#------------------------------------------------------------------------------
#$Date: 2016-03-26 15:32:43 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180304 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/18/7151871.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7151871
loop_
_publ_author_name
'Soni, Rina'
'Cheung, Fung Kei'
'Clarkson, Guy C.'
'Martins, Jose E. D.'
'Graham, Mark A.'
'Wills, Martin'
_publ_section_title
;
 The importance of the N-H bond in Ru/TsDPEN complexes for asymmetric
 transfer hydrogenation of ketones and imines.
;
_journal_issue                   9
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              3290
_journal_page_last               3294
_journal_paper_doi               10.1039/c1ob05208j
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration rmad
_chemical_formula_sum            'C31 H37 Cl N2 O3 Ru S'
_chemical_formula_weight         654.21
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.6376(19)
_cell_angle_beta                 103.5283(17)
_cell_angle_gamma                107.614(2)
_cell_formula_units_Z            2
_cell_length_a                   10.3603(2)
_cell_length_b                   11.0519(3)
_cell_length_c                   14.0747(3)
_cell_measurement_reflns_used    22067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.20
_cell_volume                     1487.55(6)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.2833
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26930
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.34
_diffrn_reflns_theta_min         3.21
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSPACK(CrysAlis, Oxford Diffraction)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 6538 Friedel pairs'
_refine_ls_abs_structure_Flack   0.009(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         13849
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0553
_reflns_number_gt                13324
_reflns_number_total             13849
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ob05208j.txt
_cod_data_source_block           rs4
_cod_original_cell_volume        1487.56(6)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7151871
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.052360(13) 0.187633(12) 0.256855(10) 0.01401(4) Uani 1 1 d . . .
Cl1 Cl 0.04297(5) 0.16975(5) 0.42658(4) 0.01727(10) Uani 1 1 d . . .
Ru2 Ru 0.660853(13) 0.450284(12) 0.895958(10) 0.01350(4) Uani 1 1 d . . .
Cl2 Cl 0.57796(5) 0.38881(5) 0.72084(4) 0.01763(10) Uani 1 1 d . . .
C101 C -0.3017(3) -0.4255(3) 0.50651(17) 0.0302(6) Uani 1 1 d . . .
H10A H -0.3174 -0.5169 0.4943 0.045 Uiso 1 1 calc R . .
H10B H -0.3912 -0.4109 0.5038 0.045 Uiso 1 1 calc R . .
H10C H -0.2386 -0.3946 0.5715 0.045 Uiso 1 1 calc R . .
C102 C -0.2372(2) -0.3549(2) 0.42962(16) 0.0216(5) Uani 1 1 d . . .
C103 C -0.1725(2) -0.4101(2) 0.37319(16) 0.0230(5) Uani 1 1 d . . .
H10D H -0.1716 -0.4950 0.3818 0.028 Uiso 1 1 calc R . .
C104 C -0.1085(2) -0.3424(2) 0.30377(16) 0.0203(4) Uani 1 1 d . . .
H10E H -0.0650 -0.3810 0.2654 0.024 Uiso 1 1 calc R . .
C105 C -0.1099(2) -0.2192(2) 0.29224(15) 0.0168(4) Uani 1 1 d . . .
C106 C -0.1747(2) -0.1626(2) 0.34761(16) 0.0218(5) Uani 1 1 d . . .
H10F H -0.1751 -0.0776 0.3391 0.026 Uiso 1 1 calc R . .
C107 C -0.2383(2) -0.2302(2) 0.41478(16) 0.0224(5) Uani 1 1 d . . .
H10G H -0.2835 -0.1916 0.4517 0.027 Uiso 1 1 calc R . .
S108 S -0.03409(6) -0.12774(5) 0.20407(4) 0.01726(12) Uani 1 1 d . . .
O18A O 0.03288(17) -0.20619(15) 0.16260(11) 0.0224(3) Uani 1 1 d . . .
O18B O -0.14906(17) -0.10075(16) 0.13788(11) 0.0233(3) Uani 1 1 d . . .
N109 N 0.0761(2) 0.00204(18) 0.25857(13) 0.0160(4) Uani 1 1 d . . .
C110 C 0.2170(2) -0.0071(2) 0.30754(15) 0.0149(4) Uani 1 1 d . . .
H11A H 0.2641 -0.0194 0.2554 0.018 Uiso 1 1 calc R . .
C111 C 0.2159(2) -0.1142(2) 0.37415(17) 0.0170(5) Uani 1 1 d . . .
C112 C 0.2664(3) -0.2128(2) 0.3516(2) 0.0263(6) Uani 1 1 d . . .
H11B H 0.2994 -0.2131 0.2940 0.032 Uiso 1 1 calc R . .
C113 C 0.2683(3) -0.3104(3) 0.4135(2) 0.0367(7) Uani 1 1 d . . .
H11D H 0.3023 -0.3771 0.3982 0.044 Uiso 1 1 calc R . .
C114 C 0.2205(3) -0.3096(3) 0.4970(2) 0.0381(8) Uani 1 1 d . . .
H11E H 0.2223 -0.3759 0.5392 0.046 Uiso 1 1 calc R . .
C115 C 0.1705(3) -0.2146(3) 0.51966(19) 0.0311(6) Uani 1 1 d . . .
H11F H 0.1372 -0.2156 0.5771 0.037 Uiso 1 1 calc R . .
