#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:51:34 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518443.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_4518443
loop_
_publ_author_name
'Gupta, Saswata'
'Sabbasani, Venkata R.'
'Su, Siyuan'
'Wink, Donald J.'
'Lee, Daesung'
_publ_section_title
;
 Alkene-Chelated Ruthenium Alkylidenes: A Missing Link to New Catalysts
;
_journal_issue                   4
_journal_name_full               'ACS Catalysis'
_journal_page_first              1977
_journal_page_last               1987
_journal_paper_doi               10.1021/acscatal.0c04972
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C41 H42 Cl2 N3 O3 Ru S'
_chemical_formula_weight         828.81
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                 98.664(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9001(7)
_cell_length_b                   16.3943(10)
_cell_length_c                   21.6403(14)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.6437
_cell_measurement_theta_min      2.26
_cell_volume                     3823.0(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  CCD
_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  0.0999
_diffrn_reflns_av_sigmaI/netI    0.0751
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            47856
_diffrn_reflns_theta_full        24.14
_diffrn_reflns_theta_max         24.14
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9381
_exptl_absorpt_correction_T_min  0.8053
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.901
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0497
_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)+(0.1000P)²+0.8085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1417
_reflns_number_gt                4182
_reflns_number_total             6063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cs0c04972_si_015.cif
_cod_data_source_block           Compound13q'
_cod_depositor_comments
'Adding full bibliography for 4518430--4518444.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518443
_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.60368(4) 0.34175(2) 0.322063(18) 0.02583(17) Uani 1 1 d . . .
Cl1 Cl 0.80842(11) 0.30912(9) 0.31366(6) 0.0404(4) Uani 1 1 d . . .
Cl2 Cl 0.59397(13) 0.42939(9) 0.23493(7) 0.0493(4) Uani 1 1 d . . .
C1 C 0.6434(5) 0.1179(4) 0.2561(3) 0.0402(14) Uani 1 1 d . . .
H00J H 0.6344 0.0834 0.2893 0.048 Uiso 1 1 calc R . .
C2 C 0.7068(5) 0.0968(4) 0.2037(3) 0.0515(16) Uani 1 1 d . . .
H00Z H 0.7505 0.0490 0.1990 0.062 Uiso 1 1 calc R . .
O3 O 0.6897(4) 0.1613(3) 0.1624(2) 0.0623(13) Uani 1 1 d . . .
C4 C 0.6328(6) 0.2258(4) 0.1906(3) 0.0463(15) Uani 1 1 d . . .
H00H H 0.5590 0.2442 0.1634 0.056 Uiso 1 1 calc R . .
H00I H 0.6895 0.2715 0.1987 0.056 Uiso 1 1 calc R . .
C5 C 0.5998(4) 0.1944(3) 0.2495(2) 0.0275(12) Uani 1 1 d . . .
C6 C 0.5340(4) 0.2438(3) 0.2914(2) 0.0263(12) Uani 1 1 d . . .
C7 C 0.4100(4) 0.2135(3) 0.2957(2) 0.0268(12) Uani 1 1 d . . .
C8 C 0.3602(4) 0.1392(3) 0.2764(2) 0.0323(13) Uani 1 1 d . . .
H00F H 0.3987 0.1006 0.2543 0.039 Uiso 1 1 calc R . .
C9 C 0.2418(5) 0.1299(3) 0.2949(3) 0.0353(13) Uani 1 1 d . . .
C10 C 0.1557(5) 0.0659(4) 0.2874(3) 0.0525(17) Uani 1 1 d . . .
H00V H 0.1721 0.0174 0.2679 0.063 Uiso 1 1 calc R . .
C11 C 0.0464(6) 0.0778(4) 0.3100(4) 0.076(2) Uani 1 1 d . . .
H013 H -0.0128 0.0366 0.3049 0.091 Uiso 1 1 calc R . .
C12 C 0.0211(6) 0.1479(4) 0.3397(5) 0.087(3) Uani 1 1 d . . .
H018 H -0.0544 0.1529 0.3544 0.104 Uiso 1 1 calc R . .
C13 C 0.1056(6) 0.2119(4) 0.3483(4) 0.073(2) Uani 1 1 d . . .
