#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:57:49 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178762 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/16/4101671.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_4101671
loop_
_publ_author_name
'Yun, Sang Young'
'Kim, Mansuk'
'Lee, Daesung'
'Wink, Donald J.'
_publ_section_title
;
 Structure and reactivity of alkynyl ruthenium alkylidenes.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              24
_journal_page_last               25
_journal_paper_doi               10.1021/ja806218x
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C53 H72 Cl2 N3 O2 P Ru S'
_chemical_formula_weight         1018.14
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.542(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.111(3)
_cell_length_b                   22.220(4)
_cell_length_c                   18.014(4)
_cell_measurement_temperature    298(2)
_cell_volume                     5231.5(19)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       '0.30° 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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48629
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9251
_exptl_absorpt_correction_T_min  0.8967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.293
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pyramid
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.014
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         12355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0832
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+3.5862P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1475
_refine_ls_wR_factor_ref         0.1732
_reflns_number_gt                7256
_reflns_number_total             12355
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja806218x_si_003.cif
_cod_data_source_block           cdwdl8m
_cod_original_cell_volume        5231.6(17)
_cod_original_sg_symbol_H-M      'P 21 / n '
_cod_database_code               4101671
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.83242(3) 0.052074(17) 0.78202(2) 0.03495(13) Uani 1 1 d . . .
Cl2 Cl 0.68987(10) 0.00776(6) 0.71173(8) 0.0559(4) Uani 1 1 d . . .
Cl3 Cl 0.97347(10) 0.08911(6) 0.86078(7) 0.0514(3) Uani 1 1 d . . .
P5 P 0.71165(10) 0.09401(6) 0.86444(7) 0.0400(3) Uani 1 1 d . . .
C1 C 0.8291(4) 0.1157(2) 0.7167(3) 0.0443(12) Uani 1 1 d . . .
H1 H 0.7846 0.1118 0.6741 0.053 Uiso 1 1 calc R . .
C2 C 0.8845(4) 0.1688(2) 0.7230(3) 0.0477(13) Uani 1 1 d . . .
C3 C 0.9336(5) 0.2145(3) 0.7265(3) 0.0600(15) Uani 1 1 d . . .
C4 C 0.9922(5) 0.2680(3) 0.7347(3) 0.0666(17) Uani 1 1 d . . .
C5 C 1.0701(6) 0.2761(3) 0.7986(4) 0.090(2) Uani 1 1 d . . .
H5A H 1.0389 0.2755 0.8456 0.109 Uiso 1 1 calc R . .
H5B H 1.1222 0.2450 0.7991 0.109 Uiso 1 1 calc R . .
N6 N 1.1130(4) 0.3355(3) 0.7840(3) 0.0845(17) Uani 1 1 d . . .
C7 C 1.0627(6) 0.3633(3) 0.7157(4) 0.102(3) Uani 1 1 d . . .
H7A H 1.1113 0.3708 0.6788 0.122 Uiso 1 1 calc R . .
H7B H 1.0286 0.4006 0.7268 0.122 Uiso 1 1 calc R . .
C8 C 0.9878(6) 0.3157(3) 0.6904(4) 0.094(3) Uani 1 1 d . . .
H8 H 0.9428 0.3191 0.6480 0.113 Uiso 1 1 calc R . .
S11 S 1.16968(15) 0.37758(11) 0.84588(13) 0.0944(7) Uani 1 1 d . . .
O11 O 1.2501(4) 0.3410(3) 0.8809(3) 0.134(2) Uani 1 1 d . . .
O11' O 1.1958(5) 0.4318(3) 0.8122(4) 0.135(2) Uani 1 1 d . . .
C11 C 1.0843(5) 0.3914(3) 0.9146(4) 0.0702(18) Uani 1 1 d . . .
C12 C 1.1145(6) 0.3850(3) 0.9880(4) 0.082(2) Uani 1 1 d . . .
H12 H 1.1795 0.3705 1.0027 0.098 Uiso 1 1 calc R . .
C13 C 1.0486(6) 0.4001(3) 1.0405(4) 0.090(2) Uani 1 1 d . . .
H13 H 1.0706 0.3964 1.0906 0.109 Uiso 1 1 calc R . .
C14 C 0.9514(6) 0.4205(3) 1.0215(4) 0.0716(19) Uani 1 1 d . . .
