# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  from this site to visualise CIF-encoded structures and 
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data_bid006_0m

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C30 H37 Cl4 N3 Ru'
_chemical_formula_weight         682.50

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   26.7702(11)
_cell_length_b                   12.8893(4)
_cell_length_c                   20.4331(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.493(2)
_cell_angle_gamma                90.00
_cell_volume                     6364.0(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9994
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.53

_exptl_crystal_description       bLOCK
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2800
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28416
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         27.55
_reflns_number_total             7329
_reflns_number_gt                5493
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0542P)²+20.9405P] where P=(Fo²+2Fc²)/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         7329
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1226
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.000
_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 0.218078(12) 0.24120(2) 0.320319(14) 0.02534(10) Uani 1 1 d . . .
Cl1 Cl 0.21190(4) 0.07751(7) 0.25966(5) 0.0389(2) Uani 1 1 d . . .
Cl2 Cl 0.29489(4) 0.16024(7) 0.42315(4) 0.0304(2) Uani 1 1 d . . .
Cl3 Cl 0.04836(9) 0.18850(17) 0.43212(12) 0.1071(6) Uani 1 1 d . . .
Cl4 Cl 0.02874(14) 0.3860(2) 0.3631(2) 0.232(2) Uani 1 1 d . . .
N1 N 0.31843(13) 0.3029(2) 0.28426(15) 0.0323(7) Uani 1 1 d . . .
N2 N 0.33157(13) 0.3385(3) 0.23221(16) 0.0372(8) Uani 1 1 d . . .
N3 N 0.28326(13) 0.3442(2) 0.17574(15) 0.0308(7) Uani 1 1 d . . .
C23 C 0.12879(18) 0.2265(4) 0.2997(2) 0.0496(11) Uani 1 1 d . . .
C24 C 0.16117(17) 0.2353(3) 0.3751(2) 0.0411(10) Uani 1 1 d . . .
H24A H 0.1635 0.1746 0.4067 0.049 Uiso 1 1 calc R . .
C25 C 0.20001(17) 0.3158(3) 0.40355(19) 0.0359(9) Uani 1 1 d . . .
H25A H 0.2281 0.3104 0.4551 0.043 Uiso 1 1 calc R . .
C20 C 0.20689(18) 0.3949(3) 0.35974(19) 0.0359(9) Uani 1 1 d . . .
C26 C 0.2461(2) 0.4847(3) 0.3904(2) 0.0496(12) Uani 1 1 d . . .
H26A H 0.2606 0.5039 0.3545 0.059 Uiso 1 1 calc R . .
C27 C 0.2952(2) 0.4608(3) 0.4617(2) 0.0516(12) Uani 1 1 d . . .
H27A H 0.3152 0.4008 0.4556 0.077 Uiso 1 1 calc R . .
H27B H 0.2821 0.4452 0.4987 0.077 Uiso 1 1 calc R . .
H27C H 0.3199 0.5210 0.4770 0.077 Uiso 1 1 calc R . .
C28 C 0.2146(3) 0.5786(4) 0.4000(3) 0.0765(19) Uani 1 1 d . . .
H28A H 0.1828 0.5939 0.3539 0.115 Uiso 1 1 calc R . .
H28B H 0.2393 0.6389 0.4153 0.115 Uiso 1 1 calc R . .
H28C H 0.2016 0.5630 0.4371 0.115 Uiso 1 1 calc R . .
C21 C 0.17386(18) 0.3846(3) 0.2838(2) 0.0397(10) Uani 1 1 d . . .
H21A H 0.1827 0.4293 0.2501 0.048 Uiso 1 1 calc R . .
C22 C 0.13583(18) 0.3033(4) 0.2543(2) 0.0456(11) Uani 1 1 d . . .
H22A H 0.1189 0.2918 0.2007 0.055 Uiso 1 1 calc R . .
C29 C 0.0898(2) 0.1370(5) 0.2680(3) 0.0747(17) Uani 1 1 d . . .
H29A H 0.0536 0.1544 0.2661 0.112 Uiso 1 1 calc R . .
H29B H 0.1046 0.0754 0.2984 0.112 Uiso 1 1 calc R . .
H29C H 0.0859 0.1228 0.2189 0.112 Uiso 1 1 calc R . .
C1 C 0.26323(15) 0.2868(3) 0.26375(17) 0.0257(7) Uani 1 1 d . . .
C10 C 0.36481(18) 0.2898(5) 0.3576(2) 0.0614(14) Uani 1 1 d . . .
H10A H 0.3606 0.2224 0.3780 0.074 Uiso 1 1 calc R . .
H10B H 0.3628 0.3454 0.3898 0.074 Uiso 1 1 calc R . .
C11 C 0.42039(16) 0.2933(3) 0.35624(19) 0.0386(9) Uani 1 1 d . . .
C12 C 0.4518(2) 0.3839(4) 0.3766(2) 0.0489(11) Uani 1 1 d . . .
C13 C 0.5023(2) 0.3873(4) 0.3756(2) 0.0595(14) Uani 1 1 d . . .
H13A H 0.5234 0.4494 0.3897 0.071 Uiso 1 1 calc R . .
C14 C 0.52334(19) 0.3040(6) 0.3550(2) 0.0649(16) Uani 1 1 d . . .
C15 C 0.4924(2) 0.2132(5) 0.3348(2) 0.0585(13) Uani 1 1 d . . .
H15A H 0.5069 0.1546 0.3207 0.070 Uiso 1 1 calc R . .
C16 C 0.44046(19) 0.2062(3) 0.3350(2) 0.0455(10) Uani 1 1 d . . .
C19 C 0.4068(3) 0.1085(4) 0.3116(3) 0.084(2) Uani 1 1 d . . .
H19A H 0.4275 0.0562 0.2985 0.126 Uiso 1 1 calc R . .
H19B H 0.3718 0.1233 0.2695 0.126 Uiso 1 1 calc R . .
H19C H 0.3993 0.0824 0.3514 0.126 Uiso 1 1 calc R . .
C18 C 0.5800(2) 0.3062(9) 0.3543(4) 0.131(4) Uani 1 1 d . . .
H18A H 0.5967 0.3748 0.3697 0.196 Uiso 1 1 calc R . .
H18B H 0.5759 0.2919 0.3051 0.196 Uiso 1 1 calc R . .
H18C H 0.6038 0.2534 0.3876 0.196 Uiso 1 1 calc R . .
C17 C 0.4310(3) 0.4798(5) 0.3998(3) 0.087(2) Uani 1 1 d . . .
H17A H 0.4588 0.5351 0.4119 0.130 Uiso 1 1 calc R . .
H17B H 0.4246 0.4637 0.4423 0.130 Uiso 1 1 calc R . .
H17C H 0.3964 0.5029 0.3600 0.130 Uiso 1 1 calc R . .
C2 C 0.24065(15) 0.3141(2) 0.19038(18) 0.0259(7) Uani 1 1 d . . .
C4 C 0.18358(16) 0.3178(3) 0.13272(17) 0.0296(8) Uani 1 1 d . . .
C5 C 0.15365(19) 0.2273(3) 0.1040(2) 0.0408(10) Uani 1 1 d . . .
H5A H 0.1698 0.1616 0.1223 0.049 Uiso 1 1 calc R . .
C6 C 0.1006(2) 0.2325(4) 0.0492(2) 0.0563(13) Uani 1 1 d . . .
H6A H 0.0806 0.1704 0.0296 0.068 Uiso 1 1 calc R . .
C7 C 0.0765(2) 0.3273(4) 0.0227(2) 0.0584(13) Uani 1 1 d . . .
H7A H 0.0398 0.3305 -0.0146 0.070 Uiso 1 1 calc R . .
C8 C 0.1058(2) 0.4175(4) 0.0506(2) 0.0511(11) Uani 1 1 d . . .
H8A H 0.0894 0.4828 0.0320 0.061 Uiso 1 1 calc R . .
C9 C 0.15956(17) 0.4132(3) 0.10586(19) 0.0356(9) Uani 1 1 d . . .
H9A H 0.1796 0.4754 0.1250 0.043 Uiso 1 1 calc R . .
C3 C 0.28090(18) 0.3892(3) 0.1089(2) 0.0401(9) Uani 1 1 d . . .
H3A H 0.3185 0.4031 0.1146 0.060 Uiso 1 1 calc R . .
H3B H 0.2599 0.4542 0.0985 0.060 Uiso 1 1 calc R . .
H3C H 0.2626 0.3405 0.0688 0.060 Uiso 1 1 calc R . .
C30 C 0.0581(3) 0.3159(5) 0.4436(4) 0.096(2) Uani 1 1 d . . .
H30A H 0.0983 0.3302 0.4675 0.116 Uiso 1 1 calc R . .
H30B H 0.0420 0.3404 0.4763 0.116 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.084(3) . ?
Ru1 C21 2.148(4) . ?
Ru1 C22 2.180(4) . ?
Ru1 C25 2.182(3) . ?
Ru1 C20 2.207(3) . ?
Ru1 C24 2.246(4) . ?
Ru1 C23 2.249(4) . ?
Ru1 Cl1 2.4163(9) . ?
Ru1 Cl2 2.4522(9) . ?
Cl3 C30 1.664(7) . ?
Cl4 C30 1.738(8) . ?
N1 N2 1.337(4) . ?
N1 C1 1.367(5) . ?
N1 C10 1.488(5) . ?
N2 N3 1.313(4) . ?
N3 C2 1.354(4) . ?
N3 C3 1.460(4) . ?
C23 C24 1.410(6) . ?
C23 C22 1.424(6) . ?
C23 C29 1.502(7) . ?
C24 C25 1.406(6) . ?
C24 H24A 1.0000 . ?
C25 C20 1.420(5) . ?
C25 H25A 1.0000 . ?
C20 C21 1.423(5) . ?
C20 C26 1.506(6) . ?
C26 C27 1.515(6) . ?
C26 C28 1.536(6) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C21 C22 1.403(6) . ?
C21 H21A 1.0000 . ?
C22 H22A 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C1 C2 1.399(4) . ?
C10 C11 1.501(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.392(6) . ?
C11 C12 1.393(6) . ?
C12 C13 1.361(7) . ?
C12 C17 1.512(7) . ?
C13 C14 1.360(8) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(8) . ?
C14 C18 1.522(7) . ?
C15 C16 1.394(7) . ?
C15 H15A 0.9500 . ?
C16 C19 1.501(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C4 1.475(5) . ?
C4 C9 1.387(5) . ?
C4 C5 1.394(5) . ?
C5 C6 1.381(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C21 85.95(14) . . ?
C1 Ru1 C22 103.04(15) . . ?
C21 Ru1 C22 37.82(17) . . ?
C1 Ru1 C25 133.17(14) . . ?
C21 Ru1 C25 67.51(13) . . ?
C22 Ru1 C25 79.44(15) . . ?
C1 Ru1 C20 98.73(13) . . ?
C21 Ru1 C20 38.12(14) . . ?
C22 Ru1 C20 68.68(16) . . ?
C25 Ru1 C20 37.75(14) . . ?
C1 Ru1 C24 164.85(14) . . ?
C21 Ru1 C24 79.14(15) . . ?
C22 Ru1 C24 66.41(15) . . ?
C25 Ru1 C24 36.98(15) . . ?
C20 Ru1 C24 67.72(15) . . ?
C1 Ru1 C23 137.98(15) . . ?
C21 Ru1 C23 67.99(18) . . ?
C22 Ru1 C23 37.46(17) . . ?
C25 Ru1 C23 66.99(16) . . ?
C20 Ru1 C23 81.03(17) . . ?
C24 Ru1 C23 36.56(15) . . ?
C1 Ru1 Cl1 83.66(9) . . ?
C21 Ru1 Cl1 131.86(11) . . ?
C22 Ru1 Cl1 100.11(13) . . ?
C25 Ru1 Cl1 142.71(11) . . ?
C20 Ru1 Cl1 168.79(11) . . ?
C24 Ru1 Cl1 108.33(12) . . ?
C23 Ru1 Cl1 89.85(13) . . ?
C1 Ru1 Cl2 97.04(10) . . ?
C21 Ru1 Cl2 142.88(11) . . ?
C22 Ru1 Cl2 159.67(11) . . ?
C25 Ru1 Cl2 84.55(10) . . ?
C20 Ru1 Cl2 105.35(10) . . ?
C24 Ru1 Cl2 93.28(11) . . ?
C23 Ru1 Cl2 123.79(12) . . ?
Cl1 Ru1 Cl2 85.12(3) . . ?
N2 N1 C1 115.3(3) . . ?
N2 N1 C10 116.7(3) . . ?
C1 N1 C10 127.9(3) . . ?
N3 N2 N1 102.8(3) . . ?
N2 N3 C2 113.2(3) . . ?
N2 N3 C3 118.3(3) . . ?
C2 N3 C3 128.2(3) . . ?
C24 C23 C22 117.6(4) . . ?
C24 C23 C29 121.3(4) . . ?
C22 C23 C29 121.1(4) . . ?
C24 C23 Ru1 71.6(2) . . ?
C22 C23 Ru1 68.6(2) . . ?
C29 C23 Ru1 129.1(4) . . ?
C25 C24 C23 120.6(4) . . ?
C25 C24 Ru1 69.0(2) . . ?
C23 C24 Ru1 71.8(2) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
Ru1 C24 H24A 118.8 . . ?
C24 C25 C20 122.9(3) . . ?
C24 C25 Ru1 74.0(2) . . ?
C20 C25 Ru1 72.10(19) . . ?
C24 C25 H25A 118.2 . . ?
C20 C25 H25A 118.2 . . ?
Ru1 C25 H25A 118.2 . . ?
C25 C20 C21 115.6(4) . . ?
C25 C20 C26 123.0(3) . . ?
C21 C20 C26 121.4(3) . . ?
C25 C20 Ru1 70.1(2) . . ?
C21 C20 Ru1 68.7(2) . . ?
C26 C20 Ru1 131.4(3) . . ?
C20 C26 C27 113.9(3) . . ?
C20 C26 C28 109.6(4) . . ?
C27 C26 C28 109.5(4) . . ?
C20 C26 H26A 107.9 . . ?
C27 C26 H26A 107.9 . . ?
C28 C26 H26A 107.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C22 C21 C20 122.2(4) . . ?
C22 C21 Ru1 72.3(2) . . ?
C20 C21 Ru1 73.2(2) . . ?
C22 C21 H21A 118.5 . . ?
C20 C21 H21A 118.5 . . ?
Ru1 C21 H21A 118.5 . . ?
C21 C22 C23 121.0(4) . . ?
C21 C22 Ru1 69.8(2) . . ?
C23 C22 Ru1 73.9(2) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
Ru1 C22 H22A 119.0 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C1 C2 101.6(3) . . ?
N1 C1 Ru1 132.9(2) . . ?
C2 C1 Ru1 125.4(3) . . ?
N1 C10 C11 112.5(3) . . ?
N1 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C16 C11 C12 120.3(4) . . ?
C16 C11 C10 120.0(4) . . ?
C12 C11 C10 119.7(5) . . ?
C13 C12 C11 119.8(5) . . ?
C13 C12 C17 118.6(5) . . ?
C11 C12 C17 121.6(5) . . ?
C14 C13 C12 121.7(5) . . ?
C14 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C13 C14 C15 118.8(4) . . ?
C13 C14 C18 122.4(6) . . ?
C15 C14 C18 118.8(7) . . ?
C14 C15 C16 121.5(5) . . ?
C14 C15 H15A 119.3 . . ?
C16 C15 H15A 119.3 . . ?
C11 C16 C15 117.9(4) . . ?
C11 C16 C19 121.1(5) . . ?
C15 C16 C19 121.0(5) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C2 C1 107.0(3) . . ?
N3 C2 C4 119.7(3) . . ?
C1 C2 C4 133.3(3) . . ?
C9 C4 C5 119.4(4) . . ?
C9 C4 C2 119.3(3) . . ?
C5 C4 C2 121.3(3) . . ?
C6 C5 C4 120.3(4) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 H6A 119.8 . . ?
C5 C6 H6A 119.8 . . ?
C6 C7 C8 119.7(4) . . ?
C6 C7 H7A 120.1 . . ?
C8 C7 H7A 120.1 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8A 119.8 . . ?
C9 C8 H8A 119.8 . . ?
C4 C9 C8 119.7(4) . . ?
C4 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Cl3 C30 Cl4 113.6(4) . . ?
Cl3 C30 H30A 108.8 . . ?
Cl4 C30 H30A 108.8 . . ?
Cl3 C30 H30B 108.8 . . ?
Cl4 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?

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
C1 N1 N2 N3 -0.9(4) . . . . ?
C10 N1 N2 N3 -178.5(4) . . . . ?
N1 N2 N3 C2 0.2(4) . . . . ?
N1 N2 N3 C3 174.9(3) . . . . ?
C1 Ru1 C23 C24 -157.6(2) . . . . ?
C21 Ru1 C23 C24 -101.8(3) . . . . ?
C22 Ru1 C23 C24 -130.9(4) . . . . ?
C25 Ru1 C23 C24 -27.8(2) . . . . ?
C20 Ru1 C23 C24 -64.4(3) . . . . ?
Cl1 Ru1 C23 C24 122.1(3) . . . . ?
Cl2 Ru1 C23 C24 38.1(3) . . . . ?
C1 Ru1 C23 C22 -26.6(4) . . . . ?
C21 Ru1 C23 C22 29.2(2) . . . . ?
C25 Ru1 C23 C22 103.1(3) . . . . ?
C20 Ru1 C23 C22 66.5(3) . . . . ?
C24 Ru1 C23 C22 130.9(4) . . . . ?
Cl1 Ru1 C23 C22 -107.0(3) . . . . ?
Cl2 Ru1 C23 C22 169.0(2) . . . . ?
C1 Ru1 C23 C29 86.7(5) . . . . ?
C21 Ru1 C23 C29 142.5(5) . . . . ?
C22 Ru1 C23 C29 113.3(5) . . . . ?
C25 Ru1 C23 C29 -143.6(5) . . . . ?
C20 Ru1 C23 C29 179.8(5) . . . . ?
C24 Ru1 C23 C29 -115.8(6) . . . . ?
Cl1 Ru1 C23 C29 6.3(4) . . . . ?
Cl2 Ru1 C23 C29 -77.7(5) . . . . ?
C22 C23 C24 C25 -1.8(6) . . . . ?
C29 C23 C24 C25 175.9(4) . . . . ?
Ru1 C23 C24 C25 50.8(4) . . . . ?
C22 C23 C24 Ru1 -52.6(3) . . . . ?
C29 C23 C24 Ru1 125.1(5) . . . . ?
C1 Ru1 C24 C25 -56.5(6) . . . . ?
C21 Ru1 C24 C25 -66.9(2) . . . . ?
C22 Ru1 C24 C25 -104.3(3) . . . . ?
C20 Ru1 C24 C25 -28.8(2) . . . . ?
C23 Ru1 C24 C25 -134.4(4) . . . . ?
Cl1 Ru1 C24 C25 162.4(2) . . . . ?
Cl2 Ru1 C24 C25 76.5(2) . . . . ?
C1 Ru1 C24 C23 78.0(6) . . . . ?
C21 Ru1 C24 C23 67.6(3) . . . . ?
C22 Ru1 C24 C23 30.1(3) . . . . ?
C25 Ru1 C24 C23 134.4(4) . . . . ?
C20 Ru1 C24 C23 105.6(3) . . . . ?
Cl1 Ru1 C24 C23 -63.2(3) . . . . ?
Cl2 Ru1 C24 C23 -149.1(3) . . . . ?
C23 C24 C25 C20 3.5(6) . . . . ?
Ru1 C24 C25 C20 55.6(3) . . . . ?
C23 C24 C25 Ru1 -52.0(4) . . . . ?
C1 Ru1 C25 C24 162.6(2) . . . . ?
C21 Ru1 C25 C24 102.2(3) . . . . ?
C22 Ru1 C25 C24 64.6(3) . . . . ?
C20 Ru1 C25 C24 133.3(4) . . . . ?
C23 Ru1 C25 C24 27.5(2) . . . . ?
Cl1 Ru1 C25 C24 -28.3(3) . . . . ?
Cl2 Ru1 C25 C24 -102.8(2) . . . . ?
C1 Ru1 C25 C20 29.3(3) . . . . ?
C21 Ru1 C25 C20 -31.1(2) . . . . ?
C22 Ru1 C25 C20 -68.7(3) . . . . ?
C24 Ru1 C25 C20 -133.3(4) . . . . ?
C23 Ru1 C25 C20 -105.8(3) . . . . ?
Cl1 Ru1 C25 C20 -161.55(19) . . . . ?
Cl2 Ru1 C25 C20 123.9(2) . . . . ?
C24 C25 C20 C21 -3.4(5) . . . . ?
Ru1 C25 C20 C21 53.0(3) . . . . ?
C24 C25 C20 C26 176.4(4) . . . . ?
Ru1 C25 C20 C26 -127.2(4) . . . . ?
C24 C25 C20 Ru1 -56.4(3) . . . . ?
C1 Ru1 C20 C25 -158.8(2) . . . . ?
C21 Ru1 C20 C25 129.3(4) . . . . ?
C22 Ru1 C20 C25 100.5(3) . . . . ?
C24 Ru1 C20 C25 28.2(2) . . . . ?
C23 Ru1 C20 C25 63.7(3) . . . . ?
Cl1 Ru1 C20 C25 99.7(5) . . . . ?
Cl2 Ru1 C20 C25 -59.0(2) . . . . ?
C1 Ru1 C20 C21 71.9(3) . . . . ?
C22 Ru1 C20 C21 -28.8(2) . . . . ?
C25 Ru1 C20 C21 -129.3(4) . . . . ?
C24 Ru1 C20 C21 -101.1(3) . . . . ?
C23 Ru1 C20 C21 -65.6(3) . . . . ?
Cl1 Ru1 C20 C21 -29.6(7) . . . . ?
Cl2 Ru1 C20 C21 171.7(2) . . . . ?
C1 Ru1 C20 C26 -41.8(3) . . . . ?
C21 Ru1 C20 C26 -113.6(4) . . . . ?
C22 Ru1 C20 C26 -142.5(4) . . . . ?
C25 Ru1 C20 C26 117.0(4) . . . . ?
C24 Ru1 C20 C26 145.3(4) . . . . ?
C23 Ru1 C20 C26 -179.2(4) . . . . ?
Cl1 Ru1 C20 C26 -143.3(4) . . . . ?
Cl2 Ru1 C20 C26 58.0(3) . . . . ?
C25 C20 C26 C27 27.6(6) . . . . ?
C21 C20 C26 C27 -152.6(4) . . . . ?
Ru1 C20 C26 C27 -64.3(5) . . . . ?
C25 C20 C26 C28 -95.5(5) . . . . ?
C21 C20 C26 C28 84.3(5) . . . . ?
Ru1 C20 C26 C28 172.6(3) . . . . ?
C25 C20 C21 C22 1.8(5) . . . . ?
C26 C20 C21 C22 -178.0(4) . . . . ?
Ru1 C20 C21 C22 55.6(3) . . . . ?
C25 C20 C21 Ru1 -53.8(3) . . . . ?
C26 C20 C21 Ru1 126.5(4) . . . . ?
C1 Ru1 C21 C22 117.4(2) . . . . ?
C25 Ru1 C21 C22 -102.1(3) . . . . ?
C20 Ru1 C21 C22 -132.9(4) . . . . ?
C24 Ru1 C21 C22 -65.3(2) . . . . ?
C23 Ru1 C21 C22 -28.9(2) . . . . ?
Cl1 Ru1 C21 C22 39.6(3) . . . . ?
Cl2 Ru1 C21 C22 -146.3(2) . . . . ?
C1 Ru1 C21 C20 -109.7(3) . . . . ?
C22 Ru1 C21 C20 132.9(4) . . . . ?
C25 Ru1 C21 C20 30.8(2) . . . . ?
C24 Ru1 C21 C20 67.6(3) . . . . ?
C23 Ru1 C21 C20 104.0(3) . . . . ?
Cl1 Ru1 C21 C20 172.58(19) . . . . ?
Cl2 Ru1 C21 C20 -13.3(3) . . . . ?
C20 C21 C22 C23 -0.3(6) . . . . ?
Ru1 C21 C22 C23 55.6(4) . . . . ?
C20 C21 C22 Ru1 -56.0(3) . . . . ?
C24 C23 C22 C21 0.3(6) . . . . ?
C29 C23 C22 C21 -177.4(4) . . . . ?
Ru1 C23 C22 C21 -53.8(3) . . . . ?
C24 C23 C22 Ru1 54.0(4) . . . . ?
C29 C23 C22 Ru1 -123.7(4) . . . . ?
C1 Ru1 C22 C21 -65.4(2) . . . . ?
C25 Ru1 C22 C21 66.8(2) . . . . ?
C20 Ru1 C22 C21 29.0(2) . . . . ?
C24 Ru1 C22 C21 103.1(3) . . . . ?
C23 Ru1 C22 C21 132.6(4) . . . . ?
Cl1 Ru1 C22 C21 -151.1(2) . . . . ?
Cl2 Ru1 C22 C21 105.4(4) . . . . ?
C1 Ru1 C22 C23 162.1(3) . . . . ?
C21 Ru1 C22 C23 -132.6(4) . . . . ?
C25 Ru1 C22 C23 -65.8(3) . . . . ?
C20 Ru1 C22 C23 -103.5(3) . . . . ?
C24 Ru1 C22 C23 -29.4(3) . . . . ?
Cl1 Ru1 C22 C23 76.3(3) . . . . ?
Cl2 Ru1 C22 C23 -27.1(5) . . . . ?
N2 N1 C1 C2 1.2(4) . . . . ?
C10 N1 C1 C2 178.5(4) . . . . ?
N2 N1 C1 Ru1 -176.1(3) . . . . ?
C10 N1 C1 Ru1 1.2(6) . . . . ?
C21 Ru1 C1 N1 121.8(3) . . . . ?
C22 Ru1 C1 N1 155.8(3) . . . . ?
C25 Ru1 C1 N1 68.1(4) . . . . ?
C20 Ru1 C1 N1 85.8(3) . . . . ?
C24 Ru1 C1 N1 111.5(6) . . . . ?
C23 Ru1 C1 N1 172.0(3) . . . . ?
Cl1 Ru1 C1 N1 -105.3(3) . . . . ?
Cl2 Ru1 C1 N1 -21.0(3) . . . . ?
C21 Ru1 C1 C2 -54.9(3) . . . . ?
C22 Ru1 C1 C2 -20.9(3) . . . . ?
C25 Ru1 C1 C2 -108.6(3) . . . . ?
C20 Ru1 C1 C2 -91.0(3) . . . . ?
C24 Ru1 C1 C2 -65.2(6) . . . . ?
C23 Ru1 C1 C2 -4.7(4) . . . . ?
Cl1 Ru1 C1 C2 78.0(3) . . . . ?
Cl2 Ru1 C1 C2 162.3(3) . . . . ?
N2 N1 C10 C11 -14.6(6) . . . . ?
C1 N1 C10 C11 168.1(4) . . . . ?
N1 C10 C11 C16 -79.4(5) . . . . ?
N1 C10 C11 C12 100.8(5) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
C10 C11 C12 C13 179.8(4) . . . . ?
C16 C11 C12 C17 179.8(4) . . . . ?
C10 C11 C12 C17 -0.4(6) . . . . ?
C11 C12 C13 C14 0.1(7) . . . . ?
C17 C12 C13 C14 -179.7(4) . . . . ?
C12 C13 C14 C15 -0.3(7) . . . . ?
C12 C13 C14 C18 -179.4(5) . . . . ?
C13 C14 C15 C16 0.4(7) . . . . ?
C18 C14 C15 C16 179.5(5) . . . . ?
C12 C11 C16 C15 0.0(6) . . . . ?
C10 C11 C16 C15 -179.8(4) . . . . ?
C12 C11 C16 C19 -178.9(4) . . . . ?
C10 C11 C16 C19 1.3(6) . . . . ?
C14 C15 C16 C11 -0.2(6) . . . . ?
C14 C15 C16 C19 178.7(4) . . . . ?
N2 N3 C2 C1 0.5(4) . . . . ?
C3 N3 C2 C1 -173.5(3) . . . . ?
N2 N3 C2 C4 178.9(3) . . . . ?
C3 N3 C2 C4 4.9(5) . . . . ?
N1 C1 C2 N3 -0.9(4) . . . . ?
Ru1 C1 C2 N3 176.6(2) . . . . ?
N1 C1 C2 C4 -179.1(4) . . . . ?
Ru1 C1 C2 C4 -1.5(5) . . . . ?
N3 C2 C4 C9 -67.2(4) . . . . ?
C1 C2 C4 C9 110.7(4) . . . . ?
N3 C2 C4 C5 111.8(4) . . . . ?
C1 C2 C4 C5 -70.2(5) . . . . ?
C9 C4 C5 C6 0.2(6) . . . . ?
C2 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 C8 0.8(8) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C5 C4 C9 C8 0.0(6) . . . . ?
C2 C4 C9 C8 179.1(4) . . . . ?
C7 C8 C9 C4 0.2(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.980
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.093
_database_code_depnum_ccdc_archive 'CCDC 998715'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid005_0m

