# Electronic Supplementary Material (ESI) for RSC Advances
# This journal is © The Royal Society of Chemistry 2013


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#  experimental, refinement, atomic coordinates, 
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data_RudbbCNm78
_database_code_depnum_ccdc_archive 'CCDC 898461'
#TrackingRef '13562_web_deposit_cif_file_0_KazuteruShinozaki_1346135287.Rudbb2CN2 195K.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 N6 Ru, 2(H2 O)'
_chemical_formula_sum            'C38 H52 N6 O2 Ru'
_chemical_formula_weight         725.93
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
_cell_length_a                   17.7475(6)
_cell_length_b                   11.7784(6)
_cell_length_c                   35.4048(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7401.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    35827
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.52
_exptl_crystal_description       columnar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.464
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9129
_exptl_absorpt_correction_T_max  0.9551
_exptl_absorpt_process_details   NUMABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      195(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.00
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            69845
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8462
_reflns_number_gt                5860
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'Ortep-3 for win'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0520P)^2^+8.4577P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8462
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1046
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.383131(14) 0.83543(2) 0.375329(7) 0.02046(9) Uani 1 1 d . . .
O1 O 0.4436(3) 1.1120(5) 0.51852(11) 0.1076(17) Uani 1 1 d . . .
O2 O 0.34740(19) 1.0196(4) 0.23504(9) 0.0717(11) Uani 1 1 d . . .
N1 N 0.37337(18) 1.0237(3) 0.31266(9) 0.0420(8) Uani 1 1 d . . .
N2 N 0.40970(17) 0.9932(3) 0.44553(8) 0.0342(7) Uani 1 1 d . . .
N3 N 0.26691(14) 0.8370(2) 0.38212(7) 0.0214(6) Uani 1 1 d . . .
N4 N 0.36625(15) 0.7062(2) 0.41519(7) 0.0228(6) Uani 1 1 d . . .
N5 N 0.38346(15) 0.7149(2) 0.33168(7) 0.0237(6) Uani 1 1 d . . .
N6 N 0.49707(14) 0.8042(2) 0.36849(7) 0.0210(6) Uani 1 1 d . . .
C1 C 0.38107(19) 0.9587(3) 0.33638(10) 0.0286(8) Uani 1 1 d . . .
C2 C 0.39787(18) 0.9411(3) 0.41881(9) 0.0242(7) Uani 1 1 d . . .
C3 C 0.21978(19) 0.9131(3) 0.36748(9) 0.0282(8) Uani 1 1 d . . .
H3 H 0.2403 0.9758 0.3541 0.034 Uiso 1 1 calc R . .
C4 C 0.14176(19) 0.9053(3) 0.37087(10) 0.0291(8) Uani 1 1 d . . .
H4 H 0.1106 0.9632 0.3606 0.035 Uiso 1 1 calc R . .
C5 C 0.10950(18) 0.8131(3) 0.38919(10) 0.0261(7) Uani 1 1 d . . .
C6 C 0.15948(18) 0.7346(3) 0.40508(9) 0.0248(7) Uani 1 1 d . . .
H6 H 0.1402 0.6702 0.4180 0.030 Uiso 1 1 calc R . .
C7 C 0.23731(18) 0.7498(3) 0.40219(9) 0.0224(7) Uani 1 1 d . . .
C8 C 0.29348(18) 0.6788(3) 0.42244(9) 0.0225(7) Uani 1 1 d . . .
C9 C 0.27423(19) 0.6018(3) 0.45003(9) 0.0254(7) Uani 1 1 d . . .
H9 H 0.2228 0.5827 0.4537 0.031 Uiso 1 1 calc R . .
C10 C 0.32923(19) 0.5515(3) 0.47261(9) 0.0267(7) Uani 1 1 d . . .
C11 C 0.40399(19) 0.5790(3) 0.46395(10) 0.0311(8) Uani 1 1 d . . .
H11 H 0.4439 0.5452 0.4778 0.037 Uiso 1 1 calc R . .
C12 C 0.41990(19) 0.6546(3) 0.43558(10) 0.0282(8) Uani 1 1 d . . .
H12 H 0.4712 0.6711 0.4301 0.034 Uiso 1 1 calc R . .
C13 C 0.02371(19) 0.7949(3) 0.39183(10) 0.0299(8) Uani 1 1 d . . .
C14 C -0.0205(2) 0.8965(4) 0.37689(12) 0.0425(10) Uani 1 1 d . . .
H14A H -0.0057 0.9649 0.3908 0.051 Uiso 1 1 calc R . .
H14B H -0.0745 0.8830 0.3803 0.051 Uiso 1 1 calc R . .
H14C H -0.0095 0.9069 0.3500 0.051 Uiso 1 1 calc R . .
C15 C 0.0038(2) 0.6893(4) 0.36868(13) 0.0449(11) Uani 1 1 d . . .
H15A H -0.0505 0.6754 0.3702 0.054 Uiso 1 1 calc R . .
H15B H 0.0310 0.6236 0.3788 0.054 Uiso 1 1 calc R . .
H15C H 0.0183 0.7013 0.3423 0.054 Uiso 1 1 calc R . .
C16 C 0.0011(2) 0.7755(4) 0.43314(11) 0.0439(10) Uani 1 1 d . . .
H16A H 0.0163 0.8413 0.4483 0.053 Uiso 1 1 calc R . .
H16B H 0.0263 0.7073 0.4427 0.053 Uiso 1 1 calc R . .
H16C H -0.0536 0.7656 0.4348 0.053 Uiso 1 1 calc R . .
C17 C 0.30698(19) 0.4754(3) 0.50557(9) 0.0279(8) Uani 1 1 d . . .
C18 C 0.2637(3) 0.3728(4) 0.49130(11) 0.0467(11) Uani 1 1 d . . .
H18A H 0.2203 0.3983 0.4764 0.056 Uiso 1 1 calc R . .
H18B H 0.2461 0.3278 0.5128 0.056 Uiso 1 1 calc R . .
H18C H 0.2967 0.3263 0.4754 0.056 Uiso 1 1 calc R . .
C19 C 0.2573(3) 0.5447(4) 0.53212(11) 0.0508(12) Uani 1 1 d . . .
H19A H 0.2418 0.4973 0.5535 0.061 Uiso 1 1 calc R . .
H19B H 0.2126 0.5710 0.5185 0.061 Uiso 1 1 calc R . .
H19C H 0.2857 0.6103 0.5415 0.061 Uiso 1 1 calc R . .
C20 C 0.3758(2) 0.4333(4) 0.52796(12) 0.0467(11) Uani 1 1 d . . .
H20A H 0.3587 0.3889 0.5498 0.056 Uiso 1 1 calc R . .
H20B H 0.4052 0.4985 0.5367 0.056 Uiso 1 1 calc R . .
H20C H 0.4072 0.3855 0.5117 0.056 Uiso 1 1 calc R . .
C21 C 0.32285(18) 0.6727(3) 0.31336(9) 0.0275(8) Uani 1 1 d . . .
H21 H 0.2746 0.7037 0.3189 0.033 Uiso 1 1 calc R . .
C22 C 0.3278(2) 0.5874(3) 0.28723(10) 0.0326(8) Uani 1 1 d . . .
H22 H 0.2836 0.5616 0.2748 0.039 Uiso 1 1 calc R . .
C23 C 0.39732(19) 0.5379(3) 0.27874(9) 0.0281(8) Uani 1 1 d . . .
C24 C 0.45985(18) 0.5841(3) 0.29658(9) 0.0261(7) Uani 1 1 d . . .
H24 H 0.5086 0.5556 0.2908 0.031 Uiso 1 1 calc R . .
C25 C 0.45228(17) 0.6712(3) 0.32268(9) 0.0218(7) Uani 1 1 d . . .
C26 C 0.51591(17) 0.7206(3) 0.34390(8) 0.0204(7) Uani 1 1 d . . .
