_chemical_formula_sum            'C33 H36 B N7 O2 Ru S2 W' 
_chemical_formula_weight          922.54 
 
_symmetry_cell_setting            triclinic 
_symmetry_space_group_name_H-M    P-1 
  
_cell_length_a                    10.8601(13) 
_cell_length_b                    11.1179(13) 
_cell_length_c                    16.4084(18) 
_cell_angle_alpha                 85.038(3) 
_cell_angle_beta                  81.826(3) 
_cell_angle_gamma                 63.096(2) 
_cell_volume                      1748.2(3) 
_cell_formula_units_Z             2 
 
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'rotating anode' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector'

_refine_ls_number_reflns          10124 
_refine_ls_number_parameters      432 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0767 
_refine_ls_R_factor_gt            0.0494 
_refine_ls_wR_factor_ref          0.1012 
_refine_ls_wR_factor_gt           0.0928 
_refine_ls_goodness_of_fit_ref    0.962 
_refine_ls_restrained_S_all       0.962 
_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 
W W 0.33592(2) 0.28877(2) 0.169638(13) 0.02154(7) Uani 1 1 d . . . 
Ru Ru 0.46534(4) 0.28616(4) 0.45282(3) 0.02263(10) Uani 1 1 d . . . 
S1 S 0.43497(14) 0.42707(13) 0.33151(8) 0.0241(3) Uani 1 1 d . . . 
S2 S 0.43360(14) 0.13564(14) 0.37321(8) 0.0281(3) Uani 1 1 d . . . 
B1 B 0.1065(6) 0.2140(6) 0.1006(4) 0.0269(13) Uani 1 1 d . . . 
N1 N 0.1134(4) 0.3495(4) 0.2131(3) 0.0239(9) Uani 1 1 d . . . 
N2 N 0.0423(4) 0.2953(4) 0.1792(3) 0.0229(9) Uani 1 1 d . . . 
N3 N 0.2569(4) 0.3305(5) 0.0478(3) 0.0256(10) Uani 1 1 d . . . 
N4 N 0.1557(4) 0.2952(4) 0.0345(3) 0.0223(9) Uani 1 1 d . . . 
N5 N 0.3433(4) 0.0903(4) 0.1487(3) 0.0256(10) Uani 1 1 d . . . 
N6 N 0.2337(4) 0.0838(4) 0.1200(3) 0.0242(9) Uani 1 1 d . . . 
N7 N 0.7816(5) 0.1413(5) 0.4047(3) 0.0353(12) Uani 1 1 d . . . 
C1 C 0.3938(5) 0.3435(5) 0.2685(3) 0.0232(11) Uani 1 1 d . . . 
C2 C 0.3965(5) 0.2182(5) 0.2832(3) 0.0239(11) Uani 1 1 d . . . 
C3 C 0.3125(5) 0.4780(6) 0.1599(3) 0.0267(12) Uani 1 1 d . . . 
C4 C 0.5331(6) 0.2248(6) 0.1197(3) 0.0309(13) Uani 1 1 d . . . 
C5 C 0.0690(6) 0.4991(6) 0.3288(4) 0.0363(14) Uani 1 1 d . . . 
C6 C 0.0267(5) 0.4258(5) 0.2752(3) 0.0257(11) Uani 1 1 d . . . 
C7 C -0.0983(5) 0.4187(6) 0.2814(3) 0.0275(12) Uani 1 1 d . . . 
C8 C -0.0847(5) 0.3359(6) 0.2204(3) 0.0287(12) Uani 1 1 d . . . 
C9 C -0.1876(5) 0.2912(6) 0.1987(4) 0.0329(13) Uani 1 1 d . . . 
C10 C 0.3865(6) 0.4496(6) -0.0334(3) 0.0327(13) Uani 1 1 d . . . 
C11 C 0.2828(6) 0.3923(5) -0.0228(3) 0.0256(11) Uani 1 1 d . . . 
C12 C 0.1985(6) 0.3960(5) -0.0797(3) 0.0277(12) Uani 1 1 d . . . 
