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

#######################################################################
#
#                 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_0304am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H20 Cl2 N2 Ru'
_chemical_formula_sum            'C17 H20 Cl2 N2 Ru'
_chemical_formula_weight         424.32

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'
N N 0.0061 0.0033 '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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   9.0285(15)
_cell_length_b                   12.877(2)
_cell_length_c                   17.446(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.823(7)
_cell_angle_gamma                90.00
_cell_volume                     1759.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2053
_cell_measurement_theta_min      2.59
_cell_measurement_theta_max      23.22

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7089
_exptl_absorpt_correction_T_max  0.8231
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8903
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         25.02
_reflns_number_total             3110
_reflns_number_gt                2990
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0233P)²+14.1650P] 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         3110
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.1622
_refine_ls_wR_factor_gt          0.1606
_refine_ls_goodness_of_fit_ref   1.410
_refine_ls_restrained_S_all      1.410
_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 0.59820(9) 0.08760(6) 0.38701(5) 0.0270(2) Uani 1 1 d . . .
Cl1 Cl 0.5898(3) -0.09887(19) 0.36516(16) 0.0459(6) Uani 1 1 d . . .
Cl2 Cl 0.8315(3) 0.0629(2) 0.53666(15) 0.0402(6) Uani 1 1 d . . .
N1 N 0.8016(9) 0.0717(6) 0.3549(5) 0.0329(17) Uani 1 1 d . . .
H1A H 0.8810 0.0293 0.3956 0.040 Uiso 1 1 calc R . .
H1B H 0.7572 0.0386 0.3027 0.040 Uiso 1 1 calc R . .
N2 N 1.2480(15) 0.4742(10) 0.3276(8) 0.081(3) Uani 1 1 d . . .
C1 C 0.8887(11) 0.1619(7) 0.3492(5) 0.029(2) Uani 1 1 d . . .
C2 C 0.8406(13) 0.2057(8) 0.2688(6) 0.043(2) Uani 1 1 d . . .
H2 H 0.7480 0.1787 0.2181 0.051 Uiso 1 1 calc R . .
C3 C 0.9293(14) 0.2900(9) 0.2623(7) 0.052(3) Uani 1 1 d . . .
H3 H 0.8970 0.3194 0.2075 0.062 Uiso 1 1 calc R . .
C4 C 1.0653(13) 0.3298(8) 0.3374(7) 0.043(3) Uani 1 1 d . . .
C5 C 1.1112(13) 0.2862(8) 0.4190(7) 0.044(2) Uani 1 1 d . . .
H5 H 1.2026 0.3134 0.4701 0.053 Uiso 1 1 calc R . .
C6 C 1.0218(12) 0.2031(8) 0.4245(6) 0.039(2) Uani 1 1 d . . .
H6 H 1.0514 0.1747 0.4793 0.047 Uiso 1 1 calc R . .
C7 C 1.1586(15) 0.4120(11) 0.3298(9) 0.067(4) Uani 1 1 d . . .
C8 C 0.6155(16) 0.2809(9) 0.5210(8) 0.067(4) Uani 1 1 d . . .
H8A H 0.7276 0.2993 0.5323 0.100 Uiso 1 1 calc R . .
H8B H 0.6247 0.2367 0.5675 0.100 Uiso 1 1 calc R . .
H8C H 0.5539 0.3427 0.5186 0.100 Uiso 1 1 calc R . .
C9 C 0.5220(12) 0.2246(8) 0.4343(7) 0.042(2) Uani 1 1 d . . .
C10 C 0.4131(12) 0.1401(8) 0.4233(6) 0.039(2) Uani 1 1 d . . .
H10 H 0.4158 0.1101 0.4756 0.047 Uiso 1 1 calc R . .
C11 C 0.3286(11) 0.0867(8) 0.3436(6) 0.038(2) Uani 1 1 d . . .
H11 H 0.2736 0.0204 0.3419 0.046 Uiso 1 1 calc R . .
C12 C 0.3489(11) 0.1145(8) 0.2705(6) 0.034(2) Uani 1 1 d . . .
C13 C 0.4575(12) 0.1971(8) 0.2820(6) 0.040(2) Uani 1 1 d . . .
H13 H 0.4928 0.2084 0.2378 0.048 Uiso 1 1 calc R . .
C14 C 0.5438(12) 0.2514(7) 0.3631(7) 0.041(2) Uani 1 1 d . . .
H14 H 0.6366 0.2989 0.3731 0.049 Uiso 1 1 calc R . .
C15 C 0.2507(13) 0.0562(9) 0.1841(6) 0.046(3) Uani 1 1 d . . .
H15 H 0.2266 -0.0135 0.1977 0.055 Uiso 1 1 calc R . .
C16 C 0.0786(15) 0.1106(13) 0.1263(8) 0.086(5) Uani 1 1 d . . .
H16A H 0.0147 0.1117 0.1568 0.129 Uiso 1 1 calc R . .
H16B H 0.0153 0.0735 0.0716 0.129 Uiso 1 1 calc R . .
H16C H 0.0983 0.1804 0.1143 0.129 Uiso 1 1 calc R . .
C17 C 0.3491(16) 0.0437(11) 0.1353(7) 0.069(4) Uani 1 1 d . . .
H17A H 0.3735 0.1110 0.1205 0.103 Uiso 1 1 calc R . .
H17B H 0.2821 0.0045 0.0822 0.103 Uiso 1 1 calc R . .
H17C H 0.4542 0.0078 0.1723 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 C13 2.155(9) . ?
Ru1 C14 2.159(9) . ?
Ru1 C11 2.160(8) . ?
Ru1 C10 2.168(9) . ?