C27 C 0.59017(18) 0.6837(3) 0.34016(9) 0.0230(7) Uani 1 1 d . . .
H27 H 0.6018 0.6266 0.3221 0.028 Uiso 1 1 calc R . .
C28 C 0.64793(18) 0.7291(3) 0.36234(9) 0.0223(7) Uani 1 1 d . . .
C29 C 0.62700(19) 0.8159(3) 0.38661(10) 0.0277(8) Uani 1 1 d . . .
H29 H 0.6640 0.8511 0.4021 0.033 Uiso 1 1 calc R . .
C30 C 0.55306(18) 0.8518(3) 0.38856(9) 0.0255(8) Uani 1 1 d . . .
H30 H 0.5412 0.9132 0.4049 0.031 Uiso 1 1 calc R . .
C31 C 0.4029(2) 0.4372(4) 0.25171(11) 0.0385(9) Uani 1 1 d . . .
C32 C 0.3469(3) 0.3440(4) 0.26494(16) 0.0708(16) Uani 1 1 d . . .
H32A H 0.3518 0.2771 0.2487 0.085 Uiso 1 1 calc R . .
H32B H 0.2953 0.3732 0.2634 0.085 Uiso 1 1 calc R . .
H32C H 0.3582 0.3229 0.2911 0.085 Uiso 1 1 calc R . .
C33 C 0.3837(4) 0.4741(5) 0.21317(13) 0.090(2) Uani 1 1 d . . .
H33A H 0.3832 0.4082 0.1963 0.108 Uiso 1 1 calc R . .
H33B H 0.4212 0.5290 0.2043 0.108 Uiso 1 1 calc R . .
H33C H 0.3338 0.5098 0.2132 0.108 Uiso 1 1 calc R . .
C34 C 0.4793(3) 0.3805(4) 0.25250(15) 0.0656(15) Uani 1 1 d . . .
H34A H 0.4914 0.3579 0.2784 0.079 Uiso 1 1 calc R . .
H34B H 0.5176 0.4337 0.2433 0.079 Uiso 1 1 calc R . .
H34C H 0.4785 0.3131 0.2363 0.079 Uiso 1 1 calc R . .
C35 C 0.72897(18) 0.6847(3) 0.35920(9) 0.0256(7) Uani 1 1 d . . .
C36 C 0.7284(2) 0.5550(3) 0.35883(11) 0.0332(8) Uani 1 1 d . . .
H36A H 0.7014 0.5270 0.3811 0.040 Uiso 1 1 calc R . .
H36B H 0.7803 0.5267 0.3592 0.040 Uiso 1 1 calc R . .
H36C H 0.7030 0.5281 0.3359 0.040 Uiso 1 1 calc R . .
C37 C 0.7641(2) 0.7288(4) 0.32241(10) 0.0380(9) Uani 1 1 d . . .
H37A H 0.7613 0.8118 0.3219 0.046 Uiso 1 1 calc R . .
H37B H 0.7366 0.6976 0.3008 0.046 Uiso 1 1 calc R . .
H37C H 0.8170 0.7050 0.3211 0.046 Uiso 1 1 calc R . .
C38 C 0.77716(19) 0.7257(4) 0.39251(11) 0.0349(9) Uani 1 1 d . . .
H38A H 0.7856 0.8076 0.3903 0.042 Uiso 1 1 calc R . .
H38B H 0.8258 0.6861 0.3922 0.042 Uiso 1 1 calc R . .
H38C H 0.7510 0.7094 0.4163 0.042 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
Ru1 0.01774(14) 0.02224(15) 0.02139(14) -0.00001(11) 0.00085(10) 0.00008(11)
O1 0.100(3) 0.156(5) 0.067(3) -0.045(3) -0.021(2) 0.050(3)
O2 0.054(2) 0.116(3) 0.0455(18) 0.022(2) 0.0003(16) 0.006(2)
N1 0.043(2) 0.042(2) 0.0405(18) 0.0114(16) -0.0037(16) -0.0046(16)
N2 0.0354(17) 0.0369(19) 0.0302(16) -0.0039(14) -0.0017(14) 0.0071(15)
N3 0.0129(12) 0.0277(15) 0.0238(13) -0.0005(12) 0.0032(11) 0.0019(11)
N4 0.0183(13) 0.0256(16) 0.0244(14) 0.0004(12) 0.0008(11) 0.0004(11)
N5 0.0278(15) 0.0231(15) 0.0203(13) 0.0022(11) 0.0001(12) -0.0012(12)
N6 0.0155(12) 0.0242(15) 0.0233(14) 0.0007(11) 0.0021(11) 0.0003(11)
C1 0.0286(18) 0.028(2) 0.0296(18) -0.0004(15) 0.0005(15) -0.0019(15)
C2 0.0216(16) 0.0257(19) 0.0253(17) 0.0046(14) -0.0010(14) 0.0046(14)
C3 0.0241(16) 0.029(2) 0.0311(18) 0.0073(15) 0.0011(15) 0.0039(15)
C4 0.0237(16) 0.030(2) 0.0335(19) 0.0055(15) -0.0027(16) 0.0048(14)
C5 0.0184(16) 0.031(2) 0.0291(17) -0.0022(14) -0.0028(14) 0.0014(14)
C6 0.0223(17) 0.0285(19) 0.0237(17) 0.0022(14) -0.0004(14) -0.0031(14)
C7 0.0231(17) 0.0238(18) 0.0203(15) -0.0011(13) 0.0034(14) -0.0014(13)
C8 0.0227(16) 0.0207(18) 0.0241(16) -0.0016(13) -0.0030(14) -0.0002(13)
C9 0.0219(16) 0.029(2) 0.0252(16) 0.0013(14) 0.0020(14) -0.0004(14)
C10 0.0276(17) 0.029(2) 0.0237(16) 0.0002(14) -0.0021(15) 0.0003(14)
C11 0.0250(17) 0.034(2) 0.0343(19) 0.0071(16) -0.0069(16) 0.0041(16)
C12 0.0178(16) 0.032(2) 0.0350(18) 0.0069(16) 0.0007(15) 0.0042(15)
C13 0.0183(16) 0.032(2) 0.039(2) 0.0004(16) 0.0012(15) 0.0003(14)
C14 0.0192(17) 0.046(3) 0.062(3) 0.012(2) 0.0005(18) 0.0043(17)
C15 0.0249(19) 0.048(3) 0.062(3) -0.011(2) -0.0043(19) 0.0005(18)
C16 0.0283(19) 0.056(3) 0.047(2) 0.004(2) 0.0087(19) 0.0006(19)
C17 0.0312(18) 0.027(2) 0.0258(17) 0.0022(14) -0.0017(15) 0.0001(15)
C18 0.067(3) 0.038(2) 0.035(2) 0.0091(18) -0.012(2) -0.018(2)
C19 0.075(3) 0.046(3) 0.031(2) 0.0079(19) 0.018(2) 0.016(2)
C20 0.043(2) 0.056(3) 0.041(2) 0.022(2) -0.0059(19) -0.002(2)
C21 0.0184(16) 0.035(2) 0.0292(17) -0.0010(15) -0.0067(14) -0.0008(15)
C22 0.0251(17) 0.042(2) 0.0306(18) -0.0056(17) -0.0083(16) -0.0057(16)
C23 0.0304(18) 0.029(2) 0.0252(17) -0.0023(14) -0.0022(15) -0.0031(15)
C24 0.0191(16) 0.033(2) 0.0264(17) -0.0011(15) -0.0001(14) -0.0016(14)
C25 0.0175(15) 0.0258(18) 0.0220(15) 0.0007(14) 0.0013(13) -0.0023(13)
C26 0.0175(15) 0.0242(18) 0.0196(15) 0.0010(13) 0.0028(13) -0.0019(13)
C27 0.0225(16) 0.0244(19) 0.0222(16) -0.0016(13) 0.0016(14) 0.0007(13)
C28 0.0219(16) 0.0217(17) 0.0234(15) 0.0034(13) -0.0013(14) -0.0016(14)
C29 0.0249(17) 0.030(2) 0.0277(17) -0.0039(14) -0.0024(15) -0.0039(14)
C30 0.0211(16) 0.031(2) 0.0242(16) -0.0069(14) -0.0007(14) -0.0035(14)
C31 0.035(2) 0.046(3) 0.034(2) -0.0165(18) -0.0033(17) 0.0003(18)
C32 0.080(4) 0.055(3) 0.078(4) -0.025(3) 0.003(3) -0.015(3)
C33 0.168(7) 0.063(4) 0.040(3) -0.019(3) -0.025(3) 0.031(4)
C34 0.065(3) 0.058(3) 0.073(3) -0.034(3) -0.021(3) 0.015(3)
C35 0.0210(16) 0.028(2) 0.0275(16) 0.0009(14) -0.0012(15) 0.0006(14)
C36 0.0265(18) 0.035(2) 0.038(2) 0.0015(17) -0.0021(17) 0.0054(16)
C37 0.031(2) 0.043(2) 0.040(2) 0.0053(18) 0.0079(18) 0.0057(18)
C38 0.0212(17) 0.039(2) 0.044(2) -0.0028(18) -0.0064(17) 0.0029(16)
_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 C2 1.997(4) . ?