H016 H 0.0890 0.2597 0.3687 0.088 Uiso 1 1 calc R . .
C14 C 0.2158(4) 0.2004(3) 0.3250(3) 0.0411(15) Uani 1 1 d . . .
N15 N 0.3198(4) 0.2542(2) 0.3279(2) 0.0339(11) Uani 1 1 d . . .
O15 O 0.4181(3) 0.3883(2) 0.32409(16) 0.0367(9) Uani 1 1 d . . .
S15 S 0.29644(12) 0.35291(8) 0.32095(7) 0.0382(4) Uani 1 1 d . . .
O16 O 0.2233(4) 0.3779(2) 0.3666(2) 0.0552(11) Uani 1 1 d . . .
C21 C 0.2135(5) 0.3674(3) 0.2459(3) 0.0420(15) Uani 1 1 d . . .
C22 C 0.0832(6) 0.3644(4) 0.2377(4) 0.062(2) Uani 1 1 d . . .
H010 H 0.0401 0.3589 0.2714 0.074 Uiso 1 1 calc R . .
C23 C 0.0215(7) 0.3700(4) 0.1765(5) 0.078(3) Uani 1 1 d . . .
H01K H -0.0648 0.3681 0.1698 0.094 Uiso 1 1 calc R . .
C24 C 0.0813(8) 0.3781(5) 0.1260(4) 0.077(2) Uani 1 1 d . . .
C25 C 0.2086(7) 0.3797(4) 0.1360(3) 0.069(2) Uani 1 1 d . . .
H01L H 0.2509 0.3846 0.1020 0.083 Uiso 1 1 calc R . .
C26 C 0.2757(6) 0.3741(4) 0.1955(3) 0.0557(17) Uani 1 1 d . . .
H00Q H 0.3620 0.3750 0.2012 0.067 Uiso 1 1 calc R . .
C27 C 0.0075(8) 0.3829(6) 0.0608(4) 0.126(4) Uani 1 1 d . . .
H01S H -0.0496 0.3380 0.0545 0.189 Uiso 1 1 calc R . .
H01T H 0.0631 0.3804 0.0304 0.189 Uiso 1 1 calc R . .
H01U H -0.0378 0.4333 0.0561 0.189 Uiso 1 1 calc R . .
C70 C 0.6383(4) 0.3238(3) 0.4162(2) 0.0281(12) Uani 1 1 d . . .
N71 N 0.6026(4) 0.2702(3) 0.45655(18) 0.0375(11) Uani 1 1 d . . .
C72 C 0.6590(6) 0.2876(4) 0.5216(3) 0.0612(19) Uani 1 1 d . . .
H01I H 0.7235 0.2483 0.5362 0.073 Uiso 1 1 calc R . .
H01J H 0.5970 0.2867 0.5494 0.073 Uiso 1 1 calc R . .
C73 C 0.7121(6) 0.3712(4) 0.5177(3) 0.0510(16) Uani 1 1 d . . .
H01A H 0.6618 0.4120 0.5346 0.061 Uiso 1 1 calc R . .
H01B H 0.7965 0.3742 0.5396 0.061 Uiso 1 1 calc R . .
N74 N 0.7081(4) 0.3812(3) 0.44963(18) 0.0340(11) Uani 1 1 d . . .
C81 C 0.5387(5) 0.1938(3) 0.4449(2) 0.0356(13) Uani 1 1 d . . .
C82 C 0.4211(6) 0.1853(3) 0.4607(3) 0.0433(15) Uani 1 1 d . . .
C83 C 0.3635(6) 0.1105(4) 0.4528(3) 0.0492(16) Uani 1 1 d . . .
H00X H 0.2840 0.1046 0.4629 0.059 Uiso 1 1 calc R . .
C84 C 0.4207(6) 0.0437(4) 0.4301(2) 0.0436(15) Uani 1 1 d . . .
C85 C 0.5387(6) 0.0534(3) 0.4165(2) 0.0420(15) Uani 1 1 d . . .
H00O H 0.5777 0.0091 0.4010 0.050 Uiso 1 1 calc R . .