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C29 H35 Cl N3 Ru'
_chemical_formula_weight         562.12

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.6620(10)
_cell_length_b                   12.7401(18)
_cell_length_c                   13.9041(19)
_cell_angle_alpha                81.785(5)
_cell_angle_beta                 80.607(5)
_cell_angle_gamma                78.793(5)
_cell_volume                     1304.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.431
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             582
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8685
_exptl_absorpt_correction_T_max  0.9646
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21748
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5942
_reflns_number_gt                5306
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0408P)²+0.8180P] where P=(Fo²+2Fc²)/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         5942
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0735
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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 0.34660(2) 0.242375(13) 0.220911(12) 0.02050(6) Uani 1 1 d . . .
Cl1 Cl 0.60029(7) 0.32186(4) 0.24327(4) 0.02668(12) Uani 1 1 d . . .
N1 N 0.0907(2) 0.47431(14) 0.21243(12) 0.0193(3) Uani 1 1 d . . .
C1 C 0.3404(3) 0.07082(17) 0.21483(18) 0.0289(5) Uani 1 1 d . . .
H1A H 0.3989 0.0369 0.1544 0.035 Uiso 1 1 calc R . .
C2 C 0.1618(3) 0.13144(17) 0.21724(17) 0.0256(5) Uani 1 1 d . . .
C3 C 0.0972(3) 0.19552(19) 0.29654(17) 0.0297(5) Uani 1 1 d . . .
H3A H -0.0171 0.2487 0.2939 0.036 Uiso 1 1 calc R . .
C4 C 0.2003(3) 0.1951(2) 0.37272(17) 0.0345(5) Uani 1 1 d . . .
H4A H 0.1601 0.2507 0.4195 0.041 Uiso 1 1 calc R . .
C5 C 0.3772(4) 0.1383(2) 0.36688(19) 0.0387(6) Uani 1 1 d . . .
C6 C 0.4447(3) 0.0739(2) 0.2884(2) 0.0353(6) Uani 1 1 d . . .
H6A H 0.5762 0.0443 0.2773 0.042 Uiso 1 1 calc R . .
C7 C 0.4962(5) 0.1467(3) 0.4408(2) 0.0580(9) Uani 1 1 d . . .
H7A H 0.4814 0.0911 0.4965 0.087 Uiso 1 1 calc R . .
H7B H 0.4626 0.2180 0.4640 0.087 Uiso 1 1 calc R . .
H7C H 0.6219 0.1366 0.4099 0.087 Uiso 1 1 calc R . .
C8 C 0.0365(3) 0.12332(18) 0.14650(17) 0.0282(5) Uani 1 1 d . . .
H8A H -0.0554 0.1908 0.1447 0.034 Uiso 1 1 calc R . .
C9 C 0.1269(3) 0.1105(2) 0.04149(19) 0.0355(5) Uani 1 1 d . . .
H9A H 0.1883 0.1715 0.0160 0.053 Uiso 1 1 calc R . .
H9B H 0.0359 0.1083 0.0002 0.053 Uiso 1 1 calc R . .
H9C H 0.2147 0.0433 0.0409 0.053 Uiso 1 1 calc R . .
C10 C -0.0614(3) 0.0288(2) 0.1889(2) 0.0385(6) Uani 1 1 d . . .
H10A H -0.1183 0.0388 0.2562 0.058 Uiso 1 1 calc R . .
H10B H 0.0252 -0.0388 0.1892 0.058 Uiso 1 1 calc R . .
H10C H -0.1535 0.0262 0.1484 0.058 Uiso 1 1 calc R . .
C11 C 0.2173(3) 0.39321(16) 0.17662(15) 0.0190(4) Uani 1 1 d . . .
C12 C -0.0055(3) 0.48263(18) 0.31346(15) 0.0249(4) Uani 1 1 d . . .
H12A H 0.0434 0.4198 0.3579 0.030 Uiso 1 1 calc R . .
H12B H -0.1345 0.4816 0.3140 0.030 Uiso 1 1 calc R . .
C13 C 0.0146(3) 0.58536(18) 0.35007(15) 0.0238(4) Uani 1 1 d . . .
C14 C -0.1117(3) 0.68004(19) 0.33463(16) 0.0285(5) Uani 1 1 d . . .
C15 C -0.0789(3) 0.7755(2) 0.36074(17) 0.0328(5) Uani 1 1 d . . .
H15A H -0.1630 0.8399 0.3497 0.039 Uiso 1 1 calc R . .
C16 C 0.0722(4) 0.7795(2) 0.40225(17) 0.0352(6) Uani 1 1 d . . .
C17 C 0.1904(3) 0.6841(2) 0.42079(17) 0.0349(6) Uani 1 1 d . . .
H17A H 0.2918 0.6854 0.4516 0.042 Uiso 1 1 calc R . .
C18 C 0.1655(3) 0.5864(2) 0.39577(16) 0.0283(5) Uani 1 1 d . . .
C19 C 0.2995(3) 0.4853(2) 0.4169(2) 0.0407(6) Uani 1 1 d . . .
H19A H 0.3941 0.5023 0.4487 0.061 Uiso 1 1 calc R . .
H19B H 0.3529 0.4558 0.3553 0.061 Uiso 1 1 calc R . .
H19C H 0.2383 0.4320 0.4605 0.061 Uiso 1 1 calc R . .
C20 C 0.1061(5) 0.8846(2) 0.4274(2) 0.0501(8) Uani 1 1 d . . .
H20A H 0.0092 0.9429 0.4093 0.075 Uiso 1 1 calc R . .
H20B H 0.2211 0.8998 0.3912 0.075 Uiso 1 1 calc R . .
H20C H 0.1101 0.8793 0.4980 0.075 Uiso 1 1 calc R . .
C21 C -0.2801(3) 0.6831(2) 0.2900(2) 0.0397(6) Uani 1 1 d . . .
H21A H -0.3487 0.7566 0.2858 0.060 Uiso 1 1 calc R . .
H21B H -0.3537 0.6344 0.3312 0.060 Uiso 1 1 calc R . .
H21C H -0.2471 0.6603 0.2241 0.060 Uiso 1 1 calc R . .
N2 N 0.0499(2) 0.55867(14) 0.14516(13) 0.0206(4) Uani 1 1 d . . .
H2A H -0.0280 0.6184 0.1532 0.025 Uiso 1 1 calc R . .
N3 N 0.1549(2) 0.53068(13) 0.06348(12) 0.0180(3) Uani 1 1 d . . .
C22 C 0.2582(2) 0.43289(16) 0.07831(14) 0.0175(4) Uani 1 1 d . . .
C23 C 0.3903(3) 0.36444(16) 0.01583(15) 0.0184(4) Uani 1 1 d . . .
C24 C 0.4475(3) 0.26415(17) 0.07083(15) 0.0207(4) Uani 1 1 d . . .
C25 C 0.5763(3) 0.19050(18) 0.02020(17) 0.0264(5) Uani 1 1 d . . .
H25A H 0.6188 0.1222 0.0536 0.032 Uiso 1 1 calc R . .
C26 C 0.6443(3) 0.21470(19) -0.07842(17) 0.0286(5) Uani 1 1 d . . .
H26A H 0.7307 0.1623 -0.1108 0.034 Uiso 1 1 calc R . .
C27 C 0.5879(3) 0.31361(19) -0.12973(16) 0.0257(5) Uani 1 1 d . . .
H27A H 0.6363 0.3294 -0.1965 0.031 Uiso 1 1 calc R . .
C28 C 0.4593(3) 0.38987(17) -0.08229(15) 0.0211(4) Uani 1 1 d . . .
H28A H 0.4192 0.4582 -0.1163 0.025 Uiso 1 1 calc R . .
C29 C 0.1471(3) 0.60722(17) -0.02519(16) 0.0231(4) Uani 1 1 d . . .
H29A H 0.0570 0.6711 -0.0113 0.035 Uiso 1 1 calc R . .
H29B H 0.1142 0.5735 -0.0772 0.035 Uiso 1 1 calc R . .
H29C H 0.2650 0.6284 -0.0466 0.035 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C11 2.043(2) . ?
Ru1 C24 2.102(2) . ?
Ru1 C3 2.173(2) . ?
Ru1 C2 2.197(2) . ?
Ru1 C1 2.209(2) . ?
Ru1 C6 2.253(2) . ?
Ru1 C5 2.280(2) . ?
Ru1 C4 2.281(2) . ?
Ru1 Cl1 2.4398(6) . ?
N1 N2 1.344(2) . ?
N1 C11 1.363(3) . ?
N1 C12 1.484(3) . ?
C1 C6 1.406(4) . ?
C1 C2 1.432(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.432(3) . ?
C2 C8 1.509(3) . ?
C3 C4 1.420(4) . ?
C3 H3A 1.0000 . ?
C4 C5 1.403(4) . ?
C4 H4A 1.0000 . ?
C5 C6 1.428(4) . ?
C5 C7 1.508(4) . ?
C6 H6A 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.527(3) . ?
C8 C10 1.537(3) . ?
C8 H8A 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C22 1.395(3) . ?
C12 C13 1.513(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.406(3) . ?
C13 C18 1.410(3) . ?
C14 C15 1.395(3) . ?
C14 C21 1.512(3) . ?
C15 C16 1.388(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.386(4) . ?
C16 C20 1.510(4) . ?
C17 C18 1.394(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.509(4) . ?
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 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N2 N3 1.330(2) . ?
N2 H2A 0.8800 . ?
N3 C22 1.348(3) . ?
N3 C29 1.460(3) . ?
C22 C23 1.458(3) . ?
C23 C28 1.397(3) . ?
C23 C24 1.422(3) . ?
C24 C25 1.397(3) . ?
C25 C26 1.398(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.396(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C11 Ru1 C24 77.22(8) . . ?
C11 Ru1 C3 91.78(8) . . ?
C24 Ru1 C3 131.49(9) . . ?
C11 Ru1 C2 106.55(8) . . ?
C24 Ru1 C2 99.64(8) . . ?
C3 Ru1 C2 38.24(9) . . ?
C11 Ru1 C1 141.05(8) . . ?
C24 Ru1 C1 91.77(8) . . ?
C3 Ru1 C1 67.71(8) . . ?
C2 Ru1 C1 37.93(8) . . ?
C11 Ru1 C6 169.92(8) . . ?
C24 Ru1 C6 111.22(9) . . ?
C3 Ru1 C6 78.51(9) . . ?
C2 Ru1 C6 67.32(9) . . ?
C1 Ru1 C6 36.71(9) . . ?
C11 Ru1 C5 136.26(9) . . ?
C24 Ru1 C5 145.63(10) . . ?
C3 Ru1 C5 66.48(9) . . ?
C2 Ru1 C5 80.03(9) . . ?
C1 Ru1 C5 66.72(10) . . ?
C6 Ru1 C5 36.70(10) . . ?
C11 Ru1 C4 105.51(9) . . ?
C24 Ru1 C4 167.30(8) . . ?
C3 Ru1 C4 37.08(9) . . ?
C2 Ru1 C4 67.67(9) . . ?
C1 Ru1 C4 78.32(9) . . ?
C6 Ru1 C4 65.03(10) . . ?
C5 Ru1 C4 35.83(10) . . ?
C11 Ru1 Cl1 88.72(6) . . ?
C24 Ru1 Cl1 84.64(6) . . ?
C3 Ru1 Cl1 142.95(7) . . ?
C2 Ru1 Cl1 164.68(6) . . ?
C1 Ru1 Cl1 127.83(6) . . ?
C6 Ru1 Cl1 97.39(7) . . ?
C5 Ru1 Cl1 88.14(7) . . ?
C4 Ru1 Cl1 107.67(7) . . ?
N2 N1 C11 113.96(16) . . ?
N2 N1 C12 116.44(16) . . ?
C11 N1 C12 129.60(18) . . ?
C6 C1 C2 120.8(2) . . ?
C6 C1 Ru1 73.35(14) . . ?
C2 C1 Ru1 70.57(12) . . ?
C6 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
Ru1 C1 H1A 119.2 . . ?
C3 C2 C1 117.0(2) . . ?
C3 C2 C8 119.4(2) . . ?
C1 C2 C8 123.4(2) . . ?
C3 C2 Ru1 69.97(12) . . ?
C1 C2 Ru1 71.50(12) . . ?
C8 C2 Ru1 133.53(15) . . ?
C4 C3 C2 122.0(2) . . ?
C4 C3 Ru1 75.59(13) . . ?
C2 C3 Ru1 71.79(12) . . ?
C4 C3 H3A 118.8 . . ?
C2 C3 H3A 118.8 . . ?
Ru1 C3 H3A 118.8 . . ?
C5 C4 C3 119.8(2) . . ?
C5 C4 Ru1 72.05(13) . . ?
C3 C4 Ru1 67.33(12) . . ?
C5 C4 H4A 119.0 . . ?
C3 C4 H4A 119.0 . . ?
Ru1 C4 H4A 119.0 . . ?
C4 C5 C6 118.9(2) . . ?
C4 C5 C7 120.8(3) . . ?
C6 C5 C7 120.3(3) . . ?
C4 C5 Ru1 72.12(14) . . ?
C6 C5 Ru1 70.65(14) . . ?
C7 C5 Ru1 127.77(18) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 Ru1 69.94(13) . . ?
C5 C6 Ru1 72.65(14) . . ?
C1 C6 H6A 118.6 . . ?
C5 C6 H6A 118.6 . . ?
Ru1 C6 H6A 118.6 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 C9 114.79(19) . . ?
C2 C8 C10 107.40(19) . . ?
C9 C8 C10 110.9(2) . . ?
C2 C8 H8A 107.8 . . ?
C9 C8 H8A 107.8 . . ?
C10 C8 H8A 107.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C22 102.71(17) . . ?
N1 C11 Ru1 140.28(15) . . ?
C22 C11 Ru1 116.97(14) . . ?
N1 C12 C13 110.87(17) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 C12 120.2(2) . . ?
C18 C13 C12 119.4(2) . . ?
C15 C14 C13 118.5(2) . . ?
C15 C14 C21 118.7(2) . . ?
C13 C14 C21 122.9(2) . . ?
C16 C15 C14 122.3(2) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C20 120.9(3) . . ?
C15 C16 C20 121.0(3) . . ?
C16 C17 C18 122.2(2) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C13 118.5(2) . . ?
C17 C18 C19 120.0(2) . . ?
C13 C18 C19 121.6(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C21 H21A 109.5 . . ?
C14 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C14 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 N2 N1 103.77(15) . . ?
N3 N2 H2A 128.1 . . ?
N1 N2 H2A 128.1 . . ?
N2 N3 C22 111.91(16) . . ?
N2 N3 C29 118.09(16) . . ?
C22 N3 C29 129.97(17) . . ?
N3 C22 C11 107.64(17) . . ?
N3 C22 C23 134.58(18) . . ?
C11 C22 C23 117.75(18) . . ?
C28 C23 C24 122.83(19) . . ?
C28 C23 C22 127.56(19) . . ?
C24 C23 C22 109.59(17) . . ?
C25 C24 C23 115.87(19) . . ?
C25 C24 Ru1 125.62(16) . . ?
C23 C24 Ru1 118.39(14) . . ?
C24 C25 C26 121.7(2) . . ?
C24 C25 H25A 119.2 . . ?
C26 C25 H25A 119.2 . . ?
C27 C26 C25 121.2(2) . . ?
C27 C26 H26A 119.4 . . ?
C25 C26 H26A 119.4 . . ?
C26 C27 C28 119.3(2) . . ?
C26 C27 H27A 120.4 . . ?
C28 C27 H27A 120.4 . . ?
C27 C28 C23 119.2(2) . . ?
C27 C28 H28A 120.4 . . ?
C23 C28 H28A 120.4 . . ?
N3 C29 H29A 109.5 . . ?
N3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
C11 Ru1 C1 C6 -163.94(14) . . . . ?
C24 Ru1 C1 C6 124.35(15) . . . . ?
C3 Ru1 C1 C6 -100.93(16) . . . . ?
C2 Ru1 C1 C6 -132.2(2) . . . . ?
C5 Ru1 C1 C6 -27.98(14) . . . . ?
C4 Ru1 C1 C6 -63.65(15) . . . . ?
Cl1 Ru1 C1 C6 39.76(16) . . . . ?
C11 Ru1 C1 C2 -31.7(2) . . . . ?
C24 Ru1 C1 C2 -103.46(14) . . . . ?
C3 Ru1 C1 C2 31.26(13) . . . . ?
C6 Ru1 C1 C2 132.2(2) . . . . ?
C5 Ru1 C1 C2 104.21(15) . . . . ?
C4 Ru1 C1 C2 68.54(14) . . . . ?
Cl1 Ru1 C1 C2 171.95(10) . . . . ?
C6 C1 C2 C3 0.8(3) . . . . ?
Ru1 C1 C2 C3 -54.86(16) . . . . ?
C6 C1 C2 C8 -173.8(2) . . . . ?
Ru1 C1 C2 C8 130.5(2) . . . . ?
C6 C1 C2 Ru1 55.70(19) . . . . ?
C11 Ru1 C2 C3 -71.05(15) . . . . ?
C24 Ru1 C2 C3 -150.47(14) . . . . ?
C1 Ru1 C2 C3 129.1(2) . . . . ?
C6 Ru1 C2 C3 100.44(15) . . . . ?
C5 Ru1 C2 C3 64.42(15) . . . . ?
C4 Ru1 C2 C3 29.29(14) . . . . ?
Cl1 Ru1 C2 C3 104.4(2) . . . . ?
C11 Ru1 C2 C1 159.81(13) . . . . ?
C24 Ru1 C2 C1 80.40(14) . . . . ?
C3 Ru1 C2 C1 -129.1(2) . . . . ?
C6 Ru1 C2 C1 -28.69(14) . . . . ?
C5 Ru1 C2 C1 -64.71(15) . . . . ?
C4 Ru1 C2 C1 -99.84(15) . . . . ?
Cl1 Ru1 C2 C1 -24.8(3) . . . . ?
C11 Ru1 C2 C8 40.9(2) . . . . ?
C24 Ru1 C2 C8 -38.5(2) . . . . ?
C3 Ru1 C2 C8 112.0(3) . . . . ?
C1 Ru1 C2 C8 -118.9(3) . . . . ?
C6 Ru1 C2 C8 -147.6(2) . . . . ?
C5 Ru1 C2 C8 176.4(2) . . . . ?
C4 Ru1 C2 C8 141.3(2) . . . . ?
Cl1 Ru1 C2 C8 -143.63(18) . . . . ?
C1 C2 C3 C4 -3.4(3) . . . . ?
C8 C2 C3 C4 171.5(2) . . . . ?
Ru1 C2 C3 C4 -59.02(19) . . . . ?
C1 C2 C3 Ru1 55.63(17) . . . . ?
C8 C2 C3 Ru1 -129.50(19) . . . . ?
C11 Ru1 C3 C4 -113.74(15) . . . . ?
C24 Ru1 C3 C4 171.80(14) . . . . ?
C2 Ru1 C3 C4 131.4(2) . . . . ?
C1 Ru1 C3 C4 100.34(16) . . . . ?
C6 Ru1 C3 C4 63.55(15) . . . . ?
C5 Ru1 C3 C4 27.04(15) . . . . ?
Cl1 Ru1 C3 C4 -23.5(2) . . . . ?
C11 Ru1 C3 C2 114.89(14) . . . . ?
C24 Ru1 C3 C2 40.44(18) . . . . ?
C1 Ru1 C3 C2 -31.02(13) . . . . ?
C6 Ru1 C3 C2 -67.82(14) . . . . ?
C5 Ru1 C3 C2 -104.32(16) . . . . ?
C4 Ru1 C3 C2 -131.4(2) . . . . ?
Cl1 Ru1 C3 C2 -154.87(10) . . . . ?
C2 C3 C4 C5 5.9(3) . . . . ?
Ru1 C3 C4 C5 -51.4(2) . . . . ?
C2 C3 C4 Ru1 57.23(18) . . . . ?
C11 Ru1 C4 C5 -153.70(15) . . . . ?
C24 Ru1 C4 C5 105.5(4) . . . . ?
C3 Ru1 C4 C5 134.6(2) . . . . ?
C2 Ru1 C4 C5 104.44(17) . . . . ?
C1 Ru1 C4 C5 66.23(16) . . . . ?
C6 Ru1 C4 C5 30.02(15) . . . . ?
Cl1 Ru1 C4 C5 -60.02(16) . . . . ?
C11 Ru1 C4 C3 71.71(15) . . . . ?
C24 Ru1 C4 C3 -29.1(5) . . . . ?
C2 Ru1 C4 C3 -30.15(14) . . . . ?
C1 Ru1 C4 C3 -68.35(15) . . . . ?
C6 Ru1 C4 C3 -104.57(16) . . . . ?
C5 Ru1 C4 C3 -134.6(2) . . . . ?
Cl1 Ru1 C4 C3 165.39(13) . . . . ?
C3 C4 C5 C6 -5.6(3) . . . . ?
Ru1 C4 C5 C6 -54.85(19) . . . . ?
C3 C4 C5 C7 173.1(2) . . . . ?
Ru1 C4 C5 C7 123.8(2) . . . . ?
C3 C4 C5 Ru1 49.25(19) . . . . ?
C11 Ru1 C5 C4 38.1(2) . . . . ?
C24 Ru1 C5 C4 -157.97(15) . . . . ?
C3 Ru1 C5 C4 -27.93(15) . . . . ?
C2 Ru1 C5 C4 -65.44(16) . . . . ?
C1 Ru1 C5 C4 -102.67(16) . . . . ?
C6 Ru1 C5 C4 -130.6(2) . . . . ?
Cl1 Ru1 C5 C4 124.33(15) . . . . ?
C11 Ru1 C5 C6 168.78(13) . . . . ?
C24 Ru1 C5 C6 -27.3(2) . . . . ?
C3 Ru1 C5 C6 102.72(16) . . . . ?
C2 Ru1 C5 C6 65.21(15) . . . . ?
C1 Ru1 C5 C6 27.98(14) . . . . ?
C4 Ru1 C5 C6 130.6(2) . . . . ?
Cl1 Ru1 C5 C6 -105.02(14) . . . . ?
C11 Ru1 C5 C7 -77.4(3) . . . . ?
C24 Ru1 C5 C7 86.5(3) . . . . ?
C3 Ru1 C5 C7 -143.4(3) . . . . ?
C2 Ru1 C5 C7 179.1(3) . . . . ?
C1 Ru1 C5 C7 141.8(3) . . . . ?
C6 Ru1 C5 C7 113.9(3) . . . . ?
C4 Ru1 C5 C7 -115.5(3) . . . . ?
Cl1 Ru1 C5 C7 8.8(3) . . . . ?
C2 C1 C6 C5 -0.8(3) . . . . ?
Ru1 C1 C6 C5 53.6(2) . . . . ?
C2 C1 C6 Ru1 -54.40(18) . . . . ?
C4 C5 C6 C1 3.2(3) . . . . ?
C7 C5 C6 C1 -175.5(2) . . . . ?
Ru1 C5 C6 C1 -52.4(2) . . . . ?
C4 C5 C6 Ru1 55.56(19) . . . . ?
C7 C5 C6 Ru1 -123.1(2) . . . . ?
C11 Ru1 C6 C1 83.6(5) . . . . ?
C24 Ru1 C6 C1 -62.28(15) . . . . ?
C3 Ru1 C6 C1 67.98(14) . . . . ?
C2 Ru1 C6 C1 29.58(13) . . . . ?
C5 Ru1 C6 C1 133.9(2) . . . . ?
C4 Ru1 C6 C1 104.53(15) . . . . ?
Cl1 Ru1 C6 C1 -149.37(13) . . . . ?
C11 Ru1 C6 C5 -50.2(6) . . . . ?
C24 Ru1 C6 C5 163.86(14) . . . . ?
C3 Ru1 C6 C5 -65.88(15) . . . . ?
C2 Ru1 C6 C5 -104.28(16) . . . . ?
C1 Ru1 C6 C5 -133.9(2) . . . . ?
C4 Ru1 C6 C5 -29.33(14) . . . . ?
Cl1 Ru1 C6 C5 76.77(14) . . . . ?
C3 C2 C8 C9 147.9(2) . . . . ?
C1 C2 C8 C9 -37.6(3) . . . . ?
Ru1 C2 C8 C9 58.3(3) . . . . ?
C3 C2 C8 C10 -88.3(2) . . . . ?
C1 C2 C8 C10 86.2(3) . . . . ?
Ru1 C2 C8 C10 -177.88(17) . . . . ?
N2 N1 C11 C22 0.6(2) . . . . ?
C12 N1 C11 C22 -178.94(19) . . . . ?
N2 N1 C11 Ru1 -177.15(17) . . . . ?
C12 N1 C11 Ru1 3.3(4) . . . . ?
C24 Ru1 C11 N1 176.6(2) . . . . ?
C3 Ru1 C11 N1 44.4(2) . . . . ?
C2 Ru1 C11 N1 80.2(2) . . . . ?
C1 Ru1 C11 N1 100.0(2) . . . . ?
C6 Ru1 C11 N1 29.0(6) . . . . ?
C5 Ru1 C11 N1 -12.6(3) . . . . ?
C4 Ru1 C11 N1 9.4(2) . . . . ?
Cl1 Ru1 C11 N1 -98.6(2) . . . . ?
C24 Ru1 C11 C22 -0.85(15) . . . . ?
C3 Ru1 C11 C22 -133.12(16) . . . . ?
C2 Ru1 C11 C22 -97.27(16) . . . . ?
C1 Ru1 C11 C22 -77.54(19) . . . . ?
C6 Ru1 C11 C22 -148.5(5) . . . . ?
C5 Ru1 C11 C22 169.91(14) . . . . ?
C4 Ru1 C11 C22 -168.06(15) . . . . ?
Cl1 Ru1 C11 C22 83.94(15) . . . . ?
N2 N1 C12 C13 -53.5(2) . . . . ?
C11 N1 C12 C13 126.0(2) . . . . ?
N1 C12 C13 C14 90.5(2) . . . . ?
N1 C12 C13 C18 -86.6(2) . . . . ?
C18 C13 C14 C15 3.4(3) . . . . ?
C12 C13 C14 C15 -173.74(19) . . . . ?
C18 C13 C14 C21 -177.4(2) . . . . ?
C12 C13 C14 C21 5.5(3) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C21 C14 C15 C16 179.9(2) . . . . ?
C14 C15 C16 C17 -2.1(3) . . . . ?
C14 C15 C16 C20 178.5(2) . . . . ?
C15 C16 C17 C18 2.5(3) . . . . ?
C20 C16 C17 C18 -178.1(2) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C16 C17 C18 C19 179.5(2) . . . . ?
C14 C13 C18 C17 -3.0(3) . . . . ?
C12 C13 C18 C17 174.15(19) . . . . ?
C14 C13 C18 C19 177.6(2) . . . . ?
C12 C13 C18 C19 -5.3(3) . . . . ?
C11 N1 N2 N3 -0.3(2) . . . . ?
C12 N1 N2 N3 179.28(16) . . . . ?
N1 N2 N3 C22 -0.1(2) . . . . ?
N1 N2 N3 C29 -178.54(16) . . . . ?
N2 N3 C22 C11 0.5(2) . . . . ?
C29 N3 C22 C11 178.65(18) . . . . ?
N2 N3 C22 C23 178.5(2) . . . . ?
C29 N3 C22 C23 -3.3(4) . . . . ?
N1 C11 C22 N3 -0.6(2) . . . . ?
Ru1 C11 C22 N3 177.76(12) . . . . ?
N1 C11 C22 C23 -179.01(16) . . . . ?
Ru1 C11 C22 C23 -0.7(2) . . . . ?
N3 C22 C23 C28 6.3(4) . . . . ?
C11 C22 C23 C28 -175.79(19) . . . . ?
N3 C22 C23 C24 -175.4(2) . . . . ?
C11 C22 C23 C24 2.4(2) . . . . ?
C28 C23 C24 C25 -1.0(3) . . . . ?
C22 C23 C24 C25 -179.36(18) . . . . ?
C28 C23 C24 Ru1 175.14(15) . . . . ?
C22 C23 C24 Ru1 -3.2(2) . . . . ?
C11 Ru1 C24 C25 178.1(2) . . . . ?
C3 Ru1 C24 C25 -101.0(2) . . . . ?
C2 Ru1 C24 C25 -76.97(19) . . . . ?
C1 Ru1 C24 C25 -39.64(19) . . . . ?
C6 Ru1 C24 C25 -7.7(2) . . . . ?
C5 Ru1 C24 C25 9.4(3) . . . . ?
C4 Ru1 C24 C25 -78.0(4) . . . . ?
Cl1 Ru1 C24 C25 88.19(18) . . . . ?
C11 Ru1 C24 C23 2.33(15) . . . . ?
C3 Ru1 C24 C23 83.23(18) . . . . ?
C2 Ru1 C24 C23 107.26(16) . . . . ?
C1 Ru1 C24 C23 144.59(16) . . . . ?
C6 Ru1 C24 C23 176.56(15) . . . . ?
C5 Ru1 C24 C23 -166.33(15) . . . . ?
C4 Ru1 C24 C23 106.3(4) . . . . ?
Cl1 Ru1 C24 C23 -87.58(15) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
Ru1 C24 C25 C26 -175.74(17) . . . . ?
C24 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C28 -0.8(3) . . . . ?
C26 C27 C28 C23 -0.1(3) . . . . ?
C24 C23 C28 C27 1.0(3) . . . . ?
C22 C23 C28 C27 179.06(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 998716'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid014_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H46 Cl F0 N3 P0 Ru'
_chemical_formula_weight         645.27

