_symmetry_cell_setting                  monoclinic
_symmetry_space_group_name_H-M          'P 1 21 1'
 
_cell_length_a                          10.9690(8)
_cell_length_b                          17.1250(13)
_cell_length_c                          11.8410(8)
_cell_angle_beta                        105.713(4)
_cell_volume                            2141.1(3)
_cell_formula_units_Z                   2
 
_diffrn_ambient_temperature             100(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_source                          'fine-focus sealed tube'
_diffrn_radiation_monochromator         graphite

_refine_ls_number_reflns                10613
_refine_ls_number_parameters            484
_refine_ls_number_restraints            13
_refine_ls_R_factor_all                 0.052
_refine_ls_R_factor_gt                  0.039
_refine_ls_wR_factor_ref                0.0885
_refine_ls_wR_factor_gt                 0.0827
_refine_ls_goodness_of_fit_ref          1.023
_refine_ls_restrained_S_all             1.049
_refine_ls_shift/su_max                 0.002
_refine_ls_shift/su_mean                0
 
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
Ru01 Ru 0.22711(2) 0.300528(14) 0.90515(2) 0.01396(6) Uani 1 1 d . . .
N1 N -0.1318(2) 0.29290(19) 0.8832(2) 0.0145(5) Uani 1 1 d . . .
N2 N 0.0881(3) 0.13404(16) 0.9787(2) 0.0147(6) Uani 1 1 d . . .
Cl1 Cl 0.84385(10) 0.14231(7) 1.24150(10) 0.0390(3) Uani 1 1 d . . .
Cl2 Cl 0.61764(10) 0.18552(6) 1.30973(10) 0.0352(2) Uani 1 1 d . . .
Cl3 Cl 0.92244(11) -0.02124(6) 1.50059(14) 0.0512(3) Uani 1 1 d . . .
Cl4 Cl 0.66466(10) -0.08056(8) 1.45020(12) 0.0518(4) Uani 1 1 d . . .
S1 S 0.70262(10) 0.44083(6) 1.17633(9) 0.0244(2) Uani 1 1 d . . .
O2 O 0.1829(2) 0.41484(15) 0.9130(2) 0.0225(5) Uani 1 1 d . . .
O1 O 0.1547(2) 0.39016(15) 0.7957(2) 0.0239(6) Uani 1 1 d . . .
O3 O 0.8110(5) 0.4884(2) 1.1923(4) 0.0736(13) Uani 1 1 d U . .
O4 O 0.7157(3) 0.36384(16) 1.1345(2) 0.0302(6) Uani 1 1 d . . .
O5 O 0.5854(4) 0.4780(3) 1.1192(3) 0.0759(13) Uani 1 1 d U . .
O6 O 0.3929(3) 0.5194(2) 0.9215(3) 0.0592(11) Uani 1 1 d . . .
P1 P 0.05047(8) 0.23525(5) 0.79099(7) 0.01278(17) Uani 1 1 d . . .
P2 P 0.10184(7) 0.29093(5) 1.03498(7) 0.01248(17) Uani 1 1 d . . .
F1 F 0.6770(3) 0.49233(14) 1.3759(2) 0.0385(6) Uani 1 1 d . . .
F2 F 0.7841(3) 0.3873(2) 1.3891(2) 0.0690(11) Uani 1 1 d . . .
F3 F 0.5832(3) 0.38480(19) 1.3196(3) 0.0638(10) Uani 1 1 d . . .
C1 C 0.3478(3) 0.1967(2) 0.8967(3) 0.0223(8) Uani 1 1 d . . .
H1 H 0.3127 0.1475 0.8683 0.027 Uiso 1 1 calc R . .
C2 C 0.3788(3) 0.2572(2) 0.8276(4) 0.0249(8) Uani 1 1 d . . .
H2 H 0.3689 0.2555 0.7454 0.03 Uiso 1 1 calc R . .