Ru1 N1 2.180(7) . ?
Ru1 C12 2.184(8) . ?
Ru1 C9 2.198(9) . ?
Ru1 Cl2 2.426(2) . ?
Ru1 Cl1 2.426(3) . ?
N1 C1 1.433(11) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C7 1.151(15) . ?
C1 C2 1.368(12) . ?
C1 C6 1.371(13) . ?
C2 C3 1.386(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(14) . ?
C4 C7 1.400(16) . ?
C5 C6 1.372(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.502(14) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.394(14) . ?
C9 C10 1.413(14) . ?
C10 C11 1.390(13) . ?
C10 H10 0.9800 . ?
C11 C12 1.422(12) . ?
C11 H11 0.9800 . ?
C12 C13 1.392(13) . ?
C12 C15 1.515(13) . ?
C13 C14 1.415(14) . ?
C13 H13 0.9800 . ?
C14 H14 0.9800 . ?
C15 C17 1.514(15) . ?
C15 C16 1.537(15) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C13 Ru1 C14 38.3(4) . . ?
C13 Ru1 C11 67.7(4) . . ?
C14 Ru1 C11 80.2(4) . . ?
C13 Ru1 C10 80.2(4) . . ?
C14 Ru1 C10 67.5(4) . . ?
C11 Ru1 C10 37.5(4) . . ?
C13 Ru1 N1 93.4(3) . . ?
C14 Ru1 N1 100.5(3) . . ?
C11 Ru1 N1 148.9(3) . . ?
C10 Ru1 N1 167.0(3) . . ?
C13 Ru1 C12 37.4(4) . . ?
C14 Ru1 C12 68.6(4) . . ?
C11 Ru1 C12 38.2(3) . . ?
C10 Ru1 C12 68.6(3) . . ?
N1 Ru1 C12 112.7(3) . . ?
C13 Ru1 C9 68.4(4) . . ?
C14 Ru1 C9 37.3(4) . . ?
C11 Ru1 C9 68.1(4) . . ?
C10 Ru1 C9 37.8(4) . . ?
N1 Ru1 C9 129.3(3) . . ?
C12 Ru1 C9 81.5(4) . . ?
C13 Ru1 Cl2 146.1(3) . . ?
C14 Ru1 Cl2 109.2(3) . . ?
C11 Ru1 Cl2 126.9(3) . . ?
C10 Ru1 Cl2 96.3(3) . . ?
N1 Ru1 Cl2 82.7(2) . . ?
C12 Ru1 Cl2 164.6(2) . . ?
C9 Ru1 Cl2 88.1(3) . . ?
C13 Ru1 Cl1 123.7(3) . . ?
C14 Ru1 Cl1 161.8(3) . . ?
C11 Ru1 Cl1 89.9(3) . . ?
C10 Ru1 Cl1 112.7(3) . . ?
N1 Ru1 Cl1 80.3(2) . . ?
C12 Ru1 Cl1 94.2(3) . . ?
C9 Ru1 Cl1 149.5(3) . . ?
Cl2 Ru1 Cl1 88.96(9) . . ?
C1 N1 Ru1 120.2(5) . . ?
C1 N1 H1A 107.3 . . ?
Ru1 N1 H1A 107.3 . . ?
C1 N1 H1B 107.3 . . ?
Ru1 N1 H1B 107.3 . . ?
H1A N1 H1B 106.9 . . ?
C2 C1 C6 120.2(9) . . ?
C2 C1 N1 120.0(8) . . ?
C6 C1 N1 119.8(8) . . ?
C1 C2 C3 120.3(9) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.5(9) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.8(9) . . ?
C3 C4 C7 119.1(10) . . ?
C5 C4 C7 121.1(11) . . ?
C6 C5 C4 120.0(10) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C1 C6 C5 120.1(9) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
N2 C7 C4 173.9(14) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.8(9) . . ?
C14 C9 C8 121.3(10) . . ?
C10 C9 C8 120.9(10) . . ?
C14 C9 Ru1 69.8(5) . . ?
C10 C9 Ru1 70.0(5) . . ?
C8 C9 Ru1 129.9(7) . . ?
C11 C10 C9 121.1(9) . . ?
C11 C10 Ru1 71.0(5) . . ?
C9 C10 Ru1 72.3(5) . . ?
C11 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
Ru1 C10 H10 118.9 . . ?
C10 C11 C12 121.4(9) . . ?
C10 C11 Ru1 71.6(5) . . ?
C12 C11 Ru1 71.8(5) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
Ru1 C11 H11 118.7 . . ?
C13 C12 C11 117.3(9) . . ?
C13 C12 C15 123.0(8) . . ?
C11 C12 C15 119.7(9) . . ?
C13 C12 Ru1 70.2(5) . . ?
C11 C12 Ru1 70.0(5) . . ?
C15 C12 Ru1 132.1(7) . . ?
C12 C13 C14 121.3(9) . . ?
C12 C13 Ru1 72.4(5) . . ?
C14 C13 Ru1 71.0(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
Ru1 C13 H13 118.7 . . ?
C9 C14 C13 121.1(9) . . ?
C9 C14 Ru1 72.9(6) . . ?
C13 C14 Ru1 70.7(5) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
Ru1 C14 H14 118.9 . . ?
C17 C15 C12 113.3(9) . . ?
C17 C15 C16 111.3(9) . . ?
C12 C15 C16 109.1(9) . . ?
C17 C15 H15 107.6 . . ?
C12 C15 H15 107.6 . . ?