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.9369(11)
_cell_length_b                   12.9896(17)
_cell_length_c                   15.948(2)
_cell_angle_alpha                82.330(8)
_cell_angle_beta                 79.646(8)
_cell_angle_gamma                76.138(8)
_cell_volume                     1563.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9958
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.40

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_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    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             676
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24137
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6923
_reflns_number_gt                5516
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0402P)²+1.7322P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6923
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1024
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.007
_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 0.15031(4) 0.76627(2) 0.316181(16) 0.01514(9) Uani 1 1 d . . .
Cl1 Cl -0.09327(11) 0.69467(7) 0.29638(5) 0.02124(18) Uani 1 1 d . . .
N1 N 0.3967(4) 0.5303(2) 0.31428(16) 0.0146(6) Uani 1 1 d . . .
N2 N 0.4385(4) 0.4436(2) 0.36984(16) 0.0165(6) Uani 1 1 d . . .
N3 N 0.3374(4) 0.4731(2) 0.44311(16) 0.0159(6) Uani 1 1 d . . .
C1 C 0.2764(4) 0.6133(3) 0.34917(19) 0.0151(7) Uani 1 1 d . . .
C2 C 0.2382(4) 0.5724(3) 0.43410(19) 0.0157(7) Uani 1 1 d . . .
C3 C 0.3482(5) 0.3946(3) 0.5191(2) 0.0209(7) Uani 1 1 d . . .
H3A H 0.4535 0.3402 0.5094 0.031 Uiso 1 1 calc R . .
H3B H 0.2480 0.3629 0.5291 0.031 Uiso 1 1 calc R . .
H3C H 0.3500 0.4296 0.5681 0.031 Uiso 1 1 calc R . .
C4 C 0.1084(4) 0.6394(3) 0.4915(2) 0.0166(7) Uani 1 1 d . . .
C5 C 0.0352(5) 0.6115(3) 0.5755(2) 0.0186(7) Uani 1 1 d . . .
H5A H 0.0731 0.5436 0.6019 0.022 Uiso 1 1 calc R . .
C6 C -0.0940(5) 0.6859(3) 0.6191(2) 0.0225(8) Uani 1 1 d . . .
H6A H -0.1437 0.6682 0.6750 0.027 Uiso 1 1 calc R . .
C7 C -0.1492(5) 0.7873(3) 0.5786(2) 0.0247(8) Uani 1 1 d . . .
H7A H -0.2346 0.8377 0.6081 0.030 Uiso 1 1 calc R . .
C8 C -0.0775(5) 0.8141(3) 0.4941(2) 0.0220(8) Uani 1 1 d . . .
H8A H -0.1171 0.8823 0.4685 0.026 Uiso 1 1 calc R . .
C9 C 0.0517(5) 0.7417(3) 0.4469(2) 0.0186(7) Uani 1 1 d . . .
C10 C 0.4881(4) 0.5222(3) 0.22499(19) 0.0164(7) Uani 1 1 d . . .
H10A H 0.6124 0.5169 0.2241 0.020 Uiso 1 1 calc R . .
H10B H 0.4438 0.5869 0.1903 0.020 Uiso 1 1 calc R . .
C11 C 0.4654(4) 0.4270(3) 0.18514(19) 0.0162(7) Uani 1 1 d . . .
C12 C 0.3253(4) 0.4409(3) 0.13785(19) 0.0165(7) Uani 1 1 d . . .
C13 C 0.3148(4) 0.3561(3) 0.09458(19) 0.0182(7) Uani 1 1 d . . .
H13A H 0.2250 0.3660 0.0621 0.022 Uiso 1 1 calc R . .
C14 C 0.4322(5) 0.2579(3) 0.09794(19) 0.0183(7) Uani 1 1 d . . .
C15 C 0.5644(5) 0.2461(3) 0.1478(2) 0.0195(7) Uani 1 1 d . . .
H15A H 0.6428 0.1805 0.1524 0.023 Uiso 1 1 calc R . .
C16 C 0.5850(4) 0.3276(3) 0.19133(19) 0.0164(7) Uani 1 1 d . . .
C17 C 0.1940(5) 0.5462(3) 0.1264(2) 0.0195(7) Uani 1 1 d . . .
H17A H 0.1950 0.5885 0.1727 0.023 Uiso 1 1 calc R . .
C18 C 0.0060(5) 0.5333(3) 0.1307(3) 0.0309(9) Uani 1 1 d . . .
H18A H -0.0259 0.4905 0.1824 0.046 Uiso 1 1 calc R . .
H18B H -0.0013 0.4991 0.0821 0.046 Uiso 1 1 calc R . .
H18C H -0.0727 0.6021 0.1304 0.046 Uiso 1 1 calc R . .
C19 C 0.2524(6) 0.6076(3) 0.0410(2) 0.0330(10) Uani 1 1 d . . .
H19A H 0.1668 0.6727 0.0326 0.049 Uiso 1 1 calc R . .
H19B H 0.2631 0.5648 -0.0051 0.049 Uiso 1 1 calc R . .
H19C H 0.3639 0.6237 0.0422 0.049 Uiso 1 1 calc R . .
C20 C 0.4266(5) 0.1660(3) 0.0501(2) 0.0229(8) Uani 1 1 d . . .
H20A H 0.5469 0.1385 0.0225 0.027 Uiso 1 1 calc R . .
C21 C 0.3717(6) 0.0753(3) 0.1112(2) 0.0329(9) Uani 1 1 d . . .
H21A H 0.4519 0.0517 0.1519 0.049 Uiso 1 1 calc R . .
H21B H 0.3733 0.0172 0.0794 0.049 Uiso 1 1 calc R . .
H21C H 0.2553 0.0997 0.1410 0.049 Uiso 1 1 calc R . .
C22 C 0.3126(6) 0.1984(3) -0.0212(2) 0.0335(9) Uani 1 1 d . . .
H22A H 0.3458 0.2579 -0.0573 0.050 Uiso 1 1 calc R . .
H22B H 0.1913 0.2180 0.0037 0.050 Uiso 1 1 calc R . .
H22C H 0.3293 0.1396 -0.0547 0.050 Uiso 1 1 calc R . .
C23 C 0.7388(5) 0.3024(3) 0.2416(2) 0.0187(7) Uani 1 1 d . . .
H23A H 0.7444 0.3679 0.2642 0.022 Uiso 1 1 calc R . .
C24 C 0.7112(5) 0.2192(3) 0.3174(2) 0.0248(8) Uani 1 1 d . . .
H24A H 0.6034 0.2454 0.3539 0.037 Uiso 1 1 calc R . .
H24B H 0.8074 0.2058 0.3492 0.037 Uiso 1 1 calc R . .
H24C H 0.7056 0.1543 0.2965 0.037 Uiso 1 1 calc R . .
C25 C 0.9127(5) 0.2631(3) 0.1848(2) 0.0266(8) Uani 1 1 d . . .
H25A H 1.0077 0.2555 0.2165 0.040 Uiso 1 1 calc R . .
H25B H 0.9260 0.3136 0.1357 0.040 Uiso 1 1 calc R . .
H25C H 0.9140 0.1955 0.1664 0.040 Uiso 1 1 calc R . .
C26 C 0.3354(5) 0.8681(3) 0.3190(2) 0.0180(7) Uani 1 1 d . . .
C27 C 0.3894(5) 0.8083(3) 0.2459(2) 0.0194(7) Uani 1 1 d . . .
H27A H 0.4990 0.7618 0.2395 0.023 Uiso 1 1 calc R . .
C28 C 0.2795(5) 0.8184(3) 0.1828(2) 0.0224(8) Uani 1 1 d . . .
H28A H 0.3211 0.7837 0.1333 0.027 Uiso 1 1 calc R . .
C29 C 0.1089(5) 0.8806(3) 0.1952(2) 0.0251(8) Uani 1 1 d . . .
C30 C 0.0508(5) 0.9386(3) 0.2686(2) 0.0236(8) Uani 1 1 d . . .
H30A H -0.0617 0.9817 0.2764 0.028 Uiso 1 1 calc R . .
C31 C 0.1626(5) 0.9311(3) 0.3294(2) 0.0202(7) Uani 1 1 d . . .
H31A H 0.1218 0.9685 0.3776 0.024 Uiso 1 1 calc R . .
C32 C 0.4681(5) 0.8673(3) 0.3766(2) 0.0199(7) Uani 1 1 d . . .
H32A H 0.5502 0.7977 0.3765 0.024 Uiso 1 1 calc R . .
C33 C 0.3857(5) 0.8851(3) 0.4687(2) 0.0294(9) Uani 1 1 d . . .
H33A H 0.3131 0.8350 0.4900 0.044 Uiso 1 1 calc R . .
H33B H 0.3154 0.9562 0.4710 0.044 Uiso 1 1 calc R . .
H33C H 0.4766 0.8753 0.5033 0.044 Uiso 1 1 calc R . .
C34 C 0.5719(5) 0.9528(3) 0.3374(2) 0.0292(9) Uani 1 1 d . . .
H34A H 0.6589 0.9527 0.3722 0.044 Uiso 1 1 calc R . .
H34B H 0.4930 1.0215 0.3351 0.044 Uiso 1 1 calc R . .
H34C H 0.6284 0.9374 0.2806 0.044 Uiso 1 1 calc R . .
C35 C -0.0150(6) 0.8865(3) 0.1317(2) 0.0361(10) Uani 1 1 d . . .
H35A H -0.0911 0.9561 0.1286 0.054 Uiso 1 1 calc R . .
H35B H -0.0842 0.8340 0.1500 0.054 Uiso 1 1 calc R . .
H35C H 0.0518 0.8733 0.0762 0.054 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.045(3) . ?
Ru1 C9 2.101(3) . ?
Ru1 C27 2.173(3) . ?
Ru1 C26 2.209(3) . ?
Ru1 C31 2.206(3) . ?
Ru1 C30 2.264(3) . ?
Ru1 C28 2.280(3) . ?
Ru1 C29 2.294(3) . ?
Ru1 Cl1 2.4212(9) . ?
N1 N2 1.351(4) . ?
N1 C1 1.364(4) . ?
N1 C10 1.482(4) . ?
N2 N3 1.338(4) . ?
N3 C2 1.345(4) . ?
N3 C3 1.476(4) . ?
C1 C2 1.395(4) . ?
C2 C4 1.449(5) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.399(4) . ?
C4 C9 1.432(5) . ?
C5 C6 1.384(5) . ?
C5 H5A 0.9300 . ?
C6 C7 1.394(5) . ?
C6 H6A 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.397(5) . ?
C8 H8A 0.9300 . ?
C10 C11 1.524(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C16 1.410(5) . ?
C11 C12 1.416(5) . ?
C12 C13 1.402(5) . ?
C12 C17 1.519(5) . ?
C13 C14 1.388(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.395(5) . ?
C14 C20 1.514(5) . ?
C15 C16 1.396(5) . ?
C15 H15A 0.9300 . ?
C16 C23 1.527(4) . ?
C17 C18 1.529(5) . ?
C17 C19 1.539(5) . ?
C17 H17A 0.9800 . ?
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 C21 1.522(5) . ?
C20 C22 1.531(5) . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C25 1.524(5) . ?
C23 C24 1.531(5) . ?
C23 H23A 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C31 1.412(5) . ?
C26 C27 1.432(5) . ?
C26 C32 1.514(5) . ?
C27 C28 1.419(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.395(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.423(5) . ?
C29 C35 1.517(5) . ?
C30 C31 1.408(5) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 C33 1.520(5) . ?
C32 C34 1.539(5) . ?
C32 H32A 0.9800 . ?
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 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C9 76.97(13) . . ?
C1 Ru1 C27 93.02(13) . . ?
C9 Ru1 C27 134.06(13) . . ?
C1 Ru1 C26 106.56(13) . . ?
C9 Ru1 C26 101.52(12) . . ?
C27 Ru1 C26 38.14(12) . . ?
C1 Ru1 C31 139.61(12) . . ?
C9 Ru1 C31 91.65(13) . . ?
C27 Ru1 C31 67.30(13) . . ?
C26 Ru1 C31 37.31(12) . . ?
C1 Ru1 C30 171.32(13) . . ?
C9 Ru1 C30 109.28(13) . . ?
C27 Ru1 C30 78.30(13) . . ?
C26 Ru1 C30 66.73(13) . . ?
C31 Ru1 C30 36.68(12) . . ?
C1 Ru1 C28 107.96(13) . . ?
C9 Ru1 C28 168.54(13) . . ?
C27 Ru1 C28 37.07(12) . . ?
C26 Ru1 C28 67.30(12) . . ?
C31 Ru1 C28 77.89(13) . . ?
C30 Ru1 C28 64.78(13) . . ?
C1 Ru1 C29 139.04(13) . . ?
C9 Ru1 C29 142.95(14) . . ?
C27 Ru1 C29 66.01(13) . . ?
C26 Ru1 C29 79.00(12) . . ?
C31 Ru1 C29 66.12(13) . . ?
C30 Ru1 C29 36.38(13) . . ?
C28 Ru1 C29 35.52(13) . . ?
C1 Ru1 Cl1 87.41(9) . . ?
C9 Ru1 Cl1 83.81(10) . . ?
C27 Ru1 Cl1 141.17(9) . . ?
C26 Ru1 Cl1 165.80(9) . . ?
C31 Ru1 Cl1 130.32(10) . . ?
C30 Ru1 Cl1 99.11(9) . . ?
C28 Ru1 Cl1 106.49(9) . . ?
C29 Ru1 Cl1 88.81(10) . . ?
N2 N1 C1 114.7(3) . . ?
N2 N1 C10 115.9(3) . . ?
C1 N1 C10 129.4(3) . . ?
N3 N2 N1 102.7(2) . . ?
N2 N3 C2 112.4(2) . . ?
N2 N3 C3 117.3(3) . . ?
C2 N3 C3 130.3(3) . . ?
N1 C1 C2 102.3(3) . . ?
N1 C1 Ru1 140.6(2) . . ?
C2 C1 Ru1 117.1(2) . . ?
N3 C2 C1 107.9(3) . . ?
N3 C2 C4 134.2(3) . . ?
C1 C2 C4 117.9(3) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 C9 122.7(3) . . ?
C5 C4 C2 127.9(3) . . ?
C9 C4 C2 109.3(3) . . ?
C6 C5 C4 119.4(3) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C8 120.7(3) . . ?
C6 C7 H7A 119.6 . . ?
C8 C7 H7A 119.6 . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8A 119.0 . . ?
C9 C8 H8A 119.0 . . ?
C8 C9 C4 115.5(3) . . ?
C8 C9 Ru1 125.7(2) . . ?
C4 C9 Ru1 118.5(2) . . ?
N1 C10 C11 113.5(3) . . ?
N1 C10 H10A 108.9 . . ?
C11 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
C11 C10 H10B 108.9 . . ?
H10A C10 H10B 107.7 . . ?
C16 C11 C12 119.9(3) . . ?
C16 C11 C10 121.3(3) . . ?
C12 C11 C10 118.8(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C17 118.4(3) . . ?
C11 C12 C17 122.9(3) . . ?
C14 C13 C12 123.1(3) . . ?
C14 C13 H13A 118.4 . . ?
C12 C13 H13A 118.4 . . ?
C13 C14 C15 116.6(3) . . ?
C13 C14 C20 124.1(3) . . ?
C15 C14 C20 119.2(3) . . ?
C14 C15 C16 123.4(3) . . ?
C14 C15 H15A 118.3 . . ?
C16 C15 H15A 118.3 . . ?
C15 C16 C11 118.4(3) . . ?
C15 C16 C23 116.9(3) . . ?
C11 C16 C23 124.7(3) . . ?
C12 C17 C18 113.3(3) . . ?
C12 C17 C19 109.5(3) . . ?
C18 C17 C19 110.3(3) . . ?
C12 C17 H17A 107.9 . . ?
C18 C17 H17A 107.9 . . ?
C19 C17 H17A 107.9 . . ?
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 . . ?
C14 C20 C21 111.3(3) . . ?
C14 C20 C22 113.7(3) . . ?
C21 C20 C22 111.0(3) . . ?
C14 C20 H20A 106.8 . . ?
C21 C20 H20A 106.8 . . ?
C22 C20 H20A 106.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C23 C16 111.5(3) . . ?
