#------------------------------------------------------------------------------
#$Date: 2021-03-04 04:51:34 +0200 (Thu, 04 Mar 2021) $
#$Revision: 262439 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/84/4518435.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_4518435
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            'C59 H75 Cl4 N3 O7 Ru S'
_chemical_formula_weight         1213.15
_chemical_name_common            vs_gh_2
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           'APEX3 v2015.5-2'
_cell_angle_alpha                90.610(9)
_cell_angle_beta                 105.904(8)
_cell_angle_gamma                113.609(8)
_cell_formula_units_Z            2
_cell_length_a                   12.580(3)
_cell_length_b                   13.814(4)
_cell_length_c                   19.537(5)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    200.(2)
_cell_measurement_theta_max      28.6416
_cell_measurement_theta_min      2.3407
_cell_volume                     2963.8(14)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1693
_diffrn_reflns_av_unetI/netI     0.1386
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            60461
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    0.533
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.49
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1268
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.160
_refine_diff_density_max         1.448
_refine_diff_density_min         -1.684
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         12790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+0.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2108
_refine_ls_wR_factor_ref         0.2415
_reflns_number_gt                8360
_reflns_number_total             12790
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c04972_si_008.cif
_cod_data_source_block           Compound10r'
_cod_depositor_comments
'Adding full bibliography for 4518430--4518444.cif.'
_cod_original_cell_volume        2963.8(13)
_cod_database_code               4518435
_publ_contact_phone              312-413-7383
_publ_contact_fax                312-996-0431
_publ_contact_email              dwink@uic.edu
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru01 0.37036(4) 0.75540(4) 0.68606(2) 0.01845(16) Uani d . . . 1 . .
Cl Cl1 0.53146(14) 0.93116(11) 0.70076(8) 0.0287(4) Uani d . . . 1 . .
Cl Cl2 0.20609(14) 0.58630(12) 0.63953(8) 0.0288(4) Uani d . . . 1 . .
S S1 0.46499(14) 0.49136(12) 0.83921(9) 0.0257(4) Uani d . . . 1 . .
O O1 0.3990(5) 1.0546(4) 0.8099(3) 0.0422(13) Uani d . . . 1 . .
O O2 0.5719(4) 0.8801(4) 0.8877(3) 0.0368(11) Uani d . . . 1 . .
O O3 0.7478(5) 1.0019(4) 0.8778(3) 0.0405(12) Uani d . . . 1 . .
O O4 0.7326(5) 0.7856(4) 0.9701(2) 0.0396(12) Uani d . . . 1 . .
O O5 0.7583(4) 0.6840(4) 0.8911(2) 0.0333(11) Uani d . . . 1 . .
O O6 0.5353(4) 0.4655(3) 0.9015(3) 0.0367(12) Uani d . . . 1 . .
O O7 0.4984(4) 0.5029(4) 0.7747(2) 0.0339(11) Uani d . . . 1 . .
N N1 0.4691(4) 0.6078(4) 0.8655(3) 0.0198(10) Uani d . . . 1 . .
N N2 0.4926(5) 0.7194(4) 0.5678(3) 0.0281(12) Uani d . . . 1 . .
N N3 0.3408(5) 0.7623(4) 0.5258(3) 0.0272(12) Uani d . . . 1 . .
C C1 0.4672(5) 0.7150(4) 0.7609(3) 0.0185(12) Uani d . . . 1 . .
C C2 0.4100(5) 0.6573(4) 0.8127(3) 0.0190(12) Uani d . . . 1 . .
C C3 0.4502(6) 0.6216(5) 0.9361(3) 0.0281(14) Uani d . . . 1 . .
H H3A 0.4908 0.6982 0.9557 0.034 Uiso calc U . R 1 . .
H H3B 0.488 0.5834 0.9701 0.034 Uiso calc U . R 1 . .
C C4 0.3169(6) 0.5796(5) 0.9297(3) 0.0270(14) Uani d . . . 1 . .
H H4A 0.3085 0.5941 0.9772 0.032 Uiso calc U . R 1 . .
H H4B 0.2789 0.5012 0.9159 0.032 Uiso calc U . R 1 . .
C C5 0.2471(6) 0.6295(5) 0.8737(3) 0.0291(15) Uani d . . . 1 . .
C C6 0.3114(5) 0.6690(5) 0.8172(3) 0.0216(13) Uani d . . . 1 . .