C116 C 0.1684(2) -0.1172(2) 0.45924(16) 0.0214(5) Uani 1 1 d . . .
H11G H 0.1341 -0.0514 0.4759 0.026 Uiso 1 1 calc R . .
C117 C 0.3016(2) 0.12001(19) 0.36674(14) 0.0135(4) Uani 1 1 d . . .
H11H H 0.2600 0.1235 0.4237 0.016 Uiso 1 1 calc R . .
C118 C 0.4542(2) 0.1323(2) 0.41027(16) 0.0136(4) Uani 1 1 d . . .
C119 C 0.5334(3) 0.0817(2) 0.36278(18) 0.0197(5) Uani 1 1 d . . .
H11I H 0.4916 0.0370 0.2996 0.024 Uiso 1 1 calc R . .
C120 C 0.6727(3) 0.0965(2) 0.40715(19) 0.0229(5) Uani 1 1 d . . .
H12A H 0.7251 0.0614 0.3742 0.027 Uiso 1 1 calc R . .
C121 C 0.7357(3) 0.1618(2) 0.49921(18) 0.0216(5) Uani 1 1 d . . .
H12B H 0.8315 0.1733 0.5286 0.026 Uiso 1 1 calc R . .
C122 C 0.6581(2) 0.2100(2) 0.54783(17) 0.0196(5) Uani 1 1 d . . .
H12C H 0.7001 0.2539 0.6112 0.024 Uiso 1 1 calc R . .
C123 C 0.5184(2) 0.1941(2) 0.50386(16) 0.0155(4) Uani 1 1 d . . .
H12D H 0.4654 0.2262 0.5385 0.019 Uiso 1 1 calc R . .
N124 N 0.27948(19) 0.22806(17) 0.30721(13) 0.0149(3) Uani 1 1 d . . .
C125 C 0.3444(2) 0.3507(2) 0.36939(16) 0.0198(4) Uani 1 1 d . . .
H12E H 0.3049 0.3462 0.4265 0.030 Uiso 1 1 calc R . .
H12F H 0.3257 0.4199 0.3313 0.030 Uiso 1 1 calc R . .
H12G H 0.4457 0.3670 0.3914 0.030 Uiso 1 1 calc R . .
C126 C 0.3438(3) 0.2383(2) 0.22233(17) 0.0209(5) Uani 1 1 d . . .
H12H H 0.3348 0.3138 0.1890 0.031 Uiso 1 1 calc R . .
H12I H 0.2961 0.1619 0.1764 0.031 Uiso 1 1 calc R . .
H12J H 0.4430 0.2460 0.2457 0.031 Uiso 1 1 calc R . .
C127 C -0.1631(3) 0.1537(3) 0.16866(19) 0.0244(6) Uani 1 1 d . . .
H12K H -0.2369 0.0713 0.1701 0.029 Uiso 1 1 calc R . .
C128 C -0.1302(3) 0.2527(3) 0.2415(2) 0.0274(6) Uani 1 1 d . . .
H12L H -0.1810 0.2388 0.2947 0.033 Uiso 1 1 calc R . .
C129 C -0.0096(3) 0.3601(3) 0.2533(2) 0.0240(6) Uani 1 1 d . . .
H12M H 0.0220 0.4213 0.3132 0.029 Uiso 1 1 calc R . .
C130 C 0.0773(3) 0.3676(3) 0.1896(2) 0.0276(6) Uani 1 1 d . . .
H13A H 0.1715 0.4339 0.2055 0.033 Uiso 1 1 calc R . .
C131 C 0.0459(3) 0.2688(3) 0.11442(18) 0.0256(6) Uani 1 1 d . . .
H13B H 0.1183 0.2668 0.0788 0.031 Uiso 1 1 calc R . .
C132 C -0.0717(3) 0.1615(3) 0.10492(18) 0.0282(6) Uani 1 1 d . . .
H13C H -0.0827 0.0844 0.0621 0.034 Uiso 1 1 calc R . .
C201 C -0.0727(2) -0.0431(2) 0.63806(17) 0.0251(5) Uani 1 1 d . . .
H20A H -0.0598 -0.0218 0.5728 0.038 Uiso 1 1 calc R . .
H20B H -0.1685 -0.0503 0.6402 0.038 Uiso 1 1 calc R . .
H20C H -0.0556 -0.1245 0.6518 0.038 Uiso 1 1 calc R . .
C202 C 0.0284(2) 0.0598(2) 0.71374(15) 0.0193(4) Uani 1 1 d . . .
C203 C -0.0167(2) 0.1268(2) 0.77673(16) 0.0223(5) Uani 1 1 d . . .
H20D H -0.1139 0.1068 0.7722 0.027 Uiso 1 1 calc R . .
C204 C 0.0783(2) 0.2224(2) 0.84627(16) 0.0195(4) Uani 1 1 d . . .
H20E H 0.0459 0.2678 0.8883 0.023 Uiso 1 1 calc R . .
C205 C 0.2195(2) 0.25079(19) 0.85367(14) 0.0144(4) Uani 1 1 d . . .
C206 C 0.2672(2) 0.1853(2) 0.79117(15) 0.0175(4) Uani 1 1 d . . .
H20F H 0.3644 0.2055 0.7958 0.021 Uiso 1 1 calc R . .
C207 C 0.1717(2) 0.0909(2) 0.72266(16) 0.0187(4) Uani 1 1 d . . .
