# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1471953'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ru_nts_coord_diester_7a
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H53 Cl2 N3 O6 Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         971.96

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.4973(10)
_cell_length_b                   40.566(6)
_cell_length_c                   26.516(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.469(4)
_cell_angle_gamma                90
_cell_volume                     9063.(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9233
_cell_measurement_theta_min      2.1493
_cell_measurement_theta_max      24.9088
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.070
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4032

_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            63204
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_unetI/netI     0.1867
_diffrn_reflns_theta_min         0.92
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_full        26.73
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       33

_refine_special_details          
;
;

_reflns_number_total             18377
_reflns_number_gt                8671
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1860
_refine_ls_R_factor_gt           0.0803
_refine_ls_wR_factor_gt          0.1831
_refine_ls_wR_factor_ref         0.2440
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         18377
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.671
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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 0.59147(7) 0.45744(2) 0.34948(3) 0.02936(19) Uani d . . . 1 . .
Ru Ru02 0.08775(7) 0.25017(2) 0.64032(3) 0.02822(18) Uani d . . . 1 . .
S S1 0.6449(2) 0.38539(5) 0.31617(9) 0.0332(5) Uani d . . . 1 . .
S S2 0.0135(3) 0.30774(5) 0.56205(9) 0.0366(5) Uani d . . . 1 . .
Cl Cl1 0.3863(3) 0.44308(6) 0.39824(9) 0.0474(6) Uani d . . . 1 . .
Cl Cl2 0.4841(3) 0.51069(5) 0.34051(10) 0.0438(6) Uani d . . . 1 . .
Cl Cl3 0.2927(3) 0.22679(6) 0.59929(10) 0.0494(6) Uani d . . . 1 . .
Cl Cl4 0.2097(3) 0.22846(5) 0.71649(9) 0.0423(6) Uani d . . . 1 . .
O O1 0.6685(6) 0.40687(13) 0.3605(2) 0.0331(13) Uani d . . . 1 . .
O O2 0.7804(7) 0.36889(15) 0.3021(2) 0.0479(17) Uani d . . . 1 . .
O O3 -0.0252(11) 0.5426(2) 0.0569(4) 0.103(4) Uani d . . . 1 . .
O O4 0.0882(9) 0.5804(2) 0.1134(3) 0.083(3) Uani d . . . 1 . .
O O5 0.4881(11) 0.5621(2) 0.1177(3) 0.089(3) Uani d . . . 1 . .
O O6 0.3424(9) 0.5673(2) 0.0428(3) 0.072(2) Uani d . . . 1 . .
O O7 0.0021(6) 0.27184(13) 0.5662(2) 0.0354(14) Uani d . . . 1 . .
O O8 -0.1262(7) 0.32562(16) 0.5443(3) 0.0517(18) Uani d . . . 1 . .
O O9 0.3151(18) 0.2981(6) 0.8903(5) 0.241(10) Uani d . . . 1 . .
O O10 0.4724(13) 0.3202(3) 0.9449(4) 0.134(5) Uani d . . . 1 . .
O O11 0.8253(10) 0.3251(2) 0.8990(4) 0.087(3) Uani d . . . 1 . .
O O12 0.7138(8) 0.2761(2) 0.8987(3) 0.069(2) Uani d . . . 1 . .
N N1 0.5617(7) 0.40932(15) 0.2702(2) 0.0288(15) Uani d . . . 1 . .
N N2 0.9011(7) 0.48580(16) 0.3112(3) 0.0322(16) Uani d . . . 1 . .
N N3 0.8843(7) 0.48440(15) 0.3919(3) 0.0296(16) Uani d . . . 1 . .
N N4 0.0817(7) 0.31932(16) 0.6204(3) 0.0338(17) Uani d . . . 1 . .
N N5 -0.2116(8) 0.26346(17) 0.6944(3) 0.0367(18) Uani d . . . 1 . .
N N6 -0.1903(8) 0.21510(17) 0.6611(3) 0.0364(17) Uani d . . . 1 . .
C C1 0.5376(9) 0.4431(2) 0.2849(3) 0.033(2) Uani d . . . 1 . .
C C2 0.4558(10) 0.4609(2) 0.2416(4) 0.034(2) Uani d . . . 1 . .
C C3 0.3945(10) 0.4742(2) 0.2040(4) 0.038(2) Uani d . . . 1 . .
C C4 0.3294(11) 0.4903(2) 0.1591(4) 0.041(2) Uani d . . . 1 . .
C C5 0.2587(12) 0.5249(2) 0.1586(4) 0.051(3) Uani d . . . 1 . .
H H5A 0.3322 0.5406 0.1781 0.061 Uiso calc U . R 1 . .
H H5B 0.156 0.525 0.1724 0.061 Uiso calc U . R 1 . .
C C6 0.2366(12) 0.5331(3) 0.1013(4) 0.051(3) Uani d . . . 1 . .
C C7 0.2470(14) 0.5008(2) 0.0721(4) 0.059(3) Uani d . . . 1 . .
H H7A 0.1403 0.4931 0.0574 0.071 Uiso calc U . R 1 . .
H H7B 0.3143 0.5033 0.0446 0.071 Uiso calc U . R 1 . .
C C8 0.3208(12) 0.4777(3) 0.1124(4) 0.053(3) Uani d . . . 1 . .
H H8 0.3578 0.4563 0.1054 0.064 Uiso calc U . R 1 . .
C C9 0.0799(15) 0.5514(3) 0.0867(5) 0.064(3) Uani d . . . 1 . .
C C10 -0.0575(17) 0.6009(4) 0.1071(6) 0.122(7) Uani d . . . 1 . .
H H10A -0.0279 0.6245 0.1053 0.147 Uiso calc U . R 1 . .
H H10B -0.1238 0.5951 0.0748 0.147 Uiso calc U . R 1 . .
C C11 -0.1402(15) 0.5964(4) 0.1456(6) 0.127(7) Uani d . . . 1 . .
H H11A -0.1947 0.5751 0.1419 0.19 Uiso calc U . R 1 . .
H H11B -0.2188 0.6141 0.1459 0.19 Uiso calc U . R 1 . .
H H11C -0.0683 0.5967 0.1777 0.19 Uiso calc U . R 1 . .
C C12 0.3737(14) 0.5562(3) 0.0900(5) 0.057(3) Uani d . . . 1 . .
C C13 0.4645(18) 0.5879(3) 0.0230(5) 0.092(4) Uani d . . . 1 . .
H H13A 0.4135 0.6038 -0.0023 0.111 Uiso calc U . R 1 . .
H H13B 0.5249 0.6004 0.0512 0.111 Uiso calc U . R 1 . .
C C14 0.5696(17) 0.5666(4) -0.0002(6) 0.123(6) Uani d . . . 1 . .
H H14A 0.6394 0.555 0.0263 0.184 Uiso calc U . R 1 . .
H H14B 0.634 0.5798 -0.0208 0.184 Uiso calc U . R 1 . .
H H14C 0.5073 0.5505 -0.022 0.184 Uiso calc U . R 1 . .
C C15 0.5288(9) 0.39550(19) 0.2205(3) 0.0297(19) Uani d . . . 1 . .
C C16 0.4094(10) 0.3729(2) 0.2098(4) 0.044(2) Uani d . . . 1 . .
H H16 0.3435 0.3672 0.2348 0.053 Uiso calc U . R 1 . .
C C17 0.3861(13) 0.3585(3) 0.1625(4) 0.060(3) Uani d . . . 1 . .
H H17 0.3034 0.3428 0.1546 0.072 Uiso calc U . R 1 . .
C C18 0.4824(14) 0.3667(3) 0.1264(4) 0.064(3) Uani d . . . 1 . .
H H18 0.4665 0.3565 0.0939 0.077 Uiso calc U . R 1 . .
C C19 0.6008(12) 0.3895(3) 0.1370(4) 0.056(3) Uani d . . . 1 . .
H H19 0.6657 0.3954 0.1119 0.067 Uiso calc U . R 1 . .
C C20 0.6247(11) 0.4036(3) 0.1840(4) 0.054(3) Uani d . . . 1 . .
H H20 0.7081 0.4191 0.1918 0.065 Uiso calc U . R 1 . .
C C21 0.5005(11) 0.3564(2) 0.3259(3) 0.039(2) Uani d . . . 1 . .
C C22 0.3599(11) 0.3668(2) 0.3391(4) 0.050(3) Uani d . . . 1 . .
H H22 0.3407 0.3896 0.3431 0.06 Uiso calc U . R 1 . .
C C23 0.2445(13) 0.3439(3) 0.3468(4) 0.063(3) Uani d . . . 1 . .
H H23 0.1453 0.3512 0.3554 0.076 Uiso calc U . R 1 . .
C C24 0.2718(18) 0.3110(3) 0.3421(4) 0.084(5) Uani d . . . 1 . .
C C25 0.4181(18) 0.3012(3) 0.3287(4) 0.077(4) Uani d . . . 1 . .
H H25 0.4379 0.2783 0.3252 0.092 Uiso calc U . R 1 . .
C C26 0.5340(13) 0.3231(2) 0.3204(4) 0.053(3) Uani d . . . 1 . .
H H26 0.6329 0.3159 0.3112 0.064 Uiso calc U . R 1 . .
C C27 0.148(2) 0.2864(4) 0.3526(6) 0.132(7) Uani d . . . 1 . .
H H27A 0.1941 0.2642 0.3547 0.198 Uiso calc U . R 1 . .
H H27B 0.059 0.287 0.325 0.198 Uiso calc U . R 1 . .
H H27C 0.1091 0.2918 0.3848 0.198 Uiso calc U . R 1 . .
C C28 0.8087(9) 0.47643(17) 0.3460(4) 0.031(2) Uani d . . . 1 . .
C C29 1.0466(9) 0.5030(2) 0.3344(3) 0.037(2) Uani d . . . 1 . .
H H29A 1.0442 0.5265 0.3247 0.045 Uiso calc U . R 1 . .
H H29B 1.1427 0.4926 0.3238 0.045 Uiso calc U . R 1 . .
C C30 1.0428(9) 0.4989(2) 0.3907(4) 0.040(2) Uani d . . . 1 . .
H H30A 1.1278 0.484 0.406 0.048 Uiso calc U . R 1 . .
H H30B 1.053 0.5204 0.4085 0.048 Uiso calc U . R 1 . .
C C31 0.8799(9) 0.4809(2) 0.2568(3) 0.038(2) Uani d . . . 1 . .
C C32 0.9670(10) 0.4553(2) 0.2376(4) 0.044(2) Uani d . . . 1 . .
C C33 0.9551(14) 0.4522(3) 0.1855(4) 0.063(3) Uani d . . . 1 . .
H H33 1.0146 0.4354 0.1718 0.075 Uiso calc U . R 1 . .
C C34 0.8607(15) 0.4725(3) 0.1524(4) 0.069(3) Uani d . . . 1 . .
C C35 0.7858(13) 0.4983(3) 0.1728(4) 0.061(3) Uani d . . . 1 . .
H H35 0.7254 0.5132 0.1504 0.073 Uiso calc U . R 1 . .
C C36 0.7946(11) 0.5035(3) 0.2249(4) 0.049(3) Uani d . . . 1 . .
C C37 0.7175(12) 0.5332(3) 0.2442(4) 0.063(3) Uani d . . . 1 . .
H H37A 0.6635 0.5458 0.2155 0.095 Uiso calc U . R 1 . .
H H37B 0.7984 0.5471 0.2635 0.095 Uiso calc U . R 1 . .
H H37C 0.6399 0.5263 0.2664 0.095 Uiso calc U . R 1 . .
C C38 0.8464(18) 0.4665(3) 0.0949(4) 0.106(6) Uani d . . . 1 . .
H H38A 0.7625 0.4806 0.0776 0.159 Uiso calc U . R 1 . .
H H38B 0.8201 0.4434 0.0877 0.159 Uiso calc U . R 1 . .
H H38C 0.9475 0.4719 0.0828 0.159 Uiso calc U . R 1 . .
C C39 1.0599(11) 0.4315(2) 0.2721(4) 0.054(3) Uani d . . . 1 . .
H H39A 0.9911 0.4133 0.2797 0.08 Uiso calc U . R 1 . .
H H39B 1.1019 0.4427 0.3037 0.08 Uiso calc U . R 1 . .
H H39C 1.1481 0.4229 0.2556 0.08 Uiso calc U . R 1 . .
C C40 0.8316(9) 0.4702(2) 0.4370(3) 0.032(2) Uani d . . . 1 . .
C C41 0.8726(9) 0.4377(2) 0.4492(3) 0.033(2) Uani d . . . 1 . .
C C42 0.8112(10) 0.4235(2) 0.4896(3) 0.041(2) Uani d . . . 1 . .
H H42 0.8349 0.4011 0.4978 0.049 Uiso calc U . R 1 . .
C C43 0.7156(9) 0.4411(2) 0.5186(4) 0.039(2) Uani d . . . 1 . .
C C44 0.6920(10) 0.4743(2) 0.5089(3) 0.039(2) Uani d . . . 1 . .
H H44 0.6337 0.4868 0.5303 0.047 Uiso calc U . R 1 . .
C C45 0.7504(9) 0.4896(2) 0.4690(3) 0.0317(19) Uani d . . . 1 . .
C C46 0.7307(10) 0.5261(2) 0.4607(4) 0.043(2) Uani d . . . 1 . .
H H46A 0.6742 0.5355 0.4873 0.065 Uiso calc U . R 1 . .
H H46B 0.6697 0.5301 0.4273 0.065 Uiso calc U . R 1 . .
H H46C 0.8354 0.5364 0.4621 0.065 Uiso calc U . R 1 . .
C C47 0.6385(12) 0.4246(2) 0.5603(4) 0.060(3) Uani d . . . 1 . .
H H47A 0.6534 0.4382 0.591 0.089 Uiso calc U . R 1 . .
H H47B 0.6873 0.4029 0.5677 0.089 Uiso calc U . R 1 . .
H H47C 0.5247 0.4218 0.5491 0.089 Uiso calc U . R 1 . .
C C48 0.9853(10) 0.4182(2) 0.4208(4) 0.043(2) Uani d . . . 1 . .
H H48A 0.9741 0.4254 0.3853 0.064 Uiso calc U . R 1 . .
H H48B 0.9601 0.3947 0.4223 0.064 Uiso calc U . R 1 . .
H H48C 1.0947 0.4219 0.4366 0.064 Uiso calc U . R 1 . .
C C49 0.1291(9) 0.29404(19) 0.6558(3) 0.0300(19) Uani d . . . 1 . .
C C50 0.2219(10) 0.30531(19) 0.7006(4) 0.033(2) Uani d . . . 1 . .
C C51 0.3063(10) 0.3151(2) 0.7368(4) 0.034(2) Uani d . . . 1 . .
C C52 0.4060(10) 0.3246(2) 0.7820(3) 0.035(2) Uani d . . . 1 . .
C C53 0.4383(12) 0.3546(2) 0.7986(4) 0.054(3) Uani d . . . 1 . .
H H53 0.3957 0.374 0.7819 0.065 Uiso calc U . R 1 . .
C C54 0.5505(14) 0.3546(3) 0.8470(4) 0.072(4) Uani d . . . 1 . .
H H54A 0.5128 0.3694 0.8725 0.086 Uiso calc U . R 1 . .
H H54B 0.6581 0.3615 0.8409 0.086 Uiso calc U . R 1 . .
C C55 0.5498(12) 0.3193(3) 0.8640(4) 0.056(3) Uani d . . . 1 . .