C C7 0.2662(6) 0.7291(5) 0.7647(3) 0.0235(13) Uani d . . . 1 . .
H H7 0.1757 0.6981 0.743 0.028 Uiso calc U . R 1 . .
C C8 0.3259(6) 0.8391(5) 0.7648(3) 0.0223(13) Uani d . . . 1 . .
H H8 0.3946 0.8789 0.8092 0.027 Uiso calc U . R 1 . .
C C9 0.2543(6) 0.8974(5) 0.7298(3) 0.0248(14) Uani d . . . 1 . .
C C10 0.1467(6) 0.8499(5) 0.6733(3) 0.0295(15) Uani d . . . 1 . .
H H10 0.1214 0.7785 0.653 0.035 Uiso calc U . R 1 . .
C C11 0.0744(6) 0.9037(6) 0.6454(4) 0.0367(17) Uani d . . . 1 . .
H H11 -0.0002 0.8682 0.6081 0.044 Uiso calc U . R 1 . .
C C12 0.1116(7) 1.0080(6) 0.6721(4) 0.0406(18) Uani d . . . 1 . .
H H12 0.0636 1.0456 0.6534 0.049 Uiso calc U . R 1 . .
C C13 0.2198(7) 1.0574(6) 0.7266(4) 0.0402(18) Uani d . . . 1 . .
H H13 0.2465 1.1302 0.7445 0.048 Uiso calc U . R 1 . .
C C14 0.2904(6) 1.0046(5) 0.7560(4) 0.0302(15) Uani d . . . 1 . .
C C15 0.3956(8) 1.1141(7) 0.8704(4) 0.047(2) Uani d . . . 1 . .
H H15 0.3205 1.1275 0.8567 0.057 Uiso calc U . R 1 . .
C C16 0.3921(13) 1.0449(9) 0.9300(6) 0.097(4) Uani d . . . 1 . .
H H16A 0.3131 0.983 0.9171 0.146 Uiso calc U . R 1 . .
H H16B 0.4037 1.0863 0.9746 0.146 Uiso calc U . R 1 . .
H H16C 0.4572 1.0207 0.9369 0.146 Uiso calc U . R 1 . .
C C17 0.5036(10) 1.2154(7) 0.8903(5) 0.072(3) Uani d . . . 1 . .
H H17A 0.5768 1.2017 0.9019 0.108 Uiso calc U . R 1 . .
H H17B 0.5043 1.2552 0.9324 0.108 Uiso calc U . R 1 . .
H H17C 0.5022 1.2571 0.8501 0.108 Uiso calc U . R 1 . .
C C18 0.6037(5) 0.7478(5) 0.7744(3) 0.0222(13) Uani d . . . 1 . .
H H18A 0.6253 0.7852 0.7339 0.027 Uiso calc U . R 1 . .
H H18B 0.615 0.6812 0.7707 0.027 Uiso calc U . R 1 . .
C C19 0.7014(6) 0.8194(5) 0.8458(3) 0.0256(14) Uani d . . . 1 . .
C C20 0.8227(6) 0.8715(5) 0.8270(4) 0.0315(15) Uani d . . . 1 . .
H H20A 0.8327 0.8152 0.8012 0.038 Uiso calc U . R 1 . .
H H20B 0.8156 0.9233 0.7934 0.038 Uiso calc U . R 1 . .
C C21 0.9364(7) 0.9282(6) 0.8893(4) 0.047(2) Uani d . . . 1 . .
H H21 0.9355 0.9769 0.9236 0.056 Uiso calc U . R 1 . .
C C22 1.0336(10) 0.9149(11) 0.8990(7) 0.103(4) Uani d . . . 1 . .
H H22A 1.0375 0.8667 0.8658 0.123 Uiso calc U . R 1 . .
H H22B 1.1023 0.9531 0.9395 0.123 Uiso calc U . R 1 . .
C C23 0.6645(6) 0.9022(5) 0.8722(3) 0.0267(14) Uani d . . . 1 . .
C C24 0.7159(8) 1.0847(6) 0.9010(5) 0.050(2) Uani d . . . 1 . .
H H24A 0.6894 1.0687 0.9445 0.06 Uiso calc U . R 1 . .
H H24B 0.6493 1.0902 0.8626 0.06 Uiso calc U . R 1 . .
C C25 0.8304(10) 1.1872(6) 0.9172(5) 0.070(3) Uani d . . . 1 . .