C86 C 0.6017(5) 0.1267(4) 0.4251(2) 0.0376(14) Uani 1 1 d . . .
C87 C 0.3554(6) 0.2553(4) 0.4867(3) 0.0658(19) Uani 1 1 d . . .
H01F H 0.2674 0.2466 0.4783 0.099 Uiso 1 1 calc R . .
H01G H 0.3756 0.3052 0.4673 0.099 Uiso 1 1 calc R . .
H01H H 0.3814 0.2588 0.5310 0.099 Uiso 1 1 calc R . .
C88 C 0.3556(7) -0.0377(4) 0.4207(3) 0.066(2) Uani 1 1 d . . .
H01C H 0.4139 -0.0807 0.4330 0.100 Uiso 1 1 calc R . .
H01D H 0.3216 -0.0442 0.3774 0.100 Uiso 1 1 calc R . .
H01E H 0.2899 -0.0400 0.4456 0.100 Uiso 1 1 calc R . .
C89 C 0.7348(5) 0.1337(4) 0.4149(3) 0.0539(17) Uani 1 1 d . . .
H00A H 0.7412 0.1734 0.3830 0.081 Uiso 1 1 calc R . .
H00B H 0.7632 0.0818 0.4022 0.081 Uiso 1 1 calc R . .
H00C H 0.7850 0.1503 0.4531 0.081 Uiso 1 1 calc R . .
C91 C 0.7673(5) 0.4501(3) 0.4257(2) 0.0331(13) Uani 1 1 d . . .
C92 C 0.8962(5) 0.4459(3) 0.4250(2) 0.0373(14) Uani 1 1 d . . .
C93 C 0.9527(5) 0.5129(4) 0.4022(3) 0.0485(16) Uani 1 1 d . . .
H00T H 1.0376 0.5110 0.4009 0.058 Uiso 1 1 calc R . .
C94 C 0.8881(6) 0.5821(4) 0.3813(3) 0.0540(17) Uani 1 1 d . . .
C95 C 0.7634(6) 0.5846(4) 0.3849(3) 0.0521(17) Uani 1 1 d . . .
H017 H 0.7193 0.6317 0.3720 0.063 Uiso 1 1 calc R . .
C96 C 0.7002(5) 0.5197(4) 0.4068(3) 0.0439(15) Uani 1 1 d . . .
C97 C 0.9710(5) 0.3740(4) 0.4505(3) 0.0480(16) Uani 1 1 d . . .
H00D H 0.9884 0.3780 0.4952 0.072 Uiso 1 1 calc R . .
H00E H 1.0475 0.3728 0.4336 0.072 Uiso 1 1 calc R . .
H00G H 0.9252 0.3249 0.4391 0.072 Uiso 1 1 calc R . .
C98 C 0.9538(7) 0.6551(4) 0.3583(4) 0.083(2) Uani 1 1 d . . .
H01P H 0.8934 0.6943 0.3403 0.124 Uiso 1 1 calc R . .
H01Q H 1.0025 0.6376 0.3273 0.124 Uiso 1 1 calc R . .
H01R H 1.0070 0.6794 0.3927 0.124 Uiso 1 1 calc R . .
C99 C 0.5651(6) 0.5292(4) 0.4129(3) 0.068(2) Uani 1 1 d . . .
H01M H 0.5209 0.5511 0.3747 0.102 Uiso 1 1 calc R . .
H01N H 0.5572 0.5657 0.4468 0.102 Uiso 1 1 calc R . .
H01O H 0.5311 0.4770 0.4211 0.102 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'
Cl Cl 0.1484 0.1585 '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'
Ru Ru -1.2594 0.8363 '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'
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
C6 Ru1 C70 103.70(19) . . ?
C6 Ru1 O15 88.78(17) . . ?
C70 Ru1 O15 93.63(16) . . ?
C6 Ru1 Cl1 96.81(15) . . ?
C70 Ru1 Cl1 90.56(13) . . ?
O15 Ru1 Cl1 172.04(10) . . ?
C6 Ru1 Cl2 105.92(14) . . ?
C70 Ru1 Cl2 150.05(14) . . ?
O15 Ru1 Cl2 82.67(10) . . ?