C16 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl2 0.90 2.55 3.365(8) 151.3 3_756
N1 H1B N2 0.90 2.40 3.241(14) 155.9 2_745

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.836
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.135
_database_code_depnum_ccdc_archive 'CCDC 996321'
#######################################################################
#
#                 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_1028ahm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H22 Cl2 N2 O0 Ru'
_chemical_formula_sum            'C18 H22 Cl2 N2 O0 Ru'
_chemical_formula_weight         438.35

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   10.1443(17)
_cell_length_b                   18.539(3)
_cell_length_c                   11.6609(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.580(10)
_cell_angle_gamma                90.00
_cell_volume                     1847.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4615
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      28.167

_exptl_crystal_description       Prism
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    1.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9522
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3285
_reflns_number_gt                3101
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0769P)²+2.5381P] 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         3285
_refine_ls_number_parameters     211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1577
_refine_ls_wR_factor_gt          0.1500
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_restrained_S_all      1.334
_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 0.24199(5) 0.91606(2) 0.51058(4) 0.0294(2) Uani 1 1 d . . .
Cl1 Cl 0.27531(19) 0.91223(8) 0.73201(16) 0.0448(4) Uani 1 1 d . . .
Cl2 Cl 0.34824(18) 1.03732(7) 0.56235(16) 0.0452(4) Uani 1 1 d . . .
N1 N 0.7301(9) 0.5578(5) 0.4796(8) 0.076(2) Uani 1 1 d . . .
N2 N 0.4900(5) 0.8906(2) 0.6302(5) 0.0360(11) Uani 1 1 d . . .
H2C H 0.5377 0.9161 0.5970 0.043 Uiso 1 1 calc R . .
H2D H 0.5293 0.9055 0.7162 0.043 Uiso 1 1 calc R . .
C1 C 0.6686(8) 0.5704(3) 0.5329(7) 0.0484(16) Uani 1 1 d . . .
C2 C 0.5880(8) 0.5884(3) 0.6015(7) 0.0419(14) Uani 1 1 d . . .
H2A H 0.6432 0.5663 0.6910 0.050 Uiso 1 1 calc R . .
H2B H 0.4834 0.5681 0.5504 0.050 Uiso 1 1 calc R . .
C3 C 0.5762(6) 0.6689(3) 0.6170(5) 0.0331(12) Uani 1 1 d . . .
C4 C 0.5192(7) 0.6938(3) 0.6945(6) 0.0394(13) Uani 1 1 d . . .
H4 H 0.4963 0.6610 0.7418 0.047 Uiso 1 1 calc R . .
C5 C 0.4960(6) 0.7667(3) 0.7026(6) 0.0365(12) Uani 1 1 d . . .
H5 H 0.4575 0.7825 0.7548 0.044 Uiso 1 1 calc R . .
C6 C 0.5295(6) 0.8158(3) 0.6338(6) 0.0335(12) Uani 1 1 d . . .
C7 C 0.5909(7) 0.7922(3) 0.5606(6) 0.0395(13) Uani 1 1 d . . .
H7 H 0.6171 0.8253 0.5161 0.047 Uiso 1 1 calc R . .
C8 C 0.6140(7) 0.7186(3) 0.5529(6) 0.0386(13) Uani 1 1 d . . .
H8 H 0.6560 0.7031 0.5032 0.046 Uiso 1 1 calc R . .
C9 C 0.1369(12) 1.0026(6) 0.2178(9) 0.106(4) Uani 1 1 d . . .
H9A H 0.2280 0.9941 0.2144 0.160 Uiso 1 1 calc R . .
H9B H 0.1496 1.0468 0.2656 0.160 Uiso 1 1 calc R . .
H9C H 0.0465 1.0061 0.1270 0.160 Uiso 1 1 calc R . .
C10 C 0.1155(8) 0.9403(4) 0.2919(6) 0.0507(17) Uani 1 1 d . . .
C11 C 0.1964(8) 0.8764(4) 0.3188(6) 0.0530(18) Uani 1 1 d . . .
H11 H 0.2833 0.8741 0.3049 0.064 Uiso 1 1 d R . .
C12 C 0.1779(7) 0.8194(4) 0.3897(7) 0.0480(16) Uani 1 1 d . . .
H12 H 0.2523 0.7792 0.4226 0.058 Uiso 1 1 d R . .
C13 C 0.0766(7) 0.8251(3) 0.4343(6) 0.0407(14) Uani 1 1 d . . .
C14 C -0.0064(7) 0.8920(4) 0.4081(6) 0.0434(14) Uani 1 1 d . . .
H14 H -0.0596 0.9018 0.4560 0.052 Uiso 1 1 d R . .
C15 C 0.0135(7) 0.9479(3) 0.3395(6) 0.0458(15) Uani 1 1 d . . .
H15 H -0.0274 0.9958 0.3393 0.055 Uiso 1 1 d R . .
C16 C 0.0583(8) 0.7637(4) 0.5103(7) 0.0565(18) Uani 1 1 d . . .
H16 H 0.1628 0.7524 0.5889 0.068 Uiso 1 1 calc R . .
C17 C -0.0001(19) 0.6969(6) 0.4202(13) 0.148(6) Uani 1 1 d . . .
H17A H -0.0899 0.7093 0.3327 0.221 Uiso 1 1 calc R . .
H17B H -0.0284 0.6605 0.4617 0.221 Uiso 1 1 calc R . .
H17C H 0.0811 0.6788 0.4092 0.221 Uiso 1 1 calc R . .
C18 C -0.0451(12) 0.7818(6) 0.5653(11) 0.101(4) Uani 1 1 d . . .
H18A H -0.0015 0.8222 0.6261 0.151 Uiso 1 1 calc R . .
H18B H -0.0501 0.7409 0.6133 0.151 Uiso 1 1 calc R . .