H H25A 0.8905 1.1853 0.9608 0.105 Uiso calc U . R 1 . .
H H25B 0.811 1.2477 0.9245 0.105 Uiso calc U . R 1 . .
H H25C 0.8639 1.1948 0.8768 0.105 Uiso calc U . R 1 . .
C C26 0.7282(6) 0.7597(5) 0.9100(4) 0.0290(15) Uani d . . . 1 . .
C C27 0.8076(7) 0.6366(6) 0.9508(4) 0.0446(19) Uani d . . . 1 . .
H H27A 0.746 0.601 0.9756 0.054 Uiso calc U . R 1 . .
H H27B 0.8803 0.6923 0.986 0.054 Uiso calc U . R 1 . .
C C28 0.8403(11) 0.5592(9) 0.9208(6) 0.084(4) Uani d . . . 1 . .
H H28A 0.7671 0.5033 0.8874 0.126 Uiso calc U . R 1 . .
H H28B 0.8765 0.5271 0.9598 0.126 Uiso calc U . R 1 . .
H H28C 0.8992 0.5951 0.8952 0.126 Uiso calc U . R 1 . .
C C29 0.3140(6) 0.3913(5) 0.8162(3) 0.0259(14) Uani d . . . 1 . .
C C30 0.2339(7) 0.3819(5) 0.7490(3) 0.0335(16) Uani d . . . 1 . .
H H30 0.2594 0.4293 0.716 0.04 Uiso calc U . R 1 . .
C C31 0.1162(7) 0.3027(6) 0.7305(4) 0.0398(18) Uani d . . . 1 . .
H H31 0.0614 0.2962 0.6844 0.048 Uiso calc U . R 1 . .
C C32 0.0768(7) 0.2325(5) 0.7779(4) 0.0374(17) Uani d . . . 1 . .
C C33 0.1587(6) 0.2443(5) 0.8452(4) 0.0332(16) Uani d . . . 1 . .
H H33 0.1331 0.197 0.8783 0.04 Uiso calc U . R 1 . .
C C34 0.2757(6) 0.3226(5) 0.8651(4) 0.0288(15) Uani d . . . 1 . .
H H34 0.3299 0.3299 0.9115 0.035 Uiso calc U . R 1 . .
C C35 -0.0503(8) 0.1430(7) 0.7550(5) 0.065(3) Uani d . . . 1 . .
H H35A -0.0697 0.1122 0.7974 0.098 Uiso calc U . R 1 . .
H H35B -0.0542 0.0878 0.7213 0.098 Uiso calc U . R 1 . .
H H35C -0.1093 0.1713 0.7316 0.098 Uiso calc U . R 1 . .
C C36 0.2441(9) 0.7254(6) 0.9113(4) 0.053(2) Uani d . . . 1 . .
H H36A 0.3269 0.7821 0.9293 0.08 Uiso calc U . R 1 . .
H H36B 0.2114 0.7041 0.9516 0.08 Uiso calc U . R 1 . .
H H36C 0.1922 0.7517 0.8771 0.08 Uiso calc U . R 1 . .
C C37 0.1150(7) 0.5457(7) 0.8387(4) 0.049(2) Uani d . . . 1 . .
H H37A 0.0703 0.5772 0.8039 0.073 Uiso calc U . R 1 . .
H H37B 0.075 0.5229 0.876 0.073 Uiso calc U . R 1 . .
H H37C 0.116 0.484 0.8142 0.073 Uiso calc U . R 1 . .
C C38 0.4072(5) 0.7402(4) 0.5858(3) 0.0224(13) Uani d . . . 1 . .
C C39 0.4784(7) 0.7159(7) 0.4901(4) 0.0408(18) Uani d . . . 1 . .
H H39A 0.4425 0.6416 0.4661 0.049 Uiso calc U . R 1 . .
H H39B 0.5573 0.7563 0.4812 0.049 Uiso calc U . R 1 . .
C C40 0.3919(7) 0.7690(6) 0.4653(4) 0.0401(18) Uani d . . . 1 . .
H H40A 0.436 0.844 0.4586 0.048 Uiso calc U . R 1 . .
H H40B 0.3276 0.7298 0.4199 0.048 Uiso calc U . R 1 . .
C C41 0.2237(6) 0.7676(5) 0.5106(3) 0.0236(13) Uani d . . . 1 . .
