409(5) Uani 1 1 d .
H55A H 0.7706 0.7637 0.4103 0.049 Uiso 1 1 calc R
C56 C 0.75967(18) 0.64618(17) 0.44742(17) 0.0317(4) Uani 1 1 d .
H56A H 0.6979 0.6416 0.4613 0.038 Uiso 1 1 calc R
C61 C 0.71315(18) 0.20740(17) 0.76560(16) 0.0290(4) Uani 1 1 d .
C62 C 0.82457(19) 0.25557(19) 0.79099(19) 0.0361(5) Uani 1 1 d .
H62A H 0.8740 0.3009 0.8622 0.043 Uiso 1 1 calc R
C63 C 0.8654(2) 0.2398(2) 0.7166(2) 0.0421(5) Uani 1 1 d .
H63A H 0.9412 0.2745 0.7375 0.051 Uiso 1 1 calc R
C64 C 0.7957(2) 0.1735(2) 0.6116(2) 0.0425(6) Uani 1 1 d .
H64A H 0.8232 0.1612 0.5604 0.051 Uiso 1 1 calc R
C65 C 0.6860(2) 0.12606(19) 0.58331(18) 0.0374(5) Uani 1 1 d .
H65A H 0.6372 0.0813 0.5118 0.045 Uiso 1 1 calc R
C66 C 0.64612(18) 0.14323(16) 0.65865(17) 0.0305(4) Uani 1 1 d .
H66A H 0.5700 0.1100 0.6367 0.037 Uiso 1 1 calc R
C71 C 0.68607(18) 0.14406(17) 0.90300(16) 0.0309(4) Uani 1 1 d .
C72 C 0.6148(2) 0.09373(19) 0.93596(18) 0.0377(5) Uani 1 1 d .
H72A H 0.5496 0.1005 0.9266 0.045 Uiso 1 1 calc R
C73 C 0.6358(2) 0.0340(2) 0.98213(19) 0.0442(6) Uani 1 1 d .
H73A H 0.5850 0.0008 1.0027 0.053 Uiso 1 1 calc R
C74 C 0.7302(2) 0.0231(2) 0.99782(18) 0.0459(6) Uani 1 1 d .
H74A H 0.7451 -0.0171 1.0294 0.055 Uiso 1 1 calc R
C75 C 0.8028(2) 0.07193(19) 0.96674(19) 0.0435(6) Uani 1 1 d .
H75A H 0.8683 0.0655 0.9772 0.052 Uiso 1 1 calc R
C76 C 0.78041(19) 0.13020(18) 0.92039(17) 0.0360(5) Uani 1 1 d .
H76A H 0.8315 0.1623 0.8994 0.043 Uiso 1 1 calc R
C81 C 0.72955(17) 0.34679(17) 0.95290(16) 0.0306(4) Uani 1 1 d .
C82 C 0.7820(2) 0.4349(2) 0.94406(19) 0.0446(6) Uani 1 1 d .
H82A H 0.7869 0.4219 0.8803 0.054 Uiso 1 1 calc R
C83 C 0.8275(3) 0.5407(2) 1.0237(2) 0.0556(7) Uani 1 1 d .
H83A H 0.8618 0.5982 1.0135 0.067 Uiso 1 1 calc R
C84 C 0.8229(2) 0.5623(2) 1.1175(2) 0.0507(7) Uani 1 1 d .
H84A H 0.8539 0.6345 1.1726 0.061 Uiso 1 1 calc R
C85 C 0.7725(2) 0.4775(2) 1.1304(2) 0.0461(6) Uani 1 1 d .
H85A H 0.7688 0.4913 1.1947 0.055 Uiso 1 1 calc R
C86 C 0.72723(19) 0.3719(2) 1.04932(18) 0.0371(5) Uani 1 1 d .
H86A H 0.6934 0.3148 1.0600 0.045 Uiso 1 1 calc R
C91 C 0.53711(18) 0.19077(17) 0.80256(16) 0.0291(4) Uani 1 1 d .
C92 C 0.50153(19) 0.26919(19) 0.81074(18) 0.0351(5) Uani 1 1 d .