C25 C23 C24 109.9(3) . . ?
C16 C23 C24 110.6(3) . . ?
C25 C23 H23A 108.3 . . ?
C16 C23 H23A 108.3 . . ?
C24 C23 H23A 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 117.1(3) . . ?
C31 C26 C32 123.7(3) . . ?
C27 C26 C32 119.0(3) . . ?
C31 C26 Ru1 71.25(19) . . ?
C27 C26 Ru1 69.60(19) . . ?
C32 C26 Ru1 133.9(2) . . ?
C28 C27 C26 121.5(3) . . ?
C28 C27 Ru1 75.5(2) . . ?
C26 C27 Ru1 72.26(19) . . ?
C28 C27 H27A 119.2 . . ?
C26 C27 H27A 119.2 . . ?
Ru1 C27 H27A 124.6 . . ?
C29 C28 C27 119.8(3) . . ?
C29 C28 Ru1 72.79(19) . . ?
C27 C28 Ru1 67.38(18) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
Ru1 C28 H28A 132.8 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 C35 120.8(3) . . ?
C30 C29 C35 119.8(4) . . ?
C28 C29 Ru1 71.69(19) . . ?
C30 C29 Ru1 70.65(19) . . ?
C35 C29 Ru1 129.6(3) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 Ru1 69.43(19) . . ?
C29 C30 Ru1 73.0(2) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
Ru1 C30 H30A 130.4 . . ?
C30 C31 C26 121.5(3) . . ?
C30 C31 Ru1 73.9(2) . . ?
C26 C31 Ru1 71.44(19) . . ?
C30 C31 H31A 119.3 . . ?
C26 C31 H31A 119.3 . . ?
Ru1 C31 H31A 127.6 . . ?
C26 C32 C33 113.4(3) . . ?
C26 C32 C34 107.9(3) . . ?
C33 C32 C34 111.0(3) . . ?
C26 C32 H32A 108.1 . . ?
C33 C32 H32A 108.1 . . ?
C34 C32 H32A 108.1 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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
C1 N1 N2 N3 0.9(4) . . . . ?
C10 N1 N2 N3 -179.5(3) . . . . ?
N1 N2 N3 C2 0.0(3) . . . . ?
N1 N2 N3 C3 179.1(3) . . . . ?
N2 N1 C1 C2 -1.3(4) . . . . ?
C10 N1 C1 C2 179.1(3) . . . . ?
N2 N1 C1 Ru1 177.8(3) . . . . ?
C10 N1 C1 Ru1 -1.7(6) . . . . ?
C9 Ru1 C1 N1 -179.1(4) . . . . ?
C27 Ru1 C1 N1 -44.5(4) . . . . ?
C26 Ru1 C1 N1 -80.8(4) . . . . ?
C31 Ru1 C1 N1 -102.2(4) . . . . ?
C30 Ru1 C1 N1 -42.2(10) . . . . ?
C28 Ru1 C1 N1 -9.8(4) . . . . ?
C29 Ru1 C1 N1 11.5(5) . . . . ?
Cl1 Ru1 C1 N1 96.7(4) . . . . ?
C9 Ru1 C1 C2 -0.1(2) . . . . ?
C27 Ru1 C1 C2 134.6(3) . . . . ?
C26 Ru1 C1 C2 98.3(3) . . . . ?
C31 Ru1 C1 C2 76.9(3) . . . . ?
C30 Ru1 C1 C2 136.8(8) . . . . ?
C28 Ru1 C1 C2 169.2(2) . . . . ?
C29 Ru1 C1 C2 -169.5(2) . . . . ?
Cl1 Ru1 C1 C2 -84.3(2) . . . . ?
N2 N3 C2 C1 -0.8(4) . . . . ?
C3 N3 C2 C1 -179.8(3) . . . . ?
N2 N3 C2 C4 178.9(3) . . . . ?
C3 N3 C2 C4 -0.2(6) . . . . ?
N1 C1 C2 N3 1.2(4) . . . . ?
Ru1 C1 C2 N3 -178.2(2) . . . . ?
N1 C1 C2 C4 -178.5(3) . . . . ?
Ru1 C1 C2 C4 2.1(4) . . . . ?
N3 C2 C4 C5 -7.5(6) . . . . ?
C1 C2 C4 C5 172.1(3) . . . . ?
N3 C2 C4 C9 176.8(4) . . . . ?
C1 C2 C4 C9 -3.6(4) . . . . ?
C9 C4 C5 C6 -1.8(5) . . . . ?
C2 C4 C5 C6 -177.0(3) . . . . ?
C4 C5 C6 C7 -0.1(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 C4 -1.4(5) . . . . ?
C7 C8 C9 Ru1 173.1(3) . . . . ?
C5 C4 C9 C8 2.5(5) . . . . ?
C2 C4 C9 C8 178.5(3) . . . . ?
C5 C4 C9 Ru1 -172.4(2) . . . . ?
C2 C4 C9 Ru1 3.5(4) . . . . ?
C1 Ru1 C9 C8 -176.4(3) . . . . ?
C27 Ru1 C9 C8 102.1(3) . . . . ?
C26 Ru1 C9 C8 79.0(3) . . . . ?
C31 Ru1 C9 C8 42.8(3) . . . . ?
C30 Ru1 C9 C8 9.9(3) . . . . ?
C28 Ru1 C9 C8 66.7(8) . . . . ?
C29 Ru1 C9 C8 -7.9(4) . . . . ?
Cl1 Ru1 C9 C8 -87.6(3) . . . . ?
C1 Ru1 C9 C4 -2.1(3) . . . . ?
C27 Ru1 C9 C4 -83.5(3) . . . . ?
C26 Ru1 C9 C4 -106.6(3) . . . . ?
C31 Ru1 C9 C4 -142.9(3) . . . . ?
C30 Ru1 C9 C4 -175.8(2) . . . . ?
C28 Ru1 C9 C4 -118.9(6) . . . . ?
C29 Ru1 C9 C4 166.4(2) . . . . ?
Cl1 Ru1 C9 C4 86.7(3) . . . . ?
N2 N1 C10 C11 55.5(4) . . . . ?
C1 N1 C10 C11 -124.9(3) . . . . ?
N1 C10 C11 C16 -90.6(4) . . . . ?
N1 C10 C11 C12 92.3(3) . . . . ?
C16 C11 C12 C13 -3.2(5) . . . . ?
C10 C11 C12 C13 174.0(3) . . . . ?
C16 C11 C12 C17 -178.4(3) . . . . ?
C10 C11 C12 C17 -1.2(5) . . . . ?
C11 C12 C13 C14 2.0(5) . . . . ?
C17 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C12 C13 C14 C20 -178.4(3) . . . . ?
C13 C14 C15 C16 -1.7(5) . . . . ?
C20 C14 C15 C16 177.2(3) . . . . ?
C14 C15 C16 C11 0.5(5) . . . . ?
C14 C15 C16 C23 -178.7(3) . . . . ?
C12 C11 C16 C15 2.0(5) . . . . ?
C10 C11 C16 C15 -175.1(3) . . . . ?
C12 C11 C16 C23 -178.9(3) . . . . ?
C10 C11 C16 C23 4.0(5) . . . . ?
C13 C12 C17 C18 43.8(4) . . . . ?
C11 C12 C17 C18 -141.0(3) . . . . ?
C13 C12 C17 C19 -79.8(4) . . . . ?
C11 C12 C17 C19 95.4(4) . . . . ?
C13 C14 C20 C21 -110.6(4) . . . . ?
C15 C14 C20 C21 70.6(4) . . . . ?
C13 C14 C20 C22 15.6(5) . . . . ?
C15 C14 C20 C22 -163.2(3) . . . . ?
C15 C16 C23 C25 55.7(4) . . . . ?
C11 C16 C23 C25 -123.5(3) . . . . ?
C15 C16 C23 C24 -66.9(4) . . . . ?
C11 C16 C23 C24 114.0(4) . . . . ?
C1 Ru1 C26 C31 -157.03(19) . . . . ?
C9 Ru1 C26 C31 -77.4(2) . . . . ?
C27 Ru1 C26 C31 129.8(3) . . . . ?
C30 Ru1 C26 C31 28.85(19) . . . . ?
C28 Ru1 C26 C31 100.0(2) . . . . ?
C29 Ru1 C26 C31 64.8(2) . . . . ?
Cl1 Ru1 C26 C31 33.5(5) . . . . ?
C1 Ru1 C26 C27 73.2(2) . . . . ?
C9 Ru1 C26 C27 152.8(2) . . . . ?
C31 Ru1 C26 C27 -129.8(3) . . . . ?
C30 Ru1 C26 C27 -101.0(2) . . . . ?
C28 Ru1 C26 C27 -29.80(19) . . . . ?
C29 Ru1 C26 C27 -65.0(2) . . . . ?
Cl1 Ru1 C26 C27 -96.3(4) . . . . ?
C1 Ru1 C26 C32 -38.0(4) . . . . ?
C9 Ru1 C26 C32 41.7(4) . . . . ?
C27 Ru1 C26 C32 -111.1(4) . . . . ?
C31 Ru1 C26 C32 119.0(4) . . . . ?
C30 Ru1 C26 C32 147.9(4) . . . . ?
C28 Ru1 C26 C32 -140.9(4) . . . . ?
C29 Ru1 C26 C32 -176.1(4) . . . . ?
Cl1 Ru1 C26 C32 152.6(3) . . . . ?
C31 C26 C27 C28 4.9(5) . . . . ?
C32 C26 C27 C28 -170.4(3) . . . . ?
Ru1 C26 C27 C28 59.8(3) . . . . ?
C31 C26 C27 Ru1 -54.8(3) . . . . ?
C32 C26 C27 Ru1 129.8(3) . . . . ?
C1 Ru1 C27 C28 116.3(2) . . . . ?
C9 Ru1 C27 C28 -169.0(2) . . . . ?
C26 Ru1 C27 C28 -130.5(3) . . . . ?
C31 Ru1 C27 C28 -100.2(2) . . . . ?
C30 Ru1 C27 C28 -63.4(2) . . . . ?
C29 Ru1 C27 C28 -27.3(2) . . . . ?
Cl1 Ru1 C27 C28 26.6(3) . . . . ?
C1 Ru1 C27 C26 -113.3(2) . . . . ?
C9 Ru1 C27 C26 -38.5(3) . . . . ?
C31 Ru1 C27 C26 30.32(19) . . . . ?
C30 Ru1 C27 C26 67.1(2) . . . . ?
C28 Ru1 C27 C26 130.5(3) . . . . ?
C29 Ru1 C27 C26 103.2(2) . . . . ?
Cl1 Ru1 C27 C26 157.11(15) . . . . ?
C26 C27 C28 C29 -5.7(5) . . . . ?
Ru1 C27 C28 C29 52.5(3) . . . . ?
C26 C27 C28 Ru1 -58.2(3) . . . . ?
C1 Ru1 C28 C29 155.8(2) . . . . ?
C9 Ru1 C28 C29 -90.2(7) . . . . ?
C27 Ru1 C28 C29 -133.9(3) . . . . ?
C26 Ru1 C28 C29 -103.3(2) . . . . ?
C31 Ru1 C28 C29 -65.7(2) . . . . ?
C30 Ru1 C28 C29 -29.3(2) . . . . ?
Cl1 Ru1 C28 C29 63.1(2) . . . . ?
C1 Ru1 C28 C27 -70.3(2) . . . . ?
C9 Ru1 C28 C27 43.7(8) . . . . ?
C26 Ru1 C28 C27 30.6(2) . . . . ?
C31 Ru1 C28 C27 68.2(2) . . . . ?
C30 Ru1 C28 C27 104.6(2) . . . . ?
C29 Ru1 C28 C27 133.9(3) . . . . ?
Cl1 Ru1 C28 C27 -162.96(18) . . . . ?
C27 C28 C29 C30 3.9(5) . . . . ?
Ru1 C28 C29 C30 54.0(3) . . . . ?
C27 C28 C29 C35 -175.8(3) . . . . ?
Ru1 C28 C29 C35 -125.7(3) . . . . ?
C27 C28 C29 Ru1 -50.1(3) . . . . ?
C1 Ru1 C29 C28 -36.5(3) . . . . ?
C9 Ru1 C29 C28 160.7(2) . . . . ?
C27 Ru1 C29 C28 28.4(2) . . . . ?
C26 Ru1 C29 C28 66.2(2) . . . . ?
C31 Ru1 C29 C28 103.0(2) . . . . ?
C30 Ru1 C29 C28 131.7(3) . . . . ?
Cl1 Ru1 C29 C28 -121.2(2) . . . . ?
C1 Ru1 C29 C30 -168.2(2) . . . . ?
C9 Ru1 C29 C30 29.1(3) . . . . ?
C27 Ru1 C29 C30 -103.3(2) . . . . ?
C26 Ru1 C29 C30 -65.5(2) . . . . ?
C31 Ru1 C29 C30 -28.6(2) . . . . ?
C28 Ru1 C29 C30 -131.7(3) . . . . ?
Cl1 Ru1 C29 C30 107.2(2) . . . . ?
C1 Ru1 C29 C35 78.7(4) . . . . ?
C9 Ru1 C29 C35 -84.1(4) . . . . ?
C27 Ru1 C29 C35 143.6(4) . . . . ?
C26 Ru1 C29 C35 -178.6(4) . . . . ?
C31 Ru1 C29 C35 -141.8(4) . . . . ?
C30 Ru1 C29 C35 -113.1(5) . . . . ?
C28 Ru1 C29 C35 115.2(5) . . . . ?
Cl1 Ru1 C29 C35 -6.0(4) . . . . ?
C28 C29 C30 C31 -1.8(5) . . . . ?
C35 C29 C30 C31 178.0(3) . . . . ?
Ru1 C29 C30 C31 52.8(3) . . . . ?
C28 C29 C30 Ru1 -54.5(3) . . . . ?
C35 C29 C30 Ru1 125.2(3) . . . . ?
C1 Ru1 C30 C31 -69.8(9) . . . . ?
C9 Ru1 C30 C31 65.3(2) . . . . ?
C27 Ru1 C30 C31 -67.6(2) . . . . ?
C26 Ru1 C30 C31 -29.3(2) . . . . ?
C28 Ru1 C30 C31 -104.1(2) . . . . ?
C29 Ru1 C30 C31 -132.8(3) . . . . ?
Cl1 Ru1 C30 C31 151.9(2) . . . . ?
C1 Ru1 C30 C29 63.0(9) . . . . ?
C9 Ru1 C30 C29 -161.9(2) . . . . ?
C27 Ru1 C30 C29 65.2(2) . . . . ?
C26 Ru1 C30 C29 103.5(2) . . . . ?
C31 Ru1 C30 C29 132.8(3) . . . . ?
C28 Ru1 C30 C29 28.7(2) . . . . ?
Cl1 Ru1 C30 C29 -75.3(2) . . . . ?
C29 C30 C31 C26 1.2(5) . . . . ?
Ru1 C30 C31 C26 55.6(3) . . . . ?
C29 C30 C31 Ru1 -54.4(3) . . . . ?
C27 C26 C31 C30 -2.7(5) . . . . ?
C32 C26 C31 C30 172.4(3) . . . . ?
Ru1 C26 C31 C30 -56.7(3) . . . . ?
C27 C26 C31 Ru1 54.0(3) . . . . ?
C32 C26 C31 Ru1 -130.8(3) . . . . ?
C1 Ru1 C31 C30 167.4(2) . . . . ?
C9 Ru1 C31 C30 -120.9(2) . . . . ?
C27 Ru1 C31 C30 101.2(2) . . . . ?
C26 Ru1 C31 C30 132.1(3) . . . . ?
C28 Ru1 C31 C30 63.8(2) . . . . ?
C29 Ru1 C31 C30 28.4(2) . . . . ?
Cl1 Ru1 C31 C30 -37.7(3) . . . . ?
C1 Ru1 C31 C26 35.3(3) . . . . ?
C9 Ru1 C31 C26 107.0(2) . . . . ?
C27 Ru1 C31 C26 -30.95(19) . . . . ?
C30 Ru1 C31 C26 -132.1(3) . . . . ?
C28 Ru1 C31 C26 -68.3(2) . . . . ?
C29 Ru1 C31 C26 -103.7(2) . . . . ?
Cl1 Ru1 C31 C26 -169.76(15) . . . . ?
C31 C26 C32 C33 32.7(5) . . . . ?
C27 C26 C32 C33 -152.3(3) . . . . ?
Ru1 C26 C32 C33 -63.4(4) . . . . ?
C31 C26 C32 C34 -90.7(4) . . . . ?
C27 C26 C32 C34 84.3(4) . . . . ?
Ru1 C26 C32 C34 173.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         1.627
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.103
_database_code_depnum_ccdc_archive 'CCDC 998717'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid008_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H56 Cl2 N6 Ru2'
_chemical_formula_weight         1038.07

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8559(5)
_cell_length_b                   11.0428(6)
_cell_length_c                   23.2448(13)
_cell_angle_alpha                100.090(3)
_cell_angle_beta                 96.685(3)
_cell_angle_gamma                109.776(2)
_cell_volume                     2301.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9788
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      28.31

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8539
_exptl_absorpt_correction_T_max  0.8539
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39917
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.32
_reflns_number_total             11159
_reflns_number_gt                9191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+22.6072P] where P=(Fo²+2Fc²)/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         11159
_refine_ls_number_parameters     567
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1605
_refine_ls_wR_factor_gt          0.1550
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.146
_refine_ls_shift/su_mean         0.001