C C56 0.4936(12) 0.2997(2) 0.8154(4) 0.048(2) Uani d . . . 1 . .
H H56A 0.5848 0.2908 0.8 0.058 Uiso calc U . R 1 . .
H H56B 0.4234 0.2812 0.8225 0.058 Uiso calc U . R 1 . .
C C57 0.7119(15) 0.3076(3) 0.8886(4) 0.061(3) Uani d . . . 1 . .
C C58 0.8612(13) 0.2620(3) 0.9239(4) 0.070(4) Uani d . . . 1 . .
H H58A 0.8942 0.2733 0.9567 0.084 Uiso calc U . R 1 . .
H H58B 0.9471 0.2643 0.9022 0.084 Uiso calc U . R 1 . .
C C59 0.8272(15) 0.2264(3) 0.9325(5) 0.097(5) Uani d . . . 1 . .
H H59A 0.7404 0.2246 0.9533 0.146 Uiso calc U . R 1 . .
H H59B 0.9224 0.2157 0.95 0.146 Uiso calc U . R 1 . .
H H59C 0.7964 0.2155 0.8996 0.146 Uiso calc U . R 1 . .
C C60 0.441(2) 0.3158(7) 0.9033(7) 0.165(11) Uani d . . . 1 . .
C C61 0.335(3) 0.3046(6) 0.9794(6) 0.214(14) Uani d . . . 1 . .
H H61A 0.2913 0.2833 0.9655 0.256 Uiso calc U . R 1 . .
H H61B 0.3775 0.3018 1.0157 0.256 Uiso calc U . R 1 . .
C C62 0.225(2) 0.3290(7) 0.9726(11) 0.282(19) Uani d . . . 1 . .
H H62A 0.2607 0.3458 0.9501 0.423 Uiso calc U . R 1 . .
H H62B 0.2127 0.3389 1.0055 0.423 Uiso calc U . R 1 . .
H H62C 0.1235 0.3199 0.9572 0.423 Uiso calc U . R 1 . .
C C63 0.1216(10) 0.35391(19) 0.6281(3) 0.033(2) Uani d . . . 1 . .
C C64 0.2756(11) 0.3643(2) 0.6358(4) 0.046(3) Uani d . . . 1 . .
H H64 0.3597 0.3487 0.6379 0.055 Uiso calc U . R 1 . .
C C65 0.3082(12) 0.3976(2) 0.6407(4) 0.053(3) Uani d . . . 1 . .
H H65 0.4152 0.4049 0.6457 0.063 Uiso calc U . R 1 . .
C C66 0.1897(13) 0.4196(2) 0.6383(4) 0.057(3) Uani d . . . 1 . .
H H66 0.2132 0.4424 0.6427 0.068 Uiso calc U . R 1 . .
C C67 0.0329(12) 0.4092(2) 0.6296(5) 0.065(3) Uani d . . . 1 . .
H H67 -0.0509 0.4249 0.6271 0.078 Uiso calc U . R 1 . .
C C68 -0.0002(11) 0.3760(2) 0.6247(4) 0.053(3) Uani d . . . 1 . .
H H68 -0.1071 0.3686 0.619 0.064 Uiso calc U . R 1 . .
C C69 0.1649(11) 0.3184(2) 0.5265(3) 0.041(2) Uani d . . . 1 . .
C C70 0.1687(12) 0.3497(2) 0.5076(4) 0.055(3) Uani d . . . 1 . .
H H70 0.0835 0.3645 0.5103 0.066 Uiso calc U . R 1 . .
C C71 0.2962(12) 0.3596(2) 0.4846(4) 0.054(3) Uani d . . . 1 . .
H H71 0.2978 0.3813 0.4713 0.065 Uiso calc U . R 1 . .
C C72 0.4208(11) 0.3391(2) 0.4803(4) 0.045(2) Uani d . . . 1 . .
C C73 0.4101(11) 0.3069(2) 0.4980(4) 0.051(3) Uani d . . . 1 . .
H H73 0.4919 0.2917 0.4935 0.061 Uiso calc U . R 1 . .
C C74 0.2837(12) 0.2968(2) 0.5217(4) 0.050(3) Uani d . . . 1 . .
H H74 0.2798 0.275 0.5345 0.06 Uiso calc U . R 1 . .
C C75 0.5651(11) 0.3502(3) 0.4579(4) 0.057(3) Uani d . . . 1 . .
H H75A 0.5491 0.3728 0.4452 0.085 Uiso calc U . R 1 . .
H H75B 0.5826 0.3355 0.4297 0.085 Uiso calc U . R 1 . .
H H75C 0.6578 0.3494 0.484 0.085 Uiso calc U . R 1 . .
C C76 -0.1229(10) 0.2452(2) 0.6675(3) 0.033(2) Uani d . . . 1 . .
C C77 -0.3476(11) 0.2445(2) 0.7102(4) 0.050(3) Uani d . . . 1 . .
H H77A -0.4499 0.2555 0.6985 0.06 Uiso calc U . R 1 . .
H H77B -0.3365 0.242 0.7477 0.06 Uiso calc U . R 1 . .
C C78 -0.3368(10) 0.2116(2) 0.6845(4) 0.043(2) Uani d . . . 1 . .
H H78A -0.3285 0.1934 0.7095 0.052 Uiso calc U . R 1 . .
H H78B -0.4297 0.2078 0.6586 0.052 Uiso calc U . R 1 . .
C C79 -0.2021(10) 0.2982(2) 0.7061(4) 0.037(2) Uani d . . . 1 . .
C C80 -0.2942(10) 0.3186(2) 0.6718(4) 0.037(2) Uani d . . . 1 . .
C C81 -0.2987(11) 0.3519(2) 0.6853(4) 0.052(3) Uani d . . . 1 . .
H H81 -0.3592 0.3668 0.6629 0.063 Uiso calc U . R 1 . .
C C82 -0.2184(13) 0.3638(2) 0.7299(4) 0.056(3) Uani d . . . 1 . .
C C83 -0.1318(11) 0.3427(2) 0.7614(4) 0.049(2) Uani d . . . 1 . .
H H83 -0.0746 0.3509 0.792 0.058 Uiso calc U . R 1 . .
C C84 -0.1234(10) 0.3091(2) 0.7506(3) 0.041(2) Uani d . . . 1 . .
C C85 -0.0300(11) 0.2861(2) 0.7885(4) 0.048(2) Uani d . . . 1 . .
H H85A -0.1034 0.2716 0.8035 0.073 Uiso calc U . R 1 . .
H H85B 0.0311 0.2991 0.8154 0.073 Uiso calc U . R 1 . .
H H85C 0.0426 0.2728 0.771 0.073 Uiso calc U . R 1 . .
C C86 -0.2220(17) 0.4005(3) 0.7416(5) 0.094(5) Uani d . . . 1 . .
H H86A -0.2986 0.4047 0.7655 0.141 Uiso calc U . R 1 . .
H H86B -0.2534 0.4128 0.7101 0.141 Uiso calc U . R 1 . .
H H86C -0.1162 0.4077 0.7568 0.141 Uiso calc U . R 1 . .
C C87 -0.3837(11) 0.3065(3) 0.6234(4) 0.054(3) Uani d . . . 1 . .
H H87A -0.3128 0.2936 0.6046 0.08 Uiso calc U . R 1 . .
H H87B -0.4254 0.3254 0.6027 0.08 Uiso calc U . R 1 . .
H H87C -0.472 0.2926 0.6309 0.08 Uiso calc U . R 1 . .
C C88 -0.1424(10) 0.1905(2) 0.6274(4) 0.040(2) Uani d . . . 1 . .
C C89 -0.0588(11) 0.1627(2) 0.6476(4) 0.053(3) Uani d . . . 1 . .
C C90 -0.0195(14) 0.1389(3) 0.6142(6) 0.070(4) Uani d . . . 1 . .
H H90 0.0387 0.1201 0.6276 0.084 Uiso calc U . R 1 . .
C C91 -0.0608(17) 0.1410(3) 0.5625(6) 0.085(4) Uani d . . . 1 . .
C C92 -0.1498(15) 0.1684(3) 0.5438(5) 0.075(4) Uani d . . . 1 . .
H H92 -0.1826 0.17 0.5083 0.09 Uiso calc U . R 1 . .
C C93 -0.1919(11) 0.1931(3) 0.5752(4) 0.053(3) Uani d . . . 1 . .
C C94 -0.2937(11) 0.2217(3) 0.5536(4) 0.057(3) Uani d . . . 1 . .
H H94A -0.3326 0.2174 0.5178 0.085 Uiso calc U . R 1 . .
H H94B -0.2304 0.242 0.5563 0.085 Uiso calc U . R 1 . .
H H94C -0.3841 0.2242 0.5728 0.085 Uiso calc U . R 1 . .
C C95 -0.015(2) 0.1137(4) 0.5290(6) 0.142(7) Uani d . . . 1 . .
H H95A 0.0726 0.101 0.5472 0.213 Uiso calc U . R 1 . .
H H95B 0.0184 0.1231 0.498 0.213 Uiso calc U . R 1 . .
H H95C -0.1064 0.0992 0.5198 0.213 Uiso calc U . R 1 . .
C C96 -0.0196(12) 0.1578(2) 0.7045(4) 0.064(3) Uani d . . . 1 . .
H H96A -0.113 0.1492 0.7182 0.095 Uiso calc U . R 1 . .
H H96B 0.0113 0.1789 0.7207 0.095 Uiso calc U . R 1 . .
H H96C 0.0682 0.1421 0.7113 0.095 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 . 1.810(9) ?
Ru01 C28 . 2.013(8) ?
Ru01 O1 . 2.161(5) ?
Ru01 Cl2 . 2.345(2) ?
Ru01 Cl1 . 2.374(2) ?
Ru02 C49 . 1.850(8) ?
Ru02 C76 . 2.023(8) ?
Ru02 O7 . 2.189(6) ?
Ru02 Cl4 . 2.320(2) ?
Ru02 Cl3 . 2.368(2) ?
S1 O2 . 1.423(6) ?
S1 O1 . 1.455(6) ?
S1 N1 . 1.644(7) ?
S1 C21 . 1.744(9) ?
S2 O8 . 1.419(6) ?
S2 O7 . 1.465(6) ?
S2 N4 . 1.649(7) ?
S2 C69 . 1.744(9) ?
O3 C9 . 1.168(14) ?
O4 C9 . 1.370(15) ?
O4 C10 . 1.484(14) ?
O5 C12 . 1.164(12) ?
O6 C12 . 1.326(13) ?
O6 C13 . 1.479(14) ?
O9 C60 . 1.30(3) ?
O10 C60 . 1.115(19) ?
O10 C61 . 1.70(2) ?
O11 C57 . 1.199(13) ?
O12 C57 . 1.309(13) ?
O12 C58 . 1.458(11) ?
N1 C15 . 1.427(10) ?
N1 C1 . 1.447(10) ?
N2 C28 . 1.342(10) ?
N2 C31 . 1.443(11) ?
N2 C29 . 1.481(10) ?
N3 C28 . 1.339(11) ?
N3 C40 . 1.451(10) ?
N3 C30 . 1.474(9) ?
N4 C49 . 1.412(10) ?
N4 C63 . 1.452(10) ?
N5 C76 . 1.328(10) ?
N5 C79 . 1.444(10) ?
N5 C77 . 1.494(11) ?
N6 C76 . 1.352(10) ?
N6 C88 . 1.431(10) ?
N6 C78 . 1.469(10) ?
C1 C2 . 1.456(12) ?
C2 C3 . 1.189(12) ?
C3 C4 . 1.410(12) ?
C4 C8 . 1.333(13) ?
C4 C5 . 1.525(12) ?
C5 C6 . 1.542(13) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C9 . 1.529(15) ?
C6 C7 . 1.529(14) ?
C6 C12 . 1.553(15) ?
C7 C8 . 1.495(13) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8 . 0.95 ?
C10 C11 . 1.326(18) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C13 C14 . 1.437(18) ?
C13 H13A . 0.99 ?
C13 H13B . 0.99 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 C16 . 1.370(11) ?
C15 C20 . 1.383(12) ?
C16 C17 . 1.375(13) ?
C16 H16 . 0.95 ?
C17 C18 . 1.378(15) ?
C17 H17 . 0.95 ?
C18 C19 . 1.368(14) ?
C18 H18 . 0.95 ?
C19 C20 . 1.361(13) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 C22 . 1.354(13) ?
C21 C26 . 1.393(12) ?
C22 C23 . 1.383(12) ?
C22 H22 . 0.95 ?
C23 C24 . 1.364(16) ?
C23 H23 . 0.95 ?
C24 C25 . 1.394(18) ?
C24 C27 . 1.505(15) ?
C25 C26 . 1.364(14) ?
C25 H25 . 0.95 ?
C26 H26 . 0.95 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C29 C30 . 1.507(12) ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 C36 . 1.389(13) ?
C31 C32 . 1.409(13) ?
C32 C33 . 1.376(13) ?
C32 C39 . 1.484(13) ?
C33 C34 . 1.382(16) ?
C33 H33 . 0.95 ?
C34 C35 . 1.371(16) ?
C34 C38 . 1.531(15) ?
C35 C36 . 1.389(14) ?
C35 H35 . 0.95 ?
C36 C37 . 1.494(14) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 C41 . 1.389(11) ?
C40 C45 . 1.404(11) ?
C41 C42 . 1.378(12) ?
C41 C48 . 1.515(11) ?
C42 C43 . 1.387(12) ?
C42 H42 . 0.95 ?
C43 C44 . 1.379(12) ?
C43 C47 . 1.513(12) ?
C44 C45 . 1.375(12) ?
C44 H44 . 0.95 ?
C45 C46 . 1.500(11) ?
C46 H46A . 0.98 ?
C46 H46B . 0.98 ?
C46 H46C . 0.98 ?
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 C50 . 1.413(12) ?
C50 C51 . 1.190(12) ?
C51 C52 . 1.428(13) ?
C52 C53 . 1.313(12) ?
C52 C56 . 1.481(12) ?
C53 C54 . 1.496(13) ?
C53 H53 . 0.95 ?
C54 C55 . 1.503(15) ?
C54 H54A . 0.99 ?
C54 H54B . 0.99 ?
C55 C60 . 1.487(19) ?
C55 C57 . 1.521(15) ?
C55 C56 . 1.536(13) ?
C56 H56A . 0.99 ?
C56 H56B . 0.99 ?
C58 C59 . 1.496(16) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 H59A . 0.98 ?
C59 H59B . 0.98 ?
C59 H59C . 0.98 ?
C61 C62 . 1.35(2) ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?
C63 C68 . 1.363(11) ?
C63 C64 . 1.364(11) ?
C64 C65 . 1.383(12) ?
C64 H64 . 0.95 ?
C65 C66 . 1.341(13) ?
C65 H65 . 0.95 ?
C66 C67 . 1.387(14) ?
C66 H66 . 0.95 ?
C67 C68 . 1.380(12) ?
C67 H67 . 0.95 ?
C68 H68 . 0.95 ?
C69 C74 . 1.354(12) ?
C69 C70 . 1.370(12) ?
C70 C71 . 1.369(13) ?
C70 H70 . 0.95 ?
C71 C72 . 1.364(13) ?
C71 H71 . 0.95 ?
C72 C73 . 1.392(12) ?
C72 C75 . 1.500(12) ?
C73 C74 . 1.377(12) ?
C73 H73 . 0.95 ?
C74 H74 . 0.95 ?
C75 H75A . 0.98 ?
C75 H75B . 0.98 ?
C75 H75C . 0.98 ?
C77 C78 . 1.505(12) ?
C77 H77A . 0.99 ?
C77 H77B . 0.99 ?
C78 H78A . 0.99 ?
C78 H78B . 0.99 ?
C79 C84 . 1.354(12) ?
C79 C80 . 1.391(12) ?
C80 C81 . 1.401(12) ?
C80 C87 . 1.488(13) ?
C81 C82 . 1.373(14) ?
C81 H81 . 0.95 ?
C82 C83 . 1.348(14) ?
C82 C86 . 1.523(13) ?
C83 C84 . 1.394(12) ?
C83 H83 . 0.95 ?
C84 C85 . 1.517(12) ?
C85 H85A . 0.98 ?
C85 H85B . 0.98 ?
C85 H85C . 0.98 ?
C86 H86A . 0.98 ?
C86 H86B . 0.98 ?
C86 H86C . 0.98 ?
C87 H87A . 0.98 ?
C87 H87B . 0.98 ?
C87 H87C . 0.98 ?
C88 C93 . 1.399(13) ?
C88 C89 . 1.401(13) ?
C89 C90 . 1.383(14) ?
C89 C96 . 1.515(14) ?
C90 C91 . 1.373(18) ?
C90 H90 . 0.95 ?
C91 C92 . 1.398(18) ?
C91 C95 . 1.501(16) ?
C92 C93 . 1.380(14) ?
C92 H92 . 0.95 ?
C93 C94 . 1.512(14) ?
C94 H94A . 0.98 ?
C94 H94B . 0.98 ?
C94 H94C . 0.98 ?
C95 H95A . 0.98 ?
C95 H95B . 0.98 ?
C95 H95C . 0.98 ?
C96 H96A . 0.98 ?
C96 H96B . 0.98 ?
C96 H96C . 0.98 ?