H92A H 0.5535 0.3428 0.8516 0.042 Uiso 1 1 calc R
C93 C 0.3937(2) 0.2445(2) 0.7618(2) 0.0432(6) Uani 1 1 d .
H93A H 0.3733 0.3007 0.7705 0.052 Uiso 1 1 calc R
C94 C 0.3158(2) 0.1379(2) 0.7005(2) 0.0468(6) Uani 1 1 d .
H94A H 0.2420 0.1203 0.6662 0.056 Uiso 1 1 calc R
C95 C 0.3477(2) 0.0576(2) 0.6902(2) 0.0448(6) Uani 1 1 d .
H95A H 0.2954 -0.0159 0.6483 0.054 Uiso 1 1 calc R
C96 C 0.45540(19) 0.08405(19) 0.74056(19) 0.0377(5) Uani 1 1 d .
H96A H 0.4749 0.0274 0.7328 0.045 Uiso 1 1 calc R
O1S O 1.0534(3) 0.0489(2) 0.8559(2) 0.0855(8) Uani 1 1 d .
C2S C 1.0266(5) 0.1090(4) 0.8130(5) 0.1154(19) Uani 1 1 d .
H2SA H 1.0907 0.1783 0.8422 0.138 Uiso 1 1 calc R
H2SB H 0.9688 0.1246 0.8292 0.138 Uiso 1 1 calc R
C3S C 0.9899(7) 0.0464(7) 0.7020(6) 0.157(3) Uani 1 1 d .
H3SA H 1.0256 0.0913 0.6763 0.188 Uiso 1 1 calc R
H3SB H 0.9106 0.0186 0.6663 0.188 Uiso 1 1 calc R
C4S C 1.0181(4) -0.0434(4) 0.6817(3) 0.0829(11) Uani 1 1 d .
H4SA H 1.0615 -0.0453 0.6408 0.100 Uiso 1 1 calc R
H4SB H 0.9524 -0.1132 0.6439 0.100 Uiso 1 1 calc R
C5S C 1.0824(3) -0.0190(3) 0.7872(3) 0.0746(10) Uani 1 1 d .
H5SA H 1.0661 -0.0862 0.7900 0.089 Uiso 1 1 calc R
H5SB H 1.1607 0.0174 0.8062 0.089 Uiso 1 1 calc R
O6S O 0.48296(17) 0.37887(17) 0.18949(17) 0.0562(5) Uani 1 1 d .
C7S C 0.4264(3) 0.2710(3) 0.1031(2) 0.0601(8) Uani 1 1 d .
H7SA H 0.3678 0.2267 0.1132 0.072 Uiso 1 1 calc R
H7SB H 0.4767 0.2383 0.0975 0.072 Uiso 1 1 calc R
C8S C 0.3804(4) 0.2738(5) 0.0075(3) 0.1038(16) Uani 1 1 d .
H8SA H 0.3012 0.2486 -0.0172 0.125 Uiso 1 1 calc R
H8SB H 0.3955 0.2290 -0.0486 0.125 Uiso 1 1 calc R
C9S C 0.4382(7) 0.3917(5) 0.0420(4) 0.145(3) Uani 1 1 d .
H9SA H 0.4749 0.4008 -0.0027 0.174 Uiso 1 1 calc R
H9SB H 0.3860 0.4221 0.0370 0.174 Uiso 1 1 calc R
C10S C 0.5180(4) 0.4468(3) 0.1502(4) 0.0940(15) Uani 1 1 d .
H10C H 0.5909 0.4578 0.1533 0.113 Uiso 1 1 calc R
H10D H 0.5210 0.5178 0.1909 0.113 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N10 Ru1 N1 80.94(6) . .
N10 Ru1 N20 162.96(7) . .
N1 Ru1 N20 82.58(7) . .
N10 Ru1 O1 96.01(6) . .
N1 Ru1 O1 168.69(6) . .
N20 Ru1 O1 99.33(6) . .
N10 Ru1 O1 84.77(6) . 2_666
N1 Ru1 O1 90.28(6) . 2_666
N20 Ru1 O1 91.02(6) . 2_666
O1 Ru1 O1 78.58(6) . 2_666
N10 Ru1 P1 96.28(5) . .