H20G H 0.2045 0.0460 0.6805 0.022 Uiso 1 1 calc R . .
S208 S 0.34453(6) 0.36901(5) 0.94441(4) 0.01524(11) Uani 1 1 d . . .
O28A O 0.40975(16) 0.29904(15) 1.01578(10) 0.0203(3) Uani 1 1 d . . .
O28B O 0.26410(16) 0.43964(15) 0.97983(11) 0.0201(3) Uani 1 1 d . . .
N209 N 0.45682(18) 0.45841(17) 0.89460(12) 0.0139(3) Uani 1 1 d . . .
C210 C 0.4169(2) 0.56917(19) 0.85168(14) 0.0132(4) Uani 1 1 d . . .
H21A H 0.4169 0.6276 0.9064 0.016 Uiso 1 1 calc R . .
C211 C 0.2747(2) 0.5342(2) 0.77817(16) 0.0148(4) Uani 1 1 d . . .
C212 C 0.2418(2) 0.4481(2) 0.69639(15) 0.0158(4) Uani 1 1 d . . .
H21B H 0.3096 0.4113 0.6856 0.019 Uiso 1 1 calc R . .
C213 C 0.1118(3) 0.4153(2) 0.63063(16) 0.0207(5) Uani 1 1 d . . .
H21C H 0.0905 0.3556 0.5757 0.025 Uiso 1 1 calc R . .
C214 C 0.0125(3) 0.4697(3) 0.64488(19) 0.0248(6) Uani 1 1 d . . .
H21D H -0.0768 0.4473 0.5999 0.030 Uiso 1 1 calc R . .
C215 C 0.0448(3) 0.5570(3) 0.72545(19) 0.0250(6) Uani 1 1 d . . .
H21E H -0.0220 0.5959 0.7348 0.030 Uiso 1 1 calc R . .
C216 C 0.1742(3) 0.5876(2) 0.79230(17) 0.0199(5) Uani 1 1 d . . .
H21F H 0.1944 0.6455 0.8482 0.024 Uiso 1 1 calc R . .
C217 C 0.5282(2) 0.64079(19) 0.79996(14) 0.0131(4) Uani 1 1 d . . .
H21H H 0.5112 0.5879 0.7375 0.016 Uiso 1 1 calc R . .
C218 C 0.5162(2) 0.7689(2) 0.77111(16) 0.0138(4) Uani 1 1 d . . .
C219 C 0.4882(2) 0.8532(2) 0.83269(16) 0.0179(5) Uani 1 1 d . . .
H21I H 0.4769 0.8307 0.8959 0.021 Uiso 1 1 calc R . .
C220 C 0.4767(3) 0.9690(2) 0.80208(18) 0.0217(5) Uani 1 1 d . . .
H22A H 0.4574 1.0250 0.8445 0.026 Uiso 1 1 calc R . .
C221 C 0.4931(2) 1.0043(2) 0.71022(17) 0.0221(5) Uani 1 1 d . . .
H22C H 0.4867 1.0845 0.6902 0.027 Uiso 1 1 calc R . .
C222 C 0.5189(3) 0.9209(2) 0.64800(18) 0.0213(5) Uani 1 1 d . . .
H22D H 0.5295 0.9436 0.5847 0.026 Uiso 1 1 calc R . .
C223 C 0.5291(2) 0.8048(2) 0.67839(16) 0.0164(4) Uani 1 1 d . . .
H22E H 0.5454 0.7480 0.6348 0.020 Uiso 1 1 calc R . .
N224 N 0.67269(19) 0.64539(17) 0.86079(12) 0.0135(4) Uani 1 1 d . . .
C225 C 0.7169(2) 0.7319(2) 0.95232(16) 0.0179(5) Uani 1 1 d . . .
H22F H 0.6545 0.6978 0.9950 0.027 Uiso 1 1 calc R . .
H22G H 0.7123 0.8167 0.9358 0.027 Uiso 1 1 calc R . .
H22H H 0.8130 0.7383 0.9864 0.027 Uiso 1 1 calc R . .
C226 C 0.7764(2) 0.6964(2) 0.80241(16) 0.0187(4) Uani 1 1 d . . .
H22I H 0.7517 0.6406 0.7420 0.028 Uiso 1 1 calc R . .
H22J H 0.8697 0.7000 0.8409 0.028 Uiso 1 1 calc R . .
H22K H 0.7763 0.7822 0.7858 0.028 Uiso 1 1 calc R . .
C227 C 0.7081(3) 0.3939(2) 1.04619(18) 0.0223(5) Uani 1 1 d . . .
H22B H 0.6484 0.4020 1.0909 0.027 Uiso 1 1 calc R . .
C228 C 0.8189(3) 0.4999(3) 1.03764(18) 0.0269(6) Uani 1 1 d . . .
H22L H 0.8363 0.5825 1.0760 0.032 Uiso 1 1 calc R . .
C229 C 0.8867(3) 0.4987(3) 0.9606(2) 0.0271(6) Uani 1 1 d . . .
H22M H 0.9512 0.5801 0.9464 0.033 Uiso 1 1 calc R . .
C230 C 0.8437(3) 0.3908(3) 0.8939(2) 0.0228(5) Uani 1 1 d . . .
H23A H 0.8786 0.3957 0.8331 0.027 Uiso 1 1 calc R . .
C231 C 0.7323(3) 0.2828(2) 0.9039(2) 0.0227(6) Uani 1 1 d . . .