H18C H -0.1485 0.7937 0.4908 0.151 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 C12 2.153(6) . ?
Ru1 C11 2.154(6) . ?
Ru1 N2 2.172(5) . ?
Ru1 C15 2.173(6) . ?
Ru1 C14 2.176(6) . ?
Ru1 C10 2.197(6) . ?
Ru1 C13 2.201(5) . ?
Ru1 Cl1 2.4180(16) . ?
Ru1 Cl2 2.4247(15) . ?
N1 C1 1.116(9) . ?
N2 C6 1.438(7) . ?
N2 H2C 0.9000 . ?
N2 H2D 0.9000 . ?
C1 C2 1.459(10) . ?
C2 C3 1.515(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.365(8) . ?
C3 C4 1.389(8) . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.371(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.371(8) . ?
C7 C8 1.396(8) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.526(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.377(11) . ?
C10 C15 1.420(10) . ?
C11 C12 1.415(10) . ?
C11 H11 0.9800 . ?
C12 C13 1.383(9) . ?
C12 H12 0.9800 . ?
C13 C14 1.436(9) . ?
C13 C16 1.514(8) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9800 . ?
C15 H15 0.9800 . ?
C16 C17 1.523(12) . ?
C16 C18 1.532(12) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C12 Ru1 C11 38.4(3) . . ?
C12 Ru1 N2 94.4(2) . . ?
C11 Ru1 N2 96.9(2) . . ?
C12 Ru1 C15 80.1(2) . . ?
C11 Ru1 C15 67.2(3) . . ?
N2 Ru1 C15 160.5(2) . . ?
C12 Ru1 C14 67.5(2) . . ?
C11 Ru1 C14 79.7(2) . . ?
N2 Ru1 C14 155.0(2) . . ?
C15 Ru1 C14 37.3(2) . . ?
C12 Ru1 C10 68.2(3) . . ?
C11 Ru1 C10 36.9(3) . . ?
N2 Ru1 C10 122.7(2) . . ?
C15 Ru1 C10 37.9(3) . . ?
C14 Ru1 C10 68.0(2) . . ?
C12 Ru1 C13 37.0(2) . . ?
C11 Ru1 C13 68.2(2) . . ?
N2 Ru1 C13 117.4(2) . . ?
C15 Ru1 C13 68.5(2) . . ?
C14 Ru1 C13 38.3(2) . . ?
C10 Ru1 C13 81.2(2) . . ?
C12 Ru1 Cl1 119.6(2) . . ?
C11 Ru1 Cl1 157.9(2) . . ?
N2 Ru1 Cl1 81.96(14) . . ?
C15 Ru1 Cl1 117.08(19) . . ?
C14 Ru1 Cl1 92.00(18) . . ?
C10 Ru1 Cl1 154.7(2) . . ?
C13 Ru1 Cl1 92.68(17) . . ?
C12 Ru1 Cl2 150.7(2) . . ?
C11 Ru1 Cl2 113.1(2) . . ?
N2 Ru1 Cl2 80.56(13) . . ?
C15 Ru1 Cl2 95.05(17) . . ?
C14 Ru1 Cl2 123.72(18) . . ?
C10 Ru1 Cl2 90.16(18) . . ?
C13 Ru1 Cl2 162.01(17) . . ?
Cl1 Ru1 Cl2 88.49(5) . . ?
C6 N2 Ru1 115.9(3) . . ?
C6 N2 H2C 108.3 . . ?
Ru1 N2 H2C 108.3 . . ?
C6 N2 H2D 108.3 . . ?
Ru1 N2 H2D 108.3 . . ?
H2C N2 H2D 107.4 . . ?
N1 C1 C2 178.7(8) . . ?
C1 C2 C3 113.3(5) . . ?
C1 C2 H2A 108.9 . . ?
C3 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C4 118.0(5) . . ?
C8 C3 C2 122.4(5) . . ?
C4 C3 C2 119.5(5) . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C6 C5 C4 120.2(5) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.4(5) . . ?
C5 C6 N2 120.3(5) . . ?
C7 C6 N2 120.1(5) . . ?
C6 C7 C8 120.0(5) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.2(5) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.8(6) . . ?
C11 C10 C9 122.1(8) . . ?
C15 C10 C9 120.1(8) . . ?
C11 C10 Ru1 69.9(3) . . ?
C15 C10 Ru1 70.1(3) . . ?
C9 C10 Ru1 129.8(5) . . ?
C10 C11 C12 121.7(6) . . ?
C10 C11 Ru1 73.2(4) . . ?
C12 C11 Ru1 70.8(3) . . ?
C10 C11 H11 118.6 . . ?
C12 C11 H11 118.5 . . ?
Ru1 C11 H11 118.5 . . ?
C13 C12 C11 121.4(6) . . ?
C13 C12 Ru1 73.4(3) . . ?
C11 C12 Ru1 70.9(4) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.7 . . ?
Ru1 C12 H12 118.7 . . ?
C12 C13 C14 117.1(6) . . ?
C12 C13 C16 120.8(6) . . ?
C14 C13 C16 122.1(6) . . ?
C12 C13 Ru1 69.6(3) . . ?
C14 C13 Ru1 69.9(3) . . ?
C16 C13 Ru1 130.3(4) . . ?
C15 C14 C13 121.1(6) . . ?
C15 C14 Ru1 71.2(3) . . ?
C13 C14 Ru1 71.8(3) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 118.6 . . ?
Ru1 C14 H14 118.6 . . ?
C14 C15 C10 120.9(6) . . ?
C14 C15 Ru1 71.5(3) . . ?
C10 C15 Ru1 71.9(4) . . ?