C C42 0.1192(6) 0.6749(5) 0.4779(3) 0.0284(15) Uani d . . . 1 . .
C C43 0.0066(6) 0.6810(5) 0.4600(3) 0.0317(15) Uani d . . . 1 . .
H H43 -0.0659 0.6177 0.441 0.038 Uiso calc U . R 1 . .
C C44 -0.0019(6) 0.7789(5) 0.4695(3) 0.0324(15) Uani d . . . 1 . .
C C45 0.1050(6) 0.8696(5) 0.4950(4) 0.0333(16) Uani d . . . 1 . .
H H45 0.101 0.9367 0.4979 0.04 Uiso calc U . R 1 . .
C C46 0.2194(6) 0.8668(5) 0.5166(3) 0.0307(15) Uani d . . . 1 . .
C C47 0.3315(7) 0.9693(5) 0.5458(4) 0.047(2) Uani d . . . 1 . .
H H47A 0.3745 0.9657 0.5951 0.071 Uiso calc U . R 1 . .
H H47B 0.3079 1.0289 0.5455 0.071 Uiso calc U . R 1 . .
H H47C 0.3851 0.9801 0.5157 0.071 Uiso calc U . R 1 . .
C C48 -0.1256(7) 0.7807(7) 0.4514(4) 0.047(2) Uani d . . . 1 . .
H H48A -0.1687 0.7417 0.4843 0.071 Uiso calc U . R 1 . .
H H48B -0.1726 0.7469 0.4019 0.071 Uiso calc U . R 1 . .
H H48C -0.1158 0.8548 0.4564 0.071 Uiso calc U . R 1 . .
C C49 0.1251(7) 0.5713(5) 0.4586(4) 0.0387(17) Uani d . . . 1 . .
H H49A 0.1897 0.5632 0.4962 0.058 Uiso calc U . R 1 . .
H H49B 0.1426 0.5721 0.4127 0.058 Uiso calc U . R 1 . .
H H49C 0.0469 0.5116 0.4544 0.058 Uiso calc U . R 1 . .
C C50 0.5827(6) 0.6868(5) 0.6091(3) 0.0270(14) Uani d . . . 1 . .
C C51 0.5490(6) 0.5794(5) 0.6188(3) 0.0300(15) Uani d . . . 1 . .
C C52 0.6405(6) 0.5496(6) 0.6546(4) 0.0358(16) Uani d . . . 1 . .
H H52 0.6194 0.478 0.664 0.043 Uiso calc U . R 1 . .
C C53 0.7610(7) 0.6214(6) 0.6770(4) 0.0377(17) Uani d . . . 1 . .
C C54 0.7917(7) 0.7268(6) 0.6644(4) 0.0399(17) Uani d . . . 1 . .
H H54 0.8746 0.7769 0.6804 0.048 Uiso calc U . R 1 . .
C C55 0.7033(6) 0.7595(5) 0.6291(4) 0.0311(15) Uani d . . . 1 . .
C C56 0.7404(7) 0.8753(6) 0.6168(4) 0.0413(18) Uani d . . . 1 . .
H H56A 0.82 0.9195 0.6512 0.062 Uiso calc U . R 1 . .
H H56B 0.6797 0.899 0.6236 0.062 Uiso calc U . R 1 . .
H H56C 0.7452 0.8821 0.5677 0.062 Uiso calc U . R 1 . .
C C57 0.8615(8) 0.5898(8) 0.7181(5) 0.058(2) Uani d . . . 1 . .
H H57A 0.825 0.5196 0.7332 0.087 Uiso calc U . R 1 . .
H H57B 0.9145 0.6427 0.7606 0.087 Uiso calc U . R 1 . .
H H57C 0.9096 0.5866 0.687 0.087 Uiso calc U . R 1 . .
C C58 0.4187(7) 0.4980(6) 0.5916(4) 0.0427(19) Uani d . . . 1 . .
H H58A 0.3671 0.5237 0.6088 0.064 Uiso calc U . R 1 . .
H H58B 0.4123 0.4305 0.6095 0.064 Uiso calc U . R 1 . .
H H58C 0.3921 0.487 0.539 0.064 Uiso calc U . R 1 . .
C C59 0.5639(12) 0.1908(7) 0.7121(6) 0.088(4) Uani d . . . 1 . .
H H59A 0.5535 0.1361 0.6746 0.105 Uiso calc U . R 1 . .