H23B H 0.6895 0.2134 0.8491 0.027 Uiso 1 1 calc R . .
C232 C 0.6646(3) 0.2830(2) 0.97937(17) 0.0202(5) Uani 1 1 d . . .
H23C H 0.5752 0.2142 0.9777 0.024 Uiso 1 1 calc R . .
O300 O 0.0997(2) 0.7797(2) 0.97982(14) 0.0420(5) Uani 1 1 d . . .
H300 H 0.097(4) 0.780(4) 1.043(3) 0.063 Uiso 1 1 d . . .
C301 C 0.1499(4) 0.9088(3) 0.9569(3) 0.0552(9) Uani 1 1 d . . .
H30D H 0.0875 0.9555 0.9708 0.066 Uiso 1 1 calc R . .
H30E H 0.1458 0.9094 0.8859 0.066 Uiso 1 1 calc R . .
C302 C 0.2937(3) 0.9754(3) 1.0128(2) 0.0416(7) Uani 1 1 d . . .
H30A H 0.3210 1.0641 0.9965 0.062 Uiso 1 1 calc R . .
H30B H 0.3571 0.9332 0.9959 0.062 Uiso 1 1 calc R . .
H30C H 0.2991 0.9735 1.0832 0.062 Uiso 1 1 calc R . .
O400 O 0.3617(2) 0.55739(18) 0.17113(13) 0.0351(4) Uani 1 1 d . . .
H400 H 0.319(4) 0.529(3) 0.113(3) 0.053 Uiso 1 1 d . . .
C401 C 0.4998(3) 0.6387(3) 0.1776(2) 0.0416(7) Uani 1 1 d . . .
H40D H 0.5448 0.5980 0.1377 0.050 Uiso 1 1 calc R . .
H40E H 0.5550 0.6503 0.2466 0.050 Uiso 1 1 calc R . .
C402 C 0.5007(3) 0.7669(3) 0.1423(2) 0.0376(6) Uani 1 1 d . . .
H40A H 0.5976 0.8217 0.1512 0.056 Uiso 1 1 calc R . .
H40B H 0.4533 0.8062 0.1801 0.056 Uiso 1 1 calc R . .
H40C H 0.4520 0.7563 0.0726 0.056 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N109 Ru1 C130 148.89(9) . . ?
N109 Ru1 C129 170.18(9) . . ?
C130 Ru1 C129 37.36(11) . . ?
N109 Ru1 C128 132.47(9) . . ?
C130 Ru1 C128 67.37(11) . . ?
C129 Ru1 C128 37.72(11) . . ?
N109 Ru1 C132 95.78(9) . . ?
C130 Ru1 C132 67.81(11) . . ?
C129 Ru1 C132 80.66(11) . . ?
C128 Ru1 C132 67.80(11) . . ?
N109 Ru1 N124 76.84(7) . . ?
C130 Ru1 N124 91.88(9) . . ?
C129 Ru1 N124 112.64(9) . . ?
C128 Ru1 N124 148.99(9) . . ?
C132 Ru1 N124 126.98(9) . . ?
N109 Ru1 C131 114.40(9) . . ?
C130 Ru1 C131 37.81(11) . . ?
C129 Ru1 C131 67.94(11) . . ?
C128 Ru1 C131 79.69(10) . . ?
C132 Ru1 C131 37.16(10) . . ?
N124 Ru1 C131 98.21(8) . . ?
N109 Ru1 C127 103.64(8) . . ?
C130 Ru1 C127 80.08(10) . . ?
C129 Ru1 C127 67.94(10) . . ?
C128 Ru1 C127 37.13(10) . . ?
C132 Ru1 C127 38.14(10) . . ?
N124 Ru1 C127 165.00(8) . . ?
C131 Ru1 C127 67.72(10) . . ?
N109 Ru1 Cl1 86.55(5) . . ?
C130 Ru1 Cl1 122.33(8) . . ?
C129 Ru1 Cl1 91.17(7) . . ?
C128 Ru1 Cl1 84.95(7) . . ?
C132 Ru1 Cl1 145.01(8) . . ?
N124 Ru1 Cl1 87.62(5) . . ?
C131 Ru1 Cl1 159.00(8) . . ?
C127 Ru1 Cl1 107.38(7) . . ?
N209 Ru2 C231 128.01(9) . . ?
N209 Ru2 N224 76.72(7) . . ?
C231 Ru2 N224 153.82(9) . . ?
N209 Ru2 C230 165.73(8) . . ?
C231 Ru2 C230 37.90(10) . . ?
N224 Ru2 C230 116.82(9) . . ?
N209 Ru2 C229 152.78(9) . . ?
C231 Ru2 C229 67.55(10) . . ?
N224 Ru2 C229 93.94(9) . . ?
C230 Ru2 C229 37.22(10) . . ?
N209 Ru2 C227 96.07(8) . . ?
C231 Ru2 C227 67.61(10) . . ?
N224 Ru2 C227 123.87(8) . . ?
C230 Ru2 C227 80.29(10) . . ?
C229 Ru2 C227 67.71(10) . . ?
N209 Ru2 C228 117.15(9) . . ?
C231 Ru2 C228 79.66(10) . . ?
N224 Ru2 C228 97.18(8) . . ?
C230 Ru2 C228 67.66(10) . . ?
C229 Ru2 C228 37.77(11) . . ?
C227 Ru2 C228 37.07(10) . . ?