Ru1 C1 2.003(4) . ?
Ru1 N6 2.070(3) . ?
Ru1 N3 2.077(2) . ?
Ru1 N4 2.097(3) . ?
Ru1 N5 2.099(3) . ?
N1 C1 1.145(5) . ?
N2 C2 1.147(4) . ?
N3 C3 1.331(4) . ?
N3 C7 1.355(4) . ?
N4 C12 1.340(4) . ?
N4 C8 1.356(4) . ?
N5 C21 1.351(4) . ?
N5 C25 1.363(4) . ?
N6 C30 1.344(4) . ?
N6 C26 1.356(4) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.399(5) . ?
C5 C13 1.540(4) . ?
C6 C7 1.397(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.486(4) . ?
C8 C9 1.375(5) . ?
C9 C10 1.394(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 C17 1.524(5) . ?
C11 C12 1.372(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.525(5) . ?
C13 C15 1.531(5) . ?
C13 C16 1.534(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.518(5) . ?
C17 C19 1.525(5) . ?
C17 C20 1.538(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.369(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(5) . ?
C23 C31 1.528(5) . ?
C24 C25 1.387(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.476(4) . ?
C26 C27 1.394(4) . ?
C27 C28 1.398(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(5) . ?
C28 C35 1.535(5) . ?
C29 C30 1.380(5) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C33 1.472(6) . ?
C31 C34 1.512(6) . ?
C31 C32 1.553(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.528(5) . ?
C35 C38 1.535(5) . ?
C35 C37 1.534(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
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
C2 Ru1 C1 94.65(14) . . ?
C2 Ru1 N6 94.19(12) . . ?
C1 Ru1 N6 93.80(12) . . ?
C2 Ru1 N3 92.02(12) . . ?
C1 Ru1 N3 93.15(12) . . ?
N6 Ru1 N3 170.27(11) . . ?
C2 Ru1 N4 87.27(12) . . ?
C1 Ru1 N4 170.71(12) . . ?
N6 Ru1 N4 95.12(10) . . ?
N3 Ru1 N4 77.69(10) . . ?
C2 Ru1 N5 171.51(12) . . ?
C1 Ru1 N5 89.05(13) . . ?
N6 Ru1 N5 77.92(10) . . ?
N3 Ru1 N5 95.40(10) . . ?
N4 Ru1 N5 90.29(11) . . ?
C3 N3 C7 118.1(3) . . ?
C3 N3 Ru1 125.8(2) . . ?
C7 N3 Ru1 116.0(2) . . ?
C12 N4 C8 117.8(3) . . ?
C12 N4 Ru1 126.1(2) . . ?
C8 N4 Ru1 115.9(2) . . ?
C21 N5 C25 117.6(3) . . ?
C21 N5 Ru1 126.9(2) . . ?
C25 N5 Ru1 115.5(2) . . ?
C30 N6 C26 117.4(3) . . ?
C30 N6 Ru1 125.9(2) . . ?
C26 N6 Ru1 116.4(2) . . ?
N1 C1 Ru1 172.9(3) . . ?
N2 C2 Ru1 173.3(3) . . ?
N3 C3 C4 123.1(3) . . ?
N3 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 116.3(3) . . ?
C4 C5 C13 123.0(3) . . ?
C6 C5 C13 120.7(3) . . ?
C7 C6 C5 120.9(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N3 C7 C6 121.3(3) . . ?
N3 C7 C8 114.8(3) . . ?
C6 C7 C8 123.8(3) . . ?
N4 C8 C9 121.9(3) . . ?
N4 C8 C7 114.4(3) . . ?
C9 C8 C7 123.2(3) . . ?
C8 C9 C10 120.9(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 116.1(3) . . ?
C9 C10 C17 120.5(3) . . ?
C11 C10 C17 123.3(3) . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
N4 C12 C11 122.8(3) . . ?
N4 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 C15 109.5(3) . . ?
C14 C13 C16 108.3(3) . . ?
C15 C13 C16 109.2(3) . . ?
C14 C13 C5 112.2(3) . . ?
C15 C13 C5 108.0(3) . . ?
C16 C13 C5 109.7(3) . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 110.2(3) . . ?
C18 C17 C19 109.8(3) . . ?
C10 C17 C19 107.9(3) . . ?
C18 C17 C20 108.5(3) . . ?
C10 C17 C20 112.3(3) . . ?
C19 C17 C20 108.3(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 122.9(3) . . ?
N5 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 116.4(3) . . ?
C24 C23 C31 122.5(3) . . ?
C22 C23 C31 121.0(3) . . ?
C25 C24 C23 121.0(3) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N5 C25 C24 121.4(3) . . ?
N5 C25 C26 114.7(3) . . ?
C24 C25 C26 123.8(3) . . ?
N6 C26 C27 121.4(3) . . ?
N6 C26 C25 115.1(3) . . ?
C27 C26 C25 123.5(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 115.7(3) . . ?
C29 C28 C35 123.2(3) . . ?
C27 C28 C35 121.1(3) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
N6 C30 C29 123.3(3) . . ?
N6 C30 H30 118.4 . . ?
C29 C30 H30 118.4 . . ?
C33 C31 C34 110.8(4) . . ?
C33 C31 C23 109.6(4) . . ?
C34 C31 C23 112.9(3) . . ?
C33 C31 C32 109.9(4) . . ?
C34 C31 C32 104.9(4) . . ?
C23 C31 C32 108.6(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C38 109.0(3) . . ?
C36 C35 C37 109.5(3) . . ?
C38 C35 C37 108.6(3) . . ?
C36 C35 C28 109.6(3) . . ?
C38 C35 C28 111.1(3) . . ?
C37 C35 C28 109.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ru1 N3 C3 85.9(3) . . . . ?
C1 Ru1 N3 C3 -8.9(3) . . . . ?
N6 Ru1 N3 C3 -144.4(5) . . . . ?
N4 Ru1 N3 C3 172.7(3) . . . . ?
N5 Ru1 N3 C3 -98.2(3) . . . . ?
C2 Ru1 N3 C7 -96.6(2) . . . . ?
C1 Ru1 N3 C7 168.6(2) . . . . ?
N6 Ru1 N3 C7 33.1(7) . . . . ?
N4 Ru1 N3 C7 -9.9(2) . . . . ?
N5 Ru1 N3 C7 79.2(2) . . . . ?
C2 Ru1 N4 C12 -75.8(3) . . . . ?
C1 Ru1 N4 C12 -178(11) . . . . ?
N6 Ru1 N4 C12 18.1(3) . . . . ?