C3 C 0.4272(3) 0.3206(2) 0.9031(4) 0.0271(9) Uani 1 1 d . . .
H3 H 0.4547 0.3693 0.8804 0.033 Uiso 1 1 calc R . .
C4 C 0.4276(3) 0.2986(3) 1.0189(3) 0.0270(7) Uani 1 1 d . . .
H4 H 0.4562 0.3298 1.0873 0.032 Uiso 1 1 calc R . .
C5 C 0.3777(3) 0.2218(2) 1.0144(3) 0.0234(8) Uani 1 1 d . . .
H5 H 0.3665 0.1926 1.0791 0.028 Uiso 1 1 calc R . .
C6 C 0.0413(3) 0.2100(2) 0.6357(3) 0.0190(7) Uani 1 1 d . . .
C7 C 0.1409(4) 0.1494(2) 0.6273(3) 0.0256(8) Uani 1 1 d . . .
H7A H 0.2256 0.1708 0.6619 0.038 Uiso 1 1 calc R . .
H7B H 0.1314 0.1365 0.5447 0.038 Uiso 1 1 calc R . .
H7C H 0.1294 0.1021 0.6698 0.038 Uiso 1 1 calc R . .
C8 C 0.0600(5) 0.2845(2) 0.5727(3) 0.0340(10) Uani 1 1 d . . .
H8A H 0.0528 0.2729 0.4902 0.051 Uiso 1 1 calc R . .
H8B H 0.1441 0.306 0.6097 0.051 Uiso 1 1 calc R . .
H8C H -0.0049 0.3227 0.5778 0.051 Uiso 1 1 calc R . .
C9 C -0.0902(4) 0.1760(2) 0.5771(3) 0.0282(9) Uani 1 1 d . . .
H9A H -0.0924 0.1569 0.4986 0.042 Uiso 1 1 calc R . .
H9B H -0.1545 0.2167 0.5708 0.042 Uiso 1 1 calc R . .
H9C H -0.1077 0.1327 0.6246 0.042 Uiso 1 1 calc R . .
C10 C 0.1679(3) 0.3326(2) 1.1863(3) 0.0166(7) Uani 1 1 d . . .
C11 C 0.2071(4) 0.4174(2) 1.1755(3) 0.0242(8) Uani 1 1 d . . .
H11A H 0.2706 0.4193 1.1311 0.036 Uiso 1 1 calc R . .
H11B H 0.2431 0.4392 1.2539 0.036 Uiso 1 1 calc R . .
H11C H 0.1328 0.448 1.1345 0.036 Uiso 1 1 calc R . .
C12 C 0.2826(4) 0.2855(2) 1.2538(3) 0.0269(9) Uani 1 1 d . . .
H12A H 0.3129 0.3059 1.3338 0.04 Uiso 1 1 calc R . .
H12B H 0.3502 0.2898 1.2143 0.04 Uiso 1 1 calc R . .
H12C H 0.2586 0.2306 1.2566 0.04 Uiso 1 1 calc R . .
C13 C 0.0671(4) 0.3293(3) 1.2530(3) 0.0290(9) Uani 1 1 d . . .
H13A H -0.0022 0.365 1.2164 0.043 Uiso 1 1 calc R . .
H13B H 0.1045 0.3448 1.3347 0.043 Uiso 1 1 calc R . .
H13C H 0.0342 0.276 1.2506 0.043 Uiso 1 1 calc R . .
C14 C -0.0527(3) 0.33988(19) 0.9773(3) 0.0157(7) Uani 1 1 d . . .
H14A H -0.0948 0.3463 1.0409 0.019 Uiso 1 1 calc R . .
H14B H -0.04 0.3923 0.9473 0.019 Uiso 1 1 calc R . .
C15 C -0.0885(3) 0.2971(2) 0.7767(2) 0.0156(6) Uani 1 1 d . . .
H15A H -0.0672 0.3518 0.7628 0.019 Uiso 1 1 calc R . .