N209 Ru2 C232 100.69(8) . . ?
C231 Ru2 C232 37.26(10) . . ?
N224 Ru2 C232 161.58(7) . . ?
C230 Ru2 C232 67.99(10) . . ?
C229 Ru2 C232 80.08(10) . . ?
C227 Ru2 C232 37.78(9) . . ?
C228 Ru2 C232 67.45(9) . . ?
N209 Ru2 Cl2 88.12(5) . . ?
C231 Ru2 Cl2 85.50(7) . . ?
N224 Ru2 Cl2 87.18(5) . . ?
C230 Ru2 Cl2 88.09(7) . . ?
C229 Ru2 Cl2 117.27(8) . . ?
C227 Ru2 Cl2 148.84(7) . . ?
C228 Ru2 Cl2 154.71(8) . . ?
C232 Ru2 Cl2 111.09(6) . . ?
C102 C101 H10A 109.5 . . ?
C102 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C102 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C103 C102 C107 118.2(2) . . ?
C103 C102 C101 121.3(2) . . ?
C107 C102 C101 120.4(2) . . ?
C102 C103 C104 121.1(2) . . ?
C102 C103 H10D 119.4 . . ?
C104 C103 H10D 119.4 . . ?
C105 C104 C103 119.0(2) . . ?
C105 C104 H10E 120.5 . . ?
C103 C104 H10E 120.5 . . ?
C104 C105 C106 120.8(2) . . ?
C104 C105 S108 121.76(17) . . ?
C106 C105 S108 117.45(17) . . ?
C107 C106 C105 119.8(2) . . ?
C107 C106 H10F 120.1 . . ?
C105 C106 H10F 120.1 . . ?
C106 C107 C102 121.1(2) . . ?
C106 C107 H10G 119.5 . . ?
C102 C107 H10G 119.5 . . ?
O18B S108 O18A 116.48(10) . . ?
O18B S108 N109 109.32(10) . . ?
O18A S108 N109 111.66(10) . . ?
O18B S108 C105 104.76(10) . . ?
O18A S108 C105 105.43(10) . . ?
N109 S108 C105 108.65(10) . . ?
C110 N109 S108 114.78(14) . . ?
C110 N109 Ru1 117.24(13) . . ?
S108 N109 Ru1 127.64(11) . . ?
N109 C110 C111 115.13(18) . . ?
N109 C110 C117 107.46(16) . . ?
C111 C110 C117 109.34(17) . . ?
N109 C110 H11A 108.2 . . ?
C111 C110 H11A 108.2 . . ?
C117 C110 H11A 108.2 . . ?
C116 C111 C112 118.2(2) . . ?
C116 C111 C110 121.9(2) . . ?
C112 C111 C110 119.8(2) . . ?
C113 C112 C111 120.2(3) . . ?
C113 C112 H11B 119.9 . . ?
C111 C112 H11B 119.9 . . ?
C114 C113 C112 119.7(2) . . ?
C114 C113 H11D 120.2 . . ?
C112 C113 H11D 120.2 . . ?
C115 C114 C113 120.8(3) . . ?
C115 C114 H11E 119.6 . . ?
C113 C114 H11E 119.6 . . ?
C114 C115 C116 120.2(3) . . ?
C114 C115 H11F 119.9 . . ?
C116 C115 H11F 119.9 . . ?
C115 C116 C111 120.9(2) . . ?
C115 C116 H11G 119.5 . . ?
C111 C116 H11G 119.5 . . ?
N124 C117 C118 114.20(17) . . ?
N124 C117 C110 109.74(16) . . ?
C118 C117 C110 113.82(17) . . ?
N124 C117 H11H 106.1 . . ?
C118 C117 H11H 106.1 . . ?
C110 C117 H11H 106.1 . . ?
C123 C118 C119 117.8(2) . . ?
C123 C118 C117 118.43(18) . . ?
C119 C118 C117 123.7(2) . . ?
C120 C119 C118 120.6(2) . . ?
C120 C119 H11I 119.7 . . ?
C118 C119 H11I 119.7 . . ?
C121 C120 C119 120.6(2) . . ?
C121 C120 H12A 119.7 . . ?
C119 C120 H12A 119.7 . . ?
C122 C121 C120 119.5(2) . . ?
C122 C121 H12B 120.3 . . ?
C120 C121 H12B 120.3 . . ?
C121 C122 C123 119.9(2) . . ?
C121 C122 H12C 120.0 . . ?
C123 C122 H12C 120.0 . . ?
C122 C123 C118 121.5(2) . . ?
C122 C123 H12D 119.2 . . ?
C118 C123 H12D 119.2 . . ?
C125 N124 C126 107.70(17) . . ?
C125 N124 C117 109.88(16) . . ?
C126 N124 C117 111.78(17) . . ?
C125 N124 Ru1 110.59(13) . . ?
C126 N124 Ru1 110.70(14) . . ?
C117 N124 Ru1 106.23(12) . . ?
N124 C125 H12E 109.5 . . ?
N124 C125 H12F 109.5 . . ?
H12E C125 H12F 109.5 . . ?
N124 C125 H12G 109.5 . . ?
H12E C125 H12G 109.5 . . ?
H12F C125 H12G 109.5 . . ?
N124 C126 H12H 109.5 . . ?
N124 C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
N124 C126 H12J 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C128 C127 C132 119.0(3) . . ?
C128 C127 Ru1 70.79(15) . . ?