H H59B 0.5422 0.1544 0.7529 0.105 Uiso calc U . R 1 . .
Cl Cl3 0.4675(4) 0.2495(2) 0.67799(18) 0.1013(11) Uani d . . . 1 . .
Cl Cl4 0.7163(4) 0.2835(3) 0.7413(2) 0.1289(14) Uani d . . . 1 . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C1 Ru01 C38 . . 112.0(2) ?
C1 Ru01 C7 . . 79.5(2) ?
C38 Ru01 C7 . . 159.1(2) ?
C1 Ru01 C8 . . 90.9(2) ?
C38 Ru01 C8 . . 151.9(2) ?
C7 Ru01 C8 . . 36.6(2) ?
C1 Ru01 Cl2 . . 99.11(17) ?
C38 Ru01 Cl2 . . 84.08(16) ?
C7 Ru01 Cl2 . . 76.71(17) ?
C8 Ru01 Cl2 . . 109.12(17) ?
C1 Ru01 Cl1 . . 91.78(17) ?
C38 Ru01 Cl1 . . 82.38(16) ?
C7 Ru01 Cl1 . . 115.60(17) ?
C8 Ru01 Cl1 . . 80.70(16) ?
Cl2 Ru01 Cl1 . . 165.07(6) ?
O7 S1 O6 . . 121.1(3) ?
O7 S1 N1 . . 106.3(3) ?
O6 S1 N1 . . 105.2(3) ?
O7 S1 C29 . . 106.6(3) ?
O6 S1 C29 . . 107.3(3) ?
N1 S1 C29 . . 110.1(3) ?
C14 O1 C15 . . 115.7(6) ?
C23 O3 C24 . . 114.8(6) ?
C26 O5 C27 . . 114.5(5) ?
C2 N1 C3 . . 111.5(5) ?
C2 N1 S1 . . 118.1(4) ?
C3 N1 S1 . . 117.6(4) ?
C38 N2 C50 . . 130.7(5) ?
C38 N2 C39 . . 113.2(5) ?
C50 N2 C39 . . 115.6(5) ?
C38 N3 C41 . . 130.0(5) ?
C38 N3 C40 . . 112.5(5) ?
C41 N3 C40 . . 117.0(5) ?
C2 C1 C18 . . 118.8(5) ?
C2 C1 Ru01 . . 117.0(4) ?
C18 C1 Ru01 . . 124.0(4) ?
C6 C2 N1 . . 121.2(5) ?
C6 C2 C1 . . 116.1(5) ?
N1 C2 C1 . . 121.6(5) ?
N1 C3 C4 . . 111.6(5) ?
N1 C3 H3A . . 109.3 ?
C4 C3 H3A . . 109.3 ?
N1 C3 H3B . . 109.3 ?
C4 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
C3 C4 C5 . . 113.4(5) ?
C3 C4 H4A . . 108.9 ?
C5 C4 H4A . . 108.9 ?
C3 C4 H4B . . 108.9 ?
C5 C4 H4B . . 108.9 ?
H4A C4 H4B . . 107.7 ?
C6 C5 C36 . . 107.6(5) ?
C6 C5 C37 . . 111.0(6) ?
C36 C5 C37 . . 108.9(6) ?
C6 C5 C4 . . 110.6(5) ?
C36 C5 C4 . . 109.6(6) ?
C37 C5 C4 . . 109.2(5) ?
C2 C6 C7 . . 116.3(5) ?
C2 C6 C5 . . 125.5(5) ?
C7 C6 C5 . . 118.2(5) ?
C8 C7 C6 . . 124.4(6) ?
C8 C7 Ru01 . . 71.9(3) ?
C6 C7 Ru01 . . 106.5(4) ?
C8 C7 H7 . . 115.0 ?
C6 C7 H7 . . 115.0 ?
Ru01 C7 H7 . . 115.0 ?
C7 C8 C9 . . 119.0(6) ?
C7 C8 Ru01 . . 71.4(3) ?
C9 C8 Ru01 . . 112.3(4) ?
C7 C8 H8 . . 115.5 ?
C9 C8 H8 . . 115.5 ?
Ru01 C8 H8 . . 115.5 ?
C10 C9 C14 . . 116.7(6) ?
C10 C9 C8 . . 123.2(6) ?
C14 C9 C8 . . 120.0(6) ?
C9 C10 C11 . . 122.2(6) ?