C15 C 0.9222(6) 0.4268(3) 0.9481(5) 0.086(2) Uani 1 1 d . . .
H15 H 0.8564 0.4402 0.9339 0.103 Uiso 1 1 calc R . .
C16 C 0.9871(6) 0.4139(4) 0.8940(4) 0.093(2) Uani 1 1 d . . .
H16 H 0.9662 0.4201 0.8441 0.112 Uiso 1 1 calc R . .
C17 C 0.8797(7) 0.4365(3) 1.0792(5) 0.107(3) Uani 1 1 d . . .
H17A H 0.8299 0.4051 1.0821 0.160 Uiso 1 1 calc R . .
H17B H 0.8457 0.4736 1.0657 0.160 Uiso 1 1 calc R . .
H17C H 0.9177 0.4410 1.1267 0.160 Uiso 1 1 calc R . .
N41 N 0.9981(3) 0.0097(2) 0.6795(2) 0.0527(12) Uani 1 1 d . . .
C42 C 0.9352(4) -0.0043(2) 0.7329(3) 0.0411(12) Uani 1 1 d . . .
N43 N 0.9577(4) -0.06088(19) 0.7543(2) 0.0541(12) Uani 1 1 d . . .
C44 C 1.0460(5) -0.0865(3) 0.7180(4) 0.081(2) Uani 1 1 d . . .
H44A H 1.0295 -0.1256 0.6964 0.097 Uiso 1 1 calc R . .
H44B H 1.1058 -0.0902 0.7530 0.097 Uiso 1 1 calc R . .
C45 C 1.0623(5) -0.0405(3) 0.6590(4) 0.078(2) Uani 1 1 d . . .
H45A H 1.1336 -0.0287 0.6600 0.094 Uiso 1 1 calc R . .
H45B H 1.0403 -0.0557 0.6098 0.094 Uiso 1 1 calc R . .
C51 C 0.9958(4) 0.0617(2) 0.6329(3) 0.0495(13) Uani 1 1 d . . .
C52 C 1.0711(4) 0.1056(3) 0.6455(3) 0.0596(16) Uani 1 1 d . . .
C53 C 1.0702(5) 0.1540(3) 0.5975(3) 0.0674(17) Uani 1 1 d . . .
H53 H 1.1204 0.1835 0.6051 0.081 Uiso 1 1 calc R . .
C54 C 0.9968(5) 0.1602(3) 0.5385(3) 0.0658(17) Uani 1 1 d . . .
C55 C 0.9264(4) 0.1149(3) 0.5256(3) 0.0583(15) Uani 1 1 d . . .
H55 H 0.8782 0.1180 0.4850 0.070 Uiso 1 1 calc R . .
C56 C 0.9251(4) 0.0647(2) 0.5715(3) 0.0485(13) Uani 1 1 d . . .
C57 C 1.1496(5) 0.1014(4) 0.7112(4) 0.087(2) Uani 1 1 d . . .
H57A H 1.1160 0.1032 0.7565 0.130 Uiso 1 1 calc R . .
H57B H 1.1968 0.1344 0.7097 0.130 Uiso 1 1 calc R . .
H57C H 1.1861 0.0641 0.7091 0.130 Uiso 1 1 calc R . .
C58 C 0.9950(6) 0.2146(3) 0.4879(4) 0.100(3) Uani 1 1 d . . .
H58A H 0.9289 0.2179 0.4612 0.150 Uiso 1 1 calc R . .
H58B H 1.0463 0.2102 0.4531 0.150 Uiso 1 1 calc R . .
H58C H 1.0085 0.2502 0.5172 0.150 Uiso 1 1 calc R . .
C59 C 0.8496(5) 0.0146(3) 0.5529(3) 0.0659(17) Uani 1 1 d . . .
H59A H 0.8047 0.0107 0.5922 0.099 Uiso 1 1 calc R . .
H59B H 0.8860 -0.0225 0.5477 0.099 Uiso 1 1 calc R . .
H59C H 0.8103 0.0236 0.5071 0.099 Uiso 1 1 calc R . .
C61 C 0.9106(4) -0.0995(2) 0.8052(3) 0.0474(13) Uani 1 1 d . . .
C62 C 0.8359(5) -0.1388(2) 0.7760(4) 0.0661(17) Uani 1 1 d . . .