N1 Ru1 P1 92.68(5) . .
N20 Ru1 P1 88.77(5) . .
O1 Ru1 P1 98.49(4) . .
O1 Ru1 P1 176.98(4) 2_666 .
Ru1 O1 Ru1 101.42(6) . 2_666
C41 P1 C51 98.99(9) . .
C41 P1 C36 104.04(9) . .
C51 P1 C36 104.37(9) . .
C41 P1 Ru1 119.70(6) . .
C51 P1 Ru1 120.09(7) . .
C36 P1 Ru1 107.69(7) . .
C91 B1 C81 107.79(17) . .
C91 B1 C71 112.10(18) . .
C81 B1 C71 107.62(17) . .
C91 B1 C61 108.51(17) . .
C81 B1 C61 111.38(18) . .
C71 B1 C61 109.46(17) . .
C20 N1 C10 111.28(16) . .
C20 N1 C30 110.93(15) . .
C10 N1 C30 107.79(15) . .
C20 N1 Ru1 106.22(12) . .
C10 N1 Ru1 103.32(11) . .
C30 N1 Ru1 117.09(12) . .
N1 C10 C11 109.30(16) . .
C15 N10 C11 118.12(17) . .
C15 N10 Ru1 130.20(14) . .
C11 N10 Ru1 111.68(13) . .
N10 C11 C12 121.72(19) . .
N10 C11 C10 116.06(17) . .
C12 C11 C10 122.19(19) . .
C13 C12 C11 119.4(2) . .
C12 C13 C14 119.0(2) . .
C13 C14 C15 118.7(2) . .
N10 C15 C14 123.0(2) . .
N1 C20 C21 111.73(17) . .
C25 N20 C21 117.58(18) . .
C25 N20 Ru1 130.58(15) . .
C21 N20 Ru1 111.48(14) . .
N20 C21 C22 122.0(2) . .
N20 C21 C20 116.36(17) . .
C22 C21 C20 121.5(2) . .
C23 C22 C21 119.5(2) . .
C24 C23 C22 118.8(2) . .
C23 C24 C25 119.2(2) . .
N20 C25 C24 122.9(2) . .
C31 C30 N1 112.15(16) . .
C32 C31 C36 119.38(19) . .
C32 C31 C30 118.61(19) . .
C36 C31 C30 121.96(18) . .
C33 C32 C31 120.7(2) . .
C34 C33 C32 120.1(2) . .
C33 C34 C35 120.1(2) . .
C34 C35 C36 120.8(2) . .
C35 C36 C31 118.84(18) . .
C35 C36 P1 123.90(16) . .
C31 C36 P1 116.84(15) . .
C42 C41 C46 118.60(19) . .
C42 C41 P1 123.37(16) . .
C46 C41 P1 118.00(16) . .
C43 C42 C41 120.5(2) . .
C44 C43 C42 120.2(2) . .
C45 C44 C43 119.8(2) . .
C44 C45 C46 120.3(2) . .
C45 C46 C41 120.6(2) . .
C56 C51 C52 119.2(2) . .
C56 C51 P1 119.71(16) . .
C52 C51 P1 121.12(16) . .
C53 C52 C51 120.3(2) . .
C54 C53 C52 120.0(2) . .
C53 C54 C55 120.1(2) . .
C54 C55 C56 120.2(2) . .
C55 C56 C51 120.1(2) . .
C66 C61 C62 114.6(2) . .
C66 C61 B1 123.00(19) . .
C62 C61 B1 122.31(19) . .
C63 C62 C61 123.0(2) . .
C62 C63 C64 120.1(2) . .
C65 C64 C63 118.8(2) . .
C64 C65 C66 120.4(2) . .
C65 C66 C61 123.0(2) . .
C76 C71 C72 114.7(2) . .
C76 C71 B1 121.9(2) . .
C72 C71 B1 123.3(2) . .
C73 C72 C71 122.7(2) . .
C74 C73 C72 120.3(3) . .
C73 C74 C75 118.8(2) . .
C74 C75 C76 120.3(3) . .
C75 C76 C71 123.3(2) . .
C82 C81 C86 115.2(2) . .
C82 C81 B1 123.4(2) . .