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 0.83778(4) 0.16450(4) 0.347083(18) 0.01467(11) Uani 1 1 d . . .
Ru2 Ru 0.28477(4) 0.33458(4) 0.159312(18) 0.01569(11) Uani 1 1 d . . .
Cl1 Cl 0.75238(16) 0.12740(13) 0.24108(6) 0.0247(3) Uani 1 1 d . . .
Cl2 Cl 0.35416(15) 0.41010(13) 0.26649(5) 0.0221(3) Uani 1 1 d . . .
N1 N 0.5010(5) 0.1145(5) 0.3531(2) 0.0213(9) Uani 1 1 d . . .
N2 N 0.3721(5) 0.0084(5) 0.3438(2) 0.0279(11) Uani 1 1 d . . .
N3 N 0.4130(5) -0.0956(5) 0.3323(2) 0.0224(10) Uani 1 1 d . . .
N4 N 0.6286(5) 0.4695(5) 0.16119(19) 0.0195(9) Uani 1 1 d . . .
N5 N 0.7284(5) 0.5904(5) 0.1635(2) 0.0224(10) Uani 1 1 d . . .
N6 N 0.6463(5) 0.6645(5) 0.16257(19) 0.0194(9) Uani 1 1 d . . .
C1 C 0.6209(6) 0.0784(5) 0.3492(2) 0.0174(10) Uani 1 1 d . . .
C2 C 0.5604(5) -0.0586(5) 0.3355(2) 0.0167(10) Uani 1 1 d . . .
C3 C 0.2980(6) -0.2273(6) 0.3178(3) 0.0304(13) Uani 1 1 d . . .
H3A H 0.2017 -0.2198 0.3096 0.046 Uiso 1 1 calc R . .
H3B H 0.3027 -0.2691 0.3515 0.046 Uiso 1 1 calc R . .
H3C H 0.3126 -0.2813 0.2826 0.046 Uiso 1 1 calc R . .
C4 C 0.6594(6) -0.1278(5) 0.3263(2) 0.0175(10) Uani 1 1 d . . .
C5 C 0.8039(6) -0.0376(5) 0.3310(2) 0.0167(10) Uani 1 1 d . . .
C6 C 0.9102(6) -0.0936(5) 0.3204(2) 0.0213(11) Uani 1 1 d . . .
H6A H 1.0086 -0.0371 0.3222 0.026 Uiso 1 1 calc R . .
C7 C 0.8740(7) -0.2302(6) 0.3072(3) 0.0257(12) Uani 1 1 d . . .
H7A H 0.9480 -0.2650 0.2999 0.031 Uiso 1 1 calc R . .
C8 C 0.7325(7) -0.3159(5) 0.3045(2) 0.0245(12) Uani 1 1 d . . .
H8A H 0.7099 -0.4087 0.2965 0.029 Uiso 1 1 calc R . .
C9 C 0.6239(6) -0.2650(5) 0.3135(2) 0.0231(11) Uani 1 1 d . . .
H9A H 0.5258 -0.3229 0.3110 0.028 Uiso 1 1 calc R . .
C10 C 0.4957(6) 0.2452(6) 0.3700(3) 0.0260(12) Uani 1 1 d . . .
H10A H 0.3958 0.2416 0.3551 0.031 Uiso 1 1 calc R . .
H10B H 0.5653 0.3062 0.3510 0.031 Uiso 1 1 calc R . .
C11 C 0.5338(6) 0.2982(6) 0.4362(3) 0.0234(11) Uani 1 1 d . . .
C12 C 0.4803(7) 0.2183(6) 0.4749(3) 0.0315(13) Uani 1 1 d . . .
H12A H 0.4191 0.1282 0.4592 0.038 Uiso 1 1 calc R . .
C13 C 0.5148(8) 0.2680(7) 0.5361(3) 0.0385(15) Uani 1 1 d . . .
H13A H 0.4759 0.2127 0.5620 0.046 Uiso 1 1 calc R . .
C14 C 0.6070(8) 0.3997(7) 0.5595(3) 0.0377(15) Uani 1 1 d . . .
H14A H 0.6332 0.4343 0.6013 0.045 Uiso 1 1 calc R . .
C15 C 0.6599(7) 0.4792(6) 0.5212(3) 0.0338(14) Uani 1 1 d . . .
H15A H 0.7226 0.5688 0.5370 0.041 Uiso 1 1 calc R . .
C16 C 0.6231(6) 0.4304(6) 0.4602(3) 0.0279(12) Uani 1 1 d . . .
H16A H 0.6587 0.4871 0.4345 0.033 Uiso 1 1 calc R . .
C17 C 0.8232(8) 0.1029(9) 0.5064(4) 0.0479(19) Uani 1 1 d . . .
H17A H 0.7429 0.0510 0.4727 0.072 Uiso 1 1 calc R . .
H17B H 0.8065 0.1820 0.5251 0.072 Uiso 1 1 calc R . .
H17C H 0.8269 0.0493 0.5355 0.072 Uiso 1 1 calc R . .
C18 C 0.9681(6) 0.1438(6) 0.4844(2) 0.0242(11) Uani 1 1 d . . .
H18A H 0.9843 0.0612 0.4673 0.029 Uiso 1 1 calc R . .
C19 C 1.0964(8) 0.2253(7) 0.5358(3) 0.0387(16) Uani 1 1 d . . .
H19A H 1.1885 0.2479 0.5207 0.058 Uiso 1 1 calc R . .
H19B H 1.1000 0.1737 0.5658 0.058 Uiso 1 1 calc R . .
H19C H 1.0829 0.3066 0.5538 0.058 Uiso 1 1 calc R . .
C20 C 0.9710(5) 0.2204(5) 0.4364(2) 0.0172(10) Uani 1 1 d . . .
C21 C 0.8894(6) 0.3034(5) 0.4322(2) 0.0212(11) Uani 1 1 d . . .
H21A H 0.8109 0.2979 0.4564 0.025 Uiso 1 1 calc R . .
C22 C 0.9062(6) 0.3846(5) 0.3899(2) 0.0220(11) Uani 1 1 d . . .
H22A H 0.8346 0.4292 0.3833 0.026 Uiso 1 1 calc R . .
C23 C 0.9940(6) 0.3737(5) 0.3478(3) 0.0227(11) Uani 1 1 d . . .
C24 C 1.0756(6) 0.2888(5) 0.3502(2) 0.0206(11) Uani 1 1 d . . .
H24A H 1.1243 0.2686 0.3163 0.025 Uiso 1 1 calc R . .
C25 C 1.0640(6) 0.2149(5) 0.3943(2) 0.0183(10) Uani 1 1 d . . .
H25A H 1.1067 0.1443 0.3911 0.022 Uiso 1 1 calc R . .
C26 C 1.0021(7) 0.4482(6) 0.2989(3) 0.0309(13) Uani 1 1 d . . .
H26A H 1.0950 0.5243 0.3083 0.046 Uiso 1 1 calc R . .
H26B H 0.9199 0.4791 0.2955 0.046 Uiso 1 1 calc R . .
H26C H 0.9967 0.3896 0.2611 0.046 Uiso 1 1 calc R . .
C27 C 0.4881(5) 0.4657(5) 0.1586(2) 0.0176(10) Uani 1 1 d . . .
C28 C 0.5033(5) 0.5951(5) 0.1598(2) 0.0158(9) Uani 1 1 d . . .
C29 C 0.7204(7) 0.8074(6) 0.1685(3) 0.0291(13) Uani 1 1 d . . .
H29A H 0.8259 0.8283 0.1702 0.044 Uiso 1 1 calc R . .
H29B H 0.7047 0.8558 0.2051 0.044 Uiso 1 1 calc R . .
H29C H 0.6800 0.8333 0.1342 0.044 Uiso 1 1 calc R . .
C30 C 0.3720(6) 0.6278(5) 0.1594(2) 0.0176(10) Uani 1 1 d . . .
C31 C 0.2496(6) 0.5103(5) 0.1583(2) 0.0186(10) Uani 1 1 d . . .
C32 C 0.1153(6) 0.5281(6) 0.1584(3) 0.0255(12) Uani 1 1 d . . .
H32A H 0.0305 0.4547 0.1589 0.031 Uiso 1 1 calc R . .
C33 C 0.1015(7) 0.6486(7) 0.1577(3) 0.0304(13) Uani 1 1 d . . .
H33A H 0.0079 0.6557 0.1571 0.037 Uiso 1 1 calc R . .
C34 C 0.2228(8) 0.7595(7) 0.1578(3) 0.0327(14) Uani 1 1 d . . .
H34A H 0.2120 0.8414 0.1567 0.039 Uiso 1 1 calc R . .
C35 C 0.3599(7) 0.7494(6) 0.1597(3) 0.0263(12) Uani 1 1 d . . .
H35A H 0.4443 0.8249 0.1611 0.032 Uiso 1 1 calc R . .
C36 C 0.6826(7) 0.3598(6) 0.1624(2) 0.0244(12) Uani 1 1 d . . .
H36A H 0.6161 0.2940 0.1804 0.029 Uiso 1 1 calc R . .
H36B H 0.7811 0.3951 0.1882 0.029 Uiso 1 1 calc R . .
C37 C 0.6924(6) 0.2913(6) 0.1019(2) 0.0232(11) Uani 1 1 d . . .
C38 C 0.6644(7) 0.1574(6) 0.0911(3) 0.0298(13) Uani 1 1 d . . .
H38A H 0.6391 0.1107 0.1213 0.036 Uiso 1 1 calc R . .
C39 C 0.6731(7) 0.0908(7) 0.0356(3) 0.0362(15) Uani 1 1 d . . .
H39A H 0.6535 -0.0014 0.0281 0.043 Uiso 1 1 calc R . .
C40 C 0.7103(7) 0.1585(7) -0.0087(3) 0.0351(15) Uani 1 1 d . . .
H40A H 0.7153 0.1127 -0.0465 0.042 Uiso 1 1 calc R . .
C41 C 0.7400(8) 0.2933(8) 0.0025(3) 0.0388(16) Uani 1 1 d . . .
H41A H 0.7657 0.3402 -0.0277 0.047 Uiso 1 1 calc R . .
C42 C 0.7322(7) 0.3599(7) 0.0579(3) 0.0322(14) Uani 1 1 d . . .
H42A H 0.7541 0.4525 0.0657 0.039 Uiso 1 1 calc R . .
C43 C 0.3343(9) 0.3455(7) -0.0033(3) 0.050(2) Uani 1 1 d . . .
H43A H 0.3253 0.3781 -0.0396 0.075 Uiso 1 1 calc R . .
H43B H 0.3808 0.2798 -0.0091 0.075 Uiso 1 1 calc R . .
H43C H 0.3945 0.4195 0.0299 0.075 Uiso 1 1 calc R . .
C44 C 0.1831(8) 0.2823(7) 0.0104(3) 0.0330(14) Uani 1 1 d . . .
H44A H 0.1377 0.3510 0.0158 0.040 Uiso 1 1 calc R . .
C45 C 0.0833(8) 0.1673(8) -0.0416(3) 0.0425(17) Uani 1 1 d . . .
H45A H -0.0118 0.1253 -0.0308 0.064 Uiso 1 1 calc R . .
H45B H 0.1298 0.1022 -0.0500 0.064 Uiso 1 1 calc R . .
H45C H 0.0687 0.2015 -0.0770 0.064 Uiso 1 1 calc R . .
C46 C 0.1853(6) 0.2302(5) 0.0666(2) 0.0211(11) Uani 1 1 d . . .
C47 C 0.2964(6) 0.1853(5) 0.0881(2) 0.0209(11) Uani 1 1 d . . .
H47A H 0.3870 0.2036 0.0704 0.025 Uiso 1 1 calc R . .
C48 C 0.2876(8) 0.1265(5) 0.1380(3) 0.0290(13) Uani 1 1 d . . .
H48A H 0.3743 0.1093 0.1563 0.035 Uiso 1 1 calc R . .
C49 C 0.1726(9) 0.1233(6) 0.1701(3) 0.0395(18) Uani 1 1 d . . .
C50 C 0.0633(7) 0.1694(6) 0.1496(3) 0.0376(17) Uani 1 1 d . . .
H50A H -0.0059 0.1828 0.1760 0.045 Uiso 1 1 calc R . .
C51 C 0.0703(6) 0.2226(6) 0.0992(3) 0.0313(14) Uani 1 1 d . . .
H51A H 0.0034 0.2703 0.0901 0.038 Uiso 1 1 calc R . .
C52 C 0.1657(13) 0.0729(7) 0.2257(3) 0.069(3) Uani 1 1 d . . .
H52A H 0.1128 -0.0230 0.2155 0.103 Uiso 1 1 calc R . .
H52B H 0.1143 0.1153 0.2512 0.103 Uiso 1 1 calc R . .
H52C H 0.2656 0.0935 0.2469 0.103 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.035(5) . ?
Ru1 C5 2.099(5) . ?
Ru1 C21 2.168(5) . ?
Ru1 C20 2.187(5) . ?
Ru1 C25 2.205(5) . ?
Ru1 C24 2.265(5) . ?
Ru1 C22 2.289(5) . ?
Ru1 C23 2.298(5) . ?
Ru1 Cl1 2.4244(13) . ?
Ru2 C27 2.041(5) . ?
Ru2 C31 2.087(5) . ?
Ru2 C47 2.164(5) . ?
Ru2 C46 2.192(5) . ?
Ru2 C51 2.211(6) . ?
Ru2 C48 2.275(6) . ?
Ru2 C50 2.278(6) . ?
Ru2 C49 2.291(6) . ?
Ru2 Cl2 2.4206(13) . ?
N1 N2 1.369(7) . ?
N1 C1 1.376(7) . ?
N1 C10 1.449(7) . ?
N2 N3 1.336(7) . ?
N3 C2 1.359(7) . ?
N3 C3 1.462(7) . ?
N4 N5 1.352(7) . ?
N4 C27 1.365(6) . ?
N4 C36 1.483(7) . ?
N5 N6 1.331(7) . ?
N6 C28 1.345(7) . ?
N6 C29 1.471(7) . ?
C1 C2 1.386(7) . ?
C2 C4 1.441(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C9 1.402(7) . ?
C4 C5 1.414(7) . ?
C5 C6 1.409(7) . ?
C6 C7 1.395(8) . ?
C6 H6A 0.9500 . ?
C7 C8 1.382(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(8) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.502(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.392(9) . ?
C11 C16 1.396(8) . ?
C12 C13 1.389(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.396(10) . ?
C13 H13A 0.9500 . ?
C14 C15 1.381(10) . ?
C14 H14A 0.9500 . ?
C15 C16 1.383(9) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.523(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C20 1.512(7) . ?
C18 C19 1.528(8) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.417(7) . ?
C20 C25 1.422(7) . ?
C21 C22 1.431(8) . ?
C21 H21A 1.0000 . ?
C22 C23 1.396(8) . ?
C22 H22A 1.0000 . ?
C23 C24 1.431(8) . ?
C23 C26 1.510(8) . ?
C24 C25 1.410(7) . ?
C24 H24A 1.0000 . ?
C25 H25A 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.379(7) . ?
C28 C30 1.456(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.387(8) . ?
C30 C31 1.436(7) . ?
C31 C32 1.403(7) . ?
C32 C33 1.386(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.389(9) . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C36 C37 1.505(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.379(9) . ?
C37 C42 1.392(9) . ?
C38 C39 1.397(9) . ?
C38 H38A 0.9500 . ?
C39 C40 1.387(10) . ?
C39 H39A 0.9500 . ?
C40 C41 1.386(10) . ?
C40 H40A 0.9500 . ?
C41 C42 1.391(8) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.515(11) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C46 1.518(8) . ?
C44 C45 1.543(9) . ?
C44 H44A 1.0000 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.421(8) . ?
C46 C51 1.422(8) . ?
C47 C48 1.423(8) . ?
C47 H47A 1.0000 . ?
C48 C49 1.422(10) . ?
C48 H48A 1.0000 . ?
C49 C50 1.408(11) . ?
C49 C52 1.494(9) . ?
C50 C51 1.397(10) . ?
C50 H50A 1.0000 . ?
C51 H51A 1.0000 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
C1 Ru1 C5 77.0(2) . . ?
C1 Ru1 C21 94.8(2) . . ?
C5 Ru1 C21 128.0(2) . . ?
C1 Ru1 C20 110.71(19) . . ?
C5 Ru1 C20 96.79(19) . . ?
C21 Ru1 C20 38.0(2) . . ?
C1 Ru1 C25 145.1(2) . . ?
C5 Ru1 C25 90.58(19) . . ?
C21 Ru1 C25 67.3(2) . . ?
C20 Ru1 C25 37.79(19) . . ?
C1 Ru1 C24 171.6(2) . . ?
C5 Ru1 C24 111.3(2) . . ?
C21 Ru1 C24 78.9(2) . . ?
C20 Ru1 C24 67.55(19) . . ?
C25 Ru1 C24 36.75(19) . . ?
C1 Ru1 C22 106.7(2) . . ?
C5 Ru1 C22 164.1(2) . . ?
C21 Ru1 C22 37.3(2) . . ?
C20 Ru1 C22 67.39(19) . . ?
C25 Ru1 C22 77.6(2) . . ?
C24 Ru1 C22 64.9(2) . . ?
C1 Ru1 C23 135.6(2) . . ?
C5 Ru1 C23 146.6(2) . . ?
C21 Ru1 C23 66.4(2) . . ?
C20 Ru1 C23 79.50(19) . . ?
C25 Ru1 C23 66.07(19) . . ?
C24 Ru1 C23 36.5(2) . . ?
C22 Ru1 C23 35.4(2) . . ?
C1 Ru1 Cl1 84.35(15) . . ?
C5 Ru1 Cl1 86.46(14) . . ?
C21 Ru1 Cl1 144.55(16) . . ?
C20 Ru1 Cl1 164.94(14) . . ?
C25 Ru1 Cl1 127.81(14) . . ?
C24 Ru1 Cl1 97.55(14) . . ?
C22 Ru1 Cl1 109.13(14) . . ?
C23 Ru1 Cl1 89.67(15) . . ?
C27 Ru2 C31 76.6(2) . . ?
C27 Ru2 C47 93.5(2) . . ?
C31 Ru2 C47 131.3(2) . . ?
C27 Ru2 C46 106.8(2) . . ?
C31 Ru2 C46 98.8(2) . . ?
C47 Ru2 C46 38.1(2) . . ?
C27 Ru2 C51 140.0(2) . . ?
C31 Ru2 C51 89.8(2) . . ?
C47 Ru2 C51 67.6(2) . . ?
C46 Ru2 C51 37.7(2) . . ?
C27 Ru2 C48 108.7(2) . . ?
C31 Ru2 C48 166.0(2) . . ?
C47 Ru2 C48 37.3(2) . . ?
C46 Ru2 C48 67.3(2) . . ?
C51 Ru2 C48 77.9(2) . . ?
C27 Ru2 C50 172.1(2) . . ?
C31 Ru2 C50 108.4(2) . . ?
C47 Ru2 C50 78.6(2) . . ?
C46 Ru2 C50 66.8(2) . . ?
C51 Ru2 C50 36.2(3) . . ?
C48 Ru2 C50 65.0(3) . . ?
C27 Ru2 C49 140.4(3) . . ?
C31 Ru2 C49 142.3(3) . . ?
C47 Ru2 C49 66.8(2) . . ?
C46 Ru2 C49 79.1(2) . . ?
C51 Ru2 C49 65.4(3) . . ?
C48 Ru2 C49 36.3(3) . . ?
C50 Ru2 C49 35.9(3) . . ?
C27 Ru2 Cl2 85.04(14) . . ?
C31 Ru2 Cl2 87.36(14) . . ?
C47 Ru2 Cl2 139.95(15) . . ?
C46 Ru2 Cl2 167.59(15) . . ?
C51 Ru2 Cl2 132.37(16) . . ?
C48 Ru2 Cl2 105.82(15) . . ?
C50 Ru2 Cl2 101.09(18) . . ?
C49 Ru2 Cl2 89.42(15) . . ?
N2 N1 C1 113.0(5) . . ?
N2 N1 C10 117.5(4) . . ?
C1 N1 C10 129.2(5) . . ?
N3 N2 N1 103.6(4) . . ?
N2 N3 C2 112.0(4) . . ?
N2 N3 C3 117.7(5) . . ?
C2 N3 C3 130.3(5) . . ?
N5 N4 C27 114.0(4) . . ?
N5 N4 C36 117.7(4) . . ?
C27 N4 C36 128.3(5) . . ?
N6 N5 N4 102.6(4) . . ?
N5 N6 C28 112.7(4) . . ?
N5 N6 C29 118.3(5) . . ?
C28 N6 C29 128.8(5) . . ?
N1 C1 C2 103.4(4) . . ?
N1 C1 Ru1 138.6(4) . . ?
C2 C1 Ru1 117.3(4) . . ?
N3 C2 C1 107.9(5) . . ?
N3 C2 C4 134.9(5) . . ?
C1 C2 C4 117.1(5) . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N3 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C9 C4 C5 122.2(5) . . ?
C9 C4 C2 127.1(5) . . ?
C5 C4 C2 110.7(4) . . ?
C6 C5 C4 116.2(5) . . ?
C6 C5 Ru1 126.1(4) . . ?
C4 C5 Ru1 117.6(4) . . ?
C7 C6 C5 121.4(5) . . ?
C7 C6 H6A 119.3 . . ?
C5 C6 H6A 119.3 . . ?
C8 C7 C6 121.2(5) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
C8 C9 C4 119.8(5) . . ?
C8 C9 H9A 120.1 . . ?
C4 C9 H9A 120.1 . . ?
N1 C10 C11 112.1(5) . . ?
N1 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N1 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
C12 C11 C16 118.6(6) . . ?
C12 C11 C10 121.4(5) . . ?
C16 C11 C10 120.0(5) . . ?
C13 C12 C11 121.2(6) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C14 119.5(7) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 120.2(6) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C20 C18 C17 113.8(5) . . ?
C20 C18 C19 108.9(5) . . ?
C17 C18 C19 111.1(6) . . ?
C20 C18 H18A 107.6 . . ?
C17 C18 H18A 107.6 . . ?
C19 C18 H18A 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 117.3(5) . . ?
C21 C20 C18 123.1(5) . . ?
C25 C20 C18 119.5(5) . . ?
C21 C20 Ru1 70.3(3) . . ?
C25 C20 Ru1 71.8(3) . . ?
C18 C20 Ru1 130.9(4) . . ?
C20 C21 C22 121.5(5) . . ?
C20 C21 Ru1 71.7(3) . . ?
C22 C21 Ru1 75.9(3) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
Ru1 C21 H21A 119.1 . . ?
C23 C22 C21 119.8(5) . . ?
C23 C22 Ru1 72.6(3) . . ?
C21 C22 Ru1 66.7(3) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
Ru1 C22 H22A 119.0 . . ?
C22 C23 C24 119.6(5) . . ?
C22 C23 C26 121.0(5) . . ?
C24 C23 C26 119.4(5) . . ?
C22 C23 Ru1 71.9(3) . . ?
C24 C23 Ru1 70.5(3) . . ?
C26 C23 Ru1 128.9(4) . . ?
C25 C24 C23 119.6(5) . . ?
C25 C24 Ru1 69.3(3) . . ?
C23 C24 Ru1 73.0(3) . . ?
C25 C24 H24A 119.6 . . ?
C23 C24 H24A 119.6 . . ?
Ru1 C24 H24A 119.6 . . ?
C24 C25 C20 121.9(5) . . ?
C24 C25 Ru1 73.9(3) . . ?
C20 C25 Ru1 70.4(3) . . ?
C24 C25 H25A 118.5 . . ?
C20 C25 H25A 118.5 . . ?
Ru1 C25 H25A 118.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 C28 103.0(5) . . ?
N4 C27 Ru2 138.9(4) . . ?
C28 C27 Ru2 117.9(4) . . ?
N6 C28 C27 107.7(4) . . ?
N6 C28 C30 134.6(5) . . ?
C27 C28 C30 117.7(5) . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 123.4(5) . . ?
C35 C30 C28 128.0(5) . . ?
C31 C30 C28 108.6(4) . . ?
C32 C31 C30 114.6(5) . . ?
C32 C31 Ru2 126.2(4) . . ?
C30 C31 Ru2 119.2(4) . . ?
C33 C32 C31 122.5(6) . . ?
C33 C32 H32A 118.8 . . ?
C31 C32 H32A 118.8 . . ?
C32 C33 C34 120.9(5) . . ?
C32 C33 H33A 119.5 . . ?
C34 C33 H33A 119.5 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C30 C35 C34 119.2(6) . . ?
C30 C35 H35A 120.4 . . ?
C34 C35 H35A 120.4 . . ?
N4 C36 C37 113.7(4) . . ?
N4 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C38 C37 C42 119.9(5) . . ?
C38 C37 C36 118.2(5) . . ?
C42 C37 C36 121.9(5) . . ?
C37 C38 C39 119.8(6) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C41 C40 C39 119.7(6) . . ?
C41 C40 H40A 120.1 . . ?
C39 C40 H40A 120.1 . . ?
C40 C41 C42 119.9(7) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C41 C42 C37 120.3(6) . . ?
C41 C42 H42A 119.8 . . ?
C37 C42 H42A 119.8 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43 C44 C46 113.6(5) . . ?
C43 C44 C45 111.1(6) . . ?
C46 C44 C45 108.2(6) . . ?
C43 C44 H44A 107.9 . . ?
C46 C44 H44A 107.9 . . ?
C45 C44 H44A 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.6(5) . . ?