N3 Ru1 N4 C12 -168.5(3) . . . . ?
N5 Ru1 N4 C12 96.0(3) . . . . ?
C2 Ru1 N4 C8 99.5(2) . . . . ?
C1 Ru1 N4 C8 -2.7(9) . . . . ?
N6 Ru1 N4 C8 -166.5(2) . . . . ?
N3 Ru1 N4 C8 6.8(2) . . . . ?
N5 Ru1 N4 C8 -88.6(2) . . . . ?
C2 Ru1 N5 C21 158.9(7) . . . . ?
C1 Ru1 N5 C21 -85.1(3) . . . . ?
N6 Ru1 N5 C21 -179.2(3) . . . . ?
N3 Ru1 N5 C21 8.0(3) . . . . ?
N4 Ru1 N5 C21 85.7(3) . . . . ?
C2 Ru1 N5 C25 -17.3(9) . . . . ?
C1 Ru1 N5 C25 98.7(2) . . . . ?
N6 Ru1 N5 C25 4.6(2) . . . . ?
N3 Ru1 N5 C25 -168.2(2) . . . . ?
N4 Ru1 N5 C25 -90.6(2) . . . . ?
C2 Ru1 N6 C30 -2.4(3) . . . . ?
C1 Ru1 N6 C30 92.5(3) . . . . ?
N3 Ru1 N6 C30 -132.0(6) . . . . ?
N4 Ru1 N6 C30 -90.0(3) . . . . ?
N5 Ru1 N6 C30 -179.2(3) . . . . ?
C2 Ru1 N6 C26 171.3(2) . . . . ?
C1 Ru1 N6 C26 -93.8(2) . . . . ?
N3 Ru1 N6 C26 41.7(7) . . . . ?
N4 Ru1 N6 C26 83.6(2) . . . . ?
N5 Ru1 N6 C26 -5.6(2) . . . . ?
C2 Ru1 C1 N1 -133(3) . . . . ?
N6 Ru1 C1 N1 133(3) . . . . ?
N3 Ru1 C1 N1 -40(3) . . . . ?
N4 Ru1 C1 N1 -31(3) . . . . ?
N5 Ru1 C1 N1 55(3) . . . . ?
C1 Ru1 C2 N2 -153(3) . . . . ?
N6 Ru1 C2 N2 -59(3) . . . . ?
N3 Ru1 C2 N2 114(3) . . . . ?
N4 Ru1 C2 N2 36(3) . . . . ?
N5 Ru1 C2 N2 -38(3) . . . . ?
C7 N3 C3 C4 -2.0(5) . . . . ?
Ru1 N3 C3 C4 175.4(3) . . . . ?
N3 C3 C4 C5 -2.1(5) . . . . ?
C3 C4 C5 C6 3.0(5) . . . . ?
C3 C4 C5 C13 -176.0(3) . . . . ?
C4 C5 C6 C7 -0.2(5) . . . . ?
C13 C5 C6 C7 178.9(3) . . . . ?
C3 N3 C7 C6 4.9(5) . . . . ?
Ru1 N3 C7 C6 -172.7(2) . . . . ?
C3 N3 C7 C8 -171.1(3) . . . . ?
Ru1 N3 C7 C8 11.2(3) . . . . ?
C5 C6 C7 N3 -3.9(5) . . . . ?
C5 C6 C7 C8 171.7(3) . . . . ?
C12 N4 C8 C9 0.9(5) . . . . ?
Ru1 N4 C8 C9 -174.9(3) . . . . ?
C12 N4 C8 C7 172.7(3) . . . . ?
Ru1 N4 C8 C7 -3.1(4) . . . . ?
N3 C7 C8 N4 -5.3(4) . . . . ?
C6 C7 C8 N4 178.8(3) . . . . ?
N3 C7 C8 C9 166.4(3) . . . . ?
C6 C7 C8 C9 -9.5(5) . . . . ?
N4 C8 C9 C10 2.1(5) . . . . ?
C7 C8 C9 C10 -169.0(3) . . . . ?
C8 C9 C10 C11 -3.6(5) . . . . ?
C8 C9 C10 C17 174.0(3) . . . . ?
C9 C10 C11 C12 2.2(5) . . . . ?
C17 C10 C11 C12 -175.2(3) . . . . ?
C8 N4 C12 C11 -2.2(5) . . . . ?
Ru1 N4 C12 C11 173.0(3) . . . . ?
C10 C11 C12 N4 0.7(6) . . . . ?
C4 C5 C13 C14 -7.7(5) . . . . ?
C6 C5 C13 C14 173.3(3) . . . . ?
C4 C5 C13 C15 113.0(4) . . . . ?
C6 C5 C13 C15 -66.0(4) . . . . ?
C4 C5 C13 C16 -128.0(4) . . . . ?
C6 C5 C13 C16 52.9(4) . . . . ?
C9 C10 C17 C18 61.8(4) . . . . ?
C11 C10 C17 C18 -120.8(4) . . . . ?
C9 C10 C17 C19 -58.0(4) . . . . ?
C11 C10 C17 C19 119.4(4) . . . . ?
C9 C10 C17 C20 -177.2(3) . . . . ?
C11 C10 C17 C20 0.2(5) . . . . ?
C25 N5 C21 C22 1.6(5) . . . . ?
Ru1 N5 C21 C22 -174.6(3) . . . . ?
N5 C21 C22 C23 1.2(6) . . . . ?
C21 C22 C23 C24 -3.3(5) . . . . ?
C21 C22 C23 C31 175.7(3) . . . . ?
C22 C23 C24 C25 2.8(5) . . . . ?
C31 C23 C24 C25 -176.1(3) . . . . ?
C21 N5 C25 C24 -2.0(5) . . . . ?
Ru1 N5 C25 C24 174.6(2) . . . . ?
C21 N5 C25 C26 -179.7(3) . . . . ?
Ru1 N5 C25 C26 -3.0(4) . . . . ?
C23 C24 C25 N5 -0.2(5) . . . . ?
C23 C24 C25 C26 177.2(3) . . . . ?
C30 N6 C26 C27 1.4(5) . . . . ?
Ru1 N6 C26 C27 -172.8(2) . . . . ?
C30 N6 C26 C25 179.9(3) . . . . ?
Ru1 N6 C26 C25 5.7(4) . . . . ?
N5 C25 C26 N6 -1.7(4) . . . . ?
C24 C25 C26 N6 -179.2(3) . . . . ?
N5 C25 C26 C27 176.8(3) . . . . ?
C24 C25 C26 C27 -0.7(5) . . . . ?
N6 C26 C27 C28 1.8(5) . . . . ?
C25 C26 C27 C28 -176.6(3) . . . . ?
C26 C27 C28 C29 -3.0(5) . . . . ?
C26 C27 C28 C35 177.5(3) . . . . ?
C27 C28 C29 C30 1.1(5) . . . . ?
C35 C28 C29 C30 -179.4(3) . . . . ?
C26 N6 C30 C29 -3.4(5) . . . . ?
Ru1 N6 C30 C29 170.2(3) . . . . ?
C28 C29 C30 N6 2.1(6) . . . . ?
C24 C23 C31 C33 -113.0(5) . . . . ?
C22 C23 C31 C33 68.0(5) . . . . ?
C24 C23 C31 C34 11.1(6) . . . . ?
C22 C23 C31 C34 -167.9(4) . . . . ?
C24 C23 C31 C32 126.9(4) . . . . ?
C22 C23 C31 C32 -52.0(5) . . . . ?
C29 C28 C35 C36 135.0(3) . . . . ?
C27 C28 C35 C36 -45.5(4) . . . . ?
C29 C28 C35 C38 14.6(5) . . . . ?
C27 C28 C35 C38 -165.9(3) . . . . ?
C29 C28 C35 C37 -105.1(4) . . . . ?