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 C28 . . 101.5(4) ?
C1 Ru01 O1 . . 81.8(3) ?
C28 Ru01 O1 . . 96.1(2) ?
C1 Ru01 Cl2 . . 98.8(3) ?
C28 Ru01 Cl2 . . 89.4(2) ?
O1 Ru01 Cl2 . . 174.25(15) ?
C1 Ru01 Cl1 . . 108.9(2) ?
C28 Ru01 Cl1 . . 149.5(3) ?
O1 Ru01 Cl1 . . 85.69(15) ?
Cl2 Ru01 Cl1 . . 88.72(8) ?
C49 Ru02 C76 . . 99.6(3) ?
C49 Ru02 O7 . . 81.0(3) ?
C76 Ru02 O7 . . 98.8(3) ?
C49 Ru02 Cl4 . . 97.0(3) ?
C76 Ru02 Cl4 . . 88.2(2) ?
O7 Ru02 Cl4 . . 172.96(16) ?
C49 Ru02 Cl3 . . 110.9(2) ?
C76 Ru02 Cl3 . . 149.4(2) ?
O7 Ru02 Cl3 . . 85.81(16) ?
Cl4 Ru02 Cl3 . . 88.63(9) ?
O2 S1 O1 . . 117.5(4) ?
O2 S1 N1 . . 111.6(4) ?
O1 S1 N1 . . 104.2(3) ?
O2 S1 C21 . . 109.3(4) ?
O1 S1 C21 . . 108.1(4) ?
N1 S1 C21 . . 105.4(4) ?
O8 S2 O7 . . 118.2(4) ?
O8 S2 N4 . . 110.1(4) ?
O7 S2 N4 . . 103.4(3) ?
O8 S2 C69 . . 109.8(4) ?
O7 S2 C69 . . 110.3(4) ?
N4 S2 C69 . . 104.0(4) ?
S1 O1 Ru01 . . 116.9(3) ?
C9 O4 C10 . . 116.1(11) ?
C12 O6 C13 . . 117.5(10) ?
S2 O7 Ru02 . . 116.7(3) ?
C60 O10 C61 . . 112.3(18) ?
C57 O12 C58 . . 117.6(10) ?
C15 N1 C1 . . 127.1(7) ?
C15 N1 S1 . . 117.8(5) ?
C1 N1 S1 . . 115.0(5) ?
C28 N2 C31 . . 129.7(7) ?
C28 N2 C29 . . 112.3(7) ?
C31 N2 C29 . . 117.9(6) ?
C28 N3 C40 . . 119.4(6) ?
C28 N3 C30 . . 114.1(7) ?
C40 N3 C30 . . 123.9(7) ?
C49 N4 C63 . . 124.6(7) ?
C49 N4 S2 . . 116.8(6) ?
C63 N4 S2 . . 117.0(6) ?
C76 N5 C79 . . 129.7(7) ?
C76 N5 C77 . . 112.3(7) ?
C79 N5 C77 . . 117.8(6) ?
C76 N6 C88 . . 123.9(7) ?
C76 N6 C78 . . 113.7(7) ?
C88 N6 C78 . . 121.5(7) ?
N1 C1 C2 . . 109.2(7) ?
N1 C1 Ru01 . . 122.1(6) ?
C2 C1 Ru01 . . 128.6(6) ?
C3 C2 C1 . . 175.4(9) ?
C2 C3 C4 . . 177.2(10) ?
C8 C4 C3 . . 125.1(9) ?
C8 C4 C5 . . 111.8(8) ?
C3 C4 C5 . . 123.1(8) ?
C4 C5 C6 . . 101.7(8) ?
C4 C5 H5A . . 111.4 ?
C6 C5 H5A . . 111.4 ?
C4 C5 H5B . . 111.4 ?
C6 C5 H5B . . 111.4 ?
H5A C5 H5B . . 109.3 ?
C9 C6 C7 . . 113.1(10) ?
C9 C6 C5 . . 110.1(9) ?
C7 C6 C5 . . 107.8(8) ?
C9 C6 C12 . . 108.0(9) ?
C7 C6 C12 . . 109.0(9) ?
C5 C6 C12 . . 108.7(9) ?
C8 C7 C6 . . 102.8(8) ?
C8 C7 H7A . . 111.2 ?
C6 C7 H7A . . 111.2 ?
C8 C7 H7B . . 111.2 ?
C6 C7 H7B . . 111.2 ?
H7A C7 H7B . . 109.1 ?
C4 C8 C7 . . 113.0(9) ?
C4 C8 H8 . . 123.5 ?
C7 C8 H8 . . 123.5 ?
O3 C9 O4 . . 126.5(11) ?
O3 C9 C6 . . 125.9(13) ?
O4 C9 C6 . . 107.6(11) ?
C11 C10 O4 . . 110.7(12) ?
C11 C10 H10A . . 109.5 ?
O4 C10 H10A . . 109.5 ?
C11 C10 H10B . . 109.5 ?
O4 C10 H10B . . 109.5 ?
H10A C10 H10B . . 108.1 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
O5 C12 O6 . . 125.0(12) ?
O5 C12 C6 . . 126.1(11) ?
O6 C12 C6 . . 108.9(10) ?
C14 C13 O6 . . 108.5(11) ?
C14 C13 H13A . . 110.0 ?
O6 C13 H13A . . 110.0 ?
C14 C13 H13B . . 110.0 ?
O6 C13 H13B . . 110.0 ?
H13A C13 H13B . . 108.4 ?
C13 C14 H14A . . 109.5 ?
C13 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C13 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C16 C15 C20 . . 120.1(9) ?
C16 C15 N1 . . 120.4(8) ?
C20 C15 N1 . . 119.4(8) ?
C15 C16 C17 . . 119.3(9) ?
C15 C16 H16 . . 120.4 ?
C17 C16 H16 . . 120.4 ?
C16 C17 C18 . . 120.1(10) ?
C16 C17 H17 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C19 C18 C17 . . 120.6(10) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C20 C19 C18 . . 119.3(10) ?
C20 C19 H19 . . 120.3 ?
C18 C19 H19 . . 120.3 ?
C19 C20 C15 . . 120.6(9) ?
C19 C20 H20 . . 119.7 ?
C15 C20 H20 . . 119.7 ?
C22 C21 C26 . . 121.9(9) ?
C22 C21 S1 . . 119.3(7) ?
C26 C21 S1 . . 118.8(8) ?
C21 C22 C23 . . 119.7(10) ?
C21 C22 H22 . . 120.2 ?
C23 C22 H22 . . 120.2 ?
C24 C23 C22 . . 120.7(11) ?
C24 C23 H23 . . 119.7 ?
C22 C23 H23 . . 119.7 ?
C23 C24 C25 . . 118.0(10) ?
C23 C24 C27 . . 120.1(14) ?
C25 C24 C27 . . 121.8(13) ?
C26 C25 C24 . . 122.9(11) ?
C26 C25 H25 . . 118.6 ?
C24 C25 H25 . . 118.6 ?
C25 C26 C21 . . 116.8(10) ?
C25 C26 H26 . . 121.6 ?
C21 C26 H26 . . 121.6 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
N3 C28 N2 . . 107.6(7) ?
N3 C28 Ru01 . . 112.7(6) ?
N2 C28 Ru01 . . 139.6(7) ?
N2 C29 C30 . . 103.6(6) ?
N2 C29 H29A . . 111.0 ?
C30 C29 H29A . . 111.0 ?
N2 C29 H29B . . 111.0 ?
C30 C29 H29B . . 111.0 ?
H29A C29 H29B . . 109.0 ?
N3 C30 C29 . . 101.7(7) ?
N3 C30 H30A . . 111.4 ?
C29 C30 H30A . . 111.4 ?
N3 C30 H30B . . 111.4 ?
C29 C30 H30B . . 111.4 ?
H30A C30 H30B . . 109.3 ?
C36 C31 C32 . . 121.6(9) ?
C36 C31 N2 . . 120.3(9) ?
C32 C31 N2 . . 117.5(8) ?
C33 C32 C31 . . 117.2(10) ?
C33 C32 C39 . . 121.6(10) ?
C31 C32 C39 . . 121.1(9) ?
C32 C33 C34 . . 123.0(11) ?
C32 C33 H33 . . 118.5 ?
C34 C33 H33 . . 118.5 ?
C35 C34 C33 . . 117.5(10) ?
C35 C34 C38 . . 122.2(13) ?
C33 C34 C38 . . 120.2(13) ?
C34 C35 C36 . . 122.9(11) ?
C34 C35 H35 . . 118.6 ?
C36 C35 H35 . . 118.6 ?
C35 C36 C31 . . 117.4(10) ?
C35 C36 C37 . . 119.8(10) ?
C31 C36 C37 . . 122.8(9) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C34 C38 H38A . . 109.5 ?
C34 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C34 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
C32 C39 H39A . . 109.5 ?
C32 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C32 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C41 C40 C45 . . 121.4(8) ?
C41 C40 N3 . . 118.3(7) ?
C45 C40 N3 . . 120.2(7) ?
C42 C41 C40 . . 117.9(8) ?
C42 C41 C48 . . 119.6(8) ?
C40 C41 C48 . . 122.4(8) ?
C41 C42 C43 . . 121.6(8) ?
C41 C42 H42 . . 119.2 ?
C43 C42 H42 . . 119.2 ?
C44 C43 C42 . . 118.7(9) ?
C44 C43 C47 . . 120.2(8) ?
C42 C43 C47 . . 121.1(9) ?
C45 C44 C43 . . 121.9(9) ?
C45 C44 H44 . . 119.1 ?
C43 C44 H44 . . 119.1 ?
C44 C45 C40 . . 117.6(8) ?
C44 C45 C46 . . 121.0(8) ?
C40 C45 C46 . . 121.3(8) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C43 C47 H47A . . 109.5 ?
C43 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C43 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
C41 C48 H48A . . 109.5 ?
C41 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C41 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
N4 C49 C50 . . 113.8(7) ?
N4 C49 Ru02 . . 121.5(6) ?
C50 C49 Ru02 . . 124.5(6) ?
C51 C50 C49 . . 176.5(9) ?
C50 C51 C52 . . 175.8(9) ?
C53 C52 C51 . . 127.4(9) ?
C53 C52 C56 . . 111.5(9) ?
C51 C52 C56 . . 121.1(8) ?
C52 C53 C54 . . 111.6(9) ?
C52 C53 H53 . . 124.2 ?
C54 C53 H53 . . 124.2 ?
C53 C54 C55 . . 103.4(9) ?
C53 C54 H54A . . 111.1 ?
C55 C54 H54A . . 111.1 ?
C53 C54 H54B . . 111.1 ?
C55 C54 H54B . . 111.1 ?
H54A C54 H54B . . 109.0 ?
C60 C55 C54 . . 109.2(14) ?
C60 C55 C57 . . 106.4(10) ?
C54 C55 C57 . . 112.7(10) ?
C60 C55 C56 . . 112.6(14) ?
C54 C55 C56 . . 104.8(8) ?
C57 C55 C56 . . 111.3(9) ?
C52 C56 C55 . . 103.0(8) ?
C52 C56 H56A . . 111.2 ?
C55 C56 H56A . . 111.2 ?
C52 C56 H56B . . 111.2 ?
C55 C56 H56B . . 111.2 ?
H56A C56 H56B . . 109.1 ?
O11 C57 O12 . . 122.9(11) ?
O11 C57 C55 . . 124.9(12) ?
O12 C57 C55 . . 112.2(11) ?
O12 C58 C59 . . 106.0(10) ?
O12 C58 H58A . . 110.5 ?
C59 C58 H58A . . 110.5 ?
O12 C58 H58B . . 110.5 ?
C59 C58 H58B . . 110.5 ?
H58A C58 H58B . . 108.7 ?
C58 C59 H59A . . 109.5 ?
C58 C59 H59B . . 109.5 ?
H59A C59 H59B . . 109.5 ?
C58 C59 H59C . . 109.5 ?
H59A C59 H59C . . 109.5 ?
H59B C59 H59C . . 109.5 ?
O10 C60 O9 . . 116.(2) ?
O10 C60 C55 . . 126.(2) ?
O9 C60 C55 . . 115.7(19) ?
C62 C61 O10 . . 99.4(16) ?
C62 C61 H61A . . 111.9 ?
O10 C61 H61A . . 111.9 ?
C62 C61 H61B . . 111.9 ?
O10 C61 H61B . . 111.9 ?
H61A C61 H61B . . 109.6 ?
C61 C62 H62A . . 109.5 ?
C61 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
C61 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?
C68 C63 C64 . . 120.9(8) ?
C68 C63 N4 . . 117.7(7) ?
C64 C63 N4 . . 121.3(7) ?
C63 C64 C65 . . 119.4(8) ?
C63 C64 H64 . . 120.3 ?
C65 C64 H64 . . 120.3 ?
C66 C65 C64 . . 120.4(9) ?
C66 C65 H65 . . 119.8 ?
C64 C65 H65 . . 119.8 ?
C65 C66 C67 . . 120.3(9) ?
C65 C66 H66 . . 119.8 ?
C67 C66 H66 . . 119.8 ?
C68 C67 C66 . . 119.4(9) ?
C68 C67 H67 . . 120.3 ?
C66 C67 H67 . . 120.3 ?
C63 C68 C67 . . 119.5(9) ?
C63 C68 H68 . . 120.3 ?
C67 C68 H68 . . 120.3 ?
C74 C69 C70 . . 120.8(9) ?
C74 C69 S2 . . 120.1(7) ?
C70 C69 S2 . . 118.8(7) ?
C71 C70 C69 . . 119.5(9) ?
C71 C70 H70 . . 120.3 ?
C69 C70 H70 . . 120.3 ?
C72 C71 C70 . . 121.8(9) ?
C72 C71 H71 . . 119.1 ?
C70 C71 H71 . . 119.1 ?
C71 C72 C73 . . 117.2(8) ?
C71 C72 C75 . . 122.2(9) ?
C73 C72 C75 . . 120.5(9) ?
C74 C73 C72 . . 121.5(9) ?
C74 C73 H73 . . 119.2 ?
C72 C73 H73 . . 119.2 ?
C69 C74 C73 . . 119.0(9) ?
C69 C74 H74 . . 120.5 ?
C73 C74 H74 . . 120.5 ?
C72 C75 H75A . . 109.5 ?
C72 C75 H75B . . 109.5 ?
H75A C75 H75B . . 109.5 ?
C72 C75 H75C . . 109.5 ?
H75A C75 H75C . . 109.5 ?
H75B C75 H75C . . 109.5 ?
N5 C76 N6 . . 108.0(7) ?
N5 C76 Ru02 . . 136.6(6) ?
N6 C76 Ru02 . . 115.1(6) ?
N5 C77 C78 . . 103.5(6) ?
N5 C77 H77A . . 111.1 ?
C78 C77 H77A . . 111.1 ?
N5 C77 H77B . . 111.1 ?
C78 C77 H77B . . 111.1 ?
H77A C77 H77B . . 109.0 ?
N6 C78 C77 . . 102.2(7) ?
N6 C78 H78A . . 111.3 ?
C77 C78 H78A . . 111.3 ?
N6 C78 H78B . . 111.3 ?
C77 C78 H78B . . 111.3 ?
H78A C78 H78B . . 109.2 ?
C84 C79 C80 . . 123.2(8) ?
C84 C79 N5 . . 120.9(8) ?
C80 C79 N5 . . 115.4(8) ?
C79 C80 C81 . . 116.0(9) ?
C79 C80 C87 . . 123.3(8) ?
C81 C80 C87 . . 120.7(9) ?
C82 C81 C80 . . 122.2(9) ?
C82 C81 H81 . . 118.9 ?
C80 C81 H81 . . 118.9 ?
C83 C82 C81 . . 118.7(9) ?
C83 C82 C86 . . 121.3(10) ?
C81 C82 C86 . . 119.9(11) ?
C82 C83 C84 . . 122.1(9) ?
C82 C83 H83 . . 118.9 ?
C84 C83 H83 . . 118.9 ?
C79 C84 C83 . . 117.8(9) ?
C79 C84 C85 . . 122.2(8) ?
C83 C84 C85 . . 120.0(9) ?
C84 C85 H85A . . 109.5 ?
C84 C85 H85B . . 109.5 ?
H85A C85 H85B . . 109.5 ?
C84 C85 H85C . . 109.5 ?
H85A C85 H85C . . 109.5 ?
H85B C85 H85C . . 109.5 ?
C82 C86 H86A . . 109.5 ?
C82 C86 H86B . . 109.5 ?
H86A C86 H86B . . 109.5 ?
C82 C86 H86C . . 109.5 ?
H86A C86 H86C . . 109.5 ?
H86B C86 H86C . . 109.5 ?
C80 C87 H87A . . 109.5 ?
C80 C87 H87B . . 109.5 ?
H87A C87 H87B . . 109.5 ?
C80 C87 H87C . . 109.5 ?
H87A C87 H87C . . 109.5 ?
H87B C87 H87C . . 109.5 ?
C93 C88 C89 . . 120.7(9) ?
C93 C88 N6 . . 119.5(9) ?
C89 C88 N6 . . 119.6(9) ?
C90 C89 C88 . . 118.1(11) ?
C90 C89 C96 . . 120.4(10) ?
C88 C89 C96 . . 121.4(9) ?
C91 C90 C89 . . 123.0(12) ?
C91 C90 H90 . . 118.5 ?
C89 C90 H90 . . 118.5 ?
C90 C91 C92 . . 117.3(11) ?
C90 C91 C95 . . 119.5(15) ?
C92 C91 C95 . . 123.1(15) ?
C93 C92 C91 . . 122.5(13) ?
C93 C92 H92 . . 118.8 ?
C91 C92 H92 . . 118.8 ?
C92 C93 C88 . . 118.3(11) ?
C92 C93 C94 . . 120.7(11) ?
C88 C93 C94 . . 121.0(9) ?
C93 C94 H94A . . 109.5 ?
C93 C94 H94B . . 109.5 ?
H94A C94 H94B . . 109.5 ?
C93 C94 H94C . . 109.5 ?
H94A C94 H94C . . 109.5 ?
H94B C94 H94C . . 109.5 ?
C91 C95 H95A . . 109.5 ?
C91 C95 H95B . . 109.5 ?
H95A C95 H95B . . 109.5 ?
C91 C95 H95C . . 109.5 ?
H95A C95 H95C . . 109.5 ?
H95B C95 H95C . . 109.5 ?
C89 C96 H96A . . 109.5 ?
C89 C96 H96B . . 109.5 ?
H96A C96 H96B . . 109.5 ?
C89 C96 H96C . . 109.5 ?
H96A C96 H96C . . 109.5 ?
H96B C96 H96C . . 109.5 ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ru_nts_coord1_b
_database_code_depnum_ccdc_archive 'CCDC 1471954'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H49 Cl2 N3 O3 Ru S'
_chemical_formula_weight         871.89