C86 C81 B1 121.2(2) . .
C83 C82 C81 123.3(2) . .
C84 C83 C82 119.8(3) . .
C83 C84 C85 119.1(2) . .
C84 C85 C86 120.1(3) . .
C85 C86 C81 122.5(2) . .
C92 C91 C96 114.9(2) . .
C92 C91 B1 122.24(19) . .
C96 C91 B1 122.70(19) . .
C93 C92 C91 123.1(2) . .
C94 C93 C92 120.1(2) . .
C93 C94 C95 118.7(2) . .
C96 C95 C94 120.3(2) . .
C95 C96 C91 122.9(2) . .
C2S O1S C5S 106.0(4) . .
O1S C2S C3S 107.7(4) . .
C2S C3S C4S 107.1(4) . .
C3S C4S C5S 103.3(4) . .
O1S C5S C4S 106.9(3) . .
C10S O6S C7S 106.6(3) . .
O6S C7S C8S 108.6(3) . .
C7S C8S C9S 102.9(4) . .
C10S C9S C8S 107.3(4) . .
O6S C10S C9S 106.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N10 2.0650(16) .
Ru1 N1 2.0958(16) .
Ru1 N20 2.1019(17) .
Ru1 O1 2.1468(13) .
Ru1 O1 2.1681(13) 2_666
Ru1 P1 2.2502(5) .
O1 Ru1 2.1681(13) 2_666
P1 C41 1.833(2) .
P1 C51 1.835(2) .
P1 C36 1.836(2) .
B1 C91 1.648(3) .
B1 C81 1.648(3) .
B1 C71 1.655(3) .
B1 C61 1.657(3) .
N1 C20 1.486(2) .
N1 C10 1.499(2) .
N1 C30 1.507(2) .
C10 C11 1.502(3) .
N10 C15 1.336(3) .
N10 C11 1.363(3) .
C11 C12 1.384(3) .
C12 C13 1.383(3) .
C13 C14 1.385(3) .
C14 C15 1.385(3) .
C20 C21 1.501(3) .
N20 C25 1.337(3) .
N20 C21 1.362(3) .
C21 C22 1.387(3) .
C22 C23 1.379(4) .
C23 C24 1.375(4) .
C24 C25 1.389(3) .
C30 C31 1.499(3) .
C31 C32 1.398(3) .
C31 C36 1.407(3) .
C32 C33 1.384(3) .
C33 C34 1.377(4) .
C34 C35 1.390(3) .
C35 C36 1.399(3) .
C41 C42 1.392(3) .
C41 C46 1.399(3) .
C42 C43 1.392(3) .
C43 C44 1.383(3) .
C44 C45 1.382(3) .
C45 C46 1.383(3) .
C51 C56 1.392(3) .
C51 C52 1.401(3) .
C52 C53 1.392(3) .
C53 C54 1.380(4) .
C54 C55 1.390(4) .
C55 C56 1.391(3) .
C61 C66 1.403(3) .
C61 C62 1.409(3) .
C62 C63 1.387(3) .
C63 C64 1.390(4) .
C64 C65 1.377(4) .
C65 C66 1.391(3) .
C71 C76 1.402(3) .
C71 C72 1.403(3) .
C72 C73 1.400(3) .
C73 C74 1.381(4) .
C74 C75 1.384(4) .
C75 C76 1.388(3) .
C81 C82 1.392(3) .
C81 C86 1.396(3) .
C82 C83 1.386(4) .
C83 C84 1.378(4) .
C84 C85 1.381(4) .
C85 C86 1.391(3) .
C91 C92 1.398(3) .
C91 C96 1.404(3) .
C92 C93 1.389(3) .
C93 C94 1.385(4) .
C94 C95 1.386(4) .
C95 C96 1.384(3) .
O1S C2S 1.396(6) .
O1S C5S 1.407(5) .
C2S C3S 1.443(8) .
C3S C4S 1.469(7) .
C4S C5S 1.481(5) .
O6S C10S 1.412(5) .
O6S C7S 1.431(4) .
C7S C8S 1.476(5) .
C8S C9S 1.510(7) .
C9S C10S 1.468(7) .