C63 C 0.8018(6) -0.1824(3) 0.8226(5) 0.088(2) Uani 1 1 d . . .
H63 H 0.7527 -0.2094 0.8029 0.106 Uiso 1 1 calc R . .
C64 C 0.8353(6) -0.1883(3) 0.8953(6) 0.092(3) Uani 1 1 d . . .
C65 C 0.9091(6) -0.1483(3) 0.9236(4) 0.079(2) Uani 1 1 d . . .
H65 H 0.9332 -0.1516 0.9734 0.095 Uiso 1 1 calc R . .
C66 C 0.9495(5) -0.1023(2) 0.8798(3) 0.0584(16) Uani 1 1 d . . .
C67 C 0.7960(6) -0.1385(3) 0.6955(4) 0.098(3) Uani 1 1 d . . .
H67A H 0.8506 -0.1477 0.6650 0.147 Uiso 1 1 calc R . .
H67B H 0.7688 -0.0994 0.6826 0.147 Uiso 1 1 calc R . .
H67C H 0.7429 -0.1681 0.6876 0.147 Uiso 1 1 calc R . .
C68 C 0.7986(8) -0.2368(4) 0.9472(6) 0.170(5) Uani 1 1 d . . .
H68A H 0.7900 -0.2195 0.9951 0.255 Uiso 1 1 calc R . .
H68B H 0.8482 -0.2685 0.9524 0.255 Uiso 1 1 calc R . .
H68C H 0.7344 -0.2527 0.9266 0.255 Uiso 1 1 calc R . .
C69 C 1.0319(6) -0.0610(3) 0.9101(4) 0.091(2) Uani 1 1 d . . .
H69A H 1.0144 -0.0204 0.8963 0.136 Uiso 1 1 calc R . .
H69B H 1.0952 -0.0718 0.8903 0.136 Uiso 1 1 calc R . .
H69C H 1.0391 -0.0643 0.9634 0.136 Uiso 1 1 calc R . .
C71 C 0.5914(4) 0.1248(2) 0.8187(3) 0.0478(13) Uani 1 1 d . . .
H71 H 0.5605 0.0913 0.7895 0.057 Uiso 1 1 calc R . .
C72 C 0.5109(5) 0.1438(3) 0.8698(4) 0.078(2) Uani 1 1 d . . .
H72A H 0.5356 0.1783 0.8989 0.094 Uiso 1 1 calc R . .
H72B H 0.4994 0.1112 0.9041 0.094 Uiso 1 1 calc R . .
C73 C 0.4100(5) 0.1599(4) 0.8263(4) 0.101(3) Uani 1 1 d . . .
H73A H 0.3824 0.1245 0.8004 0.121 Uiso 1 1 calc R . .
H73B H 0.3612 0.1730 0.8607 0.121 Uiso 1 1 calc R . .
C74 C 0.4245(5) 0.2093(3) 0.7705(4) 0.087(2) Uani 1 1 d . . .
H74A H 0.3605 0.2164 0.7411 0.104 Uiso 1 1 calc R . .
H74B H 0.4439 0.2462 0.7967 0.104 Uiso 1 1 calc R . .
C75 C 0.5047(5) 0.1930(3) 0.7204(4) 0.0734(18) Uani 1 1 d . . .
H75A H 0.5167 0.2270 0.6886 0.088 Uiso 1 1 calc R . .
H75B H 0.4801 0.1599 0.6887 0.088 Uiso 1 1 calc R . .
C76 C 0.6050(4) 0.1748(3) 0.7620(3) 0.0618(16) Uani 1 1 d . . .
H76A H 0.6351 0.2097 0.7876 0.074 Uiso 1 1 calc R . .
H76B H 0.6519 0.1613 0.7265 0.074 Uiso 1 1 calc R . .
C81 C 0.7694(4) 0.1479(2) 0.9341(3) 0.0430(12) Uani 1 1 d . . .
H81 H 0.8363 0.1306 0.9502 0.052 Uiso 1 1 calc R . .
C82 C 0.7176(5) 0.1588(3) 1.0070(3) 0.0639(16) Uani 1 1 d . . .
H82A H 0.6514 0.1775 0.9954 0.077 Uiso 1 1 calc R . .