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   16.8326(17)
_cell_length_b                   12.2762(18)
_cell_length_c                   20.4575(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4227.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9897
_cell_measurement_theta_min      2.2787
_cell_measurement_theta_max      24.9607

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1808
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7190
_exptl_absorpt_correction_T_max  0.9327
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74747
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.05
_diffrn_reflns_theta_max         25.06
_reflns_number_total             7431
_reflns_number_gt                5971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0471P)²+1.7320P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_number_reflns         7431
_refine_ls_number_parameters     517
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0953
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.560031(16) 0.74282(2) 0.49462(3) 0.03497(9) Uani 1 1 d . . .
S1 S 0.56345(7) 0.55547(10) 0.39110(6) 0.0431(3) Uani 1 1 d . . .
Cl1 Cl 0.65993(8) 0.84302(12) 0.43961(8) 0.0668(4) Uani 1 1 d . . .
Cl2 Cl 0.60111(7) 0.82336(10) 0.59298(7) 0.0543(3) Uani 1 1 d . . .
O1 O 0.53334(18) 0.6644(3) 0.40042(15) 0.0474(8) Uani 1 1 d . . .
O2 O 0.5096(2) 0.4719(3) 0.37338(17) 0.0634(10) Uani 1 1 d . . .
O3 O 0.7109(4) 0.7133(4) 0.7154(3) 0.0960(17) Uani 1 1 d . . .
H3O H 0.677(6) 0.719(8) 0.679(6) 0.144 Uiso 1 1 d . . .
N1 N 0.6045(2) 0.5263(3) 0.46203(18) 0.0446(9) Uani 1 1 d . . .
N2 N 0.4105(2) 0.6578(3) 0.5708(2) 0.0459(10) Uani 1 1 d . . .
N3 N 0.3987(2) 0.8053(3) 0.5129(2) 0.0474(11) Uani 1 1 d . . .
C1 C 0.5996(2) 0.6062(4) 0.5123(2) 0.0390(11) Uani 1 1 d . . .
C2 C 0.6341(3) 0.5716(4) 0.5714(2) 0.0393(10) Uani 1 1 d . . .
C3 C 0.6661(3) 0.5426(4) 0.6205(3) 0.0503(12) Uani 1 1 d . A .
C4 C 0.7047(4) 0.5258(4) 0.6812(3) 0.0580(14) Uani 1 1 d D . .
C5 C 0.7506(9) 0.4432(9) 0.6986(6) 0.103(5) Uani 0.664(8) 1 d PD A 1
H5 H 0.7542 0.3771 0.6746 0.124 Uiso 0.664(8) 1 calc PR A 1
C6 C 0.7960(12) 0.4651(12) 0.7599(7) 0.168(11) Uani 0.664(8) 1 d PD A 1
H6A H 0.7906 0.4040 0.7912 0.201 Uiso 0.664(8) 1 calc PR A 1
H6B H 0.8531 0.4768 0.7504 0.201 Uiso 0.664(8) 1 calc PR A 1
C7 C 0.7590(4) 0.5650(5) 0.7858(3) 0.0702(18) Uani 0.664(8) 1 d PD A 1
C8 C 0.6978(6) 0.6107(7) 0.7351(4) 0.060(2) Uani 0.664(8) 1 d PD A 1
H8 H 0.6434 0.6064 0.7545 0.072 Uiso 0.664(8) 1 calc PR A 1
C9 C 0.7058(10) 0.5343(18) 0.8420(7) 0.219(12) Uani 0.664(8) 1 d PD A 1
H9A H 0.7259 0.5674 0.8824 0.328 Uiso 0.664(8) 1 calc PR A 1
H9B H 0.7049 0.4549 0.8468 0.328 Uiso 0.664(8) 1 calc PR A 1
H9C H 0.6518 0.5607 0.8335 0.328 Uiso 0.664(8) 1 calc PR A 1
C10 C 0.8163(10) 0.6426(11) 0.8063(11) 0.225(12) Uani 0.664(8) 1 d PD A 1
H10A H 0.8626 0.6047 0.8244 0.337 Uiso 0.664(8) 1 calc PR A 1
H10B H 0.7931 0.6898 0.8399 0.337 Uiso 0.664(8) 1 calc PR A 1
H10C H 0.8328 0.6868 0.7688 0.337 Uiso 0.664(8) 1 calc PR A 1
C5' C 0.6938(16) 0.4465(17) 0.7248(10) 0.103(5) Uani 0.336(8) 1 d PD A 2
H5' H 0.6530 0.3935 0.7205 0.124 Uiso 0.336(8) 1 calc PR A 2
C6' C 0.750(2) 0.4471(14) 0.7805(16) 0.168(11) Uani 0.336(8) 1 d PD A 2
H6'1 H 0.7269 0.4146 0.8205 0.201 Uiso 0.336(8) 1 calc PR A 2
H6'2 H 0.8009 0.4104 0.7698 0.201 Uiso 0.336(8) 1 calc PR A 2
C7' C 0.7590(4) 0.5650(5) 0.7858(3) 0.0702(18) Uani 0.336(8) 1 d P A 2
C8' C 0.7482(11) 0.6162(12) 0.7183(6) 0.060(2) Uani 0.336(8) 1 d PD A 2
H8' H 0.8020 0.6249 0.6982 0.072 Uiso 0.336(8) 1 calc PR A 2
C9' C 0.704(2) 0.611(3) 0.8329(11) 0.219(12) Uani 0.336(8) 1 d PD A 2
H9D H 0.6740 0.5515 0.8538 0.328 Uiso 0.336(8) 1 calc PR A 2
H9E H 0.6669 0.6597 0.8106 0.328 Uiso 0.336(8) 1 calc PR A 2
H9F H 0.7334 0.6511 0.8662 0.328 Uiso 0.336(8) 1 calc PR A 2
C10' C 0.8423(13) 0.591(3) 0.8060(16) 0.225(12) Uani 0.336(8) 1 d PD A 2
H10D H 0.8447 0.6665 0.8219 0.337 Uiso 0.336(8) 1 calc PR A 2
H10E H 0.8779 0.5830 0.7684 0.337 Uiso 0.336(8) 1 calc PR A 2
H10F H 0.8589 0.5415 0.8409 0.337 Uiso 0.336(8) 1 calc PR A 2
C11 C 0.6427(3) 0.4225(4) 0.4716(2) 0.0449(12) Uani 1 1 d . . .
C12 C 0.7234(3) 0.4153(5) 0.4699(3) 0.0634(16) Uani 1 1 d . . .
H12 H 0.7546 0.4774 0.4596 0.076 Uiso 1 1 calc R . .
C13 C 0.7594(3) 0.3167(5) 0.4831(4) 0.0809(19) Uani 1 1 d . . .
H13 H 0.8156 0.3109 0.4821 0.097 Uiso 1 1 calc R . .
C14 C 0.7143(4) 0.2276(5) 0.4977(5) 0.0859(19) Uani 1 1 d . . .
H14 H 0.7394 0.1603 0.5075 0.103 Uiso 1 1 calc R . .
C15 C 0.6345(4) 0.2344(4) 0.4981(6) 0.090(2) Uani 1 1 d . . .
H15 H 0.6033 0.1719 0.5078 0.109 Uiso 1 1 calc R . .
C16 C 0.5981(3) 0.3323(4) 0.4846(3) 0.0689(16) Uani 1 1 d . . .
H16 H 0.5418 0.3371 0.4844 0.083 Uiso 1 1 calc R . .
C17 C 0.6380(3) 0.5575(4) 0.3311(2) 0.0446(11) Uani 1 1 d . . .
C18 C 0.6670(3) 0.4613(5) 0.3075(3) 0.0563(14) Uani 1 1 d . . .
H18 H 0.6507 0.3941 0.3262 0.068 Uiso 1 1 calc R . .
C19 C 0.7207(4) 0.4626(6) 0.2558(3) 0.0687(17) Uani 1 1 d . . .
H19 H 0.7406 0.3958 0.2392 0.082 Uiso 1 1 calc R . .
C20 C 0.7452(4) 0.5579(6) 0.2288(3) 0.0678(18) Uani 1 1 d . . .
C21 C 0.7157(4) 0.6542(6) 0.2553(3) 0.0751(18) Uani 1 1 d . . .
H21 H 0.7327 0.7214 0.2371 0.090 Uiso 1 1 calc R . .
C22 C 0.6630(3) 0.6564(4) 0.3066(3) 0.0583(14) Uani 1 1 d . . .
H22 H 0.6447 0.7233 0.3245 0.070 Uiso 1 1 calc R . .
C23 C 0.7985(5) 0.5624(8) 0.1695(4) 0.112(3) Uani 1 1 d . . .
H23A H 0.8420 0.5100 0.1747 0.168 Uiso 1 1 calc R . .
H23B H 0.8205 0.6359 0.1650 0.168 Uiso 1 1 calc R . .
H23C H 0.7677 0.5442 0.1304 0.168 Uiso 1 1 calc R . .
C24 C 0.4491(2) 0.7265(3) 0.5306(2) 0.0361(10) Uani 1 1 d . . .
C25 C 0.4372(2) 0.5608(3) 0.6017(2) 0.0399(10) Uani 1 1 d . . .
C26 C 0.4239(3) 0.4619(4) 0.5687(3) 0.0510(12) Uani 1 1 d . . .
C27 C 0.4451(4) 0.3670(4) 0.6010(3) 0.0673(17) Uani 1 1 d . . .
H27 H 0.4366 0.2993 0.5797 0.081 Uiso 1 1 calc R . .
C28 C 0.4774(4) 0.3665(5) 0.6616(3) 0.0681(16) Uani 1 1 d . . .
C29 C 0.4882(3) 0.4650(5) 0.6934(3) 0.0575(14) Uani 1 1 d . . .
H29 H 0.5100 0.4655 0.7362 0.069 Uiso 1 1 calc R . .
C30 C 0.4678(3) 0.5628(4) 0.6639(2) 0.0455(12) Uani 1 1 d . . .
C31 C 0.4766(4) 0.6676(5) 0.7010(3) 0.0666(16) Uani 1 1 d . . .
H31A H 0.5150 0.7146 0.6785 0.100 Uiso 1 1 calc R . .
H31B H 0.4955 0.6522 0.7453 0.100 Uiso 1 1 calc R . .
H31C H 0.4251 0.7046 0.7032 0.100 Uiso 1 1 calc R . .
C32 C 0.5023(7) 0.2621(6) 0.6946(4) 0.125(4) Uani 1 1 d . . .
H32A H 0.5314 0.2164 0.6634 0.187 Uiso 1 1 calc R . .
H32B H 0.4551 0.2230 0.7099 0.187 Uiso 1 1 calc R . .
H32C H 0.5367 0.2789 0.7319 0.187 Uiso 1 1 calc R . .
C33 C 0.3865(3) 0.4598(4) 0.5013(3) 0.0696(15) Uani 1 1 d . . .
H33A H 0.3318 0.4866 0.5040 0.104 Uiso 1 1 calc R . .
H33B H 0.3864 0.3849 0.4846 0.104 Uiso 1 1 calc R . .
H33C H 0.4172 0.5064 0.4717 0.104 Uiso 1 1 calc R . .
C34 C 0.3263(3) 0.6917(5) 0.5814(3) 0.0638(16) Uani 1 1 d . . .
H34A H 0.3154 0.7038 0.6284 0.077 Uiso 1 1 calc R . .
H34B H 0.2891 0.6361 0.5644 0.077 Uiso 1 1 calc R . .
C35 C 0.3193(3) 0.7958(5) 0.5436(3) 0.0614(15) Uani 1 1 d . . .
H35A H 0.2769 0.7911 0.5102 0.074 Uiso 1 1 calc R . .
H35B H 0.3084 0.8582 0.5729 0.074 Uiso 1 1 calc R . .
C36 C 0.4152(3) 0.8882(4) 0.4667(3) 0.0544(14) Uani 1 1 d . . .
C37 C 0.4000(3) 0.8689(5) 0.4003(3) 0.0605(15) Uani 1 1 d . . .
C38 C 0.4122(4) 0.9531(7) 0.3567(4) 0.093(2) Uani 1 1 d . . .
H38 H 0.4012 0.9414 0.3117 0.112 Uiso 1 1 calc R . .
C39 C 0.4398(4) 1.0536(7) 0.3764(5) 0.101(3) Uani 1 1 d . . .
C40 C 0.4523(4) 1.0707(6) 0.4415(6) 0.098(3) Uani 1 1 d . . .
H40 H 0.4697 1.1407 0.4552 0.117 Uiso 1 1 calc R . .
C41 C 0.4408(3) 0.9910(4) 0.4889(5) 0.0678(16) Uani 1 1 d . . .
C42 C 0.4516(5) 1.0145(6) 0.5591(5) 0.102(3) Uani 1 1 d . . .
H42A H 0.5059 1.0406 0.5667 0.153 Uiso 1 1 calc R . .
H42B H 0.4425 0.9480 0.5845 0.153 Uiso 1 1 calc R . .
H42C H 0.4136 1.0707 0.5727 0.153 Uiso 1 1 calc R . .
C43 C 0.4499(6) 1.1425(9) 0.3258(7) 0.186(7) Uani 1 1 d . . .
H43A H 0.4010 1.1855 0.3231 0.278 Uiso 1 1 calc R . .
H43B H 0.4610 1.1096 0.2831 0.278 Uiso 1 1 calc R . .
H43C H 0.4942 1.1898 0.3384 0.278 Uiso 1 1 calc R . .
C44 C 0.3656(4) 0.7620(5) 0.3780(3) 0.0754(18) Uani 1 1 d . . .
H44A H 0.3076 0.7639 0.3826 0.113 Uiso 1 1 calc R . .
H44B H 0.3872 0.7029 0.4049 0.113 Uiso 1 1 calc R . .
H44C H 0.3795 0.7496 0.3321 0.113 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.840(4) . ?
Ru1 C24 2.017(4) . ?
Ru1 O1 2.201(3) . ?
Ru1 Cl2 2.3462(14) . ?
Ru1 Cl1 2.3678(13) . ?
S1 O2 1.416(4) . ?
S1 O1 1.442(3) . ?
S1 N1 1.646(4) . ?
S1 C17 1.755(5) . ?
O3 C8 1.340(9) . ?
O3 C8' 1.349(18) . ?
N1 C1 1.424(6) . ?
N1 C11 1.441(5) . ?
N2 C24 1.346(6) . ?
N2 C25 1.421(6) . ?
N2 C34 1.492(6) . ?
N3 C24 1.337(6) . ?
N3 C36 1.417(6) . ?
N3 C35 1.481(6) . ?
C1 C2 1.407(7) . ?
C2 C3 1.195(7) . ?
C3 C4 1.416(8) . ?
C4 C5 1.323(10) . ?
C4 C5' 1.333(18) . ?
C4 C8 1.521(10) . ?
C4 C8' 1.531(15) . ?
C5 C6 1.493(14) . ?
C6 C7 1.474(14) . ?
C7 C10 1.418(12) . ?
C7 C9 1.507(13) . ?
C7 C8 1.566(10) . ?
C5' C6' 1.484(19) . ?
C11 C12 1.362(7) . ?
C11 C16 1.363(7) . ?
C12 C13 1.380(7) . ?
C13 C14 1.364(8) . ?
C14 C15 1.346(8) . ?
C15 C16 1.377(7) . ?
C17 C18 1.366(7) . ?
C17 C22 1.380(7) . ?
C18 C19 1.391(9) . ?
C19 C20 1.358(9) . ?
C20 C21 1.392(9) . ?
C20 C23 1.509(9) . ?
C21 C22 1.374(8) . ?
C25 C30 1.374(7) . ?
C25 C26 1.407(7) . ?
C26 C27 1.386(8) . ?
C26 C33 1.516(8) . ?
C27 C28 1.352(9) . ?
C28 C29 1.385(8) . ?
C28 C32 1.508(8) . ?
C29 C30 1.387(7) . ?
C30 C31 1.500(7) . ?
C34 C35 1.498(8) . ?
C36 C37 1.401(8) . ?
C36 C41 1.409(8) . ?
C37 C38 1.382(9) . ?
C37 C44 1.505(9) . ?
C38 C39 1.379(12) . ?
C39 C40 1.365(14) . ?
C39 C43 1.512(10) . ?
C40 C41 1.392(11) . ?
C41 C42 1.476(12) . ?

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 C24 99.94(17) . . ?
C1 Ru1 O1 81.22(15) . . ?
C24 Ru1 O1 94.98(15) . . ?
C1 Ru1 Cl2 96.23(14) . . ?
C24 Ru1 Cl2 90.11(13) . . ?
O1 Ru1 Cl2 174.63(9) . . ?
C1 Ru1 Cl1 108.04(13) . . ?
C24 Ru1 Cl1 151.94(13) . . ?
O1 Ru1 Cl1 87.49(10) . . ?
Cl2 Ru1 Cl1 88.82(5) . . ?
O2 S1 O1 118.7(2) . . ?
O2 S1 N1 109.7(2) . . ?
O1 S1 N1 103.44(19) . . ?
O2 S1 C17 106.8(2) . . ?
O1 S1 C17 109.3(2) . . ?
N1 S1 C17 108.6(2) . . ?
S1 O1 Ru1 116.72(18) . . ?
C8 O3 C8' 39.9(7) . . ?
C1 N1 C11 122.5(4) . . ?
C1 N1 S1 117.6(3) . . ?
C11 N1 S1 120.0(3) . . ?
C24 N2 C25 130.1(4) . . ?
C24 N2 C34 111.8(4) . . ?
C25 N2 C34 118.1(4) . . ?
C24 N3 C36 125.2(4) . . ?
C24 N3 C35 113.6(4) . . ?
C36 N3 C35 121.1(4) . . ?
C2 C1 N1 112.9(4) . . ?
C2 C1 Ru1 126.4(3) . . ?
N1 C1 Ru1 120.4(3) . . ?
C3 C2 C1 177.5(5) . . ?
C2 C3 C4 171.1(5) . . ?
C5 C4 C5' 48.8(11) . . ?
C5 C4 C3 127.9(7) . . ?
C5' C4 C3 129.1(12) . . ?
C5 C4 C8 112.0(7) . . ?
C5' C4 C8 90.4(10) . . ?
C3 C4 C8 120.0(5) . . ?
C5 C4 C8' 98.2(9) . . ?
C5' C4 C8' 105.3(12) . . ?
C3 C4 C8' 123.2(7) . . ?
C8 C4 C8' 35.0(7) . . ?
C4 C5 C6 112.8(9) . . ?
C7 C6 C5 103.6(9) . . ?
C10 C7 C6 112.2(10) . . ?
C10 C7 C9 110.3(10) . . ?
C6 C7 C9 108.5(9) . . ?
C10 C7 C8 113.7(7) . . ?
C6 C7 C8 109.8(7) . . ?
C9 C7 C8 101.8(7) . . ?
O3 C8 C4 114.5(7) . . ?
O3 C8 C7 115.3(7) . . ?
C4 C8 C7 100.6(6) . . ?
C4 C5' C6' 115(2) . . ?
O3 C8' C4 113.3(12) . . ?
C12 C11 C16 120.1(5) . . ?
C12 C11 N1 119.9(5) . . ?
C16 C11 N1 120.0(4) . . ?
C11 C12 C13 119.3(5) . . ?
C14 C13 C12 120.1(5) . . ?
C15 C14 C13 120.5(5) . . ?
C14 C15 C16 119.7(5) . . ?
C11 C16 C15 120.3(5) . . ?
C18 C17 C22 121.5(5) . . ?
C18 C17 S1 119.4(4) . . ?
C22 C17 S1 119.0(4) . . ?
C17 C18 C19 119.4(6) . . ?
C20 C19 C18 121.1(6) . . ?
C19 C20 C21 117.6(6) . . ?
C19 C20 C23 122.6(6) . . ?
C21 C20 C23 119.6(7) . . ?
C22 C21 C20 123.0(6) . . ?
C21 C22 C17 117.2(5) . . ?
N3 C24 N2 108.2(4) . . ?
N3 C24 Ru1 114.6(3) . . ?
N2 C24 Ru1 137.1(3) . . ?
C30 C25 C26 121.3(5) . . ?
C30 C25 N2 121.0(4) . . ?
C26 C25 N2 117.4(4) . . ?
C27 C26 C25 117.1(5) . . ?
C27 C26 C33 121.8(5) . . ?
C25 C26 C33 121.1(5) . . ?
C28 C27 C26 123.0(5) . . ?
C27 C28 C29 118.6(5) . . ?
C27 C28 C32 121.7(7) . . ?
C29 C28 C32 119.7(6) . . ?
C28 C29 C30 121.3(5) . . ?
C25 C30 C29 118.6(5) . . ?
C25 C30 C31 121.4(5) . . ?
C29 C30 C31 119.9(5) . . ?
N2 C34 C35 103.8(4) . . ?
N3 C35 C34 102.4(4) . . ?
C37 C36 C41 121.4(6) . . ?
C37 C36 N3 119.3(5) . . ?
C41 C36 N3 119.2(6) . . ?
C38 C37 C36 118.2(7) . . ?
C38 C37 C44 121.0(7) . . ?
C36 C37 C44 120.7(6) . . ?
C39 C38 C37 122.1(8) . . ?
C40 C39 C38 118.3(7) . . ?
C40 C39 C43 122.6(10) . . ?
C38 C39 C43 118.9(11) . . ?
C39 C40 C41 123.4(8) . . ?
C40 C41 C36 116.6(8) . . ?
C40 C41 C42 121.5(7) . . ?
C36 C41 C42 121.8(6) . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.062
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_vs_nts_vs_oac_2
_database_code_depnum_ccdc_archive 'CCDC 1471955'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            vs_nts_vs_oac_2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H47 Cl2 N3 O4 Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         837.83

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3136(15)
_cell_length_b                   21.889(3)
_cell_length_c                   16.102(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.063(5)
_cell_angle_gamma                90
_cell_volume                     3957.3(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9777
_cell_measurement_theta_min      2.2523
_cell_measurement_theta_max      27.3460
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1736

_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   'XOS X-beam microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'doubly curved silicon crystal'

_diffrn_measurement_device_type  'Bruker SMART X2S benchtop diffractometer'
_diffrn_measurement_method       'ω scans'