C27 C28 C35 C37 74.4(4) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.879
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.108


data_RudbbCNp20
_database_code_depnum_ccdc_archive 'CCDC 898462'
#TrackingRef '13563_web_deposit_cif_file_1_KazuteruShinozaki_1346135287.Rudbb2CN2 293K.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 N6 Ry, 2(H2 O)'
_chemical_formula_sum            'C38 H52 N6 O2 Ru'
_chemical_formula_weight         725.93
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'
_cell_length_a                   17.7803(6)
_cell_length_b                   11.8826(7)
_cell_length_c                   35.7471(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7552.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    35116
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.57
_exptl_crystal_description       columnar
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3056
_exptl_absorpt_coefficient_mu    0.455
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9146
_exptl_absorpt_correction_T_max  0.9559
_exptl_absorpt_process_details   NUMABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71423
_diffrn_reflns_av_R_equivalents  0.1105
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8639
_reflns_number_gt                5432
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'RAPID AUTO'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR2004
_computing_structure_refinement  SHELXL-97
_computing_molecular_graphics    'Ortep-3 for win'
_computing_publication_material  SHELXL-97
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0637P)^2^+0.9577P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8639
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.381549(13) 0.83301(2) 0.374993(8) 0.03420(11) Uani 1 1 d . . .
O1 O 0.4464(5) 1.0858(11) 0.5193(2) 0.355(7) Uani 1 1 d . . .
O2 O 0.3511(2) 1.0280(6) 0.23657(11) 0.164(2) Uani 1 1 d . . .
N1 N 0.37131(19) 1.0208(3) 0.31333(10) 0.0679(11) Uani 1 1 d . . .
N2 N 0.40685(18) 0.9938(3) 0.44354(9) 0.0543(8) Uani 1 1 d . . .
N3 N 0.26601(15) 0.8346(2) 0.38178(7) 0.0357(6) Uani 1 1 d . . .
N4 N 0.36486(14) 0.7056(2) 0.41468(8) 0.0358(6) Uani 1 1 d . . .
N5 N 0.38272(14) 0.7124(3) 0.33199(8) 0.0378(7) Uani 1 1 d . . .
N6 N 0.49538(14) 0.8031(2) 0.36845(7) 0.0334(6) Uani 1 1 d . . .
C1 C 0.37957(18) 0.9552(3) 0.33643(10) 0.0436(9) Uani 1 1 d . . .
C2 C 0.39567(18) 0.9400(3) 0.41763(10) 0.0404(8) Uani 1 1 d . . .
C3 C 0.21810(19) 0.9087(3) 0.36683(10) 0.0441(9) Uani 1 1 d . . .
H3 H 0.2379 0.9689 0.3534 0.053 Uiso 1 1 calc R . .
C4 C 0.1407(2) 0.9009(3) 0.37024(10) 0.0471(9) Uani 1 1 d . . .
H4 H 0.1102 0.9564 0.3599 0.056 Uiso 1 1 calc R . .
C5 C 0.10846(18) 0.8107(3) 0.38894(11) 0.0403(9) Uani 1 1 d . . .
C6 C 0.15834(17) 0.7356(3) 0.40504(9) 0.0383(8) Uani 1 1 d . . .
H6 H 0.1396 0.6743 0.4182 0.046 Uiso 1 1 calc R . .
C7 C 0.23568(17) 0.7493(3) 0.40204(9) 0.0340(8) Uani 1 1 d . . .
C8 C 0.29187(17) 0.6798(3) 0.42241(9) 0.0346(8) Uani 1 1 d . . .
C9 C 0.27318(18) 0.6042(3) 0.44972(9) 0.0386(8) Uani 1 1 d . . .
H9 H 0.2229 0.5862 0.4535 0.046 Uiso 1 1 calc R . .
C10 C 0.32801(18) 0.5535(3) 0.47197(9) 0.0403(8) Uani 1 1 d . . .
C11 C 0.4023(2) 0.5805(4) 0.46291(10) 0.0511(10) Uani 1 1 d . . .
H11 H 0.4414 0.5476 0.4762 0.061 Uiso 1 1 calc R . .
C12 C 0.41806(19) 0.6539(3) 0.43505(10) 0.0463(9) Uani 1 1 d . . .
H12 H 0.4682 0.6693 0.4298 0.056 Uiso 1 1 calc R . .
C13 C 0.02336(18) 0.7927(3) 0.39195(11) 0.0465(9) Uani 1 1 d . . .
C14 C -0.0207(2) 0.8950(4) 0.37749(13) 0.0699(13) Uani 1 1 d . . .
H14A H -0.0127 0.9029 0.3511 0.084 Uiso 1 1 calc R . .
H14B H -0.0036 0.9616 0.3901 0.084 Uiso 1 1 calc R . .
H14C H -0.0734 0.8844 0.3823 0.084 Uiso 1 1 calc R . .
C15 C 0.0030(2) 0.6893(4) 0.36924(15) 0.0738(15) Uani 1 1 d . . .
H15A H -0.0500 0.6752 0.3714 0.089 Uiso 1 1 calc R . .
H15B H 0.0304 0.6256 0.3785 0.089 Uiso 1 1 calc R . .
H15C H 0.0157 0.7017 0.3435 0.089 Uiso 1 1 calc R . .
C16 C 0.0016(2) 0.7730(4) 0.43267(12) 0.0694(13) Uani 1 1 d . . .
H16A H 0.0167 0.8365 0.4474 0.083 Uiso 1 1 calc R . .
H16B H 0.0262 0.7065 0.4417 0.083 Uiso 1 1 calc R . .
H16C H -0.0519 0.7636 0.4345 0.083 Uiso 1 1 calc R . .
C17 C 0.3062(2) 0.4785(3) 0.50451(9) 0.0440(9) Uani 1 1 d . . .
C18 C 0.2636(3) 0.3768(4) 0.49074(13) 0.0854(16) Uani 1 1 d . . .
H18A H 0.2963 0.3307 0.4759 0.102 Uiso 1 1 calc R . .
H18B H 0.2216 0.4009 0.4758 0.102 Uiso 1 1 calc R . .
H18C H 0.2457 0.3342 0.5118 0.102 Uiso 1 1 calc R . .
C19 C 0.2552(3) 0.5456(5) 0.53025(13) 0.101(2) Uani 1 1 d . . .
H19A H 0.2105 0.5669 0.5170 0.121 Uiso 1 1 calc R . .
H19B H 0.2810 0.6119 0.5386 0.121 Uiso 1 1 calc R . .
H19C H 0.2418 0.5003 0.5515 0.121 Uiso 1 1 calc R . .
C20 C 0.3749(2) 0.4376(5) 0.52671(14) 0.0875(17) Uani 1 1 d . . .
H20A H 0.4025 0.5013 0.5359 0.105 Uiso 1 1 calc R . .
H20B H 0.4067 0.3936 0.5107 0.105 Uiso 1 1 calc R . .
H20C H 0.3585 0.3923 0.5474 0.105 Uiso 1 1 calc R . .
C21 C 0.32273(19) 0.6700(3) 0.31372(10) 0.0469(9) Uani 1 1 d . . .
H21 H 0.2754 0.6991 0.3191 0.056 Uiso 1 1 calc R . .
C22 C 0.3282(2) 0.5863(4) 0.28762(11) 0.0534(10) Uani 1 1 d . . .
H22 H 0.2850 0.5600 0.2758 0.064 Uiso 1 1 calc R . .
C23 C 0.3975(2) 0.5403(3) 0.27854(10) 0.0474(9) Uani 1 1 d . . .
C24 C 0.45980(19) 0.5867(3) 0.29667(9) 0.0420(8) Uani 1 1 d . . .
H24 H 0.5077 0.5605 0.2909 0.050 Uiso 1 1 calc R . .
C25 C 0.45172(18) 0.6708(3) 0.32298(9) 0.0356(8) Uani 1 1 d . . .