Cl1 Ru1 Cl2 90.32(5) . . ?
C5 C1 C2 110.0(5) . . ?
C5 C1 H00J 125.0 . . ?
C2 C1 H00J 125.0 . . ?
O3 C2 C1 106.8(5) . . ?
O3 C2 H00Z 126.6 . . ?
C1 C2 H00Z 126.6 . . ?
C2 O3 C4 108.6(4) . . ?
O3 C4 C5 107.1(5) . . ?
O3 C4 H00H 110.3 . . ?
C5 C4 H00H 110.3 . . ?
O3 C4 H00I 110.3 . . ?
C5 C4 H00I 110.3 . . ?
H00H C4 H00I 108.6 . . ?
C1 C5 C4 107.0(4) . . ?
C1 C5 C6 130.1(5) . . ?
C4 C5 C6 122.9(5) . . ?
C7 C6 C5 113.1(4) . . ?
C7 C6 Ru1 127.4(4) . . ?
C5 C6 Ru1 118.9(3) . . ?
C8 C7 N15 106.8(4) . . ?
C8 C7 C6 127.8(4) . . ?
N15 C7 C6 125.2(4) . . ?
C7 C8 C9 110.2(5) . . ?
C7 C8 H00F 124.9 . . ?
C9 C8 H00F 124.9 . . ?
C14 C9 C10 120.1(5) . . ?
C14 C9 C8 107.7(5) . . ?
C10 C9 C8 132.2(5) . . ?
C11 C10 C9 117.2(6) . . ?
C11 C10 H00V 121.4 . . ?
C9 C10 H00V 121.4 . . ?
C12 C11 C10 122.5(6) . . ?
C12 C11 H013 118.7 . . ?
C10 C11 H013 118.7 . . ?
C11 C12 C13 121.4(6) . . ?
C11 C12 H018 119.3 . . ?
C13 C12 H018 119.3 . . ?
C14 C13 C12 116.2(6) . . ?
C14 C13 H016 121.9 . . ?
C12 C13 H016 121.9 . . ?
C9 C14 C13 122.6(5) . . ?
C9 C14 N15 108.7(4) . . ?
C13 C14 N15 128.7(6) . . ?
C14 N15 C7 106.6(4) . . ?
C14 N15 S15 119.6(3) . . ?
C7 N15 S15 121.1(3) . . ?
S15 O15 Ru1 135.5(2) . . ?
O16 S15 O15 117.4(2) . . ?
O16 S15 N15 108.5(2) . . ?
O15 S15 N15 105.3(2) . . ?
O16 S15 C21 109.9(3) . . ?
O15 S15 C21 109.4(2) . . ?
N15 S15 C21 105.6(2) . . ?
C26 C21 C22 120.8(6) . . ?
C26 C21 S15 120.0(4) . . ?
C22 C21 S15 119.0(5) . . ?
C23 C22 C21 116.9(7) . . ?
C23 C22 H010 121.6 . . ?
C21 C22 H010 121.6 . . ?
C24 C23 C22 123.2(7) . . ?
C24 C23 H01K 118.4 . . ?
C22 C23 H01K 118.4 . . ?
C23 C24 C25 118.1(7) . . ?
C23 C24 C27 120.0(8) . . ?
C25 C24 C27 121.9(9) . . ?
C24 C25 C26 121.8(7) . . ?
C24 C25 H01L 119.1 . . ?
C26 C25 H01L 119.1 . . ?
C21 C26 C25 119.3(6) . . ?
C21 C26 H00Q 120.4 . . ?
C25 C26 H00Q 120.4 . . ?
C24 C27 H01S 109.5 . . ?
C24 C27 H01T 109.5 . . ?
H01S C27 H01T 109.5 . . ?
C24 C27 H01U 109.5 . . ?
H01S C27 H01U 109.5 . . ?
H01T C27 H01U 109.5 . . ?
N71 C70 N74 107.7(4) . . ?
N71 C70 Ru1 136.1(4) . . ?
N74 C70 Ru1 116.1(3) . . ?
C70 N71 C81 129.7(4) . . ?
C70 N71 C72 112.1(4) . . ?
C81 N71 C72 117.2(4) . . ?