C9 C10 H10 . . 118.9 ?
C11 C10 H10 . . 118.9 ?
C12 C11 C10 . . 119.7(7) ?
C12 C11 H11 . . 120.1 ?
C10 C11 H11 . . 120.1 ?
C11 C12 C13 . . 118.9(7) ?
C11 C12 H12 . . 120.5 ?
C13 C12 H12 . . 120.5 ?
C12 C13 C14 . . 122.0(7) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
O1 C14 C13 . . 121.9(6) ?
O1 C14 C9 . . 117.8(6) ?
C13 C14 C9 . . 120.3(6) ?
O1 C15 C17 . . 108.5(7) ?
O1 C15 C16 . . 106.4(7) ?
C17 C15 C16 . . 112.3(8) ?
O1 C15 H15 . . 109.8 ?
C17 C15 H15 . . 109.8 ?
C16 C15 H15 . . 109.8 ?
C15 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C15 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C15 C17 H17A . . 109.5 ?
C15 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C15 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C1 C18 C19 . . 121.6(5) ?
C1 C18 H18A . . 106.9 ?
C19 C18 H18A . . 106.9 ?
C1 C18 H18B . . 106.9 ?
C19 C18 H18B . . 106.9 ?
H18A C18 H18B . . 106.7 ?
C23 C19 C26 . . 106.3(5) ?
C23 C19 C20 . . 112.3(5) ?
C26 C19 C20 . . 105.3(5) ?
C23 C19 C18 . . 111.5(5) ?
C26 C19 C18 . . 116.0(5) ?
C20 C19 C18 . . 105.4(5) ?
C21 C20 C19 . . 116.3(6) ?
C21 C20 H20A . . 108.2 ?
C19 C20 H20A . . 108.2 ?
C21 C20 H20B . . 108.2 ?
C19 C20 H20B . . 108.2 ?
H20A C20 H20B . . 107.4 ?
C22 C21 C20 . . 124.2(9) ?
C22 C21 H21 . . 117.9 ?
C20 C21 H21 . . 117.9 ?
C21 C22 H22A . . 120.0 ?
C21 C22 H22B . . 120.0 ?
H22A C22 H22B . . 120.0 ?
O2 C23 O3 . . 123.7(6) ?
O2 C23 C19 . . 123.8(6) ?
O3 C23 C19 . . 112.4(6) ?
O3 C24 C25 . . 105.7(7) ?
O3 C24 H24A . . 110.6 ?
C25 C24 H24A . . 110.6 ?
O3 C24 H24B . . 110.6 ?
C25 C24 H24B . . 110.6 ?
H24A C24 H24B . . 108.7 ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O4 C26 O5 . . 125.1(6) ?
O4 C26 C19 . . 124.2(6) ?
O5 C26 C19 . . 110.3(5) ?
O5 C27 C28 . . 107.0(7) ?
O5 C27 H27A . . 110.3 ?
C28 C27 H27A . . 110.3 ?
O5 C27 H27B . . 110.3 ?
C28 C27 H27B . . 110.3 ?
H27A C27 H27B . . 108.6 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C30 C29 C34 . . 120.2(6) ?
C30 C29 S1 . . 119.2(5) ?
C34 C29 S1 . . 120.5(5) ?
C31 C30 C29 . . 119.4(6) ?
C31 C30 H30 . . 120.3 ?
C29 C30 H30 . . 120.3 ?
C30 C31 C32 . . 121.3(7) ?
C30 C31 H31 . . 119.3 ?
C32 C31 H31 . . 119.3 ?
C31 C32 C33 . . 118.1(7) ?
C31 C32 C35 . . 120.3(7) ?
C33 C32 C35 . . 121.5(7) ?
C34 C33 C32 . . 121.7(6) ?
C34 C33 H33 . . 119.2 ?
C32 C33 H33 . . 119.2 ?
C33 C34 C29 . . 119.2(6) ?
C33 C34 H34 . . 120.4 ?
C29 C34 H34 . . 120.4 ?
C32 C35 H35A . . 109.5 ?
C32 C35 H35B . . 109.5 ?
H35A C35 H35B . . 109.5 ?
C32 C35 H35C . . 109.5 ?
H35A C35 H35C . . 109.5 ?
H35B C35 H35C . . 109.5 ?
C5 C36 H36A . . 109.5 ?
C5 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C5 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C5 C37 H37A . . 109.5 ?