_diffrn_detector_area_resol_mean 8.3330

_diffrn_reflns_number            57738
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         23.53
_diffrn_reflns_theta_full        23.53
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             5871
_reflns_number_gt                4973
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1589
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_number_reflns         5871
_refine_ls_number_parameters     470
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.5852P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.221
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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 Ru1 0.44549(3) 0.73053(2) 0.83971(2) 0.02503(18) Uani d . . . 1 . .
Cl Cl1 0.58480(9) 0.79857(5) 0.79270(7) 0.0337(3) Uani d . . . 1 . .
Cl Cl2 0.32665(10) 0.74031(6) 0.70991(8) 0.0407(3) Uani d . . . 1 . .
S S1 0.95923(11) 0.57399(5) 0.75271(9) 0.0418(3) Uani d . . . 1 . .
O O1 0.3095(3) 0.67570(14) 0.8786(2) 0.0365(8) Uani d . . . 1 . .
O O2 0.4082(3) 0.58697(14) 0.9026(2) 0.0412(8) Uani d . . . 1 . .
O O3 0.8712(3) 0.54789(14) 0.7974(2) 0.0494(9) Uani d . . . 1 . .
O O4 1.0795(3) 0.55241(15) 0.7666(2) 0.0554(10) Uani d . . . 1 . .
N N1 0.4306(3) 0.81437(15) 0.9734(2) 0.0312(9) Uani d . . . 1 . .
N N2 0.5743(3) 0.75259(15) 1.0197(2) 0.0276(8) Uani d . . . 1 . .
N N3 0.9655(3) 0.64737(16) 0.7762(3) 0.0374(10) Uani d . . . 1 . .
C C1 0.4924(4) 0.76480(16) 0.9554(3) 0.0246(10) Uani d . . . 1 . .
C C2 0.5706(4) 0.79596(19) 1.0902(3) 0.0346(11) Uani d . . . 1 . .
H H2A 0.6468 0.8184 1.1024 0.041 Uiso calc U . R 1 . .
H H2B 0.5529 0.7746 1.1415 0.041 Uiso calc U . R 1 . .
C C3 0.4691(4) 0.83885(19) 1.0568(3) 0.0339(11) Uani d . . . 1 . .
H H3A 0.4037 0.8376 1.0923 0.041 Uiso calc U . R 1 . .
H H3B 0.4976 0.8815 1.0536 0.041 Uiso calc U . R 1 . .
C C4 0.3283(4) 0.83656(19) 0.9198(3) 0.0332(11) Uani d . . . 1 . .
C C5 0.2165(4) 0.8104(2) 0.9261(3) 0.0372(11) Uani d . . . 1 . .
C C6 0.1208(5) 0.8300(2) 0.8691(4) 0.0517(14) Uani d . . . 1 . .
H H6 0.0447 0.812 0.8708 0.062 Uiso calc U . R 1 . .
C C7 0.1336(5) 0.8748(2) 0.8106(4) 0.0607(17) Uani d . . . 1 . .
C C8 0.2418(5) 0.9025(2) 0.8113(3) 0.0549(15) Uani d . . . 1 . .
H H8 0.2493 0.9348 0.7729 0.066 Uiso calc U . R 1 . .
C C9 0.3418(4) 0.88553(19) 0.8658(3) 0.0407(12) Uani d . . . 1 . .
C C10 0.4555(5) 0.9201(2) 0.8678(4) 0.0560(15) Uani d . . . 1 . .
H H10A 0.4594 0.9394 0.8133 0.084 Uiso calc U . R 1 . .
H H10B 0.5229 0.8921 0.8803 0.084 Uiso calc U . R 1 . .
H H10C 0.4591 0.9517 0.9112 0.084 Uiso calc U . R 1 . .
C C11 0.0263(6) 0.8928(3) 0.7492(5) 0.097(3) Uani d . . . 1 . .
H H11A 0.0059 0.9356 0.7585 0.146 Uiso calc U . R 1 . .
H H11B -0.0415 0.8667 0.7577 0.146 Uiso calc U . R 1 . .
H H11C 0.0454 0.8879 0.6918 0.146 Uiso calc U . R 1 . .
C C12 0.1962(5) 0.7651(2) 0.9927(4) 0.0494(14) Uani d . . . 1 . .
H H12A 0.2672 0.7395 1.0053 0.074 Uiso calc U . R 1 . .
H H12B 0.1277 0.7393 0.9729 0.074 Uiso calc U . R 1 . .
H H12C 0.1805 0.7869 1.0434 0.074 Uiso calc U . R 1 . .
C C13 0.6604(4) 0.70443(17) 1.0271(3) 0.0271(10) Uani d . . . 1 . .
C C14 0.6332(4) 0.64891(18) 1.0633(3) 0.0320(10) Uani d . . . 1 . .
C C15 0.7202(4) 0.60391(19) 1.0708(3) 0.0410(12) Uani d . . . 1 . .
H H15 0.7038 0.5662 1.0962 0.049 Uiso calc U . R 1 . .
C C16 0.8300(4) 0.6118(2) 1.0426(3) 0.0384(12) Uani d . . . 1 . .
C C17 0.8544(4) 0.6680(2) 1.0101(3) 0.0383(12) Uani d . . . 1 . .
H H17 0.9303 0.6745 0.9922 0.046 Uiso calc U . R 1 . .
C C18 0.7719(4) 0.71548(19) 1.0027(3) 0.0314(11) Uani d . . . 1 . .
C C19 0.8048(4) 0.7758(2) 0.9673(4) 0.0402(13) Uani d . . . 1 . .
H H19A 0.7451 0.7871 0.9204 0.06 Uiso calc U . R 1 . .
H H19B 0.8831 0.7725 0.9475 0.06 Uiso calc U . R 1 . .
H H19C 0.8076 0.8073 1.0108 0.06 Uiso calc U . R 1 . .
C C20 0.9168(5) 0.5602(2) 1.0438(4) 0.0612(17) Uani d . . . 1 . .
H H20A 0.9025 0.5376 0.991 0.092 Uiso calc U . R 1 . .
H H20B 0.9066 0.5328 1.0904 0.092 Uiso calc U . R 1 . .
H H20C 0.9981 0.5764 1.0506 0.092 Uiso calc U . R 1 . .
C C21 0.5134(4) 0.6376(2) 1.0927(3) 0.0433(12) Uani d . . . 1 . .
H H21A 0.5207 0.6413 1.1538 0.065 Uiso calc U . R 1 . .
H H21B 0.4859 0.5964 1.0762 0.065 Uiso calc U . R 1 . .
H H21C 0.4559 0.6677 1.0673 0.065 Uiso calc U . R 1 . .
C C22 0.5399(4) 0.66158(18) 0.8373(3) 0.0315(11) Uani d . . . 1 . .
C C23 0.4925(4) 0.59570(19) 0.8407(3) 0.0338(11) Uani d . . . 1 . .
C C24 0.4275(5) 0.5787(2) 0.7561(3) 0.0471(13) Uani d . . . 1 . .
H H24A 0.3946 0.5374 0.7587 0.071 Uiso calc U . R 1 . .
H H24B 0.4831 0.5799 0.714 0.071 Uiso calc U . R 1 . .
H H24C 0.3626 0.6077 0.7407 0.071 Uiso calc U . R 1 . .
C C25 0.5898(4) 0.54967(19) 0.8697(3) 0.0443(13) Uani d . . . 1 . .
H H25A 0.633 0.5632 0.923 0.066 Uiso calc U . R 1 . .
H H25B 0.6452 0.5466 0.8276 0.066 Uiso calc U . R 1 . .
H H25C 0.5538 0.5096 0.877 0.066 Uiso calc U . R 1 . .
C C26 0.3188(4) 0.6246(2) 0.9083(3) 0.0386(12) Uani d . . . 1 . .
C C27 0.2260(5) 0.5986(3) 0.9574(4) 0.0625(16) Uani d . . . 1 . .
H H27A 0.2043 0.6293 0.9972 0.094 Uiso calc U . R 1 . .
H H27B 0.2578 0.5623 0.9879 0.094 Uiso calc U . R 1 . .
H H27C 0.1552 0.5874 0.9191 0.094 Uiso calc U . R 1 . .
C C28 0.6544(4) 0.66502(17) 0.8118(3) 0.0291(10) Uani d . . . 1 . .
C C29 0.7519(4) 0.66916(18) 0.7896(3) 0.0310(11) Uani d . . . 1 . .
C C30 0.8590(4) 0.68422(18) 0.7583(3) 0.0300(10) Uani d . . . 1 . .
C C31 0.8784(4) 0.73263(19) 0.7126(3) 0.0377(12) Uani d . . . 1 . .
H H31 0.8217 0.764 0.6978 0.045 Uiso calc U . R 1 . .
C C32 1.0021(4) 0.7315(2) 0.6869(4) 0.0429(13) Uani d . . . 1 . .
H H32A 1.0007 0.7193 0.6276 0.051 Uiso calc U . R 1 . .
H H32B 1.0414 0.7718 0.6955 0.051 Uiso calc U . R 1 . .
C C33 0.9096(4) 0.56777(19) 0.6452(3) 0.0403(12) Uani d . . . 1 . .
C C34 0.9880(5) 0.5751(2) 0.5862(4) 0.0499(14) Uani d . . . 1 . .
H H34 1.0698 0.5833 0.6035 0.06 Uiso calc U . R 1 . .
C C35 0.9473(6) 0.5705(2) 0.5031(4) 0.0593(16) Uani d . . . 1 . .
H H35 1.0018 0.5758 0.4633 0.071 Uiso calc U . R 1 . .
C C36 0.8282(6) 0.5583(2) 0.4748(4) 0.0580(16) Uani d . . . 1 . .
C C37 0.7865(7) 0.5540(3) 0.3831(4) 0.092(3) Uani d . . . 1 . .
H H37A 0.7192 0.5256 0.3739 0.138 Uiso calc U . R 1 . .
H H37B 0.8517 0.539 0.3537 0.138 Uiso calc U . R 1 . .
H H37C 0.7614 0.5944 0.3616 0.138 Uiso calc U . R 1 . .
C C38 0.7527(5) 0.5515(2) 0.5354(4) 0.0601(16) Uani d . . . 1 . .
H H38 0.6709 0.5432 0.5183 0.072 Uiso calc U . R 1 . .
C C39 0.7909(5) 0.5563(2) 0.6193(4) 0.0486(13) Uani d . . . 1 . .
H H39 0.7363 0.5518 0.6592 0.058 Uiso calc U . R 1 . .
C C40 1.0631(4) 0.6840(2) 0.7450(4) 0.0476(13) Uani d . . . 1 . .
H H40A 1.1144 0.6575 0.7147 0.057 Uiso calc U . R 1 . .
H H40B 1.1131 0.7038 0.7922 0.057 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru1 C22 . 1.852(4) ?
Ru1 C1 . 2.018(5) ?
Ru1 O1 . 2.106(3) ?
Ru1 Cl2 . 2.3517(12) ?
Ru1 Cl1 . 2.3599(11) ?
S1 O3 . 1.418(4) ?
S1 O4 . 1.432(3) ?
S1 N3 . 1.650(4) ?
S1 C33 . 1.758(5) ?
O1 C26 . 1.216(6) ?
O2 C26 . 1.316(6) ?
O2 C23 . 1.475(6) ?
N1 C1 . 1.342(5) ?
N1 C4 . 1.440(5) ?
N1 C3 . 1.461(5) ?
N2 C1 . 1.329(6) ?
N2 C13 . 1.431(5) ?
N2 C2 . 1.484(6) ?
N3 C30 . 1.450(5) ?
N3 C40 . 1.501(6) ?
C2 C3 . 1.529(6) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 C9 . 1.400(7) ?
C4 C5 . 1.404(6) ?
C5 C6 . 1.398(7) ?
C5 C12 . 1.498(7) ?
C6 C7 . 1.380(8) ?
C6 H6 . 0.95 ?
C7 C8 . 1.365(8) ?
C7 C11 . 1.520(7) ?
C8 C9 . 1.394(7) ?
C8 H8 . 0.95 ?
C9 C10 . 1.490(7) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 C18 . 1.388(6) ?
C13 C14 . 1.399(6) ?
C14 C15 . 1.387(6) ?
C14 C21 . 1.510(6) ?
C15 C16 . 1.385(7) ?
C15 H15 . 0.95 ?
C16 C17 . 1.376(7) ?
C16 C20 . 1.496(6) ?
C17 C18 . 1.393(6) ?
C17 H17 . 0.95 ?
C18 C19 . 1.504(6) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 C28 . 1.409(7) ?
C22 C23 . 1.542(6) ?
C23 C24 . 1.513(7) ?
C23 C25 . 1.523(6) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 C27 . 1.502(7) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 C29 . 1.204(6) ?
C29 C30 . 1.407(7) ?
C30 C31 . 1.324(6) ?
C31 C32 . 1.507(7) ?
C31 H31 . 0.95 ?
C32 C40 . 1.507(7) ?
C32 H32A . 0.99 ?
C32 H32B . 0.99 ?
C33 C39 . 1.379(7) ?
C33 C34 . 1.387(7) ?
C34 C35 . 1.364(8) ?
C34 H34 . 0.95 ?
C35 C36 . 1.395(8) ?
C35 H35 . 0.95 ?
C36 C38 . 1.381(8) ?
C36 C37 . 1.498(8) ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C39 . 1.371(8) ?
C38 H38 . 0.95 ?
C39 H39 . 0.95 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?

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
C22 Ru1 C1 . . 103.63(17) ?
C22 Ru1 O1 . . 89.20(16) ?
C1 Ru1 O1 . . 93.22(15) ?
C22 Ru1 Cl2 . . 108.87(14) ?
C1 Ru1 Cl2 . . 147.50(11) ?
O1 Ru1 Cl2 . . 87.57(9) ?
C22 Ru1 Cl1 . . 95.62(14) ?
C1 Ru1 Cl1 . . 87.20(12) ?
O1 Ru1 Cl1 . . 174.92(9) ?
Cl2 Ru1 Cl1 . . 89.36(4) ?
O3 S1 O4 . . 120.1(2) ?
O3 S1 N3 . . 106.8(2) ?
O4 S1 N3 . . 105.8(2) ?
O3 S1 C33 . . 108.0(2) ?
O4 S1 C33 . . 108.1(2) ?
N3 S1 C33 . . 107.5(2) ?
C26 O1 Ru1 . . 127.6(3) ?
C26 O2 C23 . . 122.2(4) ?
C1 N1 C4 . . 123.0(4) ?
C1 N1 C3 . . 113.0(3) ?
C4 N1 C3 . . 123.7(3) ?
C1 N2 C13 . . 127.9(4) ?
C1 N2 C2 . . 112.7(3) ?
C13 N2 C2 . . 119.4(3) ?
C30 N3 C40 . . 105.3(3) ?
C30 N3 S1 . . 119.0(3) ?
C40 N3 S1 . . 117.2(3) ?
N2 C1 N1 . . 109.0(4) ?
N2 C1 Ru1 . . 136.4(3) ?
N1 C1 Ru1 . . 114.6(3) ?
N2 C2 C3 . . 102.3(3) ?
N2 C2 H2A . . 111.3 ?
C3 C2 H2A . . 111.3 ?
N2 C2 H2B . . 111.3 ?
C3 C2 H2B . . 111.3 ?
H2A C2 H2B . . 109.2 ?
N1 C3 C2 . . 103.0(3) ?
N1 C3 H3A . . 111.2 ?
C2 C3 H3A . . 111.2 ?
N1 C3 H3B . . 111.2 ?
C2 C3 H3B . . 111.2 ?
H3A C3 H3B . . 109.1 ?
C9 C4 C5 . . 121.7(4) ?
C9 C4 N1 . . 119.3(4) ?
C5 C4 N1 . . 118.9(4) ?
C6 C5 C4 . . 117.4(5) ?
C6 C5 C12 . . 119.9(5) ?
C4 C5 C12 . . 122.7(4) ?
C7 C6 C5 . . 121.9(5) ?
C7 C6 H6 . . 119.0 ?
C5 C6 H6 . . 119.0 ?
C8 C7 C6 . . 118.6(5) ?
C8 C7 C11 . . 122.3(6) ?
C6 C7 C11 . . 119.1(6) ?
C7 C8 C9 . . 123.0(5) ?
C7 C8 H8 . . 118.5 ?
C9 C8 H8 . . 118.5 ?
C8 C9 C4 . . 116.9(5) ?
C8 C9 C10 . . 120.7(5) ?
C4 C9 C10 . . 122.4(4) ?
C9 C10 H10A . . 109.5 ?
C9 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
C9 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
C7 C11 H11A . . 109.5 ?
C7 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C7 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C5 C12 H12A . . 109.5 ?
C5 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C5 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
C18 C13 C14 . . 121.6(4) ?
C18 C13 N2 . . 118.8(4) ?
C14 C13 N2 . . 119.5(4) ?
C15 C14 C13 . . 117.6(4) ?
C15 C14 C21 . . 120.7(4) ?
C13 C14 C21 . . 121.7(4) ?
C16 C15 C14 . . 122.6(4) ?
C16 C15 H15 . . 118.7 ?
C14 C15 H15 . . 118.7 ?
C17 C16 C15 . . 117.8(4) ?
C17 C16 C20 . . 121.1(5) ?
C15 C16 C20 . . 121.0(4) ?
C16 C17 C18 . . 122.4(5) ?
C16 C17 H17 . . 118.8 ?
C18 C17 H17 . . 118.8 ?
C13 C18 C17 . . 117.9(4) ?
C13 C18 C19 . . 122.4(4) ?
C17 C18 C19 . . 119.6(4) ?
C18 C19 H19A . . 109.5 ?
C18 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C18 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C16 C20 H20A . . 109.5 ?
C16 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C16 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C14 C21 H21A . . 109.5 ?
C14 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C14 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C28 C22 C23 . . 113.4(4) ?
C28 C22 Ru1 . . 121.1(3) ?
C23 C22 Ru1 . . 123.9(3) ?
O2 C23 C24 . . 107.1(4) ?
O2 C23 C25 . . 102.1(4) ?
C24 C23 C25 . . 111.5(4) ?
O2 C23 C22 . . 113.7(4) ?
C24 C23 C22 . . 109.3(4) ?
C25 C23 C22 . . 112.9(4) ?
C23 C24 H24A . . 109.5 ?
C23 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C23 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C23 C25 H25A . . 109.5 ?
C23 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C23 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
O1 C26 O2 . . 125.3(4) ?
O1 C26 C27 . . 121.5(5) ?
O2 C26 C27 . . 113.2(4) ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C29 C28 C22 . . 178.7(4) ?
C28 C29 C30 . . 169.8(4) ?
C31 C30 C29 . . 126.5(4) ?
C31 C30 N3 . . 111.4(4) ?
C29 C30 N3 . . 122.0(4) ?
C30 C31 C32 . . 111.2(4) ?
C30 C31 H31 . . 124.4 ?
C32 C31 H31 . . 124.4 ?
C40 C32 C31 . . 102.2(4) ?
C40 C32 H32A . . 111.3 ?
C31 C32 H32A . . 111.3 ?
C40 C32 H32B . . 111.3 ?
C31 C32 H32B . . 111.3 ?
H32A C32 H32B . . 109.2 ?
C39 C33 C34 . . 119.6(5) ?
C39 C33 S1 . . 119.6(4) ?
C34 C33 S1 . . 120.8(4) ?
C35 C34 C33 . . 119.8(5) ?
C35 C34 H34 . . 120.1 ?
C33 C34 H34 . . 120.1 ?
C34 C35 C36 . . 122.0(6) ?
C34 C35 H35 . . 119.0 ?
C36 C35 H35 . . 119.0 ?
C38 C36 C35 . . 116.5(6) ?
C38 C36 C37 . . 122.9(6) ?
C35 C36 C37 . . 120.6(6) ?
C36 C37 H37A . . 109.5 ?
C36 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C36 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C39 C38 C36 . . 122.7(6) ?
C39 C38 H38 . . 118.7 ?
C36 C38 H38 . . 118.7 ?
C38 C39 C33 . . 119.3(6) ?
C38 C39 H39 . . 120.3 ?
C33 C39 H39 . . 120.3 ?
N3 C40 C32 . . 106.1(4) ?
N3 C40 H40A . . 110.5 ?
C32 C40 H40A . . 110.5 ?
N3 C40 H40B . . 110.5 ?
C32 C40 H40B . . 110.5 ?
H40A C40 H40B . . 108.7 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_scan_0m
_database_code_depnum_ccdc_archive 'CCDC 1471956'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 Cl2 N2 O3 Ru'
_chemical_formula_weight         726.72