N71 C72 C73 103.4(5) . . ?
N71 C72 H01I 111.1 . . ?
C73 C72 H01I 111.1 . . ?
N71 C72 H01J 111.1 . . ?
C73 C72 H01J 111.1 . . ?
H01I C72 H01J 109.0 . . ?
N74 C73 C72 101.8(4) . . ?
N74 C73 H01A 111.4 . . ?
C72 C73 H01A 111.4 . . ?
N74 C73 H01B 111.4 . . ?
C72 C73 H01B 111.4 . . ?
H01A C73 H01B 109.3 . . ?
C70 N74 C91 127.1(4) . . ?
C70 N74 C73 112.8(4) . . ?
C91 N74 C73 119.9(4) . . ?
C82 C81 C86 120.9(5) . . ?
C82 C81 N71 119.2(5) . . ?
C86 C81 N71 119.5(5) . . ?
C83 C82 C81 118.8(6) . . ?
C83 C82 C87 119.5(6) . . ?
C81 C82 C87 121.7(5) . . ?
C82 C83 C84 121.8(6) . . ?
C82 C83 H00X 119.1 . . ?
C84 C83 H00X 119.1 . . ?
C85 C84 C83 118.0(5) . . ?
C85 C84 C88 120.7(6) . . ?
C83 C84 C88 121.2(6) . . ?
C84 C85 C86 122.4(5) . . ?
C84 C85 H00O 118.8 . . ?
C86 C85 H00O 118.8 . . ?
C85 C86 C81 117.8(5) . . ?
C85 C86 C89 121.2(5) . . ?
C81 C86 C89 120.9(5) . . ?
C82 C87 H01F 109.5 . . ?
C82 C87 H01G 109.5 . . ?
H01F C87 H01G 109.5 . . ?
C82 C87 H01H 109.5 . . ?
H01F C87 H01H 109.5 . . ?
H01G C87 H01H 109.5 . . ?
C84 C88 H01C 109.5 . . ?
C84 C88 H01D 109.5 . . ?
H01C C88 H01D 109.5 . . ?
C84 C88 H01E 109.5 . . ?
H01C C88 H01E 109.5 . . ?
H01D C88 H01E 109.5 . . ?
C86 C89 H00A 109.5 . . ?
C86 C89 H00B 109.5 . . ?
H00A C89 H00B 109.5 . . ?
C86 C89 H00C 109.5 . . ?
H00A C89 H00C 109.5 . . ?
H00B C89 H00C 109.5 . . ?
C96 C91 C92 121.4(5) . . ?
C96 C91 N74 120.6(5) . . ?
C92 C91 N74 117.9(5) . . ?
C93 C92 C91 117.5(5) . . ?
C93 C92 C97 120.7(5) . . ?
C91 C92 C97 121.7(5) . . ?
C94 C93 C92 122.5(6) . . ?
C94 C93 H00T 118.7 . . ?
C92 C93 H00T 118.7 . . ?
C95 C94 C93 117.9(6) . . ?
C95 C94 C98 121.1(6) . . ?
C93 C94 C98 121.0(7) . . ?
C94 C95 C96 122.9(6) . . ?
C94 C95 H017 118.6 . . ?
C96 C95 H017 118.6 . . ?
C91 C96 C95 117.7(5) . . ?
C91 C96 C99 122.6(6) . . ?
C95 C96 C99 119.5(6) . . ?
C92 C97 H00D 109.5 . . ?
C92 C97 H00E 109.5 . . ?
H00D C97 H00E 109.5 . . ?
C92 C97 H00G 109.5 . . ?
H00D C97 H00G 109.5 . . ?
H00E C97 H00G 109.5 . . ?
C94 C98 H01P 109.5 . . ?
C94 C98 H01Q 109.5 . . ?
H01P C98 H01Q 109.5 . . ?
C94 C98 H01R 109.5 . . ?
H01P C98 H01R 109.5 . . ?
H01Q C98 H01R 109.5 . . ?
C96 C99 H01M 109.5 . . ?
C96 C99 H01N 109.5 . . ?
H01M C99 H01N 109.5 . . ?
C96 C99 H01O 109.5 . . ?