H82B H 0.7064 0.1204 1.0308 0.077 Uiso 1 1 calc R . .
C83 C 0.7825(5) 0.1989(3) 1.0606(3) 0.0731(19) Uani 1 1 d . . .
H83A H 0.7448 0.2074 1.1036 0.088 Uiso 1 1 calc R . .
H83B H 0.8442 0.1774 1.0780 0.088 Uiso 1 1 calc R . .
C84 C 0.8118(5) 0.2573(3) 1.0261(4) 0.0714(18) Uani 1 1 d . . .
H84A H 0.8583 0.2791 1.0610 0.086 Uiso 1 1 calc R . .
H84B H 0.7511 0.2817 1.0157 0.086 Uiso 1 1 calc R . .
C85 C 0.8626(5) 0.2469(3) 0.9548(3) 0.0665(17) Uani 1 1 d . . .
H85A H 0.9273 0.2264 0.9659 0.080 Uiso 1 1 calc R . .
H85B H 0.8765 0.2853 0.9321 0.080 Uiso 1 1 calc R . .
C86 C 0.7941(5) 0.2090(2) 0.9003(3) 0.0545(15) Uani 1 1 d . . .
H86A H 0.8283 0.2027 0.8551 0.065 Uiso 1 1 calc R . .
H86B H 0.7309 0.2306 0.8872 0.065 Uiso 1 1 calc R . .
C91 C 0.6707(4) 0.0318(2) 0.9240(3) 0.0497(14) Uani 1 1 d . . .
H91 H 0.6383 0.0500 0.9657 0.060 Uiso 1 1 calc R . .
C92 C 0.5945(5) -0.0136(3) 0.8869(3) 0.0677(17) Uani 1 1 d . . .
H92A H 0.5332 0.0073 0.8675 0.081 Uiso 1 1 calc R . .
H92B H 0.6246 -0.0330 0.8456 0.081 Uiso 1 1 calc R . .
C93 C 0.5667(6) -0.0612(3) 0.9433(4) 0.079(2) Uani 1 1 d . . .
H93A H 0.5322 -0.0420 0.9826 0.095 Uiso 1 1 calc R . .
H93B H 0.5197 -0.0900 0.9187 0.095 Uiso 1 1 calc R . .
C94 C 0.6589(6) -0.0936(3) 0.9763(5) 0.095(3) Uani 1 1 d . . .
H94A H 0.6901 -0.1158 0.9377 0.115 Uiso 1 1 calc R . .
H94B H 0.6388 -0.1221 1.0133 0.115 Uiso 1 1 calc R . .
C95 C 0.7353(6) -0.0497(3) 1.0123(4) 0.097(3) Uani 1 1 d . . .
H95A H 0.7963 -0.0711 1.0312 0.117 Uiso 1 1 calc R . .
H95B H 0.7063 -0.0302 1.0541 0.117 Uiso 1 1 calc R . .
C96 C 0.7638(5) -0.0019(3) 0.9561(4) 0.0699(18) Uani 1 1 d . . .
H96A H 0.8119 0.0263 0.9806 0.084 Uiso 1 1 calc R . .
H96B H 0.7970 -0.0212 0.9162 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
C1 Ru1 C42 100.0(2) . . ?
C1 Ru1 Cl2 89.99(16) . . ?
C42 Ru1 Cl2 91.85(13) . . ?
C1 Ru1 Cl3 95.36(16) . . ?
C42 Ru1 Cl3 87.88(13) . . ?
Cl2 Ru1 Cl3 174.61(5) . . ?
C1 Ru1 P5 96.43(15) . . ?
C42 Ru1 P5 163.55(14) . . ?
Cl2 Ru1 P5 87.80(5) . . ?
Cl3 Ru1 P5 90.93(5) . . ?
C71 P5 C81 110.5(2) . . ?
C71 P5 C91 104.9(2) . . ?
C81 P5 C91 102.2(2) . . ?
C71 P5 Ru1 116.16(17) . . ?
C81 P5 Ru1 114.14(17) . . ?
C91 P5 Ru1 107.36(17) . . ?
C2 C1 Ru1 128.1(4) . . ?
C3 C2 C1 178.1(6) . . ?
C2 C3 C4 177.0(6) . . ?
C8 C4 C3 127.6(6) . . ?