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   20.114(3)
_cell_length_b                   8.8782(10)
_cell_length_c                   20.665(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.736(4)
_cell_angle_gamma                90
_cell_volume                     3552.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    116
_cell_measurement_theta_min      2.5790
_cell_measurement_theta_max      17.0404

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.628
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            73671
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.052
_diffrn_reflns_theta_max         27.595
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8105
_reflns_number_gt                6764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0847P)²+25.4387P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8105
_refine_ls_number_parameters     420
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0939
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2530
_refine_ls_wR_factor_gt          0.2425
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_restrained_S_all      1.217
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru01 Ru 0.66339(3) 0.37450(7) 0.41699(3) 0.03450(18) Uani 1 1 d . . . . .
Cl1 Cl 0.67889(10) 0.4705(3) 0.52643(10) 0.0558(5) Uani 1 1 d D . . . .
Cl2 Cl 0.59258(14) 0.5843(3) 0.37541(14) 0.0721(7) Uani 1 1 d . . . . .
O1 O 0.6356(3) 0.3024(7) 0.3178(3) 0.0561(15) Uani 1 1 d . . . . .
O2 O 0.7271(4) 0.3722(12) 0.2866(3) 0.102(3) Uani 1 1 d . . . . .
O3 O 0.7929(6) 0.671(2) 0.6196(9) 0.086(5) Uani 0.585(12) 1 d D . P A 1
H3O H 0.767(9) 0.602(13) 0.600(9) 0.129 Uiso 0.585(12) 1 d D U P A 1
O3' O 0.8094(10) 0.594(3) 0.6388(12) 0.086(5) Uani 0.415(12) 1 d D . P A 2
H3O' H 0.7793 0.5639 0.6061 0.129 Uiso 0.415(12) 1 calc R U P A 2
N1 N 0.7309(4) 0.0752(8) 0.4862(4) 0.0582(19) Uani 1 1 d . . . . .
N2 N 0.6197(3) 0.0808(7) 0.4462(3) 0.0468(15) Uani 1 1 d . . . . .
C1 C 0.7498(4) 0.4283(8) 0.4098(4) 0.0392(15) Uani 1 1 d . . . . .
C2 C 0.7673(4) 0.4568(10) 0.3442(4) 0.0499(19) Uani 1 1 d . . . . .
C3 C 0.8408(5) 0.4128(14) 0.3454(5) 0.074(3) Uani 1 1 d . . . . .
H3A H 0.8470 0.3066 0.3534 0.111 Uiso 1 1 calc R U . . .
H3B H 0.8729 0.4670 0.3806 0.111 Uiso 1 1 calc R U . . .
H3C H 0.8490 0.4372 0.3030 0.111 Uiso 1 1 calc R U . . .
C4 C 0.7540(8) 0.6218(15) 0.3260(7) 0.107(5) Uani 1 1 d . . . . .
H4A H 0.7689 0.6440 0.2866 0.160 Uiso 1 1 calc R U . . .
H4B H 0.7792 0.6834 0.3626 0.160 Uiso 1 1 calc R U . . .
H4C H 0.7055 0.6426 0.3171 0.160 Uiso 1 1 calc R U . . .
C5 C 0.6653(5) 0.3179(11) 0.2763(4) 0.053(2) Uani 1 1 d . . . . .
C6 C 0.6334(7) 0.2735(16) 0.2046(5) 0.088(4) Uani 1 1 d . . . . .
H6A H 0.6648 0.2095 0.1896 0.132 Uiso 1 1 calc R U . . .
H6B H 0.6241 0.3621 0.1770 0.132 Uiso 1 1 calc R U . . .
H6C H 0.5911 0.2203 0.2013 0.132 Uiso 1 1 calc R U . . .
C7 C 0.8026(4) 0.4827(10) 0.4662(4) 0.0475(18) Uani 1 1 d . . . . .
C8 C 0.8464(4) 0.5351(11) 0.5115(4) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.8887(5) 0.5986(13) 0.5711(4) 0.064(3) Uani 1 1 d D . . . .
C10 C 0.8591(7) 0.603(2) 0.6319(7) 0.062(5) Uani 0.585(12) 1 d D . P A 1
H10 H 0.8578 0.5014 0.6497 0.074 Uiso 0.585(12) 1 calc R U P A 1
C10' C 0.8558(9) 0.693(3) 0.6166(8) 0.062(5) Uani 0.415(12) 1 d D . P A 2
H10' H 0.8366 0.7901 0.5984 0.074 Uiso 0.415(12) 1 calc R U P A 2
C11 C 0.9169(5) 0.6989(12) 0.6823(5) 0.066(3) Uani 1 1 d D . . . .
C12 C 0.9782(6) 0.696(2) 0.6590(7) 0.118(6) Uani 1 1 d . . . . .
H12A H 1.0144 0.6378 0.6894 0.141 Uiso 1 1 calc R U . . .
H12B H 0.9950 0.7968 0.6554 0.141 Uiso 1 1 calc R U . . .
C13 C 0.9558(6) 0.6211(17) 0.5906(6) 0.096(4) Uani 1 1 d . . . . .
H13 H 0.9859 0.5945 0.5654 0.115 Uiso 1 1 calc R U . . .
C14 C 0.9146(18) 0.609(4) 0.7443(14) 0.138(7) Uani 0.585(12) 1 d D . P A 1
H14A H 0.8676 0.5992 0.7460 0.207 Uiso 0.585(12) 1 calc R U P A 1
H14B H 0.9409 0.6602 0.7839 0.207 Uiso 0.585(12) 1 calc R U P A 1
H14C H 0.9338 0.5108 0.7422 0.207 Uiso 0.585(12) 1 calc R U P A 1
C15 C 0.901(2) 0.859(3) 0.6991(17) 0.138(7) Uani 0.585(12) 1 d D . P A 1
H15A H 0.9412 0.9021 0.7296 0.207 Uiso 0.585(12) 1 calc R U P A 1
H15B H 0.8636 0.8581 0.7197 0.207 Uiso 0.585(12) 1 calc R U P A 1
H15C H 0.8883 0.9178 0.6587 0.207 Uiso 0.585(12) 1 calc R U P A 1
C14' C 0.937(3) 0.559(4) 0.726(2) 0.138(7) Uani 0.415(12) 1 d D . P A 2
H14D H 0.9586 0.4876 0.7029 0.207 Uiso 0.415(12) 1 calc R U P A 2
H14E H 0.8963 0.5144 0.7335 0.207 Uiso 0.415(12) 1 calc R U P A 2
H14F H 0.9685 0.5859 0.7678 0.207 Uiso 0.415(12) 1 calc R U P A 2
C15' C 0.909(3) 0.820(4) 0.7316(19) 0.138(7) Uani 0.415(12) 1 d D . P A 2
H15D H 0.9529 0.8365 0.7637 0.207 Uiso 0.415(12) 1 calc R U P A 2
H15E H 0.8760 0.7874 0.7545 0.207 Uiso 0.415(12) 1 calc R U P A 2
H15F H 0.8935 0.9114 0.7077 0.207 Uiso 0.415(12) 1 calc R U P A 2
C16 C 0.6771(4) 0.1595(8) 0.4542(4) 0.0387(15) Uani 1 1 d . . . . .
C17 C 0.7084(6) -0.0794(13) 0.5009(7) 0.081(3) Uani 1 1 d . . . . .
H17A H 0.7233 -0.1553 0.4741 0.097 Uiso 1 1 calc R U . . .
H17B H 0.7263 -0.1044 0.5481 0.097 Uiso 1 1 calc R U . . .
C18 C 0.6311(5) -0.0661(11) 0.4815(5) 0.066(3) Uani 1 1 d . . . . .
H18A H 0.6095 -0.1476 0.4519 0.079 Uiso 1 1 calc R U . . .
H18B H 0.6135 -0.0654 0.5208 0.079 Uiso 1 1 calc R U . . .
C19 C 0.8014(4) 0.1130(10) 0.5073(5) 0.055(2) Uani 1 1 d . . . . .
C20 C 0.8422(5) 0.0922(10) 0.4622(5) 0.060(2) Uani 1 1 d . . . . .
C21 C 0.9118(5) 0.1282(12) 0.4838(6) 0.068(3) Uani 1 1 d . . . . .
H21 H 0.9392 0.1155 0.4545 0.081 Uiso 1 1 calc R U . . .
C22 C 0.9415(5) 0.1829(13) 0.5481(6) 0.070(3) Uani 1 1 d . . . . .
C23 C 0.9005(5) 0.1961(12) 0.5914(5) 0.062(2) Uani 1 1 d . . . . .
H23 H 0.9206 0.2276 0.6353 0.075 Uiso 1 1 calc R U . . .
C24 C 0.8307(5) 0.1646(11) 0.5723(5) 0.059(2) Uani 1 1 d . . . . .
C25 C 0.7885(6) 0.1795(16) 0.6229(6) 0.087(4) Uani 1 1 d . . . . .
H25A H 0.7515 0.2498 0.6062 0.130 Uiso 1 1 calc R U . . .
H25B H 0.8176 0.2150 0.6649 0.130 Uiso 1 1 calc R U . . .
H25C H 0.7697 0.0831 0.6293 0.130 Uiso 1 1 calc R U . . .
C26 C 1.0176(5) 0.2218(18) 0.5703(8) 0.105(5) Uani 1 1 d . . . . .
H26A H 1.0229 0.3290 0.5749 0.157 Uiso 1 1 calc R U . . .
H26B H 1.0396 0.1864 0.5373 0.157 Uiso 1 1 calc R U . . .
H26C H 1.0385 0.1746 0.6127 0.157 Uiso 1 1 calc R U . . .
C27 C 0.8115(6) 0.0273(15) 0.3937(6) 0.083(3) Uani 1 1 d . . . . .
H27A H 0.8420 -0.0479 0.3845 0.125 Uiso 1 1 calc R U . . .
H27B H 0.8052 0.1059 0.3607 0.125 Uiso 1 1 calc R U . . .
H27C H 0.7677 -0.0177 0.3920 0.125 Uiso 1 1 calc R U . . .
C28 C 0.5517(4) 0.1407(8) 0.4166(4) 0.0406(15) Uani 1 1 d . . . . .
C29 C 0.5206(4) 0.1035(9) 0.3484(4) 0.0451(17) Uani 1 1 d . . . . .
C30 C 0.4560(4) 0.1705(10) 0.3194(4) 0.0478(18) Uani 1 1 d . . . . .
H30 H 0.4344 0.1516 0.2744 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4235(4) 0.2623(11) 0.3546(4) 0.0521(19) Uani 1 1 d . . . . .
C32 C 0.4546(4) 0.2869(10) 0.4230(4) 0.0501(19) Uani 1 1 d . . . . .
H32 H 0.4326 0.3479 0.4475 0.060 Uiso 1 1 calc R U . . .
C33 C 0.5180(4) 0.2217(10) 0.4552(4) 0.0464(18) Uani 1 1 d . . . . .
C34 C 0.5458(5) 0.2371(13) 0.5303(4) 0.062(2) Uani 1 1 d . . . . .
H34A H 0.5350 0.1481 0.5517 0.093 Uiso 1 1 calc R U . . .
H34B H 0.5252 0.3232 0.5453 0.093 Uiso 1 1 calc R U . . .
H34C H 0.5950 0.2500 0.5416 0.093 Uiso 1 1 calc R U . . .
C35 C 0.3548(5) 0.3362(15) 0.3217(6) 0.079(3) Uani 1 1 d . . . . .
H35A H 0.3484 0.3413 0.2740 0.119 Uiso 1 1 calc R U . . .
H35B H 0.3542 0.4362 0.3393 0.119 Uiso 1 1 calc R U . . .
H35C H 0.3181 0.2781 0.3310 0.119 Uiso 1 1 calc R U . . .
C36 C 0.5527(5) 0.0005(11) 0.3089(5) 0.061(2) Uani 1 1 d . . . . .
H36A H 0.6017 0.0164 0.3211 0.092 Uiso 1 1 calc R U . . .
H36B H 0.5339 0.0204 0.2618 0.092 Uiso 1 1 calc R U . . .
H36C H 0.5431 -0.1020 0.3183 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru01 C1 1.848(7) . ?
Ru01 C16 2.049(7) . ?
Ru01 O1 2.075(5) . ?
Ru01 Cl1 2.3574(19) . ?
Ru01 Cl2 2.360(2) . ?
O1 C5 1.177(10) . ?
O2 C5 1.296(11) . ?
O2 C2 1.453(10) . ?
O3 C10 1.418(16) . ?
O3 H3O 0.84(3) . ?
O3' C10' 1.44(2) . ?
O3' H3O' 0.8200 . ?
N1 C16 1.335(10) . ?
N1 C19 1.405(11) . ?
N1 C17 1.503(13) . ?
N2 C16 1.320(9) . ?
N2 C28 1.441(10) . ?
N2 C18 1.482(11) . ?
C1 C7 1.431(10) . ?
C1 C2 1.511(10) . ?
C2 C4 1.519(15) . ?
C2 C3 1.524(12) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.499(11) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.192(11) . ?
C8 C9 1.411(12) . ?
C9 C13 1.314(13) . ?
C9 C10 1.531(16) . ?
C9 C10' 1.536(18) . ?
C10 C11 1.581(15) . ?
C10 H10 0.9800 . ?
C10' C11 1.566(17) . ?
C10' H10' 0.9800 . ?
C11 C12 1.440(16) . ?
C11 C15' 1.52(2) . ?
C11 C15 1.52(2) . ?
C11 C14' 1.52(2) . ?
C11 C14 1.52(2) . ?
C12 C13 1.514(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13 0.9300 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14' H14D 0.9600 . ?
C14' H14E 0.9600 . ?
C14' H14F 0.9600 . ?
C15' H15D 0.9600 . ?
C15' H15E 0.9600 . ?
C15' H15F 0.9600 . ?
C17 C18 1.501(14) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C24 1.389(13) . ?
C19 C20 1.411(14) . ?
C20 C21 1.387(13) . ?
C20 C27 1.498(14) . ?
C21 C22 1.390(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.375(15) . ?
C22 C26 1.514(14) . ?
C23 C24 1.380(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.520(14) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C33 1.381(11) . ?
C28 C29 1.416(11) . ?
C29 C30 1.406(11) . ?
C29 C36 1.484(12) . ?
C30 C31 1.371(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.400(12) . ?
C31 C35 1.514(12) . ?
C32 C33 1.394(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.506(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?

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 Ru01 C16 103.7(3) . . ?
C1 Ru01 O1 90.4(3) . . ?
C16 Ru01 O1 93.2(3) . . ?
C1 Ru01 Cl1 95.8(2) . . ?
C16 Ru01 Cl1 90.4(2) . . ?
O1 Ru01 Cl1 171.83(19) . . ?
C1 Ru01 Cl2 104.8(2) . . ?
C16 Ru01 Cl2 151.4(2) . . ?
O1 Ru01 Cl2 84.8(2) . . ?
Cl1 Ru01 Cl2 88.49(9) . . ?
C5 O1 Ru01 129.0(6) . . ?
C5 O2 C2 128.5(7) . . ?
C10 O3 H3O 103(10) . . ?
C10' O3' H3O' 109.5 . . ?
C16 N1 C19 129.4(7) . . ?
C16 N1 C17 111.3(7) . . ?
C19 N1 C17 119.3(7) . . ?
C16 N2 C28 123.8(6) . . ?
C16 N2 C18 113.0(7) . . ?
C28 N2 C18 122.4(6) . . ?
C7 C1 C2 111.9(6) . . ?
C7 C1 Ru01 121.9(5) . . ?
C2 C1 Ru01 124.6(5) . . ?
O2 C2 C1 115.8(7) . . ?
O2 C2 C4 105.9(10) . . ?
C1 C2 C4 108.4(8) . . ?
O2 C2 C3 101.7(8) . . ?
C1 C2 C3 113.8(7) . . ?
C4 C2 C3 110.9(9) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O1 C5 O2 125.3(7) . . ?
O1 C5 C6 121.6(9) . . ?
O2 C5 C6 113.1(8) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C1 176.5(10) . . ?
C7 C8 C9 169.5(9) . . ?
C13 C9 C8 130.9(10) . . ?
C13 C9 C10 109.9(9) . . ?
C8 C9 C10 116.8(8) . . ?
C13 C9 C10' 107.9(11) . . ?
C8 C9 C10' 119.6(9) . . ?
O3 C10 C9 114.9(14) . . ?
O3 C10 C11 112.3(13) . . ?
C9 C10 C11 100.0(9) . . ?
O3 C10 H10 109.8 . . ?
C9 C10 H10 109.8 . . ?
C11 C10 H10 109.8 . . ?
O3' C10' C9 106.8(17) . . ?
O3' C10' C11 99.8(15) . . ?
C9 C10' C11 100.5(10) . . ?
O3' C10' H10' 115.8 . . ?
C9 C10' H10' 115.8 . . ?
C11 C10' H10' 115.8 . . ?
C12 C11 C15' 120(2) . . ?
C12 C11 C15 110.4(19) . . ?
C12 C11 C14' 94(2) . . ?
C15' C11 C14' 104(2) . . ?
C12 C11 C14 119.7(16) . . ?
C15 C11 C14 104.0(18) . . ?
C12 C11 C10' 104.5(10) . . ?
C15' C11 C10' 114(2) . . ?
C14' C11 C10' 120(2) . . ?
C12 C11 C10 108.2(9) . . ?
C15 C11 C10 119.4(17) . . ?
C14 C11 C10 95.0(17) . . ?
C11 C12 C13 104.9(9) . . ?
C11 C12 H12A 110.8 . . ?
C13 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
C13 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C9 C13 C12 111.9(10) . . ?
C9 C13 H13 124.0 . . ?
C12 C13 H13 124.0 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C11 C14' H14D 109.5 . . ?
C11 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C11 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C11 C15' H15D 109.5 . . ?
C11 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C11 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
N2 C16 N1 109.3(7) . . ?
N2 C16 Ru01 114.9(5) . . ?
N1 C16 Ru01 135.7(6) . . ?
C18 C17 N1 102.8(8) . . ?
C18 C17 H17A 111.2 . . ?
N1 C17 H17A 111.2 . . ?
C18 C17 H17B 111.2 . . ?
N1 C17 H17B 111.2 . . ?
H17A C17 H17B 109.1 . . ?
N2 C18 C17 102.2(7) . . ?
N2 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
N2 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
C24 C19 N1 120.5(9) . . ?
C24 C19 C20 120.7(8) . . ?
N1 C19 C20 118.7(8) . . ?
C21 C20 C19 118.4(9) . . ?
C21 C20 C27 120.8(10) . . ?
C19 C20 C27 120.7(9) . . ?
C20 C21 C22 121.4(10) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.3(9) . . ?
C23 C22 C26 121.3(11) . . ?
C21 C22 C26 120.4(11) . . ?
C22 C23 C24 122.7(9) . . ?
C22 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
C23 C24 C19 118.4(9) . . ?
C23 C24 C25 120.0(9) . . ?
C19 C24 C25 121.5(9) . . ?
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 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 122.9(7) . . ?
C33 C28 N2 120.4(7) . . ?
C29 C28 N2 116.6(7) . . ?
C30 C29 C28 115.6(7) . . ?
C30 C29 C36 121.0(7) . . ?
C28 C29 C36 123.4(8) . . ?
C31 C30 C29 123.0(7) . . ?
C31 C30 H30 118.5 . . ?
C29 C30 H30 118.5 . . ?
C30 C31 C32 118.8(8) . . ?
C30 C31 C35 121.9(8) . . ?
C32 C31 C35 119.3(8) . . ?
C33 C32 C31 121.1(8) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C28 C33 C32 118.0(7) . . ?
C28 C33 C34 122.6(8) . . ?
C32 C33 C34 119.3(8) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 H36A 109.5 . . ?
C29 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C29 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_refine_diff_density_max         2.097
_refine_diff_density_min         -1.195
_refine_diff_density_rms         0.143