C13 C 0.1205(5) 0.3343(5) -0.0422(3) 0.0257(11) Uani 1 1 d . . . 
C14 C 0.0146(6) 0.3082(6) -0.0774(4) 0.0358(14) Uani 1 1 d . . . 
C15 C 0.5791(6) -0.0753(6) 0.1848(4) 0.0424(16) Uani 1 1 d . . . 
C16 C 0.4409(6) -0.0380(5) 0.1558(3) 0.0287(12) Uani 1 1 d . . . 
C17 C 0.3930(6) -0.1255(6) 0.1325(4) 0.0342(13) Uani 1 1 d . . . 
C18 C 0.2637(6) -0.0458(5) 0.1101(3) 0.0273(12) Uani 1 1 d . . . 
C19 C 0.1625(6) -0.0850(6) 0.0804(4) 0.0350(14) Uani 1 1 d . . . 
C20 C 0.3080(7) 0.2782(7) 0.5525(4) 0.0466(18) Uani 1 1 d . . . 
C21 C 0.2642(6) 0.4136(7) 0.5251(3) 0.0369(15) Uani 1 1 d . . . 
C22 C 0.3661(6) 0.4537(6) 0.5405(3) 0.0326(13) Uani 1 1 d . . . 
C23 C 0.4692(6) 0.3432(6) 0.5774(3) 0.0372(14) Uani 1 1 d . . . 
C24 C 0.4359(7) 0.2327(6) 0.5851(4) 0.0421(16) Uani 1 1 d . . . 
C25 C 0.6603(6) 0.1960(6) 0.4226(3) 0.0280(12) Uani 1 1 d . . . 
C26 C 0.9205(5) 0.0615(6) 0.3787(3) 0.0281(12) Uani 1 1 d . . . 
C27 C 1.0214(6) 0.0878(6) 0.4071(4) 0.0384(15) Uani 1 1 d . . . 
C28 C 1.1586(7) 0.0054(8) 0.3794(4) 0.0494(18) Uani 1 1 d . . . 
C29 C 1.1962(7) -0.0984(8) 0.3278(4) 0.060(2) Uani 1 1 d . . . 
C30 C 1.0948(7) -0.1230(7) 0.3009(4) 0.0490(18) Uani 1 1 d . . . 
C31 C 0.9556(6) -0.0432(6) 0.3252(3) 0.0360(14) Uani 1 1 d . . . 
C32 C 0.8444(7) -0.0683(7) 0.2949(4) 0.0502(18) Uani 1 1 d . . . 
C33 C 0.9814(7) 0.2011(7) 0.4642(4) 0.0470(17) Uani 1 1 d . . . 
O3 O 0.3032(4) 0.5850(4) 0.1573(2) 0.0338(9) Uani 1 1 d . . . 
O4 O 0.6474(4) 0.1915(5) 0.0931(3) 0.0452(11) Uani 1 1 d . . . 
H1 H 0.0369 0.1923 0.0797 0.032 Uiso 1 1 calc R . . 
H5A H 0.1369 0.4340 0.3636 0.054 Uiso 1 1 calc R . . 
H5B H -0.0129 0.5610 0.3636 0.054 Uiso 1 1 calc R . . 
H5C H 0.1108 0.5506 0.2942 0.054 Uiso 1 1 calc R . . 
H7 H -0.1775 0.4626 0.3203 0.033 Uiso 1 1 calc R . . 
H9A H -0.2048 0.3168 0.1413 0.049 Uiso 1 1 calc R . . 
H9B H -0.2750 0.3346 0.2349 0.049 Uiso 1 1 calc R . . 
H9C H -0.1498 0.1930 0.2059 0.049 Uiso 1 1 calc R . . 
H10A H 0.3444 0.5379 -0.0077 0.049 Uiso 1 1 calc R . . 
H10B H 0.4135 0.4597 -0.0922 0.049 Uiso 1 1 calc R . . 
H10C H 0.4690 0.3884 -0.0070 0.049 Uiso 1 1 calc R . . 