C26 C 0.51492(16) 0.7201(3) 0.34391(9) 0.0338(7) Uani 1 1 d . . .
C27 C 0.58903(18) 0.6842(3) 0.34053(9) 0.0364(8) Uani 1 1 d . . .
H27 H 0.6008 0.6286 0.3232 0.044 Uiso 1 1 calc R . .
C28 C 0.64618(18) 0.7301(3) 0.36259(9) 0.0371(8) Uani 1 1 d . . .
C29 C 0.62510(19) 0.8153(3) 0.38639(11) 0.0427(9) Uani 1 1 d . . .
H29 H 0.6612 0.8502 0.4013 0.051 Uiso 1 1 calc R . .
C30 C 0.55096(18) 0.8499(3) 0.38849(10) 0.0430(9) Uani 1 1 d . . .
H30 H 0.5390 0.9087 0.4046 0.052 Uiso 1 1 calc R . .
C31 C 0.4050(2) 0.4437(4) 0.25081(11) 0.0652(12) Uani 1 1 d . . .
C32 C 0.3444(5) 0.3561(7) 0.2587(3) 0.211(6) Uani 1 1 d . . .
H32A H 0.3602 0.2844 0.2492 0.253 Uiso 1 1 calc R . .
H32B H 0.2984 0.3781 0.2467 0.253 Uiso 1 1 calc R . .
H32C H 0.3365 0.3506 0.2852 0.253 Uiso 1 1 calc R . .
C33 C 0.3993(7) 0.4850(7) 0.21344(16) 0.237(7) Uani 1 1 d . . .
H33A H 0.4363 0.5426 0.2095 0.284 Uiso 1 1 calc R . .
H33B H 0.3500 0.5156 0.2095 0.284 Uiso 1 1 calc R . .
H33C H 0.4078 0.4244 0.1962 0.284 Uiso 1 1 calc R . .
C34 C 0.4773(4) 0.3801(5) 0.25460(19) 0.121(2) Uani 1 1 d . . .
H34A H 0.5179 0.4250 0.2451 0.145 Uiso 1 1 calc R . .
H34B H 0.4742 0.3112 0.2407 0.145 Uiso 1 1 calc R . .
H34C H 0.4862 0.3634 0.2805 0.145 Uiso 1 1 calc R . .
C35 C 0.72729(18) 0.6867(3) 0.35978(10) 0.0405(8) Uani 1 1 d . . .
C36 C 0.7273(2) 0.5579(3) 0.35880(12) 0.0578(10) Uani 1 1 d . . .
H36A H 0.7782 0.5310 0.3591 0.069 Uiso 1 1 calc R . .
H36B H 0.7027 0.5325 0.3364 0.069 Uiso 1 1 calc R . .
H36C H 0.7011 0.5295 0.3803 0.069 Uiso 1 1 calc R . .
C37 C 0.7634(2) 0.7320(4) 0.32418(12) 0.0634(12) Uani 1 1 d . . .
H37A H 0.8152 0.7095 0.3233 0.076 Uiso 1 1 calc R . .
H37B H 0.7603 0.8126 0.3240 0.076 Uiso 1 1 calc R . .
H37C H 0.7374 0.7024 0.3028 0.076 Uiso 1 1 calc R . .
C38 C 0.7745(2) 0.7261(4) 0.39308(12) 0.0599(11) Uani 1 1 d . . .
H38A H 0.7820 0.8060 0.3915 0.072 Uiso 1 1 calc R . .
H38B H 0.8224 0.6888 0.3927 0.072 Uiso 1 1 calc R . .
H38C H 0.7488 0.7083 0.4159 0.072 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
Ru1 0.02523(15) 0.03823(19) 0.03914(17) 0.00019(12) 0.00207(11) 0.00053(11)
O1 0.253(9) 0.616(19) 0.196(7) -0.158(11) -0.072(7) 0.147(12)
O2 0.095(3) 0.305(8) 0.092(3) 0.068(4) 0.003(2) 0.014(4)
N1 0.063(2) 0.073(3) 0.068(2) 0.028(2) 0.0007(18) -0.0019(19)
N2 0.0550(19) 0.053(2) 0.0554(19) -0.0114(18) 0.0028(16) 0.0065(17)
N3 0.0236(13) 0.0443(18) 0.0392(15) 0.0013(13) 0.0029(12) 0.0019(12)
N4 0.0269(13) 0.0385(17) 0.0421(16) 0.0027(13) 0.0014(12) 0.0037(12)
N5 0.0341(15) 0.0408(18) 0.0386(16) -0.0025(13) -0.0004(12) -0.0027(13)
N6 0.0224(13) 0.0397(17) 0.0381(15) -0.0012(12) 0.0004(11) 0.0014(11)
C1 0.0342(18) 0.050(2) 0.047(2) 0.0023(18) 0.0052(15) -0.0047(16)
C2 0.0304(17) 0.040(2) 0.051(2) 0.0009(18) 0.0064(16) 0.0059(15)
C3 0.0338(18) 0.044(2) 0.055(2) 0.0111(17) 0.0030(16) 0.0064(16)
C4 0.0339(17) 0.049(2) 0.058(2) 0.0109(18) -0.0025(17) 0.0093(17)
C5 0.0285(17) 0.045(2) 0.047(2) -0.0043(16) -0.0005(15) 0.0003(15)
C6 0.0319(17) 0.038(2) 0.045(2) 0.0040(16) -0.0011(15) -0.0019(15)
C7 0.0290(16) 0.036(2) 0.0375(17) -0.0007(14) 0.0004(14) 0.0024(14)
C8 0.0286(16) 0.039(2) 0.0365(17) -0.0043(15) -0.0044(14) 0.0005(14)
C9 0.0318(17) 0.042(2) 0.0422(18) 0.0022(16) 0.0022(15) -0.0022(15)
C10 0.0369(18) 0.044(2) 0.0401(19) 0.0004(16) -0.0026(15) 0.0035(16)
C11 0.0373(19) 0.062(3) 0.054(2) 0.010(2) -0.0111(17) 0.0032(18)
C12 0.0283(18) 0.055(3) 0.056(2) 0.0113(19) 0.0023(17) 0.0054(16)
C13 0.0281(17) 0.047(2) 0.065(2) -0.0020(19) -0.0015(17) 0.0058(16)
C14 0.0275(19) 0.074(3) 0.108(4) 0.011(3) 0.003(2) 0.010(2)
C15 0.036(2) 0.081(4) 0.104(4) -0.019(3) -0.003(2) -0.002(2)
C16 0.038(2) 0.094(4) 0.076(3) 0.008(3) 0.015(2) 0.006(2)
C17 0.046(2) 0.044(2) 0.0427(19) 0.0038(16) -0.0028(16) 0.0021(17)
C18 0.120(4) 0.071(3) 0.066(3) 0.015(3) -0.019(3) -0.034(3)
C19 0.160(6) 0.083(4) 0.059(3) 0.015(3) 0.042(3) 0.034(4)
C20 0.070(3) 0.119(5) 0.073(3) 0.044(3) -0.013(2) -0.010(3)
C21 0.0284(17) 0.061(3) 0.051(2) -0.0045(19) -0.0075(16) -0.0009(17)
C22 0.040(2) 0.065(3) 0.055(2) -0.009(2) -0.0099(18) -0.0092(19)
C23 0.046(2) 0.054(3) 0.043(2) -0.0060(17) -0.0039(17) -0.0058(18)
C24 0.0354(18) 0.052(2) 0.0388(18) -0.0053(17) -0.0007(15) -0.0017(17)
C25 0.0292(16) 0.042(2) 0.0360(17) 0.0001(15) 0.0013(14) -0.0034(14)
C26 0.0280(16) 0.039(2) 0.0345(17) 0.0002(15) 0.0008(14) -0.0022(15)
C27 0.0303(16) 0.042(2) 0.0374(18) -0.0031(15) 0.0014(15) 0.0001(15)
C28 0.0301(16) 0.042(2) 0.0389(18) 0.0036(16) 0.0008(15) -0.0033(16)
C29 0.0352(19) 0.046(2) 0.047(2) -0.0112(17) -0.0050(15) -0.0049(16)
C30 0.0299(18) 0.051(2) 0.048(2) -0.0123(17) 0.0004(16) -0.0022(16)
C31 0.055(2) 0.085(4) 0.056(2) -0.030(2) -0.007(2) -0.004(2)
C32 0.142(7) 0.196(9) 0.294(12) -0.183(9) 0.078(8) -0.085(7)
C33 0.501(18) 0.159(8) 0.051(3) -0.035(4) -0.054(6) 0.182(10)
C34 0.138(5) 0.093(5) 0.132(5) -0.070(4) -0.047(4) 0.041(4)
C35 0.0293(17) 0.048(2) 0.0443(19) 0.0027(17) -0.0011(15) 0.0019(15)
C36 0.048(2) 0.051(3) 0.074(3) 0.004(2) -0.005(2) 0.0110(19)
C37 0.044(2) 0.075(3) 0.070(3) 0.015(2) 0.017(2) 0.012(2)
C38 0.0326(19) 0.078(3) 0.069(3) -0.007(2) -0.0109(19) 0.005(2)
_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 C2 2.000(4) . ?