_shelxl_version_number           2013-2



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_I
_database_code_depnum_ccdc_archive 'CCDC 1471957'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H26 Cl3 N2 O Ru'
_chemical_formula_iupac          ?
_chemical_formula_weight         541.87
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.0730(19)
_cell_length_b                   18.008(3)
_cell_length_c                   10.7084(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2328.1(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7882
_cell_measurement_theta_min      2.2159
_cell_measurement_theta_max      22.0059
_cell_measurement_temperature    199.(2)

_exptl_crystal_description       Globular
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.270
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100

_exptl_absorpt_coefficient_mu    1.033
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.77

_exptl_special_details           
;
;

_diffrn_ambient_temperature      199.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            35934
_diffrn_reflns_av_R_equivalents  0.1376
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         24.11
_diffrn_reflns_theta_full        24.11
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             3715
_reflns_number_gt                2535
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1765
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_number_reflns         3715
_refine_ls_number_parameters     264
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.802
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 883 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(6)

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'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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 Ru1 0.50151(12) 0.59043(4) 0.25662(7) 0.0368(3) Uani d . . . 1 . .
Cl Cl1 0.5 0.5 0.4274(3) 0.0541(11) Uani d T P S 1 . .
Cl Cl2 0.3667(3) 0.5054(3) 0.1713(3) 0.0514(8) Uani d . . . 1 . .
Cl Cl3 0.6562(8) 0.6567(4) 0.3500(8) 0.139(3) Uani d . . . 1 . .
C C14 0.3897(12) 0.7626(8) 0.1576(15) 0.055(4) Uani d . . . 1 . .
O O1 0.5505(10) 0.6607(7) 0.0123(10) 0.077(4) Uani d . . . 1 . .
N N1 0.3170(14) 0.6506(8) 0.4245(14) 0.077(5) Uani d . . . 1 . .
N N2 0.3532(11) 0.7265(7) 0.2717(11) 0.065(4) Uani d . . . 1 . .
C C1 0.5233(16) 0.6389(7) 0.1081(15) 0.065(6) Uani d . . . 1 . .
C C2 0.3830(15) 0.6602(9) 0.3235(16) 0.058(5) Uani d . . . 1 . .
C C3 0.231(2) 0.7101(11) 0.435(2) 0.147(13) Uani d . . . 1 . .
H H3A 0.2354 0.7352 0.5169 0.176 Uiso calc U . R 1 . .
H H3B 0.1558 0.6891 0.4244 0.176 Uiso calc U . R 1 . .
C C4 0.2581(19) 0.7630(10) 0.331(2) 0.108(8) Uani d . . . 1 . .
H H4B 0.1954 0.768 0.2715 0.129 Uiso calc U . R 1 . .
H H4A 0.2781 0.8127 0.363 0.129 Uiso calc U . R 1 . .
C C5 0.3176(14) 0.5975(8) 0.5266(13) 0.054(4) Uani d . . . 1 . .
C C6 0.2407(12) 0.5425(8) 0.5253(13) 0.051(4) Uani d . . . 1 . .
C C7 0.2315(11) 0.4981(12) 0.6298(11) 0.058(3) Uani d . . . 1 . .
H H7 0.1773 0.4598 0.6298 0.07 Uiso calc U . R 1 . .
C C8 0.2986(13) 0.5068(11) 0.7364(13) 0.066(4) Uani d . . . 1 . .
C C9 0.3744(16) 0.5634(11) 0.7327(14) 0.077(5) Uani d . . . 1 . .
H H9 0.423 0.5699 0.8015 0.093 Uiso calc U . R 1 . .
C C10 0.3827(14) 0.6125(9) 0.6302(15) 0.067(5) Uani d . . . 1 . .
C C11 0.1654(14) 0.5259(11) 0.4161(15) 0.084(7) Uani d . . . 1 . .
H H11A 0.1058 0.5628 0.413 0.125 Uiso calc U . R 1 . .
H H11B 0.1334 0.4762 0.4262 0.125 Uiso calc U . R 1 . .
H H11C 0.2082 0.5278 0.3384 0.125 Uiso calc U . R 1 . .
C C12 0.2847(19) 0.4586(12) 0.8500(16) 0.105(8) Uani d . . . 1 . .
H H12C 0.3482 0.425 0.8572 0.157 Uiso calc U . R 1 . .
H H12A 0.2165 0.4295 0.8422 0.157 Uiso calc U . R 1 . .
H H12B 0.2804 0.49 0.9246 0.157 Uiso calc U . R 1 . .
C C13 0.473(2) 0.6727(12) 0.6345(19) 0.129(11) Uani d . . . 1 . .
H H13B 0.5417 0.6531 0.5988 0.194 Uiso calc U . R 1 . .
H H13A 0.4859 0.6875 0.7214 0.194 Uiso calc U . R 1 . .
H H13C 0.4487 0.716 0.5862 0.194 Uiso calc U . R 1 . .
C C15 0.3316(13) 0.7485(9) 0.0504(16) 0.062(4) Uani d . . . 1 . .
C C16 0.3574(19) 0.7912(12) -0.0507(18) 0.088(6) Uani d . . . 1 . .
H H16 0.3193 0.7815 -0.1266 0.105 Uiso calc U . R 1 . .
C C17 0.4331(17) 0.8460(13) -0.0504(19) 0.080(6) Uani d . . . 1 . .
C C18 0.487(2) 0.8621(10) 0.056(2) 0.092(6) Uani d . . . 1 . .
H H18 0.538 0.902 0.0572 0.111 Uiso calc U . R 1 . .
C C19 0.4675(14) 0.8197(8) 0.1697(16) 0.063(5) Uani d . . . 1 . .
C C20 0.246(2) 0.6880(11) 0.040(3) 0.120(9) Uani d . . . 1 . .
H H20C 0.2742 0.6478 -0.0127 0.18 Uiso calc U . R 1 . .
H H20A 0.1781 0.7083 0.0022 0.18 Uiso calc U . R 1 . .
H H20B 0.2286 0.6686 0.1232 0.18 Uiso calc U . R 1 . .
C C21 0.461(2) 0.8956(14) -0.159(2) 0.158(13) Uani d . . . 1 . .
H H21B 0.4238 0.9436 -0.1486 0.237 Uiso calc U . R 1 . .
H H21A 0.4354 0.8723 -0.2368 0.237 Uiso calc U . R 1 . .
H H21C 0.5411 0.9031 -0.1629 0.237 Uiso calc U . R 1 . .
C C22 0.5285(19) 0.8354(10) 0.287(2) 0.116(10) Uani d . . . 1 . .
H H22B 0.5424 0.7888 0.3317 0.174 Uiso calc U . R 1 . .
H H22C 0.4841 0.8684 0.34 0.174 Uiso calc U . R 1 . .
H H22A 0.5992 0.8594 0.2675 0.174 Uiso calc U . R 1 . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru1 C1 . 1.833(16) ?
Ru1 C2 . 2.034(18) ?
Ru1 Cl2 . 2.414(4) ?
Ru1 Cl3 . 2.432(9) ?
Ru1 Cl1 . 2.448(3) ?
Ru1 Cl2 2_665 2.519(4) ?
Cl1 Ru1 2_665 2.448(3) ?
Cl2 Ru1 2_665 2.519(4) ?
C14 C15 . 1.37(2) ?
C14 C19 . 1.40(2) ?
C14 N2 . 1.453(18) ?
O1 C1 . 1.146(17) ?
N1 C2 . 1.35(2) ?
N1 C5 . 1.453(18) ?
N1 C3 . 1.50(2) ?
N2 C2 . 1.365(18) ?
N2 C4 . 1.47(2) ?
C3 C4 . 1.50(2) ?
C5 C6 . 1.36(2) ?
C5 C10 . 1.39(2) ?
C6 C7 . 1.38(2) ?
C6 C11 . 1.51(2) ?
C7 C8 . 1.408(18) ?
C8 C9 . 1.37(2) ?
C8 C12 . 1.50(2) ?
C9 C10 . 1.41(2) ?
C10 C13 . 1.54(3) ?
C15 C16 . 1.36(2) ?
C15 C20 . 1.51(3) ?
C16 C17 . 1.35(3) ?
C17 C18 . 1.34(3) ?
C17 C21 . 1.51(2) ?
C18 C19 . 1.46(2) ?
C19 C22 . 1.49(3) ?

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 Ru1 C2 . . 96.4(7) ?
C1 Ru1 Cl2 . . 94.0(6) ?
C2 Ru1 Cl2 . . 92.9(5) ?
C1 Ru1 Cl3 . . 90.7(6) ?
C2 Ru1 Cl3 . . 95.3(4) ?
Cl2 Ru1 Cl3 . . 170.0(2) ?
C1 Ru1 Cl1 . . 164.9(5) ?
C2 Ru1 Cl1 . . 98.2(5) ?
Cl2 Ru1 Cl1 . . 81.72(10) ?
Cl3 Ru1 Cl1 . . 91.4(2) ?
C1 Ru1 Cl2 . 2_665 85.5(5) ?
C2 Ru1 Cl2 . 2_665 174.3(5) ?
Cl2 Ru1 Cl2 . 2_665 81.62(13) ?
Cl3 Ru1 Cl2 . 2_665 90.0(2) ?
Cl1 Ru1 Cl2 . 2_665 79.62(10) ?
Ru1 Cl1 Ru1 2_665 . 83.38(12) ?
Ru1 Cl2 Ru1 . 2_665 82.60(9) ?
C15 C14 C19 . . 124.0(14) ?
C15 C14 N2 . . 117.8(14) ?
C19 C14 N2 . . 117.0(15) ?
C2 N1 C5 . . 133.0(15) ?
C2 N1 C3 . . 112.1(15) ?
C5 N1 C3 . . 114.8(14) ?
C2 N2 C14 . . 130.8(13) ?
C2 N2 C4 . . 115.1(13) ?
C14 N2 C4 . . 113.5(11) ?
O1 C1 Ru1 . . 168.6(15) ?
N1 C2 N2 . . 106.3(15) ?
N1 C2 Ru1 . . 128.1(12) ?
N2 C2 Ru1 . . 125.7(13) ?
N1 C3 C4 . . 104.4(14) ?
N2 C4 C3 . . 101.8(13) ?
C6 C5 C10 . . 122.5(14) ?
C6 C5 N1 . . 118.0(15) ?
C10 C5 N1 . . 118.4(15) ?
C5 C6 C7 . . 118.0(14) ?
C5 C6 C11 . . 124.3(14) ?
C7 C6 C11 . . 117.6(14) ?
C6 C7 C8 . . 123.1(17) ?
C9 C8 C7 . . 116.3(17) ?
C9 C8 C12 . . 121.8(15) ?
C7 C8 C12 . . 121.9(17) ?
C8 C9 C10 . . 122.3(16) ?
C5 C10 C9 . . 117.4(15) ?
C5 C10 C13 . . 124.3(16) ?
C9 C10 C13 . . 117.9(17) ?
C16 C15 C14 . . 116.3(17) ?
C16 C15 C20 . . 120.3(19) ?
C14 C15 C20 . . 123.3(16) ?
C17 C16 C15 . . 125.(2) ?
C18 C17 C16 . . 119.2(18) ?
C18 C17 C21 . . 115.(2) ?
C16 C17 C21 . . 126.(2) ?
C17 C18 C19 . . 121.4(19) ?
C14 C19 C18 . . 114.5(18) ?
C14 C19 C22 . . 123.5(16) ?
C18 C19 C22 . . 122.0(17) ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_npm_vs_8c
_database_code_depnum_ccdc_archive 'CCDC 1471958'
_audit_update_record             
;
2016-04-03 deposited with the CCDC.
2016-05-23 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            vs_nts_ru2
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H43 Cl2 N3 O4 Ru S'
_chemical_formula_iupac          ?
_chemical_formula_weight         857.82

_chemical_melting_point          ?

_space_group_crystal_system      trigonal
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   40.354(8)
_cell_length_b                   40.354(8)
_cell_length_c                   14.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     20670.(9)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    9374
_cell_measurement_theta_min      2.5113
_cell_measurement_theta_max      26.8495
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7956

_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   
;
;
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  
;
Bruker SMART X2S
;

_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            124295
_diffrn_reflns_av_R_equivalents  0.1117
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_theta_min         1.01
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_full        27.10
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18

_refine_special_details          
;
The unit cell contains 2 dichloromethane molecules that have been treated by SQUEEZE/PLATON.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1241 514 ' '
2 0.000 0.000 0.500 37 12 ' '
3 0.333 0.667 0.667 1230 512 ' '
4 0.333 0.667 0.167 38 12 ' '
5 0.667 0.333 0.333 1233 512 ' '
6 0.667 0.333 0.833 38 12 ' '
_platon_squeeze_void_probe_radius 1.20