C132 C127 Ru1 70.38(14) . . ?
C128 C127 H12K 119.9 . . ?
C132 C127 H12K 119.9 . . ?
Ru1 C127 H12K 119.9 . . ?
C127 C128 C129 121.5(3) . . ?
C127 C128 Ru1 72.07(15) . . ?
C129 C128 Ru1 71.11(15) . . ?
C127 C128 H12L 118.6 . . ?
C129 C128 H12L 118.6 . . ?
Ru1 C128 H12L 118.6 . . ?
C130 C129 C128 119.0(3) . . ?
C130 C129 Ru1 71.21(15) . . ?
C128 C129 Ru1 71.16(15) . . ?
C130 C129 H12M 120.1 . . ?
C128 C129 H12M 120.1 . . ?
Ru1 C129 H12M 120.1 . . ?
C129 C130 C131 120.8(3) . . ?
C129 C130 Ru1 71.43(15) . . ?
C131 C130 Ru1 71.79(15) . . ?
C129 C130 H13A 119.1 . . ?
C131 C130 H13A 119.1 . . ?
Ru1 C130 H13A 119.1 . . ?
C132 C131 C130 119.8(2) . . ?
C132 C131 Ru1 70.92(14) . . ?
C130 C131 Ru1 70.40(14) . . ?
C132 C131 H13B 119.4 . . ?
C130 C131 H13B 119.4 . . ?
Ru1 C131 H13B 119.4 . . ?
C131 C132 C127 120.0(2) . . ?
C131 C132 Ru1 71.92(14) . . ?
C127 C132 Ru1 71.49(14) . . ?
C131 C132 H13C 119.6 . . ?
C127 C132 H13C 119.6 . . ?
Ru1 C132 H13C 119.6 . . ?
C202 C201 H20A 109.5 . . ?
C202 C201 H20B 109.5 . . ?
H20A C201 H20B 109.5 . . ?
C202 C201 H20C 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C207 C202 C203 118.0(2) . . ?
C207 C202 C201 120.2(2) . . ?
C203 C202 C201 121.8(2) . . ?
C204 C203 C202 121.1(2) . . ?
C204 C203 H20D 119.4 . . ?
C202 C203 H20D 119.4 . . ?
C205 C204 C203 119.6(2) . . ?
C205 C204 H20E 120.2 . . ?
C203 C204 H20E 120.2 . . ?
C204 C205 C206 120.3(2) . . ?
C204 C205 S208 120.88(16) . . ?
C206 C205 S208 118.81(16) . . ?
C207 C206 C205 119.4(2) . . ?
C207 C206 H20F 120.3 . . ?
C205 C206 H20F 120.3 . . ?
C206 C207 C202 121.6(2) . . ?
C206 C207 H20G 119.2 . . ?
C202 C207 H20G 119.2 . . ?
O28A S208 O28B 115.55(9) . . ?
O28A S208 N209 110.22(10) . . ?
O28B S208 N209 111.37(10) . . ?
O28A S208 C205 105.19(10) . . ?
O28B S208 C205 105.15(10) . . ?
N209 S208 C205 108.87(10) . . ?
C210 N209 S208 113.75(13) . . ?
C210 N209 Ru2 117.74(12) . . ?
S208 N209 Ru2 128.13(10) . . ?
N209 C210 C211 114.94(17) . . ?
N209 C210 C217 108.11(16) . . ?
C211 C210 C217 108.24(16) . . ?
N209 C210 H21A 108.5 . . ?
C211 C210 H21A 108.5 . . ?
C217 C210 H21A 108.5 . . ?
C216 C211 C212 118.6(2) . . ?
C216 C211 C210 120.15(19) . . ?
C212 C211 C210 121.21(19) . . ?
C213 C212 C211 121.0(2) . . ?
C213 C212 H21B 119.5 . . ?
C211 C212 H21B 119.5 . . ?
C212 C213 C214 120.1(2) . . ?
C212 C213 H21C 120.0 . . ?
C214 C213 H21C 120.0 . . ?
C213 C214 C215 119.5(2) . . ?
C213 C214 H21D 120.2 . . ?
C215 C214 H21D 120.2 . . ?
C216 C215 C214 120.3(2) . . ?
C216 C215 H21E 119.9 . . ?
C214 C215 H21E 119.9 . . ?
C215 C216 C211 120.6(2) . . ?
C215 C216 H21F 119.7 . . ?
C211 C216 H21F 119.7 . . ?
C218 C217 N224 114.28(17) . . ?
C218 C217 C210 113.24(17) . . ?
N224 C217 C210 109.61(16) . . ?
C218 C217 H21H 106.4 . . ?
N224 C217 H21H 106.4 . . ?
C210 C217 H21H 106.4 . . ?
C223 C218 C219 117.7(2) . . ?
C223 C218 C217 119.30(19) . . ?
C219 C218 C217 122.9(2) . . ?
C220 C219 C218 120.5(2) . . ?
C220 C219 H21I 119.7 . . ?
C218 C219 H21I 119.7 . . ?
C219 C220 C221 120.9(2) . . ?
C219 C220 H22A 119.6 . . ?
C221 C220 H22A 119.6 . . ?
C220 C221 C222 119.2(2) . . ?
C220 C221 H22C 120.4 . . ?
C222 C221 H22C 120.4 . . ?
C223 C222 C221 119.9(2) . . ?
C223 C222 H22D 120.1 . . ?