C5 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C5 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
N2 C38 N3 . . 107.1(5) ?
N2 C38 Ru01 . . 133.7(4) ?
N3 C38 Ru01 . . 119.0(4) ?
N2 C39 C40 . . 101.9(5) ?
N2 C39 H39A . . 111.4 ?
C40 C39 H39A . . 111.4 ?
N2 C39 H39B . . 111.4 ?
C40 C39 H39B . . 111.4 ?
H39A C39 H39B . . 109.3 ?
N3 C40 C39 . . 101.9(5) ?
N3 C40 H40A . . 111.4 ?
C39 C40 H40A . . 111.4 ?
N3 C40 H40B . . 111.4 ?
C39 C40 H40B . . 111.4 ?
H40A C40 H40B . . 109.3 ?
C42 C41 C46 . . 121.6(6) ?
C42 C41 N3 . . 117.8(6) ?
C46 C41 N3 . . 119.5(6) ?
C41 C42 C43 . . 118.0(6) ?
C41 C42 C49 . . 122.1(6) ?
C43 C42 C49 . . 119.8(6) ?
C42 C43 C44 . . 121.6(6) ?
C42 C43 H43 . . 119.2 ?
C44 C43 H43 . . 119.2 ?
C45 C44 C43 . . 117.7(6) ?
C45 C44 C48 . . 122.7(7) ?
C43 C44 C48 . . 119.6(6) ?
C44 C45 C46 . . 122.6(6) ?
C44 C45 H45 . . 118.7 ?
C46 C45 H45 . . 118.7 ?
C41 C46 C45 . . 117.9(6) ?
C41 C46 C47 . . 122.9(6) ?
C45 C46 C47 . . 119.2(6) ?
C46 C47 H47A . . 109.5 ?
C46 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C46 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C44 C48 H48A . . 109.5 ?
C44 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C44 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C42 C49 H49A . . 109.5 ?
C42 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C42 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C55 C50 C51 . . 121.6(6) ?
C55 C50 N2 . . 118.3(6) ?
C51 C50 N2 . . 119.4(6) ?
C52 C51 C50 . . 117.6(6) ?
C52 C51 C58 . . 120.5(6) ?
C50 C51 C58 . . 121.9(6) ?
C53 C52 C51 . . 121.6(7) ?
C53 C52 H52 . . 119.2 ?
C51 C52 H52 . . 119.2 ?
C52 C53 C54 . . 119.2(7) ?
C52 C53 C57 . . 121.8(7) ?
C54 C53 C57 . . 119.0(7) ?
C55 C54 C53 . . 120.9(7) ?
C55 C54 H54 . . 119.6 ?
C53 C54 H54 . . 119.6 ?
C54 C55 C50 . . 118.9(6) ?
C54 C55 C56 . . 119.3(6) ?
C50 C55 C56 . . 121.8(6) ?
C55 C56 H56A . . 109.5 ?
C55 C56 H56B . . 109.5 ?
H56A C56 H56B . . 109.5 ?
C55 C56 H56C . . 109.5 ?
H56A C56 H56C . . 109.5 ?
H56B C56 H56C . . 109.5 ?
C53 C57 H57A . . 109.5 ?
C53 C57 H57B . . 109.5 ?
H57A C57 H57B . . 109.5 ?
C53 C57 H57C . . 109.5 ?
H57A C57 H57C . . 109.5 ?
H57B C57 H57C . . 109.5 ?
C51 C58 H58A . . 109.5 ?
C51 C58 H58B . . 109.5 ?
H58A C58 H58B . . 109.5 ?
C51 C58 H58C . . 109.5 ?
H58A C58 H58C . . 109.5 ?
H58B C58 H58C . . 109.5 ?
Cl3 C59 Cl4 . . 112.0(5) ?
Cl3 C59 H59A . . 109.2 ?
Cl4 C59 H59A . . 109.2 ?
Cl3 C59 H59B . . 109.2 ?
Cl4 C59 H59B . . 109.2 ?
H59A C59 H59B . . 107.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru01 C1 . 1.876(6) ?
Ru01 C38 . 2.159(6) ?
Ru01 C7 . 2.223(6) ?
Ru01 C8 . 2.230(6) ?
Ru01 Cl2 . 2.3690(16) ?
Ru01 Cl1 . 2.4103(16) ?
S1 O7 . 1.425(5) ?