C47 C46 C44 123.0(5) . . ?
C51 C46 C44 119.4(5) . . ?
C47 C46 Ru2 69.9(3) . . ?
C51 C46 Ru2 71.9(3) . . ?
C44 C46 Ru2 130.3(4) . . ?
C46 C47 C48 121.2(5) . . ?
C46 C47 Ru2 72.0(3) . . ?
C48 C47 Ru2 75.6(3) . . ?
C46 C47 H47A 119.3 . . ?
C48 C47 H47A 119.3 . . ?
Ru2 C47 H47A 119.3 . . ?
C49 C48 C47 119.2(6) . . ?
C49 C48 Ru2 72.5(3) . . ?
C47 C48 Ru2 67.1(3) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
Ru2 C48 H48A 119.5 . . ?
C50 C49 C48 119.7(6) . . ?
C50 C49 C52 119.0(7) . . ?
C48 C49 C52 121.3(8) . . ?
C50 C49 Ru2 71.5(4) . . ?
C48 C49 Ru2 71.2(3) . . ?
C52 C49 Ru2 129.0(5) . . ?
C51 C50 C49 120.4(6) . . ?
C51 C50 Ru2 69.3(3) . . ?
C49 C50 Ru2 72.6(4) . . ?
C51 C50 H50A 119.1 . . ?
C49 C50 H50A 119.1 . . ?
Ru2 C50 H50A 119.1 . . ?
C50 C51 C46 121.7(6) . . ?
C50 C51 Ru2 74.5(4) . . ?
C46 C51 Ru2 70.4(3) . . ?
C50 C51 H51A 118.7 . . ?
C46 C51 H51A 118.7 . . ?
Ru2 C51 H51A 118.7 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
C1 N1 N2 N3 -1.7(6) . . . . ?
C10 N1 N2 N3 -176.7(5) . . . . ?
N1 N2 N3 C2 1.5(6) . . . . ?
N1 N2 N3 C3 -177.5(5) . . . . ?
C27 N4 N5 N6 0.3(6) . . . . ?
C36 N4 N5 N6 -179.1(4) . . . . ?
N4 N5 N6 C28 0.0(5) . . . . ?
N4 N5 N6 C29 176.1(4) . . . . ?
N2 N1 C1 C2 1.3(6) . . . . ?
C10 N1 C1 C2 175.6(5) . . . . ?
N2 N1 C1 Ru1 171.0(4) . . . . ?
C10 N1 C1 Ru1 -14.7(9) . . . . ?
C5 Ru1 C1 N1 -173.4(6) . . . . ?
C21 Ru1 C1 N1 58.6(6) . . . . ?
C20 Ru1 C1 N1 94.1(6) . . . . ?
C25 Ru1 C1 N1 114.8(6) . . . . ?
C24 Ru1 C1 N1 17.7(17) . . . . ?
C22 Ru1 C1 N1 22.5(6) . . . . ?
C23 Ru1 C1 N1 -2.1(7) . . . . ?
Cl1 Ru1 C1 N1 -85.8(6) . . . . ?
C5 Ru1 C1 C2 -4.7(4) . . . . ?
C21 Ru1 C1 C2 -132.6(4) . . . . ?
C20 Ru1 C1 C2 -97.1(4) . . . . ?
C25 Ru1 C1 C2 -76.4(5) . . . . ?
C24 Ru1 C1 C2 -173.5(12) . . . . ?
C22 Ru1 C1 C2 -168.7(4) . . . . ?
C23 Ru1 C1 C2 166.7(4) . . . . ?
Cl1 Ru1 C1 C2 83.0(4) . . . . ?
N2 N3 C2 C1 -0.7(6) . . . . ?
C3 N3 C2 C1 178.1(5) . . . . ?
N2 N3 C2 C4 -178.5(6) . . . . ?
C3 N3 C2 C4 0.3(10) . . . . ?
N1 C1 C2 N3 -0.3(6) . . . . ?
Ru1 C1 C2 N3 -172.7(3) . . . . ?
N1 C1 C2 C4 177.9(4) . . . . ?
Ru1 C1 C2 C4 5.5(6) . . . . ?
N3 C2 C4 C9 -4.0(10) . . . . ?
C1 C2 C4 C9 178.4(5) . . . . ?
N3 C2 C4 C5 175.1(6) . . . . ?
C1 C2 C4 C5 -2.5(7) . . . . ?
C9 C4 C5 C6 1.7(7) . . . . ?
C2 C4 C5 C6 -177.5(4) . . . . ?
C9 C4 C5 Ru1 177.7(4) . . . . ?
C2 C4 C5 Ru1 -1.5(6) . . . . ?
C1 Ru1 C5 C6 178.9(5) . . . . ?
C21 Ru1 C5 C6 -95.2(5) . . . . ?
C20 Ru1 C5 C6 -71.4(5) . . . . ?
C25 Ru1 C5 C6 -34.0(5) . . . . ?
C24 Ru1 C5 C6 -2.9(5) . . . . ?
C22 Ru1 C5 C6 -75.6(9) . . . . ?
C23 Ru1 C5 C6 9.8(7) . . . . ?
Cl1 Ru1 C5 C6 93.9(4) . . . . ?
C1 Ru1 C5 C4 3.3(4) . . . . ?
C21 Ru1 C5 C4 89.2(4) . . . . ?
C20 Ru1 C5 C4 113.1(4) . . . . ?
C25 Ru1 C5 C4 150.4(4) . . . . ?
C24 Ru1 C5 C4 -178.4(4) . . . . ?
C22 Ru1 C5 C4 108.8(7) . . . . ?
C23 Ru1 C5 C4 -165.7(4) . . . . ?
Cl1 Ru1 C5 C4 -81.7(4) . . . . ?
C4 C5 C6 C7 -1.2(8) . . . . ?
Ru1 C5 C6 C7 -176.8(4) . . . . ?
C5 C6 C7 C8 -0.5(9) . . . . ?
C6 C7 C8 C9 1.7(9) . . . . ?
C7 C8 C9 C4 -1.2(8) . . . . ?
C5 C4 C9 C8 -0.5(8) . . . . ?
C2 C4 C9 C8 178.5(5) . . . . ?
N2 N1 C10 C11 95.4(6) . . . . ?
C1 N1 C10 C11 -78.7(7) . . . . ?
N1 C10 C11 C12 -42.2(7) . . . . ?
N1 C10 C11 C16 138.7(5) . . . . ?
C16 C11 C12 C13 -0.2(9) . . . . ?
C10 C11 C12 C13 -179.4(6) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
C12 C13 C14 C15 1.4(11) . . . . ?
C13 C14 C15 C16 -0.1(10) . . . . ?
C14 C15 C16 C11 -1.4(9) . . . . ?
C12 C11 C16 C15 1.6(9) . . . . ?
C10 C11 C16 C15 -179.2(5) . . . . ?
C17 C18 C20 C21 30.4(8) . . . . ?
C19 C18 C20 C21 -94.1(6) . . . . ?
C17 C18 C20 C25 -152.3(6) . . . . ?
C19 C18 C20 C25 83.2(7) . . . . ?
C17 C18 C20 Ru1 -61.5(7) . . . . ?
C19 C18 C20 Ru1 174.0(5) . . . . ?
C1 Ru1 C20 C21 -70.2(3) . . . . ?
C5 Ru1 C20 C21 -148.8(3) . . . . ?
C25 Ru1 C20 C21 129.1(4) . . . . ?
C24 Ru1 C20 C21 101.0(3) . . . . ?
C22 Ru1 C20 C21 29.9(3) . . . . ?
C23 Ru1 C20 C21 64.8(3) . . . . ?
Cl1 Ru1 C20 C21 109.5(6) . . . . ?
C1 Ru1 C20 C25 160.7(3) . . . . ?
C5 Ru1 C20 C25 82.1(3) . . . . ?
C21 Ru1 C20 C25 -129.1(4) . . . . ?
C24 Ru1 C20 C25 -28.1(3) . . . . ?
C22 Ru1 C20 C25 -99.1(3) . . . . ?
C23 Ru1 C20 C25 -64.3(3) . . . . ?
Cl1 Ru1 C20 C25 -19.6(7) . . . . ?
C1 Ru1 C20 C18 47.1(6) . . . . ?
C5 Ru1 C20 C18 -31.5(5) . . . . ?
C21 Ru1 C20 C18 117.3(6) . . . . ?
C25 Ru1 C20 C18 -113.6(6) . . . . ?
C24 Ru1 C20 C18 -141.8(6) . . . . ?
C22 Ru1 C20 C18 147.2(6) . . . . ?
C23 Ru1 C20 C18 -177.9(5) . . . . ?
Cl1 Ru1 C20 C18 -133.2(5) . . . . ?
C25 C20 C21 C22 -3.7(7) . . . . ?
C18 C20 C21 C22 173.6(5) . . . . ?
Ru1 C20 C21 C22 -59.8(5) . . . . ?
C25 C20 C21 Ru1 56.1(4) . . . . ?
C18 C20 C21 Ru1 -126.6(5) . . . . ?
C1 Ru1 C21 C20 118.0(3) . . . . ?
C5 Ru1 C21 C20 40.8(4) . . . . ?
C25 Ru1 C21 C20 -31.0(3) . . . . ?
C24 Ru1 C21 C20 -67.6(3) . . . . ?
C22 Ru1 C21 C20 -130.5(5) . . . . ?
C23 Ru1 C21 C20 -103.7(3) . . . . ?
Cl1 Ru1 C21 C20 -155.0(2) . . . . ?
C1 Ru1 C21 C22 -111.5(3) . . . . ?
C5 Ru1 C21 C22 171.3(3) . . . . ?
C20 Ru1 C21 C22 130.5(5) . . . . ?
C25 Ru1 C21 C22 99.5(3) . . . . ?
C24 Ru1 C21 C22 62.9(3) . . . . ?
C23 Ru1 C21 C22 26.8(3) . . . . ?
Cl1 Ru1 C21 C22 -24.5(5) . . . . ?
C20 C21 C22 C23 6.2(8) . . . . ?
Ru1 C21 C22 C23 -51.6(5) . . . . ?
C20 C21 C22 Ru1 57.8(4) . . . . ?
C1 Ru1 C22 C23 -149.9(3) . . . . ?
C5 Ru1 C22 C23 108.7(7) . . . . ?
C21 Ru1 C22 C23 134.6(5) . . . . ?
C20 Ru1 C22 C23 104.2(4) . . . . ?
C25 Ru1 C22 C23 65.9(3) . . . . ?
C24 Ru1 C22 C23 29.3(3) . . . . ?
Cl1 Ru1 C22 C23 -60.1(3) . . . . ?
C1 Ru1 C22 C21 75.5(3) . . . . ?
C5 Ru1 C22 C21 -25.8(9) . . . . ?
C20 Ru1 C22 C21 -30.4(3) . . . . ?
C25 Ru1 C22 C21 -68.7(3) . . . . ?
C24 Ru1 C22 C21 -105.3(4) . . . . ?
C23 Ru1 C22 C21 -134.6(5) . . . . ?
Cl1 Ru1 C22 C21 165.3(3) . . . . ?
C21 C22 C23 C24 -4.9(8) . . . . ?
Ru1 C22 C23 C24 -53.9(4) . . . . ?
C21 C22 C23 C26 174.0(5) . . . . ?
Ru1 C22 C23 C26 125.0(5) . . . . ?
C21 C22 C23 Ru1 49.0(4) . . . . ?
C1 Ru1 C23 C22 43.4(4) . . . . ?
C5 Ru1 C23 C22 -152.0(4) . . . . ?
C21 Ru1 C23 C22 -28.1(3) . . . . ?
C20 Ru1 C23 C22 -65.5(3) . . . . ?
C25 Ru1 C23 C22 -102.7(4) . . . . ?
C24 Ru1 C23 C22 -131.8(5) . . . . ?
Cl1 Ru1 C23 C22 125.0(3) . . . . ?
C1 Ru1 C23 C24 175.2(3) . . . . ?
C5 Ru1 C23 C24 -20.1(5) . . . . ?
C21 Ru1 C23 C24 103.7(4) . . . . ?
C20 Ru1 C23 C24 66.3(3) . . . . ?
C25 Ru1 C23 C24 29.1(3) . . . . ?
C22 Ru1 C23 C24 131.8(5) . . . . ?
Cl1 Ru1 C23 C24 -103.2(3) . . . . ?
C1 Ru1 C23 C26 -72.3(6) . . . . ?
C5 Ru1 C23 C26 92.3(6) . . . . ?
C21 Ru1 C23 C26 -143.8(6) . . . . ?
C20 Ru1 C23 C26 178.8(6) . . . . ?
C25 Ru1 C23 C26 141.6(6) . . . . ?
C24 Ru1 C23 C26 112.5(7) . . . . ?
C22 Ru1 C23 C26 -115.7(7) . . . . ?
Cl1 Ru1 C23 C26 9.3(5) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C26 C23 C24 C25 -177.5(5) . . . . ?
Ru1 C23 C24 C25 -53.2(4) . . . . ?
C22 C23 C24 Ru1 54.6(5) . . . . ?
C26 C23 C24 Ru1 -124.4(5) . . . . ?
C1 Ru1 C24 C25 108.6(13) . . . . ?
C5 Ru1 C24 C25 -59.8(3) . . . . ?
C21 Ru1 C24 C25 66.9(3) . . . . ?
C20 Ru1 C24 C25 28.9(3) . . . . ?
C22 Ru1 C24 C25 103.5(3) . . . . ?
C23 Ru1 C24 C25 132.0(5) . . . . ?
Cl1 Ru1 C24 C25 -148.9(3) . . . . ?
C1 Ru1 C24 C23 -23.4(15) . . . . ?
C5 Ru1 C24 C23 168.3(3) . . . . ?
C21 Ru1 C24 C23 -65.1(3) . . . . ?
C20 Ru1 C24 C23 -103.1(4) . . . . ?
C25 Ru1 C24 C23 -132.0(5) . . . . ?
C22 Ru1 C24 C23 -28.5(3) . . . . ?
Cl1 Ru1 C24 C23 79.1(3) . . . . ?
C23 C24 C25 C20 1.0(8) . . . . ?
Ru1 C24 C25 C20 -53.9(4) . . . . ?
C23 C24 C25 Ru1 54.9(4) . . . . ?
C21 C20 C25 C24 0.1(7) . . . . ?
C18 C20 C25 C24 -177.3(5) . . . . ?
Ru1 C20 C25 C24 55.5(5) . . . . ?
C21 C20 C25 Ru1 -55.3(4) . . . . ?
C18 C20 C25 Ru1 127.3(5) . . . . ?
C1 Ru1 C25 C24 -165.9(4) . . . . ?
C5 Ru1 C25 C24 126.4(3) . . . . ?
C21 Ru1 C25 C24 -102.1(4) . . . . ?
C20 Ru1 C25 C24 -133.3(5) . . . . ?
C22 Ru1 C25 C24 -64.4(3) . . . . ?
C23 Ru1 C25 C24 -29.0(3) . . . . ?
Cl1 Ru1 C25 C24 40.4(4) . . . . ?
C1 Ru1 C25 C20 -32.7(5) . . . . ?
C5 Ru1 C25 C20 -100.4(3) . . . . ?
C21 Ru1 C25 C20 31.2(3) . . . . ?
C24 Ru1 C25 C20 133.3(5) . . . . ?
C22 Ru1 C25 C20 68.9(3) . . . . ?
C23 Ru1 C25 C20 104.3(3) . . . . ?
Cl1 Ru1 C25 C20 173.7(2) . . . . ?
N5 N4 C27 C28 -0.4(6) . . . . ?
C36 N4 C27 C28 178.8(5) . . . . ?
N5 N4 C27 Ru2 -175.2(4) . . . . ?
C36 N4 C27 Ru2 4.0(9) . . . . ?
C31 Ru2 C27 N4 176.3(6) . . . . ?
C47 Ru2 C27 N4 -52.0(6) . . . . ?
C46 Ru2 C27 N4 -88.4(6) . . . . ?
C51 Ru2 C27 N4 -110.5(6) . . . . ?
C48 Ru2 C27 N4 -17.2(6) . . . . ?
C50 Ru2 C27 N4 -53(2) . . . . ?
C49 Ru2 C27 N4 4.8(7) . . . . ?
Cl2 Ru2 C27 N4 87.8(5) . . . . ?
C31 Ru2 C27 C28 2.1(4) . . . . ?
C47 Ru2 C27 C28 133.7(4) . . . . ?
C46 Ru2 C27 C28 97.4(4) . . . . ?
C51 Ru2 C27 C28 75.3(5) . . . . ?
C48 Ru2 C27 C28 168.5(4) . . . . ?
C50 Ru2 C27 C28 132.5(18) . . . . ?
C49 Ru2 C27 C28 -169.5(4) . . . . ?
Cl2 Ru2 C27 C28 -86.4(4) . . . . ?
N5 N6 C28 C27 -0.3(6) . . . . ?
C29 N6 C28 C27 -175.8(5) . . . . ?
N5 N6 C28 C30 178.0(5) . . . . ?
C29 N6 C28 C30 2.5(9) . . . . ?
N4 C27 C28 N6 0.4(5) . . . . ?
Ru2 C27 C28 N6 176.5(3) . . . . ?
N4 C27 C28 C30 -178.2(4) . . . . ?
Ru2 C27 C28 C30 -2.1(6) . . . . ?
N6 C28 C30 C35 2.7(10) . . . . ?
C27 C28 C30 C35 -179.1(5) . . . . ?
N6 C28 C30 C31 -177.6(5) . . . . ?
C27 C28 C30 C31 0.6(6) . . . . ?
C35 C30 C31 C32 -0.9(8) . . . . ?
C28 C30 C31 C32 179.5(4) . . . . ?
C35 C30 C31 Ru2 -179.1(4) . . . . ?
C28 C30 C31 Ru2 1.2(6) . . . . ?
C27 Ru2 C31 C32 -179.8(5) . . . . ?
C47 Ru2 C31 C32 97.4(5) . . . . ?
C46 Ru2 C31 C32 74.9(5) . . . . ?
C51 Ru2 C31 C32 38.1(5) . . . . ?
C48 Ru2 C31 C32 66.3(11) . . . . ?
C50 Ru2 C31 C32 6.5(5) . . . . ?
C49 Ru2 C31 C32 -8.7(7) . . . . ?
Cl2 Ru2 C31 C32 -94.3(5) . . . . ?
C27 Ru2 C31 C30 -1.8(4) . . . . ?
C47 Ru2 C31 C30 -84.5(5) . . . . ?
C46 Ru2 C31 C30 -107.1(4) . . . . ?
C51 Ru2 C31 C30 -143.8(4) . . . . ?
C48 Ru2 C31 C30 -115.6(9) . . . . ?
C50 Ru2 C31 C30 -175.4(4) . . . . ?
C49 Ru2 C31 C30 169.4(4) . . . . ?
Cl2 Ru2 C31 C30 83.8(4) . . . . ?
C30 C31 C32 C33 1.9(8) . . . . ?
Ru2 C31 C32 C33 -180.0(4) . . . . ?
C31 C32 C33 C34 -1.0(9) . . . . ?
C32 C33 C34 C35 -1.0(9) . . . . ?
C31 C30 C35 C34 -1.1(8) . . . . ?
C28 C30 C35 C34 178.6(5) . . . . ?
C33 C34 C35 C30 2.0(9) . . . . ?
N5 N4 C36 C37 -86.7(6) . . . . ?
C27 N4 C36 C37 94.0(6) . . . . ?
N4 C36 C37 C38 -146.3(5) . . . . ?
N4 C36 C37 C42 35.4(8) . . . . ?
C42 C37 C38 C39 -1.3(9) . . . . ?
C36 C37 C38 C39 -179.7(5) . . . . ?
C37 C38 C39 C40 0.2(9) . . . . ?
C38 C39 C40 C41 0.5(10) . . . . ?
C39 C40 C41 C42 -0.1(10) . . . . ?
C40 C41 C42 C37 -1.0(10) . . . . ?
C38 C37 C42 C41 1.7(9) . . . . ?
C36 C37 C42 C41 -180.0(6) . . . . ?
C43 C44 C46 C47 -28.7(8) . . . . ?
C45 C44 C46 C47 95.1(7) . . . . ?
C43 C44 C46 C51 152.6(6) . . . . ?
C45 C44 C46 C51 -83.5(7) . . . . ?
C43 C44 C46 Ru2 62.0(7) . . . . ?
C45 C44 C46 Ru2 -174.1(4) . . . . ?
C27 Ru2 C46 C47 73.6(3) . . . . ?
C31 Ru2 C46 C47 152.2(3) . . . . ?
C51 Ru2 C46 C47 -129.7(5) . . . . ?
C48 Ru2 C46 C47 -30.1(3) . . . . ?
C50 Ru2 C46 C47 -101.5(4) . . . . ?
C49 Ru2 C46 C47 -66.1(4) . . . . ?
Cl2 Ru2 C46 C47 -88.6(7) . . . . ?
C27 Ru2 C46 C51 -156.7(4) . . . . ?
C31 Ru2 C46 C51 -78.1(4) . . . . ?
C47 Ru2 C46 C51 129.7(5) . . . . ?
C48 Ru2 C46 C51 99.7(4) . . . . ?
C50 Ru2 C46 C51 28.3(4) . . . . ?
C49 Ru2 C46 C51 63.7(4) . . . . ?
Cl2 Ru2 C46 C51 41.1(9) . . . . ?
C27 Ru2 C46 C44 -43.1(6) . . . . ?
C31 Ru2 C46 C44 35.4(6) . . . . ?
C47 Ru2 C46 C44 -116.7(7) . . . . ?
C51 Ru2 C46 C44 113.6(7) . . . . ?
C48 Ru2 C46 C44 -146.8(6) . . . . ?
C50 Ru2 C46 C44 141.8(6) . . . . ?
C49 Ru2 C46 C44 177.2(6) . . . . ?
Cl2 Ru2 C46 C44 154.7(5) . . . . ?
C51 C46 C47 C48 4.3(8) . . . . ?
C44 C46 C47 C48 -174.4(5) . . . . ?
Ru2 C46 C47 C48 59.8(5) . . . . ?
C51 C46 C47 Ru2 -55.6(4) . . . . ?
C44 C46 C47 Ru2 125.8(5) . . . . ?
C27 Ru2 C47 C46 -113.1(3) . . . . ?
C31 Ru2 C47 C46 -37.9(4) . . . . ?
C51 Ru2 C47 C46 30.6(3) . . . . ?
C48 Ru2 C47 C46 130.2(5) . . . . ?
C50 Ru2 C47 C46 66.7(4) . . . . ?
C49 Ru2 C47 C46 102.4(4) . . . . ?
Cl2 Ru2 C47 C46 160.5(3) . . . . ?
C27 Ru2 C47 C48 116.7(4) . . . . ?
C31 Ru2 C47 C48 -168.1(3) . . . . ?
C46 Ru2 C47 C48 -130.2(5) . . . . ?
C51 Ru2 C47 C48 -99.6(4) . . . . ?
C50 Ru2 C47 C48 -63.5(4) . . . . ?
C49 Ru2 C47 C48 -27.8(4) . . . . ?
Cl2 Ru2 C47 C48 30.3(5) . . . . ?
C46 C47 C48 C49 -5.7(8) . . . . ?
Ru2 C47 C48 C49 52.4(5) . . . . ?
C46 C47 C48 Ru2 -58.1(5) . . . . ?
C27 Ru2 C48 C49 156.2(4) . . . . ?
C31 Ru2 C48 C49 -93.7(10) . . . . ?
C47 Ru2 C48 C49 -133.5(6) . . . . ?
C46 Ru2 C48 C49 -102.8(4) . . . . ?
C51 Ru2 C48 C49 -64.8(4) . . . . ?
C50 Ru2 C48 C49 -28.9(4) . . . . ?
Cl2 Ru2 C48 C49 66.2(4) . . . . ?
C27 Ru2 C48 C47 -70.2(4) . . . . ?
C31 Ru2 C48 C47 39.9(11) . . . . ?
C46 Ru2 C48 C47 30.7(3) . . . . ?
C51 Ru2 C48 C47 68.7(4) . . . . ?
C50 Ru2 C48 C47 104.6(4) . . . . ?
C49 Ru2 C48 C47 133.5(6) . . . . ?
Cl2 Ru2 C48 C47 -160.3(3) . . . . ?
C47 C48 C49 C50 4.7(8) . . . . ?
Ru2 C48 C49 C50 54.6(5) . . . . ?
C47 C48 C49 C52 -174.8(6) . . . . ?
Ru2 C48 C49 C52 -124.9(6) . . . . ?
C47 C48 C49 Ru2 -50.0(5) . . . . ?
C27 Ru2 C49 C50 -168.5(4) . . . . ?
C31 Ru2 C49 C50 25.1(5) . . . . ?
C47 Ru2 C49 C50 -103.1(4) . . . . ?
C46 Ru2 C49 C50 -65.3(4) . . . . ?
C51 Ru2 C49 C50 -28.2(4) . . . . ?
C48 Ru2 C49 C50 -131.7(5) . . . . ?
Cl2 Ru2 C49 C50 110.0(4) . . . . ?
C27 Ru2 C49 C48 -36.8(5) . . . . ?
C31 Ru2 C49 C48 156.7(4) . . . . ?
C47 Ru2 C49 C48 28.6(3) . . . . ?
C46 Ru2 C49 C48 66.4(4) . . . . ?
C51 Ru2 C49 C48 103.5(4) . . . . ?
C50 Ru2 C49 C48 131.7(5) . . . . ?
Cl2 Ru2 C49 C48 -118.3(4) . . . . ?
C27 Ru2 C49 C52 78.6(9) . . . . ?
C31 Ru2 C49 C52 -87.8(9) . . . . ?
C47 Ru2 C49 C52 144.0(9) . . . . ?
C46 Ru2 C49 C52 -178.1(9) . . . . ?
C51 Ru2 C49 C52 -141.1(9) . . . . ?
C48 Ru2 C49 C52 115.5(10) . . . . ?
C50 Ru2 C49 C52 -112.8(10) . . . . ?
Cl2 Ru2 C49 C52 -2.8(9) . . . . ?
C48 C49 C50 C51 -2.4(9) . . . . ?
C52 C49 C50 C51 177.1(6) . . . . ?
Ru2 C49 C50 C51 52.1(5) . . . . ?
C48 C49 C50 Ru2 -54.5(5) . . . . ?
C52 C49 C50 Ru2 125.0(6) . . . . ?
C27 Ru2 C50 C51 -66(2) . . . . ?
C31 Ru2 C50 C51 62.6(4) . . . . ?
C47 Ru2 C50 C51 -67.4(4) . . . . ?
C46 Ru2 C50 C51 -29.3(4) . . . . ?
C48 Ru2 C50 C51 -104.1(4) . . . . ?
C49 Ru2 C50 C51 -133.3(6) . . . . ?
Cl2 Ru2 C50 C51 153.5(3) . . . . ?
C27 Ru2 C50 C49 67(2) . . . . ?
C31 Ru2 C50 C49 -164.2(3) . . . . ?
C47 Ru2 C50 C49 65.9(4) . . . . ?
C46 Ru2 C50 C49 104.0(4) . . . . ?
C51 Ru2 C50 C49 133.3(6) . . . . ?
C48 Ru2 C50 C49 29.2(3) . . . . ?
Cl2 Ru2 C50 C49 -73.2(3) . . . . ?
C49 C50 C51 C46 1.0(9) . . . . ?
Ru2 C50 C51 C46 54.6(5) . . . . ?
C49 C50 C51 Ru2 -53.6(5) . . . . ?
C47 C46 C51 C50 -1.9(8) . . . . ?
C44 C46 C51 C50 176.8(5) . . . . ?
Ru2 C46 C51 C50 -56.5(5) . . . . ?
C47 C46 C51 Ru2 54.6(4) . . . . ?
C44 C46 C51 Ru2 -126.7(5) . . . . ?
C27 Ru2 C51 C50 168.7(4) . . . . ?
C31 Ru2 C51 C50 -122.6(4) . . . . ?
C47 Ru2 C51 C50 101.7(4) . . . . ?
C46 Ru2 C51 C50 132.6(6) . . . . ?
C48 Ru2 C51 C50 64.1(4) . . . . ?
C49 Ru2 C51 C50 28.0(4) . . . . ?
Cl2 Ru2 C51 C50 -36.4(5) . . . . ?
C27 Ru2 C51 C46 36.1(5) . . . . ?
C31 Ru2 C51 C46 104.8(4) . . . . ?
C47 Ru2 C51 C46 -30.9(3) . . . . ?
C48 Ru2 C51 C46 -68.5(4) . . . . ?
C50 Ru2 C51 C46 -132.6(6) . . . . ?
C49 Ru2 C51 C46 -104.6(4) . . . . ?
Cl2 Ru2 C51 C46 -169.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         2.832
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.159
_database_code_depnum_ccdc_archive 'CCDC 998718'
#######################################################################
#
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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_d13146twin5