C221 C222 H22D 120.1 . . ?
C222 C223 C218 121.8(2) . . ?
C222 C223 H22E 119.1 . . ?
C218 C223 H22E 119.1 . . ?
C226 N224 C225 107.15(17) . . ?
C226 N224 C217 108.77(16) . . ?
C225 N224 C217 111.81(16) . . ?
C226 N224 Ru2 111.69(13) . . ?
C225 N224 Ru2 110.41(13) . . ?
C217 N224 Ru2 107.05(12) . . ?
N224 C225 H22F 109.5 . . ?
N224 C225 H22G 109.5 . . ?
H22F C225 H22G 109.5 . . ?
N224 C225 H22H 109.5 . . ?
H22F C225 H22H 109.5 . . ?
H22G C225 H22H 109.5 . . ?
N224 C226 H22I 109.5 . . ?
N224 C226 H22J 109.5 . . ?
H22I C226 H22J 109.5 . . ?
N224 C226 H22K 109.5 . . ?
H22I C226 H22K 109.5 . . ?
H22J C226 H22K 109.5 . . ?
C228 C227 C232 120.2(2) . . ?
C228 C227 Ru2 71.77(14) . . ?
C232 C227 Ru2 71.46(14) . . ?
C228 C227 H22B 119.4 . . ?
C232 C227 H22B 119.4 . . ?
Ru2 C227 H22B 119.4 . . ?
C227 C228 C229 120.1(2) . . ?
C227 C228 Ru2 71.16(14) . . ?
C229 C228 Ru2 70.77(14) . . ?
C227 C228 H22L 119.3 . . ?
C229 C228 H22L 119.3 . . ?
Ru2 C228 H22L 119.3 . . ?
C230 C229 C228 120.1(2) . . ?
C230 C229 Ru2 71.21(15) . . ?
C228 C229 Ru2 71.45(15) . . ?
C230 C229 H22M 119.4 . . ?
C228 C229 H22M 119.4 . . ?
Ru2 C229 H22M 119.4 . . ?
C229 C230 C231 119.4(2) . . ?
C229 C230 Ru2 71.57(15) . . ?
C231 C230 Ru2 70.88(14) . . ?
C229 C230 H23A 119.8 . . ?
C231 C230 H23A 119.8 . . ?
Ru2 C230 H23A 119.8 . . ?
C232 C231 C230 121.0(2) . . ?
C232 C231 Ru2 72.12(14) . . ?
C230 C231 Ru2 71.23(14) . . ?
C232 C231 H23B 118.9 . . ?
C230 C231 H23B 118.9 . . ?
Ru2 C231 H23B 118.9 . . ?
C231 C232 C227 119.1(2) . . ?
C231 C232 Ru2 70.62(14) . . ?
C227 C232 Ru2 70.77(14) . . ?
C231 C232 H23C 119.8 . . ?
C227 C232 H23C 119.8 . . ?
Ru2 C232 H23C 119.8 . . ?
C301 O300 H300 109(3) . . ?
O300 C301 C302 112.9(3) . . ?
O300 C301 H30D 109.0 . . ?
C302 C301 H30D 109.0 . . ?
O300 C301 H30E 109.0 . . ?
C302 C301 H30E 109.0 . . ?
H30D C301 H30E 107.8 . . ?
C301 C302 H30A 109.5 . . ?
C301 C302 H30B 109.5 . . ?
H30A C302 H30B 109.5 . . ?
C301 C302 H30C 109.5 . . ?
H30A C302 H30C 109.5 . . ?
H30B C302 H30C 109.5 . . ?
C401 O400 H400 112(2) . . ?
O400 C401 C402 111.9(2) . . ?
O400 C401 H40D 109.2 . . ?
C402 C401 H40D 109.2 . . ?
O400 C401 H40E 109.2 . . ?
C402 C401 H40E 109.2 . . ?
H40D C401 H40E 107.9 . . ?
C401 C402 H40A 109.5 . . ?
C401 C402 H40B 109.5 . . ?
H40A C402 H40B 109.5 . . ?
C401 C402 H40C 109.5 . . ?
H40A C402 H40C 109.5 . . ?
H40B C402 H40C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N109 2.1382(18) . ?
Ru1 C130 2.182(3) . ?
Ru1 C129 2.185(3) . ?
Ru1 C128 2.186(3) . ?
Ru1 C132 2.187(2) . ?
Ru1 N124 2.1944(18) . ?
Ru1 C131 2.200(2) . ?
Ru1 C127 2.202(3) . ?
Ru1 Cl1 2.4213(5) . ?
Ru2 N209 2.1384(17) . ?
Ru2 C231 2.187(2) . ?
Ru2 N224 2.1912(18) . ?
Ru2 C230 2.192(2) . ?
Ru2 C229 2.196(3) . ?
Ru2 C227 2.197(2) . ?
Ru2 C228 2.205(2) . ?
Ru2 C232 2.206(2) . ?
Ru2 Cl2 2.4276(5) . ?
C101 C102 1.506(3) . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C102 C103 1.392(3) . ?
C102 C107 1.399(3) . ?
C103 C104 1.405(3) . ?
C103 H10D 0.9500 . ?
C104 C105 1.377(3) . ?
C104 H10E 0.9500 . ?
C105 C106 1.392(3) . ?
C105 S108 1.784(2) . ?
C106 C107 1.376(3) . ?