S1 O6 . 1.437(5) ?
S1 N1 . 1.659(5) ?
S1 C29 . 1.771(7) ?
O1 C14 . 1.375(8) ?
O1 C15 . 1.453(8) ?
O2 C23 . 1.206(8) ?
O3 C23 . 1.336(8) ?
O3 C24 . 1.460(9) ?
O4 C26 . 1.205(8) ?
O5 C26 . 1.326(8) ?
O5 C27 . 1.456(7) ?
N1 C2 . 1.444(7) ?
N1 C3 . 1.486(7) ?
N2 C38 . 1.347(8) ?
N2 C50 . 1.433(8) ?
N2 C39 . 1.477(8) ?
N3 C38 . 1.358(8) ?
N3 C41 . 1.453(8) ?
N3 C40 . 1.481(8) ?
C1 C2 . 1.462(8) ?
C1 C18 . 1.532(8) ?
C2 C6 . 1.338(8) ?
C3 C4 . 1.506(9) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C5 . 1.555(9) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C6 . 1.524(8) ?
C5 C36 . 1.527(10) ?
C5 C37 . 1.545(10) ?
C6 C7 . 1.464(8) ?
C7 C8 . 1.399(8) ?
C7 H7 . 1.0 ?
C8 C9 . 1.476(8) ?
C8 H8 . 1.0 ?
C9 C10 . 1.392(9) ?
C9 C14 . 1.407(9) ?
C10 C11 . 1.398(9) ?
C10 H10 . 0.95 ?
C11 C12 . 1.369(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.377(11) ?
C12 H12 . 0.95 ?
C13 C14 . 1.379(9) ?
C13 H13 . 0.95 ?
C15 C17 . 1.460(13) ?
C15 C16 . 1.513(13) ?
C15 H15 . 1.0 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C18 C19 . 1.579(8) ?
C18 H18A . 0.99 ?
C18 H18B . 0.99 ?
C19 C23 . 1.527(9) ?
C19 C26 . 1.542(8) ?
C19 C20 . 1.554(9) ?
C20 C21 . 1.506(10) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.272(13) ?
C21 H21 . 0.95 ?
C22 H22A . 0.95 ?
C22 H22B . 0.95 ?
C24 C25 . 1.512(11) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C27 C28 . 1.459(12) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C30 . 1.386(9) ?
C29 C34 . 1.396(8) ?
C30 C31 . 1.385(10) ?
C30 H30 . 0.95 ?
C31 C32 . 1.390(10) ?
C31 H31 . 0.95 ?
C32 C33 . 1.391(10) ?
C32 C35 . 1.516(10) ?
C33 C34 . 1.374(9) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
C35 H35A . 0.98 ?
C35 H35B . 0.98 ?
C35 H35C . 0.98 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C39 C40 . 1.521(10) ?
C39 H39A . 0.99 ?
C39 H39B . 0.99 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 C42 . 1.396(9) ?
C41 C46 . 1.398(9) ?
C42 C43 . 1.400(10) ?
C42 C49 . 1.511(9) ?
C43 C44 . 1.413(10) ?
C43 H43 . 0.95 ?
C44 C45 . 1.377(9) ?
C44 C48 . 1.509(10) ?
C45 C46 . 1.401(10) ?
C45 H45 . 0.95 ?
C46 C47 . 1.503(10) ?
C47 H47A . 0.98 ?
C47 H47B . 0.98 ?
C47 H47C . 0.98 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 C55 . 1.382(9) ?
C50 C51 . 1.402(9) ?
C51 C52 . 1.389(10) ?
C51 C58 . 1.505(9) ?
C52 C53 . 1.377(10) ?
C52 H52 . 0.95 ?
C53 C54 . 1.393(10) ?
C53 C57 . 1.526(10) ?
C54 C55 . 1.380(10) ?
C54 H54 . 0.95 ?
C55 C56 . 1.519(9) ?
C56 H56A . 0.98 ?
C56 H56B . 0.98 ?
C56 H56C . 0.98 ?
C57 H57A . 0.98 ?
C57 H57B . 0.98 ?
C57 H57C . 0.98 ?
C58 H58A . 0.98 ?
C58 H58B . 0.98 ?
C58 H58C . 0.98 ?
C59 Cl3 . 1.712(13) ?
C59 Cl4 . 1.749(13) ?
C59 H59A . 0.99 ?
C59 H59B . 0.99 ?