H12 H 0.1954 0.4338 -0.1339 0.033 Uiso 1 1 calc R . . 
H14A H 0.0508 0.2112 -0.0854 0.054 Uiso 1 1 calc R . . 
H14B H -0.0048 0.3565 -0.1304 0.054 Uiso 1 1 calc R . . 
H14C H -0.0714 0.3397 -0.0393 0.054 Uiso 1 1 calc R . . 
H15A H 0.6422 -0.0649 0.1389 0.064 Uiso 1 1 calc R . . 
H15B H 0.6187 -0.1693 0.2050 0.064 Uiso 1 1 calc R . . 
H15C H 0.5666 -0.0162 0.2293 0.064 Uiso 1 1 calc R . . 
H17 H 0.4408 -0.2213 0.1323 0.041 Uiso 1 1 calc R . . 
H19A H 0.0749 -0.0481 0.1170 0.052 Uiso 1 1 calc R . . 
H19B H 0.2014 -0.1836 0.0806 0.052 Uiso 1 1 calc R . . 
H19C H 0.1453 -0.0490 0.0243 0.052 Uiso 1 1 calc R . . 
H20 H 0.2596 0.2261 0.5494 0.056 Uiso 1 1 calc R . . 
H21 H 0.1815 0.4683 0.5007 0.044 Uiso 1 1 calc R . . 
H22 H 0.3642 0.5395 0.5281 0.039 Uiso 1 1 calc R . . 
H23 H 0.5496 0.3421 0.5947 0.045 Uiso 1 1 calc R . . 
H24 H 0.4889 0.1456 0.6077 0.051 Uiso 1 1 calc R . . 
H28 H 1.2293 0.0216 0.3970 0.059 Uiso 1 1 calc R . . 
H29 H 1.2916 -0.1536 0.3103 0.072 Uiso 1 1 calc R . . 
H30 H 1.1212 -0.1958 0.2653 0.059 Uiso 1 1 calc R . . 
H32A H 0.7913 -0.0908 0.3418 0.075 Uiso 1 1 calc R . . 
H32B H 0.8880 -0.1434 0.2568 0.075 Uiso 1 1 calc R . . 
H32C H 0.7819 0.0131 0.2663 0.075 Uiso 1 1 calc R . . 
H33A H 1.0644 0.2105 0.4721 0.071 Uiso 1 1 calc R . . 
H33B H 0.9395 0.1816 0.5174 0.071 Uiso 1 1 calc R . . 
H33C H 0.9142 0.2852 0.4404 0.071 Uiso 1 1 calc 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 
W 0.02192(11) 0.02499(12) 0.02387(11) -0.00349(8) -0.00249(8) -0.01539(9) 
Ru 0.0243(2) 0.0242(2) 0.0237(2) -0.00132(17) -0.00333(17) -0.01434(19) 
S1 0.0281(7) 0.0259(7) 0.0254(7) -0.0028(5) -0.0046(5) -0.0174(6) 
S2 0.0357(8) 0.0234(7) 0.0311(7) 0.0001(6) -0.0082(6) -0.0174(6) 
B1 0.027(3) 0.031(3) 0.033(3) 0.001(3) -0.010(3) -0.020(3) 
N1 0.024(2) 0.031(3) 0.022(2) -0.0044(19) -0.0026(18) -0.015(2) 
N2 0.024(2) 0.027(2) 0.024(2) 0.0044(18) -0.0047(18) -0.0166(19) 
N3 0.025(2) 0.035(3) 0.027(2) -0.005(2) 0.0006(18) -0.022(2) 
N4 0.026(2) 0.023(2) 0.024(2) -0.0038(18) -0.0053(18) -0.0140(19) 
N5 0.028(2) 0.026(2) 0.027(2) -0.0029(19) -0.0045(19) -0.014(2) 
N6 0.030(2) 0.028(2) 0.025(2) -0.0045(19) -0.0047(19) -0.021(2) 