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cl N3 Ru'
_chemical_formula_sum            'C26 H28 Cl N3 Ru'
_chemical_formula_weight         519.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.5553(3)
_cell_length_b                   12.2056(6)
_cell_length_c                   15.7841(11)
_cell_angle_alpha                69.259(4)
_cell_angle_beta                 83.419(4)
_cell_angle_gamma                85.390(3)
_cell_volume                     1172.20(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    147(2)
_cell_measurement_reflns_used    8269
_cell_measurement_theta_min      5.68
_cell_measurement_theta_max      66.06

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_F_000             532
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    6.588
_shelx_estimated_absorpt_T_min   0.505
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5686
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_process_details   'TWINABS (Bruker, 2007)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      147(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'ImuS with multi-layer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-DUO CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4173
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5.919
_diffrn_reflns_theta_max         65.578
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             4173
_reflns_number_gt                3988
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       APEX2
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
;
 Refined as a 3-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+2.8540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1029
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.31303(7) 0.48748(4) 0.28290(3) 0.01683(13) Uani 1 1 d . . . . .
Cl1 Cl 0.0199(2) 0.44516(14) 0.22022(10) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.5964(8) 0.5685(5) 0.1090(4) 0.0211(11) Uani 1 1 d . . . . .
N2 N 0.7185(8) 0.5427(5) 0.0449(4) 0.0251(12) Uani 1 1 d . . . . .
N3 N 0.6947(8) 0.4298(5) 0.0661(4) 0.0206(11) Uani 1 1 d . . . . .
C1 C 0.4944(9) 0.4781(6) 0.1720(4) 0.0199(13) Uani 1 1 d . . . . .
C2 C 0.6031(11) 0.6859(6) 0.1137(5) 0.0276(15) Uani 1 1 d . . . . .
H2A H 0.6637 0.7395 0.0546 0.033 Uiso 1 1 calc R U . . .
H2B H 0.6928 0.6826 0.1610 0.033 Uiso 1 1 calc R U . . .
C3 C 0.3933(12) 0.7335(6) 0.1354(5) 0.0309(16) Uani 1 1 d . . . . .
C4 C 0.2550(11) 0.6630(6) 0.2024(5) 0.0259(15) Uani 1 1 d . . . . .
C5 C 0.0641(12) 0.7156(6) 0.2180(6) 0.0343(16) Uani 1 1 d . . . . .
H5A H -0.0342 0.6707 0.2634 0.041 Uiso 1 1 calc R U . . .
C6 C 0.0146(13) 0.8322(8) 0.1687(7) 0.048(2) Uani 1 1 d . . . . .
H6A H -0.1162 0.8657 0.1811 0.058 Uiso 1 1 calc R U . . .
C7 C 0.1546(16) 0.9005(7) 0.1012(6) 0.049(2) Uani 1 1 d . . . . .
H7A H 0.1216 0.9800 0.0668 0.059 Uiso 1 1 calc R U . . .
C8 C 0.3428(14) 0.8483(6) 0.0862(6) 0.041(2) Uani 1 1 d . . . . .
H8A H 0.4406 0.8930 0.0404 0.050 Uiso 1 1 calc R U . . .
C9 C 0.5608(9) 0.3852(5) 0.1415(4) 0.0172(13) Uani 1 1 d . . . . .
C10 C 0.5215(10) 0.2593(6) 0.1779(4) 0.0221(14) Uani 1 1 d . . . . .
C11 C 0.6827(11) 0.1786(6) 0.2131(5) 0.0302(16) Uani 1 1 d . . . . .
H11A H 0.8125 0.2057 0.2163 0.036 Uiso 1 1 calc R U . . .
C12 C 0.6519(14) 0.0601(7) 0.2430(6) 0.0429(19) Uani 1 1 d . . . . .
H12A H 0.7609 0.0054 0.2664 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4612(15) 0.0206(6) 0.2391(6) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.4402 -0.0612 0.2601 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3019(13) 0.0997(7) 0.2047(6) 0.044(2) Uani 1 1 d . . . . .
H14A H 0.1723 0.0723 0.2016 0.053 Uiso 1 1 calc R U . . .
C15 C 0.3318(11) 0.2192(6) 0.1746(5) 0.0294(15) Uani 1 1 d . . . . .
H15A H 0.2220 0.2736 0.1517 0.035 Uiso 1 1 calc R U . . .
C16 C 0.8166(11) 0.3682(7) 0.0120(5) 0.0285(15) Uani 1 1 d . . . . .
H16A H 0.8536 0.4237 -0.0492 0.043 Uiso 1 1 calc R U . . .
H16B H 0.7360 0.3064 0.0078 0.043 Uiso 1 1 calc R U . . .
H16C H 0.9418 0.3331 0.0412 0.043 Uiso 1 1 calc R U . . .
C17 C 0.3267(9) 0.3140(5) 0.4064(4) 0.0203(13) Uani 1 1 d . . . . .
C18 C 0.1725(11) 0.3964(6) 0.4229(4) 0.0255(15) Uani 1 1 d . . . . .
H18A H 0.0250 0.3761 0.4312 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2181(10) 0.5098(7) 0.4170(4) 0.0282(14) Uani 1 1 d . . . . .
H19A H 0.1030 0.5670 0.4214 0.034 Uiso 1 1 calc R U . . .
C20 C 0.4195(10) 0.5512(6) 0.3836(4) 0.0255(15) Uani 1 1 d . . . . .
C21 C 0.5705(9) 0.4735(6) 0.3620(4) 0.0224(13) Uani 1 1 d . . . . .
H21A H 0.7054 0.5046 0.3296 0.027 Uiso 1 1 calc R U . . .
C22 C 0.5248(10) 0.3566(6) 0.3738(4) 0.0232(14) Uani 1 1 d . . . . .
H22A H 0.6265 0.3096 0.3469 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4694(12) 0.6734(7) 0.3731(5) 0.0365(18) Uani 1 1 d . . . . .
H23A H 0.5089 0.6741 0.4310 0.055 Uiso 1 1 calc R U . . .
H23B H 0.3485 0.7261 0.3558 0.055 Uiso 1 1 calc R U . . .
H23C H 0.5835 0.6997 0.3258 0.055 Uiso 1 1 calc R U . . .
C24 C 0.2832(12) 0.1876(6) 0.4253(5) 0.0298(16) Uani 1 1 d . . . . .
H24A H 0.3814 0.1585 0.3838 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0657(12) 0.1690(7) 0.4088(6) 0.0395(18) Uani 1 1 d . . . . .
H25A H 0.0378 0.2188 0.3469 0.059 Uiso 1 1 calc R U . . .
H25B H -0.0333 0.1897 0.4527 0.059 Uiso 1 1 calc R U . . .
H25C H 0.0531 0.0866 0.4162 0.059 Uiso 1 1 calc R U . . .
C26 C 0.3277(14) 0.1162(7) 0.5230(5) 0.046(2) Uani 1 1 d . . . . .
H26A H 0.4723 0.1224 0.5302 0.069 Uiso 1 1 calc R U . . .
H26B H 0.2995 0.0338 0.5364 0.069 Uiso 1 1 calc R U . . .
H26C H 0.2399 0.1465 0.5650 0.069 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.033(6) . ?
Ru1 C4 2.098(7) . ?
Ru1 C21 2.173(6) . ?
Ru1 C20 2.198(6) . ?
Ru1 C18 2.219(7) . ?
Ru1 C22 2.239(6) . ?
Ru1 C19 2.241(6) . ?
Ru1 C17 2.319(6) . ?
Ru1 Cl1 2.4281(15) . ?
N1 N2 1.327(8) . ?
N1 C1 1.358(8) . ?
N1 C2 1.465(8) . ?
N2 N3 1.315(8) . ?
N3 C9 1.364(8) . ?
N3 C16 1.461(8) . ?
C1 C9 1.402(9) . ?
C2 C3 1.501(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.375(10) . ?
C3 C4 1.393(10) . ?
C4 C5 1.397(10) . ?
C5 C6 1.391(11) . ?
C5 H5A 0.9500 . ?
C6 C7 1.393(14) . ?
C6 H6A 0.9500 . ?
C7 C8 1.378(13) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.471(9) . ?
C10 C15 1.385(10) . ?
C10 C11 1.405(10) . ?
C11 C12 1.377(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.392(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.384(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.387(10) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.410(9) . ?
C17 C18 1.436(9) . ?
C17 C24 1.509(9) . ?
C18 C19 1.408(10) . ?
C18 H18A 1.0000 . ?
C19 C20 1.427(9) . ?
C19 H19A 1.0000 . ?
C20 C21 1.413(9) . ?
C20 C23 1.500(10) . ?
C21 C22 1.424(9) . ?
C21 H21A 1.0000 . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.526(10) . ?
C24 C26 1.527(10) . ?
C24 H24A 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
C1 Ru1 C4 85.2(3) . . ?
C1 Ru1 C21 94.0(2) . . ?
C4 Ru1 C21 110.2(3) . . ?
C1 Ru1 C20 123.1(2) . . ?
C4 Ru1 C20 88.0(3) . . ?
C21 Ru1 C20 37.7(2) . . ?
C1 Ru1 C18 148.5(3) . . ?
C4 Ru1 C18 126.2(3) . . ?
C21 Ru1 C18 78.9(2) . . ?
C20 Ru1 C18 67.4(2) . . ?
C1 Ru1 C22 89.9(2) . . ?
C4 Ru1 C22 147.1(3) . . ?
C21 Ru1 C22 37.6(2) . . ?
C20 Ru1 C22 67.7(2) . . ?
C18 Ru1 C22 65.7(2) . . ?
C1 Ru1 C19 160.2(2) . . ?
C4 Ru1 C19 96.2(3) . . ?
C21 Ru1 C19 67.0(2) . . ?
C20 Ru1 C19 37.5(2) . . ?
C18 Ru1 C19 36.8(3) . . ?
C22 Ru1 C19 78.2(2) . . ?
C1 Ru1 C17 112.2(2) . . ?
C4 Ru1 C17 162.3(2) . . ?
C21 Ru1 C17 66.7(2) . . ?
C20 Ru1 C17 79.6(2) . . ?
C18 Ru1 C17 36.8(2) . . ?
C22 Ru1 C17 36.0(2) . . ?
C19 Ru1 C17 66.3(2) . . ?
C1 Ru1 Cl1 89.00(18) . . ?
C4 Ru1 Cl1 85.83(19) . . ?
C21 Ru1 Cl1 163.88(17) . . ?
C20 Ru1 Cl1 146.60(18) . . ?
C18 Ru1 Cl1 90.29(18) . . ?
C22 Ru1 Cl1 126.70(18) . . ?
C19 Ru1 Cl1 110.82(17) . . ?
C17 Ru1 Cl1 97.52(16) . . ?
N2 N1 C1 116.2(5) . . ?
N2 N1 C2 118.2(5) . . ?
C1 N1 C2 125.1(5) . . ?
N3 N2 N1 103.0(5) . . ?
N2 N3 C9 112.6(5) . . ?
N2 N3 C16 118.7(6) . . ?
C9 N3 C16 128.7(5) . . ?
N1 C1 C9 101.4(5) . . ?
N1 C1 Ru1 125.3(5) . . ?
C9 C1 Ru1 133.1(5) . . ?
N1 C2 C3 111.9(5) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C8 C3 C4 121.6(7) . . ?
C8 C3 C2 117.5(7) . . ?
C4 C3 C2 120.9(6) . . ?
C3 C4 C5 116.5(7) . . ?
C3 C4 Ru1 125.5(5) . . ?
C5 C4 Ru1 117.9(6) . . ?
C6 C5 C4 121.6(8) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C7 120.8(8) . . ?
C5 C6 H6A 119.6 . . ?
C7 C6 H6A 119.6 . . ?
C8 C7 C6 117.4(7) . . ?
C8 C7 H7A 121.3 . . ?
C6 C7 H7A 121.3 . . ?
C3 C8 C7 122.0(9) . . ?
C3 C8 H8A 119.0 . . ?
C7 C8 H8A 119.0 . . ?
N3 C9 C1 106.9(5) . . ?
N3 C9 C10 120.4(5) . . ?
C1 C9 C10 132.6(6) . . ?
C15 C10 C11 119.8(6) . . ?
C15 C10 C9 121.2(6) . . ?
C11 C10 C9 119.0(6) . . ?
C12 C11 C10 119.8(7) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 120.1(8) . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.3(7) . . ?
C14 C13 H13A 119.8 . . ?
C12 C13 H13A 119.8 . . ?
C13 C14 C15 119.9(8) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C10 C15 C14 120.1(7) . . ?
C10 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 116.3(6) . . ?
C22 C17 C24 121.2(6) . . ?
C18 C17 C24 122.5(6) . . ?
C22 C17 Ru1 68.9(3) . . ?
C18 C17 Ru1 67.8(4) . . ?
C24 C17 Ru1 135.9(5) . . ?
C19 C18 C17 122.6(6) . . ?
C19 C18 Ru1 72.4(4) . . ?
C17 C18 Ru1 75.4(4) . . ?
C19 C18 H18A 118.5 . . ?
C17 C18 H18A 118.5 . . ?
Ru1 C18 H18A 118.5 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 Ru1 70.7(4) . . ?
C20 C19 Ru1 69.6(3) . . ?
C18 C19 H19A 119.3 . . ?
C20 C19 H19A 119.3 . . ?
Ru1 C19 H19A 119.3 . . ?
C21 C20 C19 118.2(6) . . ?
C21 C20 C23 121.2(6) . . ?
C19 C20 C23 120.7(6) . . ?
C21 C20 Ru1 70.2(3) . . ?
C19 C20 Ru1 72.9(3) . . ?
C23 C20 Ru1 128.9(5) . . ?
C20 C21 C22 121.3(6) . . ?
C20 C21 Ru1 72.1(4) . . ?
C22 C21 Ru1 73.7(4) . . ?
C20 C21 H21A 119.1 . . ?
C22 C21 H21A 119.1 . . ?
Ru1 C21 H21A 119.1 . . ?
C17 C22 C21 121.5(6) . . ?
C17 C22 Ru1 75.1(4) . . ?
C21 C22 Ru1 68.7(3) . . ?
C17 C22 H22A 118.7 . . ?
C21 C22 H22A 118.7 . . ?
Ru1 C22 H22A 118.7 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C24 C25 114.0(6) . . ?
C17 C24 C26 108.5(6) . . ?
C25 C24 C26 110.8(6) . . ?
C17 C24 H24A 107.8 . . ?
C25 C24 H24A 107.8 . . ?
C26 C24 H24A 107.8 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C1 N1 N2 N3 0.6(7) . . . . ?
C2 N1 N2 N3 172.5(5) . . . . ?
N1 N2 N3 C9 0.1(7) . . . . ?
N1 N2 N3 C16 -176.8(5) . . . . ?
N2 N1 C1 C9 -1.0(7) . . . . ?
C2 N1 C1 C9 -172.3(6) . . . . ?
N2 N1 C1 Ru1 175.5(4) . . . . ?
C2 N1 C1 Ru1 4.2(9) . . . . ?
N2 N1 C2 C3 140.8(6) . . . . ?
C1 N1 C2 C3 -48.0(8) . . . . ?
N1 C2 C3 C8 -135.9(6) . . . . ?
N1 C2 C3 C4 43.3(9) . . . . ?
C8 C3 C4 C5 -1.2(10) . . . . ?
C2 C3 C4 C5 179.6(6) . . . . ?
C8 C3 C4 Ru1 -179.6(5) . . . . ?
C2 C3 C4 Ru1 1.3(9) . . . . ?
C3 C4 C5 C6 0.4(11) . . . . ?
Ru1 C4 C5 C6 178.9(6) . . . . ?
C4 C5 C6 C7 0.4(12) . . . . ?
C5 C6 C7 C8 -0.5(12) . . . . ?
C4 C3 C8 C7 1.1(12) . . . . ?
C2 C3 C8 C7 -179.7(7) . . . . ?
C6 C7 C8 C3 -0.2(12) . . . . ?
N2 N3 C9 C1 -0.7(7) . . . . ?
C16 N3 C9 C1 175.8(6) . . . . ?
N2 N3 C9 C10 -177.3(6) . . . . ?
C16 N3 C9 C10 -0.9(10) . . . . ?
N1 C1 C9 N3 0.9(6) . . . . ?
Ru1 C1 C9 N3 -175.1(5) . . . . ?
N1 C1 C9 C10 177.0(6) . . . . ?
Ru1 C1 C9 C10 1.0(11) . . . . ?
N3 C9 C10 C15 -112.3(7) . . . . ?
C1 C9 C10 C15 72.1(9) . . . . ?
N3 C9 C10 C11 65.1(8) . . . . ?
C1 C9 C10 C11 -110.6(8) . . . . ?
C15 C10 C11 C12 0.9(10) . . . . ?
C9 C10 C11 C12 -176.5(6) . . . . ?
C10 C11 C12 C13 -0.6(11) . . . . ?
C11 C12 C13 C14 0.4(12) . . . . ?
C12 C13 C14 C15 -0.5(13) . . . . ?
C11 C10 C15 C14 -1.0(10) . . . . ?
C9 C10 C15 C14 176.3(7) . . . . ?
C13 C14 C15 C10 0.8(12) . . . . ?
C22 C17 C18 C19 -7.0(9) . . . . ?
C24 C17 C18 C19 171.3(6) . . . . ?
Ru1 C17 C18 C19 -57.5(6) . . . . ?
C22 C17 C18 Ru1 50.5(5) . . . . ?
C24 C17 C18 Ru1 -131.2(6) . . . . ?
C17 C18 C19 C20 7.4(10) . . . . ?
Ru1 C18 C19 C20 -51.4(5) . . . . ?
C17 C18 C19 Ru1 58.9(6) . . . . ?
C18 C19 C20 C21 -3.5(9) . . . . ?
Ru1 C19 C20 C21 -55.4(5) . . . . ?
C18 C19 C20 C23 177.5(6) . . . . ?
Ru1 C19 C20 C23 125.5(6) . . . . ?
C18 C19 C20 Ru1 51.9(5) . . . . ?
C19 C20 C21 C22 -0.4(9) . . . . ?
C23 C20 C21 C22 178.6(6) . . . . ?
Ru1 C20 C21 C22 -57.2(5) . . . . ?
C19 C20 C21 Ru1 56.8(5) . . . . ?
C23 C20 C21 Ru1 -124.2(6) . . . . ?
C18 C17 C22 C21 2.8(9) . . . . ?
C24 C17 C22 C21 -175.4(6) . . . . ?
Ru1 C17 C22 C21 52.9(5) . . . . ?
C18 C17 C22 Ru1 -50.0(5) . . . . ?
C24 C17 C22 Ru1 131.7(6) . . . . ?
C20 C21 C22 C17 0.7(9) . . . . ?
Ru1 C21 C22 C17 -55.8(5) . . . . ?
C20 C21 C22 Ru1 56.5(5) . . . . ?
C22 C17 C24 C25 -148.0(7) . . . . ?
C18 C17 C24 C25 33.9(9) . . . . ?
Ru1 C17 C24 C25 -56.8(9) . . . . ?
C22 C17 C24 C26 88.0(8) . . . . ?
C18 C17 C24 C26 -90.1(8) . . . . ?
Ru1 C17 C24 C26 179.1(5) . . . . ?