C8 C4 C5 111.4(6) . . ?
C3 C4 C5 121.0(6) . . ?
N6 C5 C4 102.7(6) . . ?
C5 N6 C7 111.8(5) . . ?
C5 N6 S11 124.6(5) . . ?
C7 N6 S11 119.2(5) . . ?
N6 C7 C8 101.3(6) . . ?
C4 C8 C7 112.8(7) . . ?
O11' S11 O11 118.7(4) . . ?
O11' S11 N6 108.6(4) . . ?
O11 S11 N6 105.1(3) . . ?
O11' S11 C11 110.1(4) . . ?
O11 S11 C11 106.0(4) . . ?
N6 S11 C11 107.9(3) . . ?
C12 C11 C16 119.1(7) . . ?
C12 C11 S11 120.9(6) . . ?
C16 C11 S11 119.7(6) . . ?
C11 C12 C13 119.6(7) . . ?
C14 C13 C12 122.2(7) . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 C17 120.6(7) . . ?
C13 C14 C17 121.9(7) . . ?
C14 C15 C16 121.9(7) . . ?
C15 C16 C11 119.5(7) . . ?
C42 N41 C51 128.3(4) . . ?
C42 N41 C45 113.5(4) . . ?
C51 N41 C45 117.1(4) . . ?
N43 C42 N41 106.7(4) . . ?
N43 C42 Ru1 125.1(4) . . ?
N41 C42 Ru1 127.9(4) . . ?
C42 N43 C61 130.5(4) . . ?
C42 N43 C44 113.2(4) . . ?
C61 N43 C44 116.3(4) . . ?
N43 C44 C45 102.1(5) . . ?
N41 C45 C44 102.9(5) . . ?
C56 C51 C52 121.2(5) . . ?
C56 C51 N41 119.3(5) . . ?
C52 C51 N41 119.2(5) . . ?
C53 C52 C51 118.2(5) . . ?
C53 C52 C57 120.7(6) . . ?
C51 C52 C57 121.1(6) . . ?
C52 C53 C54 122.0(6) . . ?
C55 C54 C53 118.5(6) . . ?
C55 C54 C58 120.3(6) . . ?
C53 C54 C58 121.3(6) . . ?
C54 C55 C56 121.8(5) . . ?
C51 C56 C55 118.2(5) . . ?
C51 C56 C59 121.7(5) . . ?
C55 C56 C59 120.0(5) . . ?
C62 C61 C66 121.9(5) . . ?
C62 C61 N43 117.6(5) . . ?
C66 C61 N43 120.0(5) . . ?
C63 C62 C61 117.8(7) . . ?
C63 C62 C67 119.1(7) . . ?
C61 C62 C67 123.0(6) . . ?
C64 C63 C62 124.1(8) . . ?
C63 C64 C65 117.3(7) . . ?
C63 C64 C68 124.4(9) . . ?
C65 C64 C68 118.2(9) . . ?
C64 C65 C66 122.6(7) . . ?
C61 C66 C65 116.3(6) . . ?
C61 C66 C69 121.6(6) . . ?
C65 C66 C69 122.1(6) . . ?
C72 C71 C76 109.1(5) . . ?
C72 C71 P5 116.2(4) . . ?
C76 C71 P5 115.2(4) . . ?
C71 C72 C73 111.7(5) . . ?
C74 C73 C72 111.3(6) . . ?
C75 C74 C73 111.1(6) . . ?
C74 C75 C76 113.2(5) . . ?
C75 C76 C71 112.4(5) . . ?
C86 C81 C82 108.7(4) . . ?
C86 C81 P5 113.0(3) . . ?
C82 C81 P5 119.5(4) . . ?
C83 C82 C81 111.6(5) . . ?
C84 C83 C82 113.0(5) . . ?
C83 C84 C85 111.4(5) . . ?
C84 C85 C86 110.7(5) . . ?
C85 C86 C81 111.3(4) . . ?
C96 C91 C92 108.7(5) . . ?
C96 C91 P5 109.3(4) . . ?
C92 C91 P5 116.6(4) . . ?
C93 C92 C91 110.4(5) . . ?
C94 C93 C92 111.7(6) . . ?
C93 C94 C95 110.5(5) . . ?
C94 C95 C96 110.6(6) . . ?