C14 C15 H15 119.0 . . ?
C10 C15 H15 119.1 . . ?
Ru1 C15 H15 119.3 . . ?
C13 C16 C17 109.4(7) . . ?
C13 C16 C18 114.0(7) . . ?
C17 C16 C18 111.6(9) . . ?
C13 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2C Cl2 0.90 2.80 3.673(5) 163.1 3_676

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.209
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.238
_database_code_depnum_ccdc_archive 'CCDC 996322'
#######################################################################
#
#                 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_cb1110am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 Cl2 N O2 Ru'
_chemical_formula_sum            'C18 H23 Cl2 N O2 Ru'
_chemical_formula_weight         457.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.240(2)
_cell_length_b                   21.764(5)
_cell_length_c                   9.576(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.591(4)
_cell_angle_gamma                90.00
_cell_volume                     1879.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2749
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.28

_exptl_crystal_description       slice
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9053
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9791
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         25.33
_reflns_number_total             3422
_reflns_number_gt                3349
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0001P)²+13.7054P] 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         3422
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.1405
_refine_ls_wR_factor_gt          0.1395
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_restrained_S_all      1.363
_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 0.61472(7) 0.11727(3) 0.57654(6) 0.02662(19) Uani 1 1 d . . .
Cl1 Cl 0.4933(2) 0.20660(9) 0.4517(2) 0.0404(5) Uani 1 1 d . . .
Cl2 Cl 0.3715(2) 0.07066(9) 0.5379(2) 0.0367(5) Uani 1 1 d . . .
O1 O 1.1941(7) 0.1681(3) 0.2643(7) 0.0535(17) Uani 1 1 d . . .
H1 H 1.2766 0.1723 0.3163 0.080 Uiso 1 1 calc R . .
O2 O 1.3133(7) 0.1022(3) 0.1521(7) 0.0583(19) Uani 1 1 d . . .
N1 N 0.5973(7) 0.0775(3) 0.3659(6) 0.0283(14) Uani 1 1 d . . .
H1A H 0.5895 0.0366 0.3755 0.034 Uiso 1 1 calc R . .
H1B H 0.5108 0.0905 0.3113 0.034 Uiso 1 1 calc R . .
C1 C 0.5470(12) 0.0617(6) 0.8867(10) 0.066(3) Uani 1 1 d . . .
H1C H 0.5988 0.0539 0.9834 0.098 Uiso 1 1 calc R . .
H1D H 0.5089 0.0237 0.8422 0.098 Uiso 1 1 calc R . .
H1E H 0.4664 0.0895 0.8869 0.098 Uiso 1 1 calc R . .
C2 C 0.6529(10) 0.0900(4) 0.8039(9) 0.044(2) Uani 1 1 d . . .
C3 C 0.6672(10) 0.1542(4) 0.7938(9) 0.043(2) Uani 1 1 d . . .
H3 H 0.5958 0.1811 0.8257 0.052 Uiso 1 1 calc R . .
C4 C 0.7636(10) 0.1788(4) 0.7133(9) 0.039(2) Uani 1 1 d . . .
H4 H 0.7563 0.2228 0.6909 0.047 Uiso 1 1 calc R . .
C5 C 0.8507(9) 0.1423(4) 0.6442(8) 0.0323(18) Uani 1 1 d . . .
C6 C 0.8282(9) 0.0781(4) 0.6518(9) 0.037(2) Uani 1 1 d . . .
H6 H 0.8679 0.0515 0.5866 0.044 Uiso 1 1 calc R . .
C7 C 0.7346(10) 0.0521(4) 0.7308(9) 0.040(2) Uani 1 1 d . . .
H7 H 0.7105 0.0082 0.7197 0.048 Uiso 1 1 calc R . .
C8 C 0.9637(11) 0.1684(5) 0.5669(10) 0.049(2) Uani 1 1 d . . .
H8 H 0.9696 0.1409 0.4872 0.059 Uiso 1 1 calc R . .
C9 C 1.1144(11) 0.1694(5) 0.6693(12) 0.065(3) Uani 1 1 d . . .
H9A H 1.1101 0.1951 0.7496 0.098 Uiso 1 1 calc R . .
H9B H 1.1872 0.1852 0.6208 0.098 Uiso 1 1 calc R . .
H9C H 1.1412 0.1284 0.7021 0.098 Uiso 1 1 calc R . .
C10 C 0.9233(13) 0.2329(5) 0.5060(12) 0.073(4) Uani 1 1 d . . .
H10A H 0.8236 0.2327 0.4501 0.109 Uiso 1 1 calc R . .
H10B H 0.9901 0.2446 0.4467 0.109 Uiso 1 1 calc R . .
H10C H 0.9311 0.2617 0.5833 0.109 Uiso 1 1 calc R . .
C11 C 0.7100(8) 0.0879(3) 0.2852(8) 0.0285(17) Uani 1 1 d . . .
C12 C 0.7215(9) 0.1444(4) 0.2223(8) 0.0332(18) Uani 1 1 d . . .
H12 H 0.6543 0.1754 0.2300 0.040 Uiso 1 1 calc R . .
C13 C 0.8321(9) 0.1554(4) 0.1477(8) 0.036(2) Uani 1 1 d . . .
H13 H 0.8398 0.1938 0.1075 0.044 Uiso 1 1 calc R . .
C14 C 0.9303(9) 0.1094(4) 0.1332(8) 0.0322(18) Uani 1 1 d . . .
C15 C 0.9166(9) 0.0532(4) 0.1948(9) 0.037(2) Uani 1 1 d . . .
H15 H 0.9822 0.0220 0.1848 0.044 Uiso 1 1 calc R . .