H15B H -0.1574 0.2797 0.7085 0.019 Uiso 1 1 calc R . .
C16 C 0.0150(3) 0.14363(19) 0.8572(3) 0.0157(7) Uani 1 1 d . . .
H16A H -0.0763 0.1425 0.8532 0.019 Uiso 1 1 calc R . .
H16B H 0.0326 0.0991 0.8107 0.019 Uiso 1 1 calc R . .
C17 C 0.0538(3) 0.19032(19) 1.0578(3) 0.0162(7) Uani 1 1 d . . .
H17A H 0.0945 0.1747 1.1399 0.019 Uiso 1 1 calc R . .
H17B H -0.039 0.1889 1.0459 0.019 Uiso 1 1 calc R . .
C18 C 0.0707(3) 0.05420(19) 1.0181(3) 0.0172(7) Uani 1 1 d . . .
H18A H 0.0816 0.0163 0.9585 0.021 Uiso 1 1 calc R . .
H18B H -0.0166 0.0486 1.0258 0.021 Uiso 1 1 calc R . .
C19 C 0.1641(3) 0.03599(19) 1.1343(3) 0.0164(7) Uani 1 1 d . . .
C20 C 0.2936(3) 0.0364(2) 1.1431(3) 0.0204(8) Uani 1 1 d . . .
H20 H 0.3222 0.0477 1.076 0.025 Uiso 1 1 calc R . .
C21 C 0.3807(4) 0.0202(2) 1.2494(3) 0.0238(8) Uani 1 1 d . . .
H21 H 0.4686 0.0193 1.2546 0.029 Uiso 1 1 calc R . .
C22 C 0.3396(4) 0.0054(2) 1.3480(3) 0.0239(8) Uani 1 1 d . . .
H22 H 0.3996 -0.0045 1.4211 0.029 Uiso 1 1 calc R . .
C23 C 0.2118(4) 0.0050(2) 1.3405(3) 0.0251(8) Uani 1 1 d . . .
H23 H 0.1837 -0.0059 1.408 0.03 Uiso 1 1 calc R . .
C24 C 0.1243(3) 0.0206(2) 1.2335(3) 0.0209(8) Uani 1 1 d . . .
H24 H 0.0364 0.0206 1.2284 0.025 Uiso 1 1 calc R . .
C25 C -0.2668(3) 0.3138(2) 0.8581(3) 0.0178(7) Uani 1 1 d . . .
H25A H -0.2805 0.3664 0.8225 0.021 Uiso 1 1 calc R . .
H25B H -0.2923 0.315 0.9321 0.021 Uiso 1 1 calc R . .
C26 C -0.3465(3) 0.2550(2) 0.7753(3) 0.0177(7) Uani 1 1 d . . .
C27 C -0.3575(3) 0.1787(2) 0.8110(3) 0.0237(8) Uani 1 1 d . . .
H27 H -0.3156 0.1638 0.8892 0.028 Uiso 1 1 calc R . .
C28 C -0.4279(4) 0.1242(2) 0.7353(4) 0.0324(10) Uani 1 1 d . . .
H28 H -0.4349 0.0723 0.7613 0.039 Uiso 1 1 calc R . .
C29 C -0.4892(4) 0.1456(3) 0.6199(4) 0.0342(10) Uani 1 1 d . . .
H29 H -0.5378 0.1083 0.567 0.041 Uiso 1 1 calc R . .
C30 C -0.4785(4) 0.2208(3) 0.5835(4) 0.0321(10) Uani 1 1 d . . .
H30 H -0.5202 0.2354 0.5051 0.038 Uiso 1 1 calc R . .
C31 C -0.4078(3) 0.2758(2) 0.6598(3) 0.0241(8) Uani 1 1 d . . .
H31 H -0.401 0.3276 0.6335 0.029 Uiso 1 1 calc R . .
C32 C 0.6877(4) 0.4252(2) 1.3223(3) 0.0243(8) Uani 1 1 d . . .