N7 0.029(3) 0.050(3) 0.027(3) 0.009(2) -0.006(2) -0.018(2) 
C1 0.020(2) 0.027(3) 0.025(3) -0.002(2) -0.003(2) -0.013(2) 
C2 0.021(3) 0.026(3) 0.029(3) -0.005(2) -0.004(2) -0.013(2) 
C3 0.028(3) 0.036(3) 0.021(3) -0.002(2) -0.004(2) -0.017(3) 
C4 0.037(3) 0.034(3) 0.027(3) -0.006(2) -0.006(2) -0.018(3) 
O3 0.042(2) 0.027(2) 0.039(2) -0.0022(18) -0.0043(19) -0.0208(19) 
O4 0.030(2) 0.067(3) 0.047(3) -0.012(2) 0.003(2) -0.028(2) 
C5 0.027(3) 0.045(4) 0.039(3) -0.016(3) 0.002(3) -0.017(3) 
C6 0.029(3) 0.025(3) 0.027(3) -0.002(2) -0.002(2) -0.015(2) 
C7 0.025(3) 0.034(3) 0.024(3) -0.001(2) 0.000(2) -0.014(2) 
C8 0.024(3) 0.038(3) 0.031(3) 0.010(2) -0.005(2) -0.021(3) 
C9 0.026(3) 0.047(4) 0.034(3) 0.005(3) -0.003(2) -0.025(3) 
C10 0.037(3) 0.037(3) 0.032(3) 0.002(3) 0.001(3) -0.025(3) 
C11 0.035(3) 0.022(3) 0.028(3) -0.002(2) 0.005(2) -0.021(2) 
C12 0.036(3) 0.029(3) 0.022(3) -0.001(2) -0.005(2) -0.017(3) 
C13 0.025(3) 0.028(3) 0.024(3) -0.004(2) -0.002(2) -0.012(2) 
C14 0.040(3) 0.044(4) 0.033(3) 0.001(3) -0.012(3) -0.026(3) 
C15 0.037(3) 0.030(3) 0.061(4) -0.011(3) -0.011(3) -0.012(3) 
C16 0.032(3) 0.025(3) 0.029(3) -0.002(2) -0.004(2) -0.013(2) 
C17 0.038(3) 0.026(3) 0.043(4) -0.006(3) -0.003(3) -0.018(3) 
C18 0.040(3) 0.030(3) 0.024(3) 0.001(2) -0.003(2) -0.026(3) 
C19 0.042(3) 0.039(3) 0.039(3) -0.004(3) -0.007(3) -0.031(3) 
C20 0.064(4) 0.066(5) 0.035(3) -0.019(3) 0.022(3) -0.056(4) 
C21 0.032(3) 0.055(4) 0.022(3) -0.005(3) 0.000(2) -0.018(3) 
C22 0.040(3) 0.025(3) 0.032(3) -0.005(2) 0.000(3) -0.016(3) 
C23 0.041(3) 0.047(4) 0.026(3) -0.008(3) -0.005(3) -0.020(3) 
C24 0.065(4) 0.029(3) 0.028(3) 0.004(3) -0.001(3) -0.020(3) 
C25 0.036(3) 0.030(3) 0.024(3) 0.001(2) -0.007(2) -0.019(3) 
C26 0.023(3) 0.028(3) 0.031(3) 0.007(2) -0.003(2) -0.012(2) 
C27 0.035(3) 0.042(4) 0.036(3) 0.013(3) -0.005(3) -0.018(3) 
C28 0.033(4) 0.073(5) 0.048(4) 0.010(4) -0.009(3) -0.029(4) 
C29 0.031(4) 0.072(6) 0.047(4) 0.010(4) 0.005(3) -0.002(4) 
C30 0.050(4) 0.042(4) 0.034(4) 0.002(3) 0.000(3) -0.004(3) 
C31 0.041(4) 0.038(4) 0.026(3) 0.005(3) -0.007(3) -0.015(3) 
C32 0.066(5) 0.055(5) 0.043(4) 0.001(3) -0.008(3) -0.039(4) 
C33 0.065(5) 0.045(4) 0.043(4) 0.014(3) -0.024(3) -0.033(4)