C106 H10F 0.9500 . ?
C107 H10G 0.9500 . ?
S108 O18B 1.4414(17) . ?
S108 O18A 1.4547(16) . ?
S108 N109 1.5886(19) . ?
N109 C110 1.495(3) . ?
C110 C111 1.517(3) . ?
C110 C117 1.524(3) . ?
C110 H11A 1.0000 . ?
C111 C116 1.394(3) . ?
C111 C112 1.407(3) . ?
C112 C113 1.396(4) . ?
C112 H11B 0.9500 . ?
C113 C114 1.379(5) . ?
C113 H11D 0.9500 . ?
C114 C115 1.368(4) . ?
C114 H11E 0.9500 . ?
C115 C116 1.382(3) . ?
C115 H11F 0.9500 . ?
C116 H11G 0.9500 . ?
C117 N124 1.510(3) . ?
C117 C118 1.519(3) . ?
C117 H11H 1.0000 . ?
C118 C123 1.393(3) . ?
C118 C119 1.399(3) . ?
C119 C120 1.390(4) . ?
C119 H11I 0.9500 . ?
C120 C121 1.387(4) . ?
C120 H12A 0.9500 . ?
C121 C122 1.380(3) . ?
C121 H12B 0.9500 . ?
C122 C123 1.391(3) . ?
C122 H12C 0.9500 . ?
C123 H12D 0.9500 . ?
N124 C125 1.484(3) . ?
N124 C126 1.488(3) . ?
C125 H12E 0.9800 . ?
C125 H12F 0.9800 . ?
C125 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C127 C128 1.397(4) . ?
C127 C132 1.434(4) . ?
C127 H12K 1.0000 . ?
C128 C129 1.413(4) . ?
C128 H12L 1.0000 . ?
C129 C130 1.399(4) . ?
C129 H12M 1.0000 . ?
C130 C131 1.420(4) . ?
C130 H13A 1.0000 . ?
C131 C132 1.398(4) . ?
C131 H13B 1.0000 . ?
C132 H13C 1.0000 . ?
C201 C202 1.502(3) . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 C207 1.393(3) . ?
C202 C203 1.393(3) . ?
C203 C204 1.393(3) . ?
C203 H20D 0.9500 . ?
C204 C205 1.379(3) . ?
C204 H20E 0.9500 . ?
C205 C206 1.396(3) . ?
C205 S208 1.783(2) . ?
C206 C207 1.380(3) . ?
C206 H20F 0.9500 . ?
C207 H20G 0.9500 . ?
S208 O28A 1.4421(16) . ?
S208 O28B 1.4600(15) . ?
S208 N209 1.5883(18) . ?
N209 C210 1.497(3) . ?
C210 C211 1.524(3) . ?
C210 C217 1.530(3) . ?
C210 H21A 1.0000 . ?
C211 C216 1.392(3) . ?
C211 C212 1.394(3) . ?
C212 C213 1.385(3) . ?
C212 H21B 0.9500 . ?
C213 C214 1.388(3) . ?
C213 H21C 0.9500 . ?
C214 C215 1.390(4) . ?
C214 H21D 0.9500 . ?
C215 C216 1.388(4) . ?
C215 H21E 0.9500 . ?
C216 H21F 0.9500 . ?
C217 C218 1.510(3) . ?
C217 N224 1.526(3) . ?
C217 H21H 1.0000 . ?
C218 C223 1.393(3) . ?
C218 C219 1.403(3) . ?
C219 C220 1.385(3) . ?
C219 H21I 0.9500 . ?
C220 C221 1.388(3) . ?
C220 H22A 0.9500 . ?
C221 C222 1.389(3) . ?
C221 H22C 0.9500 . ?
C222 C223 1.384(3) . ?
C222 H22D 0.9500 . ?
C223 H22E 0.9500 . ?
N224 C226 1.485(3) . ?
N224 C225 1.489(3) . ?
C225 H22F 0.9800 . ?
C225 H22G 0.9800 . ?
C225 H22H 0.9800 . ?
C226 H22I 0.9800 . ?
C226 H22J 0.9800 . ?
C226 H22K 0.9800 . ?
C227 C228 1.399(4) . ?
C227 C232 1.426(4) . ?
C227 H22B 1.0000 . ?
C228 C229 1.425(4) . ?
C228 H22L 1.0000 . ?
C229 C230 1.400(4) . ?
C229 H22M 1.0000 . ?
C230 C231 1.422(4) . ?
C230 H23A 1.0000 . ?
C231 C232 1.404(4) . ?
C231 H23B 1.0000 . ?
C232 H23C 1.0000 . ?
O300 C301 1.431(4) . ?
O300 H300 0.89(4) . ?
C301 C302 1.468(5) . ?
C301 H30D 0.9900 . ?
C301 H30E 0.9900 . ?
C302 H30A 0.9800 . ?
C302 H30B 0.9800 . ?
C302 H30C 0.9800 . ?
O400 C401 1.422(3) . ?
O400 H400 0.84(3) . ?
C401 C402 1.504(4) . ?
C401 H40D 0.9900 . ?
C401 H40E 0.9900 . ?
C402 H40A 0.9800 . ?
C402 H40B 0.9800 . ?
C402 H40C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O300 H300 O18A 0.89(4) 1.97(4) 2.830(2) 161(3) 1_566
O400 H400 O28B 0.84(3) 1.98(3) 2.796(2) 163(3) 1_554