C33 C 0.6899(4) 0.1810(3) 1.1935(4) 0.0340(11) Uani 1 1 d . . .
H33A H 0.6382 0.1479 1.1298 0.041 Uiso 1 1 calc R . .
H33B H 0.6938 0.2341 1.1615 0.041 Uiso 1 1 calc R . .
C34 C 0.7679(4) -0.0149(3) 1.4070(4) 0.0326(9) Uani 1 1 d . . .
H34A H 0.7696 -0.0268 1.3256 0.039 Uiso 1 1 calc R . .
H34B H 0.736 0.0391 1.4084 0.039 Uiso 1 1 calc R . .
H6O H 0.4362 0.4982 0.9817 0.089 Uiso 1 1 d R . .
H6P H 0.3272 0.4928 0.904 0.089 Uiso 1 1 d R . .
 
loop_
    _atom_site_aniso_label
    _atom_site_aniso_U_11
    _atom_site_aniso_U_22
    _atom_site_aniso_U_33
    _atom_site_aniso_U_23
    _atom_site_aniso_U_13
    _atom_site_aniso_U_12
Ru01 0.01124(11) 0.01229(12) 0.01884(12) -0.00028(13) 0.00491(9) -0.00086(12)
N1 0.0109(11) 0.0150(14) 0.0172(12) -0.0044(13) 0.0030(10) -0.0004(12)
N2 0.0175(14) 0.0072(13) 0.0182(14) 0.0014(11) 0.0031(12) 0.0001(11)
Cl1 0.0305(5) 0.0464(7) 0.0441(6) 0.0049(5) 0.0171(5) 0.0002(5)
Cl2 0.0297(5) 0.0308(6) 0.0467(6) -0.0008(5) 0.0129(5) 0.0041(4)
Cl3 0.0344(6) 0.0201(5) 0.0951(10) -0.0102(6) 0.0108(6) -0.0017(4)
Cl4 0.0272(5) 0.0593(8) 0.0689(8) 0.0328(7) 0.0131(6) 0.0055(5)
S1 0.0348(5) 0.0182(5) 0.0219(4) -0.0017(4) 0.0107(4) -0.0015(4)
O2 0.0254(13) 0.0142(12) 0.0283(14) -0.0011(10) 0.0081(11) -0.0029(10)
O1 0.0291(14) 0.0171(13) 0.0254(13) 0.0062(10) 0.0072(11) 0.0000(11)
O3 0.108(3) 0.060(2) 0.074(2) -0.0341(19) 0.061(2) -0.062(2)
O4 0.0374(16) 0.0232(15) 0.0348(15) -0.0114(12) 0.0180(13) -0.0054(12)
O5 0.092(3) 0.088(3) 0.0388(19) -0.0007(19) 0.0018(19) 0.062(2)
O6 0.041(2) 0.055(2) 0.071(3) 0.029(2) -0.0026(18) -0.0128(17)
P1 0.0134(4) 0.0104(4) 0.0146(4) 0.0000(3) 0.0040(3) 0.0001(3)
P2 0.0118(3) 0.0099(4) 0.0151(3) -0.0001(3) 0.0026(3) -0.0004(3)
F1 0.0516(15) 0.0323(14) 0.0336(13) -0.0118(11) 0.0150(12) -0.0008(12)
F2 0.088(2) 0.083(3) 0.0282(14) 0.0121(15) 0.0034(15) 0.048(2)
F3 0.078(2) 0.064(2) 0.073(2) -0.0250(17) 0.0582(19) -0.0417(18)
C1 0.0103(15) 0.0204(19) 0.034(2) -0.0036(16) 0.0029(15) 0.0061(14)
C2 0.0166(17) 0.029(2) 0.037(2) -0.0050(17) 0.0202(17) 0.0011(15)
C3 0.0121(15) 0.027(2) 0.045(2) 0.0005(16) 0.0133(16) -0.0033(13)