C16 C 0.8093(9) 0.0417(4) 0.2705(9) 0.0351(19) Uani 1 1 d . . .
H16 H 0.8032 0.0034 0.3116 0.042 Uiso 1 1 calc R . .
C17 C 1.0558(9) 0.1222(5) 0.0583(9) 0.045(2) Uani 1 1 d . . .
H17A H 1.0622 0.0887 -0.0068 0.054 Uiso 1 1 calc R . .
H17B H 1.0337 0.1595 0.0020 0.054 Uiso 1 1 calc R . .
C18 C 1.2019(10) 0.1295(4) 0.1604(9) 0.040(2) Uani 1 1 d . . .


_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 C6 2.125(8) . ?
Ru1 C4 2.149(8) . ?
Ru1 N1 2.168(6) . ?
Ru1 C7 2.170(8) . ?
Ru1 C3 2.183(8) . ?
Ru1 C5 2.204(8) . ?
Ru1 C2 2.210(8) . ?
Ru1 Cl2 2.420(2) . ?
Ru1 Cl1 2.426(2) . ?
O1 C18 1.316(10) . ?
O1 H1 0.8200 . ?
O2 C18 1.205(10) . ?
N1 C11 1.444(9) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.518(13) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C7 1.405(13) . ?
C2 C3 1.407(12) . ?
C3 C4 1.405(12) . ?
C3 H3 0.9800 . ?
C4 C5 1.396(11) . ?
C4 H4 0.9800 . ?
C5 C6 1.417(11) . ?
C5 C8 1.515(12) . ?
C6 C7 1.388(12) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C9 1.518(13) . ?
C8 C10 1.534(14) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.383(11) . ?
C11 C16 1.388(11) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(11) . ?
C13 H13 0.9300 . ?
C14 C15 1.376(11) . ?
C14 C17 1.516(11) . ?
C15 C16 1.372(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.493(12) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
C6 Ru1 C4 67.6(3) . . ?
C6 Ru1 N1 91.8(3) . . ?
C4 Ru1 N1 136.4(3) . . ?
C6 Ru1 C7 37.7(3) . . ?
C4 Ru1 C7 80.1(3) . . ?
N1 Ru1 C7 107.2(3) . . ?
C6 Ru1 C3 80.1(3) . . ?
C4 Ru1 C3 37.8(3) . . ?
N1 Ru1 C3 171.5(3) . . ?
C7 Ru1 C3 67.5(3) . . ?
C6 Ru1 C5 38.2(3) . . ?
C4 Ru1 C5 37.4(3) . . ?
N1 Ru1 C5 103.9(3) . . ?
C7 Ru1 C5 68.7(3) . . ?
C3 Ru1 C5 68.2(3) . . ?
C6 Ru1 C2 67.7(3) . . ?
C4 Ru1 C2 67.9(3) . . ?
N1 Ru1 C2 140.6(3) . . ?
C7 Ru1 C2 37.4(3) . . ?
C3 Ru1 C2 37.4(3) . . ?
C5 Ru1 C2 80.9(3) . . ?
C6 Ru1 Cl2 130.3(2) . . ?
C4 Ru1 Cl2 143.6(2) . . ?
N1 Ru1 Cl2 79.18(17) . . ?
C7 Ru1 Cl2 98.6(2) . . ?
C3 Ru1 Cl2 107.8(3) . . ?
C5 Ru1 Cl2 167.3(2) . . ?
C2 Ru1 Cl2 88.9(2) . . ?
C6 Ru1 Cl1 141.6(3) . . ?
C4 Ru1 Cl1 88.1(2) . . ?
N1 Ru1 Cl1 85.93(17) . . ?
C7 Ru1 Cl1 166.5(2) . . ?
C3 Ru1 Cl1 99.1(3) . . ?
C5 Ru1 Cl1 105.6(2) . . ?
C2 Ru1 Cl1 131.1(3) . . ?
Cl2 Ru1 Cl1 86.91(8) . . ?
C18 O1 H1 109.5 . . ?
C11 N1 Ru1 121.3(5) . . ?
C11 N1 H1A 107.0 . . ?
Ru1 N1 H1A 107.0 . . ?
C11 N1 H1B 107.0 . . ?
Ru1 N1 H1B 107.0 . . ?
H1A N1 H1B 106.7 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C7 C2 C3 118.7(8) . . ?
C7 C2 C1 119.9(9) . . ?
C3 C2 C1 121.4(9) . . ?
C7 C2 Ru1 69.8(5) . . ?
C3 C2 Ru1 70.3(5) . . ?
C1 C2 Ru1 129.9(6) . . ?
C4 C3 C2 119.8(9) . . ?
C4 C3 Ru1 69.7(5) . . ?
C2 C3 Ru1 72.3(5) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
Ru1 C3 H3 119.5 . . ?
C5 C4 C3 122.9(8) . . ?
C5 C4 Ru1 73.4(5) . . ?
C3 C4 Ru1 72.4(5) . . ?
C5 C4 H4 118.1 . . ?
C3 C4 H4 118.1 . . ?
Ru1 C4 H4 118.1 . . ?
C4 C5 C6 115.5(8) . . ?
C4 C5 C8 123.3(8) . . ?
C6 C5 C8 121.3(8) . . ?
C4 C5 Ru1 69.2(5) . . ?
C6 C5 Ru1 67.9(5) . . ?
C8 C5 Ru1 133.8(6) . . ?
C7 C6 C5 123.2(8) . . ?
C7 C6 Ru1 72.9(5) . . ?
C5 C6 Ru1 73.9(5) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
Ru1 C6 H6 118.1 . . ?
C6 C7 C2 119.8(8) . . ?