_reflns_number_total             10128
_reflns_number_gt                7489
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1966
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_restrained_S_all      1.297
_refine_ls_number_reflns         10128
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.7957P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.412
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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 Ru1 0.85372(2) 0.75041(2) 0.50635(2) 0.03217(13) Uani d . . . 1 . .
S S1 0.79580(3) 0.67617(3) 0.39623(6) 0.0359(2) Uani d . . . 1 . .
Cl Cl1 0.87034(3) 0.71454(3) 0.60616(7) 0.0434(3) Uani d . . . 1 . .
Cl Cl2 0.83541(3) 0.78112(3) 0.39330(7) 0.0459(3) Uani d . . . 1 . .
O O1 0.83540(8) 0.70361(8) 0.40500(18) 0.0389(6) Uani d . . . 1 . .
O O2 0.77533(9) 0.67655(10) 0.3176(2) 0.0491(7) Uani d . . . 1 . .
O O3 0.85873(8) 0.80208(8) 0.6552(2) 0.0435(7) Uani d . . . 1 . .
O O4 0.7513(2) 0.76286(17) 0.9016(3) 0.118(2) Uani d . . . 1 . .
N N1 0.77639(9) 0.68421(9) 0.4900(2) 0.0350(7) Uani d . . . 1 . .
N N2 0.93077(9) 0.76808(9) 0.4057(2) 0.0379(8) Uani d . . . 1 . .
N N3 0.93984(9) 0.81788(10) 0.4808(2) 0.0397(8) Uani d . . . 1 . .
C C1 0.85891(10) 0.78333(11) 0.5956(3) 0.0355(9) Uani d . . . 1 . .
C C2 0.79907(11) 0.71597(11) 0.5408(2) 0.0320(8) Uani d . . . 1 . .
C C3 0.78150(11) 0.72126(12) 0.6185(3) 0.0386(9) Uani d . . . 1 . .
C C4 0.77011(12) 0.72838(12) 0.6859(3) 0.0406(9) Uani d . . . 1 . .
C C5 0.75576(14) 0.73728(13) 0.7648(3) 0.0469(11) Uani d . . . 1 . .
C C6 0.7198(2) 0.7223(3) 0.7875(5) 0.103(3) Uani d . . . 1 . .
H H6 0.6996 0.7042 0.7503 0.124 Uiso calc U . R 1 . .
C C7 0.7134(3) 0.7351(3) 0.8712(5) 0.107(3) Uani d . . . 1 . .
H H7A 0.7008 0.7137 0.9153 0.129 Uiso calc U . R 1 . .
H H7B 0.6973 0.747 0.863 0.129 Uiso calc U . R 1 . .
C C8 0.7793(2) 0.7641(2) 0.8383(4) 0.089(2) Uani d . . . 1 . .
H H8A 0.7956 0.7903 0.814 0.107 Uiso calc U . R 1 . .
H H8B 0.7958 0.7555 0.8678 0.107 Uiso calc U . R 1 . .
C C9 0.73714(11) 0.65543(12) 0.5121(3) 0.0374(9) Uani d . . . 1 . .
C C10 0.73044(12) 0.63054(13) 0.5826(3) 0.0452(10) Uani d . . . 1 . .
H H10 0.7513 0.6326 0.6171 0.054 Uiso calc U . R 1 . .
C C11 0.69352(14) 0.60247(15) 0.6039(4) 0.0600(13) Uani d . . . 1 . .
H H11 0.6889 0.5859 0.6543 0.072 Uiso calc U . R 1 . .
C C12 0.66384(15) 0.59884(17) 0.5520(4) 0.0707(16) Uani d . . . 1 . .
H H12 0.6384 0.5796 0.566 0.085 Uiso calc U . R 1 . .
C C13 0.67066(15) 0.62252(19) 0.4807(5) 0.0796(19) Uani d . . . 1 . .
H H13 0.6498 0.619 0.4438 0.096 Uiso calc U . R 1 . .
C C14 0.70745(13) 0.65202(16) 0.4597(4) 0.0603(13) Uani d . . . 1 . .
H H14 0.7118 0.6691 0.4107 0.072 Uiso calc U . R 1 . .
C C15 0.78889(11) 0.63040(11) 0.4129(3) 0.0368(9) Uani d . . . 1 . .
C C16 0.76315(14) 0.60090(14) 0.3571(3) 0.0521(11) Uani d . . . 1 . .
H H16 0.7489 0.6053 0.3119 0.062 Uiso calc U . R 1 . .
C C17 0.75884(15) 0.56514(14) 0.3690(4) 0.0595(13) Uani d . . . 1 . .
H H17 0.7416 0.5447 0.3309 0.071 Uiso calc U . R 1 . .
C C18 0.77920(15) 0.55840(13) 0.4356(3) 0.0542(12) Uani d . . . 1 . .
C C19 0.80359(15) 0.58800(13) 0.4915(3) 0.0518(11) Uani d . . . 1 . .
H H19 0.8167 0.5832 0.5389 0.062 Uiso calc U . R 1 . .
C C20 0.80956(13) 0.62460(12) 0.4806(3) 0.0439(10) Uani d . . . 1 . .
H H20 0.8272 0.6451 0.518 0.053 Uiso calc U . R 1 . .
C C21 0.7746(2) 0.51894(15) 0.4456(4) 0.0786(18) Uani d . . . 1 . .
H H21A 0.7944 0.5176 0.4101 0.118 Uiso calc U . R 1 . .
H H21B 0.7493 0.4997 0.423 0.118 Uiso calc U . R 1 . .
H H21C 0.7769 0.514 0.51 0.118 Uiso calc U . R 1 . .
C C22 0.91322(11) 0.78170(11) 0.4618(3) 0.0345(8) Uani d . . . 1 . .
C C23 0.97101(13) 0.79615(14) 0.3851(4) 0.0613(14) Uani d . . . 1 . .
H H23A 0.9746 0.8028 0.3195 0.074 Uiso calc U . R 1 . .
H H23B 0.9883 0.7865 0.4031 0.074 Uiso calc U . R 1 . .
C C24 0.97773(12) 0.83009(13) 0.4431(3) 0.0492(11) Uani d . . . 1 . .
H H24A 0.9965 0.835 0.4921 0.059 Uiso calc U . R 1 . .
H H24B 0.9869 0.8535 0.4055 0.059 Uiso calc U . R 1 . .
C C25 0.91554(12) 0.73077(12) 0.3669(3) 0.0396(9) Uani d . . . 1 . .
C C26 0.89721(12) 0.72369(14) 0.2831(3) 0.0470(11) Uani d . . . 1 . .
C C27 0.88244(13) 0.68684(15) 0.2460(3) 0.0549(12) Uani d . . . 1 . .
H H27 0.8697 0.6812 0.1888 0.066 Uiso calc U . R 1 . .
C C28 0.88593(14) 0.65819(15) 0.2910(4) 0.0554(12) Uani d . . . 1 . .
C C29 0.90581(14) 0.66775(14) 0.3703(3) 0.0518(12) Uani d . . . 1 . .
H H29 0.909 0.6487 0.4005 0.062 Uiso calc U . R 1 . .
C C30 0.92175(12) 0.70369(13) 0.4099(3) 0.0447(10) Uani d . . . 1 . .
C C31 0.94534(16) 0.71267(17) 0.4960(3) 0.0621(14) Uani d . . . 1 . .
H H31A 0.9347 0.6899 0.5349 0.093 Uiso calc U . R 1 . .
H H31B 0.9447 0.7335 0.5289 0.093 Uiso calc U . R 1 . .
H H31C 0.9718 0.7204 0.4801 0.093 Uiso calc U . R 1 . .
C C32 0.86590(18) 0.61783(17) 0.2534(5) 0.083(2) Uani d . . . 1 . .
H H32A 0.8389 0.6047 0.2715 0.124 Uiso calc U . R 1 . .
H H32B 0.8781 0.6039 0.2777 0.124 Uiso calc U . R 1 . .
H H32C 0.8678 0.6187 0.1867 0.124 Uiso calc U . R 1 . .
C C33 0.89247(18) 0.75352(19) 0.2351(4) 0.0702(15) Uani d . . . 1 . .
H H33A 0.8823 0.7445 0.1738 0.105 Uiso calc U . R 1 . .
H H33B 0.9173 0.7771 0.2306 0.105 Uiso calc U . R 1 . .
H H33C 0.8747 0.7587 0.2695 0.105 Uiso calc U . R 1 . .
C C34 0.93793(10) 0.84418(11) 0.5438(3) 0.0392(9) Uani d . . . 1 . .
C C35 0.93226(12) 0.87322(13) 0.5112(4) 0.0493(11) Uani d . . . 1 . .
C C36 0.93566(14) 0.90142(15) 0.5709(5) 0.0641(15) Uani d . . . 1 . .
H H36 0.9314 0.9212 0.5493 0.077 Uiso calc U . R 1 . .
C C37 0.94540(15) 0.90113(18) 0.6635(5) 0.0776(19) Uani d . . . 1 . .
C C38 0.95052(14) 0.87162(17) 0.6929(4) 0.0642(15) Uani d . . . 1 . .
H H38 0.9566 0.8709 0.7552 0.077 Uiso calc U . R 1 . .
C C39 0.94712(12) 0.84313(14) 0.6353(3) 0.0499(11) Uani d . . . 1 . .
C C40 0.95335(14) 0.81159(15) 0.6706(4) 0.0596(13) Uani d . . . 1 . .
H H40A 0.9748 0.8121 0.6381 0.089 Uiso calc U . R 1 . .
H H40B 0.9302 0.7868 0.6607 0.089 Uiso calc U . R 1 . .
H H40C 0.9591 0.8153 0.736 0.089 Uiso calc U . R 1 . .
C C41 0.9508(2) 0.9328(2) 0.7274(6) 0.124(3) Uani d . . . 1 . .
H H41A 0.9519 0.9539 0.6921 0.187 Uiso calc U . R 1 . .
H H41B 0.9748 0.9419 0.7614 0.187 Uiso calc U . R 1 . .
H H41C 0.9293 0.923 0.7703 0.187 Uiso calc U . R 1 . .
C C42 0.92292(15) 0.87467(15) 0.4120(4) 0.0604(13) Uani d . . . 1 . .
H H42A 0.9457 0.8819 0.3747 0.091 Uiso calc U . R 1 . .
H H42B 0.9147 0.8936 0.4041 0.091 Uiso calc U . R 1 . .
H H42C 0.9023 0.8494 0.3929 0.091 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Ru1 C1 . 1.801(4) ?
Ru1 C2 . 1.996(4) ?
Ru1 C22 . 2.181(4) ?
Ru1 O1 . 2.219(3) ?
Ru1 Cl1 . 2.3786(11) ?
Ru1 Cl2 . 2.3964(11) ?
S1 O2 . 1.422(3) ?
S1 O1 . 1.424(3) ?
S1 N1 . 1.692(3) ?
S1 C15 . 1.742(4) ?
O3 C1 . 1.158(5) ?
O4 C7 . 1.441(10) ?
O4 C8 . 1.444(8) ?
N1 C2 . 1.364(5) ?
N1 C9 . 1.457(5) ?
N2 C22 . 1.366(5) ?
N2 C25 . 1.430(5) ?
N2 C23 . 1.474(5) ?
N3 C22 . 1.340(5) ?
N3 C34 . 1.438(5) ?
N3 C24 . 1.461(5) ?
C2 C3 . 1.413(5) ?
C3 C4 . 1.184(6) ?
C4 C5 . 1.418(6) ?
C5 C6 . 1.304(8) ?
C5 C8 . 1.485(7) ?
C6 C7 . 1.406(9) ?
C6 H6 . 0.95 ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C14 . 1.371(6) ?
C9 C10 . 1.371(6) ?
C10 C11 . 1.383(6) ?
C10 H10 . 0.95 ?
C11 C12 . 1.364(7) ?
C11 H11 . 0.95 ?
C12 C13 . 1.348(8) ?
C12 H12 . 0.95 ?
C13 C14 . 1.396(7) ?
C13 H13 . 0.95 ?
C14 H14 . 0.95 ?
C15 C20 . 1.390(6) ?
C15 C16 . 1.388(6) ?
C16 C17 . 1.376(7) ?
C16 H16 . 0.95 ?
C17 C18 . 1.388(7) ?
C17 H17 . 0.95 ?
C18 C19 . 1.375(7) ?
C18 C21 . 1.515(7) ?
C19 C20 . 1.382(6) ?
C19 H19 . 0.95 ?
C20 H20 . 0.95 ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C23 C24 . 1.516(7) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.388(6) ?
C25 C30 . 1.389(6) ?
C26 C27 . 1.405(7) ?
C26 C33 . 1.486(7) ?
C27 C28 . 1.398(7) ?
C27 H27 . 0.95 ?
C28 C29 . 1.354(7) ?
C28 C32 . 1.514(7) ?
C29 C30 . 1.386(6) ?
C29 H29 . 0.95 ?
C30 C31 . 1.511(6) ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 H32A . 0.98 ?
C32 H32B . 0.98 ?
C32 H32C . 0.98 ?
C33 H33A . 0.98 ?
C33 H33B . 0.98 ?
C33 H33C . 0.98 ?
C34 C39 . 1.398(6) ?
C34 C35 . 1.386(6) ?
C35 C36 . 1.387(7) ?
C35 C42 . 1.510(7) ?
C36 C37 . 1.415(9) ?
C36 H36 . 0.95 ?
C37 C38 . 1.376(9) ?
C37 C41 . 1.509(8) ?
C38 C39 . 1.377(7) ?
C38 H38 . 0.95 ?
C39 C40 . 1.507(7) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 H41A . 0.98 ?
C41 H41B . 0.98 ?
C41 H41C . 0.98 ?
C42 H42A . 0.98 ?
C42 H42B . 0.98 ?
C42 H42C . 0.98 ?

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 Ru1 C2 . . 90.60(16) ?
C1 Ru1 C22 . . 95.87(16) ?
C2 Ru1 C22 . . 172.84(15) ?
C1 Ru1 O1 . . 168.73(14) ?
C2 Ru1 O1 . . 78.15(13) ?
C22 Ru1 O1 . . 95.39(12) ?
C1 Ru1 Cl1 . . 92.17(13) ?
C2 Ru1 Cl1 . . 88.30(11) ?
C22 Ru1 Cl1 . . 88.42(10) ?
O1 Ru1 Cl1 . . 88.22(8) ?
C1 Ru1 Cl2 . . 94.20(13) ?
C2 Ru1 Cl2 . . 90.91(11) ?
C22 Ru1 Cl2 . . 91.64(10) ?
O1 Ru1 Cl2 . . 85.40(8) ?
Cl1 Ru1 Cl2 . . 173.59(4) ?
O2 S1 O1 . . 119.80(19) ?
O2 S1 N1 . . 109.21(18) ?
O1 S1 N1 . . 102.99(16) ?
O2 S1 C15 . . 109.8(2) ?
O1 S1 C15 . . 109.52(18) ?
N1 S1 C15 . . 104.22(18) ?
S1 O1 Ru1 . . 119.27(15) ?
C7 O4 C8 . . 109.7(5) ?
C2 N1 C9 . . 125.4(3) ?
C2 N1 S1 . . 117.7(3) ?
C9 N1 S1 . . 116.8(3) ?
C22 N2 C25 . . 128.8(3) ?
C22 N2 C23 . . 114.1(3) ?
C25 N2 C23 . . 117.1(3) ?
C22 N3 C34 . . 128.9(3) ?
C22 N3 C24 . . 115.0(3) ?
C34 N3 C24 . . 115.3(3) ?
O3 C1 Ru1 . . 173.6(3) ?
N1 C2 C3 . . 115.4(3) ?
N1 C2 Ru1 . . 120.4(3) ?
C3 C2 Ru1 . . 124.2(3) ?
C4 C3 C2 . . 173.8(5) ?
C3 C4 C5 . . 178.1(5) ?
C6 C5 C4 . . 126.2(5) ?
C6 C5 C8 . . 108.1(5) ?
C4 C5 C8 . . 125.6(5) ?
C5 C6 C7 . . 114.8(7) ?
C5 C6 H6 . . 122.6 ?
C7 C6 H6 . . 122.6 ?
C6 C7 O4 . . 103.6(6) ?
C6 C7 H7A . . 111.0 ?
O4 C7 H7A . . 111.0 ?
C6 C7 H7B . . 111.0 ?
O4 C7 H7B . . 111.0 ?
H7A C7 H7B . . 109.0 ?
C5 C8 O4 . . 103.7(6) ?
C5 C8 H8A . . 111.0 ?
O4 C8 H8A . . 111.0 ?
C5 C8 H8B . . 111.0 ?
O4 C8 H8B . . 111.0 ?
H8A C8 H8B . . 109.0 ?
C14 C9 C10 . . 120.4(4) ?
C14 C9 N1 . . 120.2(4) ?
C10 C9 N1 . . 119.2(4) ?
C9 C10 C11 . . 120.5(4) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 119.4(5) ?
C12 C11 H11 . . 120.3 ?
C10 C11 H11 . . 120.3 ?
C11 C12 C13 . . 119.9(5) ?
C11 C12 H12 . . 120.0 ?
C13 C12 H12 . . 120.0 ?
C12 C13 C14 . . 121.9(5) ?
C12 C13 H13 . . 119.0 ?
C14 C13 H13 . . 119.0 ?
C9 C14 C13 . . 117.7(5) ?
C9 C14 H14 . . 121.1 ?
C13 C14 H14 . . 121.1 ?
C20 C15 C16 . . 122.1(4) ?
C20 C15 S1 . . 119.2(3) ?
C16 C15 S1 . . 118.8(4) ?
C17 C16 C15 . . 118.2(5) ?
C17 C16 H16 . . 120.9 ?
C15 C16 H16 . . 120.9 ?
C16 C17 C18 . . 121.2(4) ?
C16 C17 H17 . . 119.4 ?
C18 C17 H17 . . 119.4 ?
C19 C18 C17 . . 119.1(5) ?
C19 C18 C21 . . 120.9(5) ?
C17 C18 C21 . . 120.0(5) ?
C20 C19 C18 . . 121.7(5) ?
C20 C19 H19 . . 119.1 ?
C18 C19 H19 . . 119.1 ?
C15 C20 C19 . . 117.7(4) ?
C15 C20 H20 . . 121.2 ?
C19 C20 H20 . . 121.2 ?
C18 C21 H21A . . 109.5 ?
C18 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C18 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
N3 C22 N2 . . 105.6(3) ?
N3 C22 Ru1 . . 128.3(3) ?
N2 C22 Ru1 . . 126.1(3) ?
N2 C23 C24 . . 102.1(3) ?
N2 C23 H23A . . 111.3 ?
C24 C23 H23A . . 111.3 ?
N2 C23 H23B . . 111.3 ?
C24 C23 H23B . . 111.3 ?
H23A C23 H23B . . 109.2 ?
N3 C24 C23 . . 102.9(3) ?
N3 C24 H24A . . 111.2 ?
C23 C24 H24A . . 111.2 ?
N3 C24 H24B . . 111.2 ?
C23 C24 H24B . . 111.2 ?
H24A C24 H24B . . 109.1 ?
C26 C25 N2 . . 118.3(4) ?
C26 C25 C30 . . 121.8(4) ?
N2 C25 C30 . . 119.7(4) ?
C25 C26 C27 . . 117.4(4) ?
C25 C26 C33 . . 121.5(5) ?
C27 C26 C33 . . 121.1(5) ?
C26 C27 C28 . . 121.9(5) ?
C26 C27 H27 . . 119.1 ?
C28 C27 H27 . . 119.1 ?
C29 C28 C27 . . 117.4(5) ?
C29 C28 C32 . . 122.7(5) ?
C27 C28 C32 . . 119.8(5) ?
C28 C29 C30 . . 123.8(5) ?
C28 C29 H29 . . 118.1 ?
C30 C29 H29 . . 118.1 ?
C29 C30 C25 . . 117.4(4) ?
C29 C30 C31 . . 120.5(4) ?
C25 C30 C31 . . 122.0(4) ?
C30 C31 H31A . . 109.5 ?
C30 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
C30 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C28 C32 H32A . . 109.5 ?
C28 C32 H32B . . 109.5 ?
H32A C32 H32B . . 109.5 ?
C28 C32 H32C . . 109.5 ?
H32A C32 H32C . . 109.5 ?
H32B C32 H32C . . 109.5 ?
C26 C33 H33A . . 109.5 ?
C26 C33 H33B . . 109.5 ?
H33A C33 H33B . . 109.5 ?
C26 C33 H33C . . 109.5 ?
H33A C33 H33C . . 109.5 ?
H33B C33 H33C . . 109.5 ?
C39 C34 C35 . . 121.0(4) ?
C39 C34 N3 . . 118.8(4) ?
C35 C34 N3 . . 119.6(4) ?
C36 C35 C34 . . 119.0(5) ?
C36 C35 C42 . . 120.0(5) ?
C34 C35 C42 . . 121.0(4) ?
C37 C36 C35 . . 120.8(5) ?
C37 C36 H36 . . 119.6 ?
C35 C36 H36 . . 119.6 ?
C36 C37 C38 . . 118.1(5) ?
C36 C37 C41 . . 120.8(7) ?
C38 C37 C41 . . 121.1(7) ?
C39 C38 C37 . . 122.3(5) ?
C39 C38 H38 . . 118.8 ?
C37 C38 H38 . . 118.8 ?
C34 C39 C38 . . 118.7(5) ?
C34 C39 C40 . . 120.9(4) ?
C38 C39 C40 . . 120.4(5) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C37 C41 H41A . . 109.5 ?
C37 C41 H41B . . 109.5 ?
H41A C41 H41B . . 109.5 ?
C37 C41 H41C . . 109.5 ?
H41A C41 H41C . . 109.5 ?
H41B C41 H41C . . 109.5 ?
C35 C42 H42A . . 109.5 ?
C35 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C35 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?