C91 C96 C95 111.4(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.838(5) . ?
Ru1 C42 2.087(5) . ?
Ru1 Cl2 2.3857(14) . ?
Ru1 Cl3 2.3864(13) . ?
Ru1 P5 2.4397(14) . ?
P5 C71 1.851(5) . ?
P5 C81 1.853(5) . ?
P5 C91 1.854(5) . ?
C1 C2 1.385(7) . ?
C2 C3 1.201(7) . ?
C3 C4 1.418(8) . ?
C4 C8 1.325(8) . ?
C4 C5 1.487(9) . ?
C5 N6 1.466(8) . ?
N6 C7 1.485(8) . ?
N6 S11 1.594(6) . ?
C7 C8 1.489(9) . ?
S11 O11' 1.403(6) . ?
S11 O11 1.437(6) . ?
S11 C11 1.761(7) . ?
C11 C12 1.358(9) . ?
C11 C16 1.391(9) . ?
C12 C13 1.372(10) . ?
C13 C14 1.369(9) . ?
C14 C15 1.355(9) . ?
C14 C17 1.498(10) . ?
C15 C16 1.373(10) . ?
N41 C42 1.353(6) . ?
N41 C51 1.427(6) . ?
N41 C45 1.463(7) . ?
C42 N43 1.341(6) . ?
N43 C61 1.430(6) . ?
N43 C44 1.487(7) . ?
C44 C45 1.503(8) . ?
C51 C56 1.387(7) . ?
C51 C52 1.393(8) . ?
C52 C53 1.380(8) . ?
C52 C57 1.508(8) . ?
C53 C54 1.382(8) . ?
C54 C55 1.372(8) . ?
C54 C58 1.514(8) . ?
C55 C56 1.390(7) . ?
C56 C59 1.510(7) . ?
C61 C62 1.386(8) . ?
C61 C66 1.399(7) . ?
C62 C63 1.379(9) . ?
C62 C67 1.501(8) . ?
C63 C64 1.354(10) . ?
C64 C65 1.381(10) . ?
C64 C68 1.528(10) . ?
C65 C66 1.419(9) . ?
C66 C69 1.488(8) . ?
C71 C72 1.515(7) . ?
C71 C76 1.529(7) . ?
C72 C73 1.526(8) . ?
C73 C74 1.511(9) . ?
C74 C75 1.483(9) . ?
C75 C76 1.516(7) . ?
C81 C86 1.533(7) . ?
C81 C82 1.545(7) . ?
C82 C83 1.524(8) . ?
C83 C84 1.502(8) . ?
C84 C85 1.510(8) . ?
C85 C86 1.529(7) . ?
C91 C96 1.507(7) . ?
C91 C92 1.535(7) . ?
C92 C93 1.530(8) . ?
C93 C94 1.490(10) . ?
C94 C95 1.508(10) . ?
C95 C96 1.534(8) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P5 C71 48.1(2) . . . . ?
C42 Ru1 P5 C71 -130.7(5) . . . . ?
Cl2 Ru1 P5 C71 -41.60(19) . . . . ?
Cl3 Ru1 P5 C71 143.64(19) . . . . ?
C1 Ru1 P5 C81 -82.3(2) . . . . ?
C42 Ru1 P5 C81 98.9(5) . . . . ?
Cl2 Ru1 P5 C81 -172.03(17) . . . . ?
Cl3 Ru1 P5 C81 13.21(17) . . . . ?
C1 Ru1 P5 C91 165.2(2) . . . . ?
C42 Ru1 P5 C91 -13.6(5) . . . . ?
Cl2 Ru1 P5 C91 75.4(2) . . . . ?
Cl3 Ru1 P5 C91 -99.3(2) . . . . ?
C42 Ru1 C1 C2 -96.4(5) . . . . ?
Cl2 Ru1 C1 C2 171.7(5) . . . . ?
Cl3 Ru1 C1 C2 -7.6(5) . . . . ?
P5 Ru1 C1 C2 83.9(5) . . . . ?
Ru1 C1 C2 C3 124(19) . . . . ?
C1 C2 C3 C4 -147(16) . . . . ?
C2 C3 C4 C8 -153(12) . . . . ?
C2 C3 C4 C5 27(13) . . . . ?
C8 C4 C5 N6 -1.3(9) . . . . ?