C6 C7 Ru1 69.4(5) . . ?
C2 C7 Ru1 72.8(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
Ru1 C7 H7 119.5 . . ?
C5 C8 C9 108.8(8) . . ?
C5 C8 C10 113.0(8) . . ?
C9 C8 C10 110.2(8) . . ?
C5 C8 H8 108.2 . . ?
C9 C8 H8 108.2 . . ?
C10 C8 H8 108.2 . . ?
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 . . ?
C12 C11 C16 119.0(7) . . ?
C12 C11 N1 120.3(7) . . ?
C16 C11 N1 120.7(7) . . ?
C11 C12 C13 120.8(8) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 118.6(8) . . ?
C15 C14 C17 121.2(8) . . ?
C13 C14 C17 120.2(8) . . ?
C16 C15 C14 122.2(8) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C11 119.4(8) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
C18 C17 C14 112.7(7) . . ?
C18 C17 H17A 109.1 . . ?
C14 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C14 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
O2 C18 O1 123.6(8) . . ?
O2 C18 C17 124.6(9) . . ?
O1 C18 C17 111.8(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B O2 0.90 2.12 3.005(9) 166.1 1_455
N1 H1A Cl2 0.90 2.48 3.349(7) 163.3 3_656
O1 H1 Cl1 0.82 2.26 3.066(7) 167.1 1_655

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.33
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.801
_refine_diff_density_min         -1.574
_refine_diff_density_rms         0.120
_database_code_depnum_ccdc_archive 'CCDC 996323'
#######################################################################
#
#                 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_0221bm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H23 Cl2 N O2 Ru'
_chemical_formula_sum            'C18 H23 Cl2 N O2 Ru'
_chemical_formula_weight         457.34

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.8773(16)
_cell_length_b                   9.0893(19)
_cell_length_c                   14.820(3)
_cell_angle_alpha                87.187(4)
_cell_angle_beta                 83.837(3)
_cell_angle_gamma                70.569(3)
_cell_volume                     994.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3366
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      25.01

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             464
_exptl_absorpt_coefficient_mu    1.066
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7335
_exptl_absorpt_correction_T_max  0.8480
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5109
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3416
_reflns_number_gt                3379
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0769P)²+1.5034P] 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         3416
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1662
_refine_ls_wR_factor_gt          0.1615
_refine_ls_goodness_of_fit_ref   1.427
_refine_ls_restrained_S_all      1.427
_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 0.65795(6) 0.68639(5) 0.38509(3) 0.0281(2) Uani 1 1 d . . .
Cl1 Cl 0.5709(2) 0.67973(19) 0.54664(11) 0.0378(4) Uani 1 1 d . . .
Cl2 Cl 0.9404(2) 0.7024(2) 0.42269(12) 0.0438(4) Uani 1 1 d . . .
O1 O 1.3930(8) 0.0356(9) 0.1168(4) 0.0746(19) Uani 1 1 d . . .
O2 O 1.1544(8) -0.0174(8) 0.0833(4) 0.0705(17) Uani 1 1 d . . .
N1 N 0.7835(7) 0.4377(6) 0.4131(3) 0.0323(11) Uani 1 1 d . . .
H1A H 0.8515 0.4286 0.4595 0.039 Uiso 1 1 calc R . .
H1B H 0.6944 0.3992 0.4329 0.039 Uiso 1 1 calc R . .
C1 C 0.2390(10) 0.9415(9) 0.4396(5) 0.0524(18) Uani 1 1 d . . .
H1C H 0.1297 0.9898 0.4111 0.079 Uiso 1 1 calc R . .
H1D H 0.2713 1.0198 0.4681 0.079 Uiso 1 1 calc R . .
H1E H 0.2205 0.8672 0.4846 0.079 Uiso 1 1 calc R . .
C2 C 0.3871(8) 0.8603(8) 0.3700(5) 0.0389(15) Uani 1 1 d . . .
C3 C 0.4013(8) 0.7161(8) 0.3325(5) 0.0391(15) Uani 1 1 d . . .
H3 H 0.3255 0.6575 0.3617 0.047 Uiso 1 1 calc R . .
C4 C 0.5438(9) 0.6405(8) 0.2696(4) 0.0424(16) Uani 1 1 d . . .
H4 H 0.5624 0.5319 0.2550 0.051 Uiso 1 1 calc R . .
C5 C 0.6805(10) 0.7069(9) 0.2374(5) 0.0487(18) Uani 1 1 d . . .
C6 C 0.6703(10) 0.8477(8) 0.2755(5) 0.0454(17) Uani 1 1 d . . .
H6 H 0.7754 0.8834 0.2659 0.054 Uiso 1 1 calc R . .
C7 C 0.5255(9) 0.9247(8) 0.3397(5) 0.0436(16) Uani 1 1 d . . .
H7 H 0.5355 1.0106 0.3740 0.052 Uiso 1 1 calc R . .
C8 C 0.8290(12) 0.6219(10) 0.1654(5) 0.063(2) Uani 1 1 d . . .
H8 H 0.8607 0.5100 0.1792 0.076 Uiso 1 1 calc R . .
C9 C 0.7563(18) 0.6496(18) 0.0717(6) 0.130(6) Uani 1 1 d . . .
H9A H 0.6489 0.6213 0.0741 0.195 Uiso 1 1 calc R . .
H9B H 0.8462 0.5870 0.0276 0.195 Uiso 1 1 calc R . .
H9C H 0.7284 0.7578 0.0549 0.195 Uiso 1 1 calc R . .
C10 C 1.0013(15) 0.6639(14) 0.1654(8) 0.098(4) Uani 1 1 d . . .