H01M C99 H01O 109.5 . . ?
H01N C99 H01O 109.5 . . ?
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 C6 1.855(5) . ?
Ru1 C70 2.037(5) . ?
Ru1 O15 2.169(3) . ?
Ru1 Cl1 2.3285(13) . ?
Ru1 Cl2 2.3603(14) . ?
C1 C5 1.341(7) . ?
C1 C2 1.457(7) . ?
C1 H00J 0.9300 . ?
C2 O3 1.380(7) . ?
C2 H00Z 0.9300 . ?
O3 C4 1.412(6) . ?
C4 C5 1.469(7) . ?
C4 H00H 0.9700 . ?
C4 H00I 0.9700 . ?
C5 C6 1.479(7) . ?
C6 C7 1.456(6) . ?
C7 C8 1.372(7) . ?
C7 N15 1.451(6) . ?
C8 C9 1.416(7) . ?
C8 H00F 0.9300 . ?
C9 C14 1.377(8) . ?
C9 C10 1.400(7) . ?
C10 C11 1.368(8) . ?
C10 H00V 0.9300 . ?
C11 C12 1.365(10) . ?
C11 H013 0.9300 . ?
C12 C13 1.391(9) . ?
C12 H018 0.9300 . ?
C13 C14 1.385(8) . ?
C13 H016 0.9300 . ?
C14 N15 1.430(6) . ?
N15 S15 1.642(4) . ?
O15 S15 1.439(4) . ?
S15 O16 1.420(4) . ?
S15 C21 1.751(6) . ?
C21 C26 1.374(8) . ?
C21 C22 1.406(8) . ?
C22 C23 1.395(10) . ?
C22 H010 0.9300 . ?
C23 C24 1.360(11) . ?
C23 H01K 0.9300 . ?
C24 C25 1.372(10) . ?
C24 C27 1.518(10) . ?
C25 C26 1.384(9) . ?
C25 H01L 0.9300 . ?
C26 H00Q 0.9300 . ?
C27 H01S 0.9600 . ?
C27 H01T 0.9600 . ?
C27 H01U 0.9600 . ?
C70 N71 1.337(6) . ?
C70 N74 1.350(6) . ?
N71 C81 1.437(7) . ?
N71 C72 1.477(7) . ?
C72 C73 1.496(8) . ?
C72 H01I 0.9700 . ?
C72 H01J 0.9700 . ?
C73 N74 1.477(6) . ?
C73 H01A 0.9700 . ?
C73 H01B 0.9700 . ?
N74 C91 1.436(6) . ?
C81 C82 1.382(8) . ?
C81 C86 1.398(8) . ?
C82 C83 1.377(8) . ?
C82 C87 1.507(8) . ?
C83 C84 1.386(8) . ?
C83 H00X 0.9300 . ?
C84 C85 1.371(8) . ?
C84 C88 1.511(8) . ?
C85 C86 1.382(8) . ?
C85 H00O 0.9300 . ?
C86 C89 1.504(8) . ?
C87 H01F 0.9600 . ?
C87 H01G 0.9600 . ?
C87 H01H 0.9600 . ?
C88 H01C 0.9600 . ?
C88 H01D 0.9600 . ?
C88 H01E 0.9600 . ?
C89 H00A 0.9600 . ?
C89 H00B 0.9600 . ?
C89 H00C 0.9600 . ?
C91 C96 1.384(7) . ?
C91 C92 1.409(7) . ?
C92 C93 1.387(8) . ?
C92 C97 1.490(8) . ?
C93 C94 1.375(8) . ?
C93 H00T 0.9300 . ?
C94 C95 1.373(8) . ?
C94 C98 1.516(8) . ?
C95 C96 1.388(8) . ?
C95 H017 0.9300 . ?
C96 C99 1.506(8) . ?
C97 H00D 0.9600 . ?
C97 H00E 0.9600 . ?
C97 H00G 0.9600 . ?
C98 H01P 0.9600 . ?
C98 H01Q 0.9600 . ?
C98 H01R 0.9600 . ?
C99 H01M 0.9600 . ?
C99 H01N 0.9600 . ?
C99 H01O 0.9600 . ?