C3 C4 C5 N6 178.5(6) . . . . ?
C4 C5 N6 C7 1.2(8) . . . . ?
C4 C5 N6 S11 157.2(5) . . . . ?
C5 N6 C7 C8 -0.6(9) . . . . ?
S11 N6 C7 C8 -158.1(5) . . . . ?
C3 C4 C8 C7 -178.8(7) . . . . ?
C5 C4 C8 C7 1.0(10) . . . . ?
N6 C7 C8 C4 -0.2(9) . . . . ?
C5 N6 S11 O11' -177.2(6) . . . . ?
C7 N6 S11 O11' -22.7(7) . . . . ?
C5 N6 S11 O11 54.9(7) . . . . ?
C7 N6 S11 O11 -150.7(6) . . . . ?
C5 N6 S11 C11 -57.9(7) . . . . ?
C7 N6 S11 C11 96.6(6) . . . . ?
O11' S11 C11 C12 -109.7(6) . . . . ?
O11 S11 C11 C12 19.9(7) . . . . ?
N6 S11 C11 C12 132.0(6) . . . . ?
O11' S11 C11 C16 65.0(7) . . . . ?
O11 S11 C11 C16 -165.4(6) . . . . ?
N6 S11 C11 C16 -53.3(7) . . . . ?
C16 C11 C12 C13 0.7(11) . . . . ?
S11 C11 C12 C13 175.4(6) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C12 C13 C14 C15 -1.5(11) . . . . ?
C12 C13 C14 C17 179.6(7) . . . . ?
C13 C14 C15 C16 -0.6(11) . . . . ?
C17 C14 C15 C16 178.4(7) . . . . ?
C14 C15 C16 C11 2.6(12) . . . . ?
C12 C11 C16 C15 -2.6(11) . . . . ?
S11 C11 C16 C15 -177.5(6) . . . . ?
C51 N41 C42 N43 171.6(5) . . . . ?
C45 N41 C42 N43 4.2(6) . . . . ?
C51 N41 C42 Ru1 -14.1(8) . . . . ?
C45 N41 C42 Ru1 178.5(4) . . . . ?
C1 Ru1 C42 N43 -172.7(4) . . . . ?
Cl2 Ru1 C42 N43 -82.4(4) . . . . ?
Cl3 Ru1 C42 N43 92.2(4) . . . . ?
P5 Ru1 C42 N43 6.1(8) . . . . ?
C1 Ru1 C42 N41 13.9(5) . . . . ?
Cl2 Ru1 C42 N41 104.2(4) . . . . ?
Cl3 Ru1 C42 N41 -81.2(4) . . . . ?
P5 Ru1 C42 N41 -167.3(3) . . . . ?
N41 C42 N43 C61 -175.4(5) . . . . ?
Ru1 C42 N43 C61 10.1(8) . . . . ?
N41 C42 N43 C44 4.4(6) . . . . ?
Ru1 C42 N43 C44 -170.2(4) . . . . ?
C42 N43 C44 C45 -10.5(7) . . . . ?
C61 N43 C44 C45 169.2(5) . . . . ?
C42 N41 C45 C44 -10.5(7) . . . . ?
C51 N41 C45 C44 -179.4(5) . . . . ?
N43 C44 C45 N41 11.6(7) . . . . ?
C42 N41 C51 C56 -78.9(7) . . . . ?
C45 N41 C51 C56 88.1(7) . . . . ?
C42 N41 C51 C52 107.5(6) . . . . ?
C45 N41 C51 C52 -85.5(7) . . . . ?
C56 C51 C52 C53 3.5(8) . . . . ?
N41 C51 C52 C53 176.9(5) . . . . ?
C56 C51 C52 C57 -178.4(5) . . . . ?
N41 C51 C52 C57 -5.0(8) . . . . ?
C51 C52 C53 C54 0.5(9) . . . . ?
C57 C52 C53 C54 -177.6(6) . . . . ?
C52 C53 C54 C55 -3.3(10) . . . . ?
C52 C53 C54 C58 178.1(6) . . . . ?
C53 C54 C55 C56 2.2(9) . . . . ?
C58 C54 C55 C56 -179.2(6) . . . . ?
C52 C51 C56 C55 -4.6(8) . . . . ?
N41 C51 C56 C55 -178.0(5) . . . . ?