C4 0.0100(13) 0.0297(18) 0.0365(18) -0.002(2) -0.0020(13) 0.0039(19)
C5 0.0108(16) 0.025(2) 0.031(2) 0.0050(16) 0.0007(15) 0.0074(14)
C6 0.0264(19) 0.0168(17) 0.0135(16) 0.0001(13) 0.0047(14) 0.0024(14)
C7 0.030(2) 0.025(2) 0.0259(19) -0.0072(16) 0.0150(17) -0.0015(16)
C8 0.064(3) 0.021(2) 0.0214(17) 0.0022(15) 0.0196(19) 0.0008(19)
C9 0.030(2) 0.026(2) 0.0238(19) -0.0071(16) -0.0016(16) 0.0078(17)
C10 0.0186(16) 0.0145(15) 0.0145(15) -0.0007(13) 0.0005(13) -0.0018(13)
C11 0.030(2) 0.0171(19) 0.0224(18) -0.0036(15) 0.0014(16) -0.0038(15)
C12 0.0299(19) 0.022(2) 0.0228(17) -0.0015(15) -0.0037(15) 0.0028(15)
C13 0.0271(19) 0.040(2) 0.0190(18) -0.0062(16) 0.0052(16) -0.0046(17)
C14 0.0167(16) 0.0104(16) 0.0189(16) -0.0020(13) 0.0026(13) 0.0007(13)
C15 0.0154(13) 0.0131(14) 0.0158(13) 0.0011(17) 0.0000(11) -0.0011(16)
C16 0.0172(16) 0.0107(15) 0.0172(16) 0.0002(13) 0.0010(13) -0.0024(13)
C17 0.0186(16) 0.0132(16) 0.0173(16) -0.0009(13) 0.0056(14) -0.0010(13)
C18 0.0216(18) 0.0099(16) 0.0192(16) 0.0029(13) 0.0037(14) -0.0010(13)
C19 0.0216(17) 0.0089(15) 0.0169(16) 0.0017(13) 0.0022(14) -0.0009(13)
C20 0.0220(18) 0.0104(16) 0.0280(19) 0.0020(14) 0.0051(15) -0.0018(14)
C21 0.0249(19) 0.0129(18) 0.029(2) 0.0005(15) 0.0001(16) -0.0001(15)
C22 0.0256(19) 0.0169(18) 0.0232(19) 0.0009(15) -0.0036(16) 0.0048(15)
C23 0.035(2) 0.0180(18) 0.0217(18) 0.0006(15) 0.0075(17) 0.0043(16)
C24 0.0245(19) 0.0132(17) 0.0244(18) 0.0014(14) 0.0059(16) 0.0011(14)
C25 0.0137(14) 0.014(2) 0.0261(16) -0.0051(14) 0.0062(13) 0.0015(12)
C26 0.0072(15) 0.0222(19) 0.0243(17) -0.0033(14) 0.0052(13) 0.0015(13)
C27 0.0174(17) 0.0217(19) 0.032(2) -0.0030(16) 0.0063(16) 0.0021(15)
C28 0.024(2) 0.021(2) 0.055(3) -0.0086(19) 0.015(2) -0.0053(16)
C29 0.025(2) 0.037(2) 0.042(2) -0.021(2) 0.0110(19) -0.0109(18)
C30 0.023(2) 0.047(3) 0.0228(19) -0.0066(18) 0.0005(16) -0.0005(18)
C31 0.0163(17) 0.029(2) 0.0266(18) -0.0026(15) 0.0053(15) -0.0020(14)
C32 0.0217(19) 0.023(2) 0.028(2) -0.0018(16) 0.0071(16) -0.0030(15)
C33 0.034(2) 0.024(2) 0.036(2) 0.0022(19) -0.0034(19) 0.0079(18)
C34 0.038(2) 0.026(2) 0.037(2) 0.0002(18) 0.016(2) 0.0014(18)