Ru1 C1 2.003(4) . ?
Ru1 N6 2.068(3) . ?
Ru1 N3 2.069(3) . ?
Ru1 N4 2.096(3) . ?
Ru1 N5 2.102(3) . ?
N1 C1 1.145(5) . ?
N2 C2 1.143(4) . ?
N3 C3 1.337(4) . ?
N3 C7 1.357(4) . ?
N4 C12 1.342(4) . ?
N4 C8 1.362(4) . ?
N5 C21 1.348(4) . ?
N5 C25 1.361(4) . ?
N6 C30 1.341(4) . ?
N6 C26 1.365(4) . ?
C3 C4 1.385(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(5) . ?
C5 C13 1.532(4) . ?
C6 C7 1.389(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.487(4) . ?
C8 C9 1.368(5) . ?
C9 C10 1.395(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.397(5) . ?
C10 C17 1.516(5) . ?
C11 C12 1.353(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C15 1.517(6) . ?
C13 C16 1.524(6) . ?
C13 C14 1.535(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.509(6) . ?
C17 C19 1.518(6) . ?
C17 C20 1.536(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.367(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.386(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(5) . ?
C23 C31 1.523(5) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.471(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.397(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.375(5) . ?
C28 C35 1.535(5) . ?
C29 C30 1.383(5) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C33 1.426(7) . ?
C31 C34 1.497(6) . ?
C31 C32 1.525(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C37 1.524(5) . ?
C35 C36 1.530(5) . ?
C35 C38 1.530(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 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
C2 Ru1 C1 93.79(15) . . ?
C2 Ru1 N6 94.16(12) . . ?
C1 Ru1 N6 93.66(12) . . ?
C2 Ru1 N3 91.69(12) . . ?
C1 Ru1 N3 93.25(12) . . ?
N6 Ru1 N3 170.63(12) . . ?
C2 Ru1 N4 87.77(13) . . ?
C1 Ru1 N4 170.85(12) . . ?
N6 Ru1 N4 95.22(10) . . ?
N3 Ru1 N4 77.68(10) . . ?
C2 Ru1 N5 171.61(12) . . ?
C1 Ru1 N5 89.49(14) . . ?
N6 Ru1 N5 77.90(10) . . ?
N3 Ru1 N5 95.85(10) . . ?
N4 Ru1 N5 90.22(12) . . ?
C3 N3 C7 116.9(3) . . ?
C3 N3 Ru1 126.3(2) . . ?
C7 N3 Ru1 116.8(2) . . ?
C12 N4 C8 117.3(3) . . ?
C12 N4 Ru1 126.7(2) . . ?
C8 N4 Ru1 115.8(2) . . ?
C21 N5 C25 117.6(3) . . ?
C21 N5 Ru1 127.0(2) . . ?
C25 N5 Ru1 115.4(2) . . ?
C30 N6 C26 117.1(3) . . ?
C30 N6 Ru1 126.1(2) . . ?
C26 N6 Ru1 116.5(2) . . ?
N1 C1 Ru1 172.9(3) . . ?
N2 C2 Ru1 174.1(3) . . ?
N3 C3 C4 123.6(3) . . ?
N3 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
C3 C4 C5 120.3(3) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 115.7(3) . . ?
C6 C5 C13 120.9(3) . . ?
C4 C5 C13 123.3(3) . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
N3 C7 C6 121.5(3) . . ?
N3 C7 C8 114.1(3) . . ?
C6 C7 C8 124.2(3) . . ?
N4 C8 C9 121.6(3) . . ?
N4 C8 C7 114.6(3) . . ?
C9 C8 C7 123.5(3) . . ?
C8 C9 C10 121.4(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C11 115.4(3) . . ?
C9 C10 C17 120.8(3) . . ?
C11 C10 C17 123.7(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
N4 C12 C11 123.2(3) . . ?
N4 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
C15 C13 C16 109.0(4) . . ?
C15 C13 C5 108.1(3) . . ?
C16 C13 C5 109.8(3) . . ?
C15 C13 C14 109.8(3) . . ?
C16 C13 C14 108.3(3) . . ?
C5 C13 C14 111.7(3) . . ?
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 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C10 110.4(3) . . ?
C18 C17 C19 108.5(4) . . ?
C10 C17 C19 108.0(3) . . ?
C18 C17 C20 108.3(4) . . ?
C10 C17 C20 112.3(3) . . ?
C19 C17 C20 109.2(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 C22 123.1(3) . . ?
N5 C21 H21 118.5 . . ?
C22 C21 H21 118.5 . . ?
C21 C22 C23 120.7(3) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 116.1(3) . . ?
C22 C23 C31 121.9(3) . . ?
C24 C23 C31 122.0(3) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
N5 C25 C24 121.2(3) . . ?
N5 C25 C26 115.1(3) . . ?
C24 C25 C26 123.7(3) . . ?
N6 C26 C27 121.2(3) . . ?
N6 C26 C25 114.8(3) . . ?
C27 C26 C25 123.9(3) . . ?
C26 C27 C28 121.4(3) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
C29 C28 C27 116.0(3) . . ?
C29 C28 C35 123.0(3) . . ?
C27 C28 C35 121.0(3) . . ?
C28 C29 C30 120.8(3) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
N6 C30 C29 123.4(3) . . ?
N6 C30 H30 118.3 . . ?
C29 C30 H30 118.3 . . ?
C33 C31 C34 108.6(6) . . ?
C33 C31 C23 110.1(5) . . ?
C34 C31 C23 113.4(4) . . ?
C33 C31 C32 111.0(7) . . ?
C34 C31 C32 104.2(6) . . ?
C23 C31 C32 109.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 C35 C36 109.5(3) . . ?
C37 C35 C38 108.1(3) . . ?
C36 C35 C38 108.9(3) . . ?
C37 C35 C28 109.4(3) . . ?
C36 C35 C28 109.7(3) . . ?
C38 C35 C28 111.2(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 Ru1 N3 C3 86.3(3) . . . . ?
C1 Ru1 N3 C3 -7.6(3) . . . . ?
N6 Ru1 N3 C3 -145.0(6) . . . . ?
N4 Ru1 N3 C3 173.7(3) . . . . ?
N5 Ru1 N3 C3 -97.4(3) . . . . ?
C2 Ru1 N3 C7 -96.7(2) . . . . ?
C1 Ru1 N3 C7 169.4(2) . . . . ?
N6 Ru1 N3 C7 31.9(7) . . . . ?
N4 Ru1 N3 C7 -9.4(2) . . . . ?
N5 Ru1 N3 C7 79.6(2) . . . . ?