_refine_diff_density_max         0.708
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.110

_shelxl_version_number           2013-3

# start Validation Reply Form
_vrf_PLAT019_d13146twin5         
;
PROBLEM: Check _diffrn_measured_fraction_theta_full/_max       0.954
RESPONSE: _diffrn_measured_fraction_theta_max   0.962
Still 96.2 % collected to  65.578 in theta
for tricinic with Cu radiation on this type of diffractometer.
;
# end Validation Reply Form

_database_code_depnum_ccdc_archive 'CCDC 998719'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_bid010_0ma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H21 Cl2 N3 Ru'
_chemical_formula_weight         463.36

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.6915(15)
_cell_length_b                   17.2977(16)
_cell_length_c                   7.9741(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.380(4)
_cell_angle_gamma                90.00
_cell_volume                     2105.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3398
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.22

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             936
_exptl_absorpt_coefficient_mu    1.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18390
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_av_sigmaI/netI    0.1334
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.46
_reflns_number_total             4820
_reflns_number_gt                2816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.262 0.250 0.006 175 76 ' '
2 0.738 0.750 0.049 175 76 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly benzene and hexane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 945.4 Ang^3. In the final cycles of refinement, 
this contribution (228) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155. 
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27. 
;
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0453P)²+0.0000P] where P=(Fo²+2Fc²)/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         4820
_refine_ls_number_parameters     229
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1099
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_restrained_S_all      0.912
_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 0.68342(3) 0.44565(2) 0.86370(5) 0.01928(13) Uani 1 1 d . . .
Cl1 Cl 0.67362(9) 0.36408(8) 0.61386(14) 0.0243(3) Uani 1 1 d . . .
Cl2 Cl 0.76995(9) 0.53745(8) 0.74358(15) 0.0288(3) Uani 1 1 d . . .
N1 N 0.7781(3) 0.3445(2) 1.1321(4) 0.0209(10) Uani 1 1 d . . .
N2 N 0.8482(3) 0.3085(3) 1.2265(5) 0.0258(11) Uani 1 1 d . . .
N3 N 0.9104(3) 0.3245(3) 1.1450(5) 0.0227(10) Uani 1 1 d . . .
C1 C 0.7923(4) 0.3849(3) 0.9911(6) 0.0213(12) Uani 1 1 d . . .
C2 C 0.8808(3) 0.3703(3) 1.0005(6) 0.0203(12) Uani 1 1 d . . .
C3 C 0.9983(4) 0.2933(3) 1.2162(7) 0.0335(15) Uani 1 1 d . . .
H12 H 1.0341 0.3325 1.2887 0.050 Uiso 1 1 calc R . .
H14 H 1.0256 0.2791 1.1217 0.050 Uiso 1 1 calc R . .
H13 H 0.9939 0.2474 1.2857 0.050 Uiso 1 1 calc R . .
C4 C 0.9383(3) 0.3918(3) 0.8867(6) 0.0220(12) Uani 1 1 d . . .
C5 C 0.9040(4) 0.3889(3) 0.7081(6) 0.0260(13) Uani 1 1 d . . .
H11 H 0.8447 0.3745 0.6628 0.031 Uiso 1 1 calc R . .
C6 C 0.9584(4) 0.4076(3) 0.5981(6) 0.0320(14) Uani 1 1 d . . .
H10 H 0.9355 0.4064 0.4769 0.038 Uiso 1 1 calc R . .
C7 C 1.0450(4) 0.4277(3) 0.6627(7) 0.0374(16) Uani 1 1 d . . .
H7 H 1.0817 0.4381 0.5858 0.045 Uiso 1 1 calc R . .
C8 C 1.0790(4) 0.4330(4) 0.8400(7) 0.0383(16) Uani 1 1 d . . .
H8 H 1.1380 0.4482 0.8850 0.046 Uiso 1 1 calc R . .
C9 C 1.0248(4) 0.4155(3) 0.9484(6) 0.0288(14) Uani 1 1 d . . .
H9 H 1.0472 0.4197 1.0694 0.035 Uiso 1 1 calc R . .
C10 C 0.6930(3) 0.3416(3) 1.1806(6) 0.0225(12) Uani 1 1 d . . .
H5 H 0.7006 0.3513 1.3056 0.027 Uiso 1 1 calc R . .
H6 H 0.6650 0.2904 1.1527 0.027 Uiso 1 1 calc R . .
C11 C 0.6375(3) 0.4049(3) 1.0754(6) 0.0204(12) Uani 1 1 d . . .
C12 C 0.5714(3) 0.3873(3) 0.9233(6) 0.0234(13) Uani 1 1 d . . .
C13 C 0.5359(3) 0.4508(3) 0.8115(6) 0.0276(13) Uani 1 1 d . . .
H1 H 0.4894 0.4403 0.7145 0.033 Uiso 1 1 calc R . .
C14 C 0.5658(4) 0.5267(3) 0.8372(6) 0.0261(13) Uani 1 1 d . . .
C15 C 0.6330(3) 0.5408(3) 0.9918(6) 0.0192(12) Uani 1 1 d . . .
H18 H 0.6573 0.5912 1.0103 0.023 Uiso 1 1 calc R . .
C16 C 0.6644(3) 0.4836(3) 1.1164(6) 0.0204(12) Uani 1 1 d . . .
C17 C 0.5380(4) 0.3074(3) 0.8752(7) 0.0334(14) Uani 1 1 d . . .
H2 H 0.4853 0.2983 0.9187 0.050 Uiso 1 1 calc R . .
H3 H 0.5831 0.2696 0.9260 0.050 Uiso 1 1 calc R . .
H4 H 0.5236 0.3021 0.7494 0.050 Uiso 1 1 calc R . .
C18 C 0.5365(4) 0.5904(3) 0.7111(6) 0.0334(14) Uani 1 1 d . . .
H18A H 0.4836 0.6144 0.7333 0.050 Uiso 1 1 calc R . .
H18B H 0.5236 0.5695 0.5938 0.050 Uiso 1 1 calc R . .
H18C H 0.5829 0.6293 0.7234 0.050 Uiso 1 1 calc R . .
C19 C 0.7276(4) 0.5055(3) 1.2825(5) 0.0254(13) Uani 1 1 d . . .
H15 H 0.7471 0.5589 1.2748 0.038 Uiso 1 1 calc R . .
H16 H 0.7783 0.4708 1.3024 0.038 Uiso 1 1 calc R . .
H17 H 0.6984 0.5009 1.3782 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.063(5) . ?
Ru1 C11 2.104(5) . ?
Ru1 C15 2.180(5) . ?
Ru1 C12 2.173(5) . ?
Ru1 C16 2.204(4) . ?
Ru1 C13 2.257(5) . ?
Ru1 C14 2.288(5) . ?
Ru1 Cl1 2.4169(12) . ?
Ru1 Cl2 2.4258(14) . ?
N1 N2 1.335(6) . ?
N1 C1 1.385(6) . ?
N1 C10 1.475(6) . ?
N2 N3 1.320(5) . ?
N3 C2 1.388(6) . ?
N3 C3 1.467(6) . ?
C1 C2 1.395(7) . ?
C2 C4 1.469(7) . ?
C3 H12 0.9800 . ?
C3 H14 0.9800 . ?
C3 H13 0.9800 . ?
C4 C5 1.402(6) . ?
C4 C9 1.394(7) . ?
C5 C6 1.396(7) . ?
C5 H11 0.9500 . ?
C6 C7 1.383(8) . ?
C6 H10 0.9500 . ?
C7 C8 1.393(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(7) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.524(7) . ?
C10 H5 0.9900 . ?
C10 H6 0.9900 . ?
C11 C12 1.435(7) . ?
C11 C16 1.439(7) . ?
C12 C13 1.443(7) . ?
C12 C17 1.495(7) . ?
C13 C14 1.392(7) . ?
C13 H1 0.9500 . ?
C14 C15 1.446(7) . ?
C14 C18 1.492(7) . ?
C15 C16 1.408(7) . ?
C15 H18 0.9500 . ?
C16 C19 1.507(6) . ?
C17 H2 0.9800 . ?
C17 H3 0.9800 . ?
C17 H4 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H15 0.9800 . ?
C19 H16 0.9800 . ?
C19 H17 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
C1 Ru1 C11 80.37(19) . . ?
C1 Ru1 C15 120.21(18) . . ?
C11 Ru1 C15 69.39(18) . . ?
C1 Ru1 C12 106.0(2) . . ?
C11 Ru1 C12 39.16(18) . . ?
C15 Ru1 C12 81.30(19) . . ?
C1 Ru1 C16 88.49(18) . . ?
C11 Ru1 C16 38.95(19) . . ?
C15 Ru1 C16 37.46(17) . . ?
C12 Ru1 C16 69.56(18) . . ?
C1 Ru1 C13 144.0(2) . . ?
C11 Ru1 C13 68.56(19) . . ?
C15 Ru1 C13 65.72(19) . . ?
C12 Ru1 C13 37.97(19) . . ?
C16 Ru1 C13 78.87(18) . . ?
C1 Ru1 C14 156.41(17) . . ?
C11 Ru1 C14 81.98(19) . . ?
C15 Ru1 C14 37.67(18) . . ?
C12 Ru1 C14 68.2(2) . . ?
C16 Ru1 C14 67.98(18) . . ?
C13 Ru1 C14 35.67(19) . . ?
C1 Ru1 Cl1 89.75(13) . . ?
C11 Ru1 Cl1 119.84(14) . . ?
C15 Ru1 Cl1 150.04(13) . . ?
C12 Ru1 Cl1 90.50(13) . . ?
C16 Ru1 Cl1 158.60(14) . . ?
C13 Ru1 Cl1 90.23(13) . . ?
C14 Ru1 Cl1 112.67(13) . . ?
C1 Ru1 Cl2 93.00(15) . . ?
C11 Ru1 Cl2 149.62(14) . . ?
C15 Ru1 Cl2 89.30(14) . . ?
C12 Ru1 Cl2 161.00(15) . . ?
C16 Ru1 Cl2 111.89(14) . . ?
C13 Ru1 Cl2 123.03(14) . . ?
C14 Ru1 Cl2 94.36(14) . . ?
Cl1 Ru1 Cl2 89.50(4) . . ?
N2 N1 C1 115.2(4) . . ?
N2 N1 C10 121.0(4) . . ?
C1 N1 C10 123.8(4) . . ?
N3 N2 N1 103.4(4) . . ?
N2 N3 C2 112.6(4) . . ?
N2 N3 C3 117.9(4) . . ?
C2 N3 C3 129.5(4) . . ?
C2 C1 N1 102.2(4) . . ?
C2 C1 Ru1 145.0(4) . . ?
N1 C1 Ru1 112.7(3) . . ?
C1 C2 N3 106.6(4) . . ?
C1 C2 C4 131.9(4) . . ?
N3 C2 C4 121.5(5) . . ?
N3 C3 H12 109.5 . . ?
N3 C3 H14 109.5 . . ?
H12 C3 H14 109.5 . . ?
N3 C3 H13 109.5 . . ?
H12 C3 H13 109.5 . . ?
H14 C3 H13 109.5 . . ?
C5 C4 C9 118.9(5) . . ?
C5 C4 C2 118.1(5) . . ?
C9 C4 C2 122.9(4) . . ?
C6 C5 C4 118.8(5) . . ?
C6 C5 H11 120.6 . . ?
C4 C5 H11 120.6 . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H10 119.5 . . ?
C5 C6 H10 119.5 . . ?
C6 C7 C8 120.5(5) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 118.4(6) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C8 C9 C4 122.3(5) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
N1 C10 C11 105.5(4) . . ?
N1 C10 H5 110.6 . . ?
C11 C10 H5 110.6 . . ?
N1 C10 H6 110.6 . . ?
C11 C10 H6 110.6 . . ?
H5 C10 H6 108.8 . . ?
C12 C11 C16 120.7(4) . . ?
C12 C11 C10 121.4(5) . . ?
C16 C11 C10 117.0(4) . . ?
C12 C11 Ru1 73.0(3) . . ?
C16 C11 Ru1 74.3(3) . . ?
C10 C11 Ru1 115.1(3) . . ?
C11 C12 C13 117.4(5) . . ?
C11 C12 C17 123.7(5) . . ?
C13 C12 C17 118.9(5) . . ?
C11 C12 Ru1 67.8(3) . . ?
C13 C12 Ru1 74.1(3) . . ?
C17 C12 Ru1 128.8(4) . . ?
C14 C13 C12 123.9(5) . . ?
C14 C13 Ru1 73.4(3) . . ?
C12 C13 Ru1 67.9(3) . . ?
C14 C13 H1 118.0 . . ?
C12 C13 H1 118.0 . . ?
Ru1 C13 H1 134.8 . . ?
C13 C14 C15 116.1(5) . . ?
C13 C14 C18 123.8(5) . . ?
C15 C14 C18 120.0(5) . . ?
C13 C14 Ru1 70.9(3) . . ?
C15 C14 Ru1 67.1(3) . . ?
C18 C14 Ru1 129.1(4) . . ?
C16 C15 C14 123.4(5) . . ?
C16 C15 Ru1 72.2(3) . . ?
C14 C15 Ru1 75.2(3) . . ?
C16 C15 H18 118.3 . . ?
C14 C15 H18 118.3 . . ?
Ru1 C15 H18 126.2 . . ?
C15 C16 C11 117.9(4) . . ?
C15 C16 C19 119.7(5) . . ?
C11 C16 C19 122.4(4) . . ?
C15 C16 Ru1 70.3(3) . . ?
C11 C16 Ru1 66.8(3) . . ?
C19 C16 Ru1 132.6(4) . . ?
C12 C17 H2 109.5 . . ?
C12 C17 H3 109.5 . . ?
H2 C17 H3 109.5 . . ?
C12 C17 H4 109.5 . . ?
H2 C17 H4 109.5 . . ?
H3 C17 H4 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H15 109.5 . . ?
C16 C19 H16 109.5 . . ?
H15 C19 H16 109.5 . . ?
C16 C19 H17 109.5 . . ?
H15 C19 H17 109.5 . . ?
H16 C19 H17 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
C1 N1 N2 N3 -0.7(5) . . . . ?
C10 N1 N2 N3 -179.6(4) . . . . ?
N1 N2 N3 C2 0.2(5) . . . . ?
N1 N2 N3 C3 179.8(4) . . . . ?
N2 N1 C1 C2 1.0(5) . . . . ?
C10 N1 C1 C2 179.8(4) . . . . ?
N2 N1 C1 Ru1 -175.5(3) . . . . ?
C10 N1 C1 Ru1 3.3(6) . . . . ?
C11 Ru1 C1 C2 -168.4(7) . . . . ?
C15 Ru1 C1 C2 -109.2(6) . . . . ?
C12 Ru1 C1 C2 161.7(6) . . . . ?
C16 Ru1 C1 C2 -130.1(7) . . . . ?
C13 Ru1 C1 C2 161.3(6) . . . . ?
C14 Ru1 C1 C2 -126.3(6) . . . . ?
Cl1 Ru1 C1 C2 71.3(6) . . . . ?
Cl2 Ru1 C1 C2 -18.2(6) . . . . ?
C11 Ru1 C1 N1 5.6(3) . . . . ?
C15 Ru1 C1 N1 64.8(4) . . . . ?
C12 Ru1 C1 N1 -24.3(4) . . . . ?
C16 Ru1 C1 N1 43.9(3) . . . . ?
C13 Ru1 C1 N1 -24.7(5) . . . . ?
C14 Ru1 C1 N1 47.7(7) . . . . ?
Cl1 Ru1 C1 N1 -114.7(3) . . . . ?
Cl2 Ru1 C1 N1 155.8(3) . . . . ?
N1 C1 C2 N3 -0.8(5) . . . . ?
Ru1 C1 C2 N3 173.6(5) . . . . ?
N1 C1 C2 C4 176.3(5) . . . . ?
Ru1 C1 C2 C4 -9.3(10) . . . . ?
N2 N3 C2 C1 0.4(6) . . . . ?
C3 N3 C2 C1 -179.1(5) . . . . ?
N2 N3 C2 C4 -177.1(4) . . . . ?
C3 N3 C2 C4 3.4(8) . . . . ?
C1 C2 C4 C5 -39.4(8) . . . . ?
N3 C2 C4 C5 137.4(5) . . . . ?
C1 C2 C4 C9 139.9(6) . . . . ?
N3 C2 C4 C9 -43.3(7) . . . . ?
C9 C4 C5 C6 2.0(8) . . . . ?
C2 C4 C5 C6 -178.7(5) . . . . ?
C4 C5 C6 C7 0.8(9) . . . . ?
C5 C6 C7 C8 -2.7(9) . . . . ?
C6 C7 C8 C9 1.8(9) . . . . ?
C7 C8 C9 C4 1.0(9) . . . . ?
C5 C4 C9 C8 -2.9(8) . . . . ?
C2 C4 C9 C8 177.8(5) . . . . ?
N2 N1 C10 C11 165.4(4) . . . . ?
C1 N1 C10 C11 -13.4(6) . . . . ?
N1 C10 C11 C12 101.8(5) . . . . ?
N1 C10 C11 C16 -67.4(5) . . . . ?
N1 C10 C11 Ru1 17.0(5) . . . . ?
C1 Ru1 C11 C12 -130.6(3) . . . . ?
C15 Ru1 C11 C12 101.9(3) . . . . ?
C16 Ru1 C11 C12 129.8(4) . . . . ?
C13 Ru1 C11 C12 30.8(3) . . . . ?
C14 Ru1 C11 C12 65.1(3) . . . . ?
Cl1 Ru1 C11 C12 -46.5(3) . . . . ?
Cl2 Ru1 C11 C12 150.0(3) . . . . ?
C1 Ru1 C11 C16 99.6(3) . . . . ?
C15 Ru1 C11 C16 -27.9(3) . . . . ?
C12 Ru1 C11 C16 -129.8(4) . . . . ?
C13 Ru1 C11 C16 -99.0(3) . . . . ?
C14 Ru1 C11 C16 -64.7(3) . . . . ?
Cl1 Ru1 C11 C16 -176.2(2) . . . . ?
Cl2 Ru1 C11 C16 20.3(5) . . . . ?
C1 Ru1 C11 C10 -13.3(4) . . . . ?
C15 Ru1 C11 C10 -140.8(4) . . . . ?
C12 Ru1 C11 C10 117.3(5) . . . . ?
C16 Ru1 C11 C10 -112.9(5) . . . . ?
C13 Ru1 C11 C10 148.1(4) . . . . ?
C14 Ru1 C11 C10 -177.6(4) . . . . ?
Cl1 Ru1 C11 C10 70.9(4) . . . . ?
Cl2 Ru1 C11 C10 -92.6(4) . . . . ?
C16 C11 C12 C13 2.3(7) . . . . ?
C10 C11 C12 C13 -166.6(4) . . . . ?
Ru1 C11 C12 C13 -57.1(4) . . . . ?
C16 C11 C12 C17 -177.9(5) . . . . ?
C10 C11 C12 C17 13.3(8) . . . . ?
Ru1 C11 C12 C17 122.8(5) . . . . ?
C16 C11 C12 Ru1 59.4(4) . . . . ?
C10 C11 C12 Ru1 -109.5(4) . . . . ?
C1 Ru1 C12 C11 51.1(3) . . . . ?
C15 Ru1 C12 C11 -67.9(3) . . . . ?
C16 Ru1 C12 C11 -31.0(3) . . . . ?
C13 Ru1 C12 C11 -129.2(4) . . . . ?
C14 Ru1 C12 C11 -104.7(3) . . . . ?
Cl1 Ru1 C12 C11 141.0(3) . . . . ?
Cl2 Ru1 C12 C11 -129.1(4) . . . . ?
C1 Ru1 C12 C13 -179.6(3) . . . . ?
C11 Ru1 C12 C13 129.2(4) . . . . ?
C15 Ru1 C12 C13 61.3(3) . . . . ?
C16 Ru1 C12 C13 98.2(3) . . . . ?
C14 Ru1 C12 C13 24.6(3) . . . . ?
Cl1 Ru1 C12 C13 -89.7(3) . . . . ?
Cl2 Ru1 C12 C13 0.2(6) . . . . ?
C1 Ru1 C12 C17 -65.1(5) . . . . ?
C11 Ru1 C12 C17 -116.2(6) . . . . ?
C15 Ru1 C12 C17 175.9(5) . . . . ?
C16 Ru1 C12 C17 -147.3(5) . . . . ?
C13 Ru1 C12 C17 114.5(6) . . . . ?
C14 Ru1 C12 C17 139.1(5) . . . . ?
Cl1 Ru1 C12 C17 24.8(5) . . . . ?
Cl2 Ru1 C12 C17 114.7(5) . . . . ?
C11 C12 C13 C14 4.0(8) . . . . ?
C17 C12 C13 C14 -175.8(5) . . . . ?
Ru1 C12 C13 C14 -49.9(5) . . . . ?
C11 C12 C13 Ru1 53.9(4) . . . . ?
C17 C12 C13 Ru1 -125.9(5) . . . . ?
C1 Ru1 C13 C14 139.2(3) . . . . ?
C11 Ru1 C13 C14 106.9(3) . . . . ?
C15 Ru1 C13 C14 30.6(3) . . . . ?
C12 Ru1 C13 C14 138.5(4) . . . . ?
C16 Ru1 C13 C14 67.6(3) . . . . ?
Cl1 Ru1 C13 C14 -130.9(3) . . . . ?
Cl2 Ru1 C13 C14 -41.4(3) . . . . ?
C1 Ru1 C13 C12 0.6(4) . . . . ?
C11 Ru1 C13 C12 -31.7(3) . . . . ?
C15 Ru1 C13 C12 -107.9(3) . . . . ?
C16 Ru1 C13 C12 -71.0(3) . . . . ?
C14 Ru1 C13 C12 -138.5(4) . . . . ?
Cl1 Ru1 C13 C12 90.5(3) . . . . ?
Cl2 Ru1 C13 C12 -179.9(2) . . . . ?
C12 C13 C14 C15 -3.5(8) . . . . ?
Ru1 C13 C14 C15 -51.1(4) . . . . ?
C12 C13 C14 C18 172.6(5) . . . . ?
Ru1 C13 C14 C18 124.9(5) . . . . ?
C12 C13 C14 Ru1 47.6(5) . . . . ?
C1 Ru1 C14 C13 -106.0(5) . . . . ?
C11 Ru1 C14 C13 -64.1(3) . . . . ?
C15 Ru1 C14 C13 -130.6(4) . . . . ?
C12 Ru1 C14 C13 -26.0(3) . . . . ?
C16 Ru1 C14 C13 -101.9(3) . . . . ?
Cl1 Ru1 C14 C13 54.9(3) . . . . ?
Cl2 Ru1 C14 C13 146.2(3) . . . . ?
C1 Ru1 C14 C15 24.6(6) . . . . ?
C11 Ru1 C14 C15 66.5(3) . . . . ?
C12 Ru1 C14 C15 104.6(3) . . . . ?
C16 Ru1 C14 C15 28.7(3) . . . . ?
C13 Ru1 C14 C15 130.6(4) . . . . ?
Cl1 Ru1 C14 C15 -174.5(2) . . . . ?
Cl2 Ru1 C14 C15 -83.2(3) . . . . ?
C1 Ru1 C14 C18 135.5(5) . . . . ?
C11 Ru1 C14 C18 177.4(5) . . . . ?
C15 Ru1 C14 C18 110.9(6) . . . . ?
C12 Ru1 C14 C18 -144.5(5) . . . . ?
C16 Ru1 C14 C18 139.6(5) . . . . ?
C13 Ru1 C14 C18 -118.5(6) . . . . ?
Cl1 Ru1 C14 C18 -63.6(5) . . . . ?
Cl2 Ru1 C14 C18 27.7(5) . . . . ?
C13 C14 C15 C16 -3.5(8) . . . . ?
C18 C14 C15 C16 -179.7(5) . . . . ?
Ru1 C14 C15 C16 -56.5(4) . . . . ?
C13 C14 C15 Ru1 53.0(4) . . . . ?
C18 C14 C15 Ru1 -123.2(5) . . . . ?
C1 Ru1 C15 C16 -35.9(4) . . . . ?
C11 Ru1 C15 C16 28.9(3) . . . . ?
C12 Ru1 C15 C16 67.6(3) . . . . ?
C13 Ru1 C15 C16 103.9(3) . . . . ?
C14 Ru1 C15 C16 133.0(5) . . . . ?
Cl1 Ru1 C15 C16 143.2(3) . . . . ?
Cl2 Ru1 C15 C16 -129.0(3) . . . . ?
C1 Ru1 C15 C14 -168.9(3) . . . . ?
C11 Ru1 C15 C14 -104.1(3) . . . . ?
C12 Ru1 C15 C14 -65.4(3) . . . . ?
C16 Ru1 C15 C14 -133.0(5) . . . . ?
C13 Ru1 C15 C14 -29.1(3) . . . . ?
Cl1 Ru1 C15 C14 10.3(5) . . . . ?
Cl2 Ru1 C15 C14 98.1(3) . . . . ?
C14 C15 C16 C11 9.5(7) . . . . ?
Ru1 C15 C16 C11 -48.4(4) . . . . ?
C14 C15 C16 C19 -173.5(5) . . . . ?
Ru1 C15 C16 C19 128.6(5) . . . . ?
C14 C15 C16 Ru1 57.9(4) . . . . ?
C12 C11 C16 C15 -8.7(7) . . . . ?
C10 C11 C16 C15 160.7(4) . . . . ?
Ru1 C11 C16 C15 50.1(4) . . . . ?
C12 C11 C16 C19 174.4(5) . . . . ?
C10 C11 C16 C19 -16.3(7) . . . . ?
Ru1 C11 C16 C19 -126.9(5) . . . . ?
C12 C11 C16 Ru1 -58.7(4) . . . . ?
C10 C11 C16 Ru1 110.6(4) . . . . ?
C1 Ru1 C16 C15 149.5(3) . . . . ?
C11 Ru1 C16 C15 -134.0(4) . . . . ?
C12 Ru1 C16 C15 -102.8(3) . . . . ?
C13 Ru1 C16 C15 -64.4(3) . . . . ?
C14 Ru1 C16 C15 -28.8(3) . . . . ?
Cl1 Ru1 C16 C15 -125.0(4) . . . . ?
Cl2 Ru1 C16 C15 56.9(3) . . . . ?
C1 Ru1 C16 C11 -76.5(3) . . . . ?
C15 Ru1 C16 C11 134.0(4) . . . . ?
C12 Ru1 C16 C11 31.2(3) . . . . ?
C13 Ru1 C16 C11 69.6(3) . . . . ?
C14 Ru1 C16 C11 105.1(3) . . . . ?
Cl1 Ru1 C16 C11 9.0(6) . . . . ?
Cl2 Ru1 C16 C11 -169.1(3) . . . . ?
C1 Ru1 C16 C19 36.9(5) . . . . ?
C11 Ru1 C16 C19 113.4(6) . . . . ?
C15 Ru1 C16 C19 -112.6(6) . . . . ?
C12 Ru1 C16 C19 144.6(5) . . . . ?
C13 Ru1 C16 C19 -177.0(5) . . . . ?
C14 Ru1 C16 C19 -141.5(5) . . . . ?
Cl1 Ru1 C16 C19 122.4(5) . . . . ?
Cl2 Ru1 C16 C19 -55.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.137

#===end








_database_code_depnum_ccdc_archive 'CCDC 998720'