C52 C51 C56 C59 174.0(5) . . . . ?
N41 C51 C56 C59 0.5(8) . . . . ?
C54 C55 C56 C51 1.7(8) . . . . ?
C54 C55 C56 C59 -176.9(5) . . . . ?
C42 N43 C61 C62 94.2(7) . . . . ?
C44 N43 C61 C62 -85.5(6) . . . . ?
C42 N43 C61 C66 -94.2(7) . . . . ?
C44 N43 C61 C66 86.0(6) . . . . ?
C66 C61 C62 C63 -1.4(8) . . . . ?
N43 C61 C62 C63 170.0(5) . . . . ?
C66 C61 C62 C67 -177.4(6) . . . . ?
N43 C61 C62 C67 -6.0(8) . . . . ?
C61 C62 C63 C64 1.3(10) . . . . ?
C67 C62 C63 C64 177.5(7) . . . . ?
C62 C63 C64 C65 -0.7(11) . . . . ?
C62 C63 C64 C68 -179.5(7) . . . . ?
C63 C64 C65 C66 0.1(10) . . . . ?
C68 C64 C65 C66 179.0(6) . . . . ?
C62 C61 C66 C65 0.8(8) . . . . ?
N43 C61 C66 C65 -170.4(5) . . . . ?
C62 C61 C66 C69 178.2(5) . . . . ?
N43 C61 C66 C69 7.0(8) . . . . ?
C64 C65 C66 C61 -0.1(9) . . . . ?
C64 C65 C66 C69 -177.5(6) . . . . ?
C81 P5 C71 C72 -55.2(5) . . . . ?
C91 P5 C71 C72 54.3(5) . . . . ?
Ru1 P5 C71 C72 172.7(4) . . . . ?
C81 P5 C71 C76 74.2(4) . . . . ?
C91 P5 C71 C76 -176.3(4) . . . . ?
Ru1 P5 C71 C76 -57.9(4) . . . . ?
C76 C71 C72 C73 55.8(7) . . . . ?
P5 C71 C72 C73 -171.9(5) . . . . ?
C71 C72 C73 C74 -57.3(8) . . . . ?
C72 C73 C74 C75 54.7(9) . . . . ?
C73 C74 C75 C76 -53.2(8) . . . . ?
C74 C75 C76 C71 53.7(8) . . . . ?
C72 C71 C76 C75 -53.7(7) . . . . ?
P5 C71 C76 C75 173.5(4) . . . . ?
C71 P5 C81 C86 -59.1(4) . . . . ?
C91 P5 C81 C86 -170.4(4) . . . . ?
Ru1 P5 C81 C86 74.0(4) . . . . ?
C71 P5 C81 C82 70.7(5) . . . . ?
C91 P5 C81 C82 -40.5(5) . . . . ?
Ru1 P5 C81 C82 -156.1(4) . . . . ?
C86 C81 C82 C83 -54.7(6) . . . . ?
P5 C81 C82 C83 173.6(4) . . . . ?
C81 C82 C83 C84 53.8(7) . . . . ?
C82 C83 C84 C85 -53.6(7) . . . . ?
C83 C84 C85 C86 55.4(7) . . . . ?
C84 C85 C86 C81 -58.7(7) . . . . ?
C82 C81 C86 C85 57.6(6) . . . . ?
P5 C81 C86 C85 -167.2(4) . . . . ?
C71 P5 C91 C96 172.5(4) . . . . ?
C81 P5 C91 C96 -72.0(4) . . . . ?
Ru1 P5 C91 C96 48.4(4) . . . . ?
C71 P5 C91 C92 48.9(5) . . . . ?
C81 P5 C91 C92 164.3(4) . . . . ?
Ru1 P5 C91 C92 -75.2(4) . . . . ?
C96 C91 C92 C93 57.2(6) . . . . ?
P5 C91 C92 C93 -178.8(4) . . . . ?
C91 C92 C93 C94 -57.7(7) . . . . ?
C92 C93 C94 C95 56.8(8) . . . . ?
C93 C94 C95 C96 -56.1(8) . . . . ?
C92 C91 C96 C95 -57.9(7) . . . . ?
P5 C91 C96 C95 174.0(5) . . . . ?
C94 C95 C96 C91 57.9(8) . . . . ?