C2 Ru1 N4 C12 -76.4(3) . . . . ?
C1 Ru1 N4 C12 -176.4(8) . . . . ?
N6 Ru1 N4 C12 17.5(3) . . . . ?
N3 Ru1 N4 C12 -168.7(3) . . . . ?
N5 Ru1 N4 C12 95.4(3) . . . . ?
C2 Ru1 N4 C8 98.0(2) . . . . ?
C1 Ru1 N4 C8 -2.0(9) . . . . ?
N6 Ru1 N4 C8 -168.0(2) . . . . ?
N3 Ru1 N4 C8 5.8(2) . . . . ?
N5 Ru1 N4 C8 -90.2(2) . . . . ?
C2 Ru1 N5 C21 162.1(8) . . . . ?
C1 Ru1 N5 C21 -84.9(3) . . . . ?
N6 Ru1 N5 C21 -178.8(3) . . . . ?
N3 Ru1 N5 C21 8.3(3) . . . . ?
N4 Ru1 N5 C21 86.0(3) . . . . ?
C2 Ru1 N5 C25 -15.4(10) . . . . ?
C1 Ru1 N5 C25 97.6(3) . . . . ?
N6 Ru1 N5 C25 3.8(2) . . . . ?
N3 Ru1 N5 C25 -169.1(2) . . . . ?
N4 Ru1 N5 C25 -91.5(2) . . . . ?
C2 Ru1 N6 C30 -1.1(3) . . . . ?
C1 Ru1 N6 C30 93.0(3) . . . . ?
N3 Ru1 N6 C30 -129.5(6) . . . . ?
N4 Ru1 N6 C30 -89.2(3) . . . . ?
N5 Ru1 N6 C30 -178.3(3) . . . . ?
C2 Ru1 N6 C26 172.2(2) . . . . ?
C1 Ru1 N6 C26 -93.7(3) . . . . ?
N3 Ru1 N6 C26 43.7(7) . . . . ?
N4 Ru1 N6 C26 84.1(2) . . . . ?
N5 Ru1 N6 C26 -5.0(2) . . . . ?
C2 Ru1 C1 N1 -123(3) . . . . ?
N6 Ru1 C1 N1 142(3) . . . . ?
N3 Ru1 C1 N1 -31(3) . . . . ?
N4 Ru1 C1 N1 -24(4) . . . . ?
N5 Ru1 C1 N1 65(3) . . . . ?
C1 Ru1 C2 N2 -152(3) . . . . ?
N6 Ru1 C2 N2 -58(3) . . . . ?
N3 Ru1 C2 N2 115(3) . . . . ?
N4 Ru1 C2 N2 38(3) . . . . ?
N5 Ru1 C2 N2 -39(4) . . . . ?
C7 N3 C3 C4 -1.6(5) . . . . ?
Ru1 N3 C3 C4 175.3(3) . . . . ?
N3 C3 C4 C5 -2.2(6) . . . . ?
C3 C4 C5 C6 3.4(5) . . . . ?
C3 C4 C5 C13 -176.4(4) . . . . ?
C4 C5 C6 C7 -1.0(5) . . . . ?
C13 C5 C6 C7 178.8(3) . . . . ?
C3 N3 C7 C6 4.1(5) . . . . ?
Ru1 N3 C7 C6 -173.2(3) . . . . ?
C3 N3 C7 C8 -171.5(3) . . . . ?
Ru1 N3 C7 C8 11.2(4) . . . . ?
C5 C6 C7 N3 -2.8(5) . . . . ?
C5 C6 C7 C8 172.3(3) . . . . ?
C12 N4 C8 C9 -0.2(5) . . . . ?
Ru1 N4 C8 C9 -175.1(3) . . . . ?
C12 N4 C8 C7 173.2(3) . . . . ?
Ru1 N4 C8 C7 -1.7(4) . . . . ?
N3 C7 C8 N4 -6.1(4) . . . . ?
C6 C7 C8 N4 178.4(3) . . . . ?
N3 C7 C8 C9 167.2(3) . . . . ?
C6 C7 C8 C9 -8.3(5) . . . . ?
N4 C8 C9 C10 2.7(5) . . . . ?
C7 C8 C9 C10 -170.1(3) . . . . ?
C8 C9 C10 C11 -3.5(5) . . . . ?
C8 C9 C10 C17 174.1(3) . . . . ?
C9 C10 C11 C12 2.0(6) . . . . ?
C17 C10 C11 C12 -175.5(4) . . . . ?
C8 N4 C12 C11 -1.4(6) . . . . ?
Ru1 N4 C12 C11 172.9(3) . . . . ?
C10 C11 C12 N4 0.4(6) . . . . ?
C6 C5 C13 C15 -67.9(5) . . . . ?
C4 C5 C13 C15 111.9(4) . . . . ?
C6 C5 C13 C16 51.0(5) . . . . ?
C4 C5 C13 C16 -129.3(4) . . . . ?
C6 C5 C13 C14 171.1(4) . . . . ?
C4 C5 C13 C14 -9.1(5) . . . . ?
C9 C10 C17 C18 62.6(5) . . . . ?
C11 C10 C17 C18 -120.0(4) . . . . ?
C9 C10 C17 C19 -55.9(5) . . . . ?
C11 C10 C17 C19 121.5(4) . . . . ?
C9 C10 C17 C20 -176.4(4) . . . . ?
C11 C10 C17 C20 1.0(5) . . . . ?
C25 N5 C21 C22 1.7(6) . . . . ?
Ru1 N5 C21 C22 -175.7(3) . . . . ?
N5 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.8(6) . . . . ?
C21 C22 C23 C31 177.4(4) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C31 C23 C24 C25 -177.0(4) . . . . ?
C21 N5 C25 C24 -1.3(5) . . . . ?
Ru1 N5 C25 C24 176.4(3) . . . . ?
C21 N5 C25 C26 -179.8(3) . . . . ?
Ru1 N5 C25 C26 -2.1(4) . . . . ?
C23 C24 C25 N5 -0.7(5) . . . . ?
C23 C24 C25 C26 177.7(3) . . . . ?
C30 N6 C26 C27 1.3(5) . . . . ?
Ru1 N6 C26 C27 -172.6(2) . . . . ?
C30 N6 C26 C25 179.4(3) . . . . ?
Ru1 N6 C26 C25 5.5(4) . . . . ?
N5 C25 C26 N6 -2.1(4) . . . . ?
C24 C25 C26 N6 179.4(3) . . . . ?
N5 C25 C26 C27 175.8(3) . . . . ?
C24 C25 C26 C27 -2.6(5) . . . . ?
N6 C26 C27 C28 1.3(5) . . . . ?
C25 C26 C27 C28 -176.5(3) . . . . ?
C26 C27 C28 C29 -2.7(5) . . . . ?
C26 C27 C28 C35 177.5(3) . . . . ?
C27 C28 C29 C30 1.6(5) . . . . ?
C35 C28 C29 C30 -178.6(3) . . . . ?
C26 N6 C30 C29 -2.5(5) . . . . ?
Ru1 N6 C30 C29 170.8(3) . . . . ?
C28 C29 C30 N6 1.0(6) . . . . ?
C22 C23 C31 C33 78.4(7) . . . . ?
C24 C23 C31 C33 -102.5(7) . . . . ?
C22 C23 C31 C34 -159.7(5) . . . . ?
C24 C23 C31 C34 19.4(7) . . . . ?
C22 C23 C31 C32 -43.9(7) . . . . ?
C24 C23 C31 C32 135.3(6) . . . . ?
C29 C28 C35 C37 -103.9(4) . . . . ?
C27 C28 C35 C37 75.8(4) . . . . ?
C29 C28 C35 C36 135.9(4) . . . . ?
C27 C28 C35 C36 -44.4(4) . . . . ?
C29 C28 C35 C38 15.4(5) . . . . ?
C27 C28 C35 C38 -164.9(3) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.088