H10A H 0.9768 0.7717 0.1483 0.148 Uiso 1 1 calc R . .
H10B H 1.0935 0.5998 0.1228 0.148 Uiso 1 1 calc R . .
H10C H 1.0418 0.6467 0.2251 0.148 Uiso 1 1 calc R . .
C11 C 0.8945(8) 0.3388(7) 0.3420(4) 0.0319(13) Uani 1 1 d . . .
C12 C 0.8273(9) 0.2488(8) 0.2928(5) 0.0402(15) Uani 1 1 d . . .
H12 H 0.7087 0.2502 0.3060 0.048 Uiso 1 1 calc R . .
C13 C 0.9370(10) 0.1573(9) 0.2241(5) 0.0479(17) Uani 1 1 d . . .
H13 H 0.8909 0.0978 0.1907 0.057 Uiso 1 1 calc R . .
C14 C 1.1140(9) 0.1519(8) 0.2037(4) 0.0406(15) Uani 1 1 d . . .
C15 C 1.1806(9) 0.2410(8) 0.2553(5) 0.0421(15) Uani 1 1 d . . .
H15 H 1.3000 0.2378 0.2429 0.050 Uiso 1 1 calc R . .
C16 C 1.0738(9) 0.3328(8) 0.3238(5) 0.0409(15) Uani 1 1 d . . .
H16 H 1.1204 0.3908 0.3580 0.049 Uiso 1 1 calc R . .
C17 C 1.2378(11) 0.0518(10) 0.1309(5) 0.0524(19) Uani 1 1 d . . .
C18 C 1.2642(14) -0.1206(13) 0.0130(7) 0.084(3) Uani 1 1 d . . .
H18A H 1.3204 -0.0638 -0.0296 0.125 Uiso 1 1 calc R . .
H18B H 1.1896 -0.1625 -0.0178 0.125 Uiso 1 1 calc R . .
H18C H 1.3558 -0.2044 0.0396 0.125 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 C4 2.136(6) . ?
Ru1 C6 2.150(7) . ?
Ru1 C3 2.173(6) . ?
Ru1 C7 2.177(6) . ?
Ru1 C5 2.180(7) . ?
Ru1 N1 2.184(5) . ?
Ru1 C2 2.219(6) . ?
Ru1 Cl2 2.4026(17) . ?
Ru1 Cl1 2.4222(17) . ?
O1 C17 1.178(9) . ?
O2 C17 1.321(10) . ?
O2 C18 1.441(10) . ?
N1 C11 1.433(8) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.488(9) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.414(9) . ?
C2 C7 1.424(10) . ?
C3 C4 1.388(10) . ?
C3 H3 0.9800 . ?
C4 C5 1.430(11) . ?
C4 H4 0.9800 . ?
C5 C6 1.398(11) . ?
C5 C8 1.522(10) . ?
C6 C7 1.413(10) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C10 1.527(15) . ?
C8 C9 1.536(12) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.382(9) . ?
C11 C16 1.392(9) . ?
C12 C13 1.375(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(10) . ?
C14 C17 1.492(10) . ?
C15 C16 1.367(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
C4 Ru1 C6 68.6(3) . . ?
C4 Ru1 C3 37.6(3) . . ?
C6 Ru1 C3 80.7(3) . . ?
C4 Ru1 C7 80.5(3) . . ?
C6 Ru1 C7 38.1(3) . . ?
C3 Ru1 C7 67.5(3) . . ?
C4 Ru1 C5 38.7(3) . . ?
C6 Ru1 C5 37.7(3) . . ?
C3 Ru1 C5 68.8(3) . . ?
C7 Ru1 C5 68.4(3) . . ?
C4 Ru1 N1 91.9(2) . . ?
C6 Ru1 N1 137.1(2) . . ?
C3 Ru1 N1 107.2(2) . . ?
C7 Ru1 N1 172.3(2) . . ?
C5 Ru1 N1 104.6(2) . . ?
C4 Ru1 C2 68.3(2) . . ?
C6 Ru1 C2 69.0(3) . . ?
C3 Ru1 C2 37.5(2) . . ?
C7 Ru1 C2 37.8(3) . . ?
C5 Ru1 C2 81.8(3) . . ?
N1 Ru1 C2 140.0(2) . . ?
C4 Ru1 Cl2 138.7(2) . . ?
C6 Ru1 Cl2 87.1(2) . . ?
C3 Ru1 Cl2 167.49(18) . . ?
C7 Ru1 Cl2 100.99(19) . . ?
C5 Ru1 Cl2 102.9(2) . . ?
N1 Ru1 Cl2 83.68(14) . . ?
C2 Ru1 Cl2 134.17(18) . . ?
C4 Ru1 Cl1 132.4(2) . . ?
C6 Ru1 Cl1 141.2(2) . . ?
C3 Ru1 Cl1 100.32(19) . . ?
C7 Ru1 Cl1 106.1(2) . . ?
C5 Ru1 Cl1 169.0(2) . . ?
N1 Ru1 Cl1 80.15(14) . . ?
C2 Ru1 Cl1 88.18(18) . . ?
Cl2 Ru1 Cl1 87.37(6) . . ?
C17 O2 C18 116.6(7) . . ?
C11 N1 Ru1 119.3(4) . . ?
C11 N1 H1A 107.5 . . ?
Ru1 N1 H1A 107.5 . . ?
C11 N1 H1B 107.5 . . ?
Ru1 N1 H1B 107.5 . . ?
H1A N1 H1B 107.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C2 C7 116.8(6) . . ?
C3 C2 C1 122.8(6) . . ?
C7 C2 C1 120.4(6) . . ?
C3 C2 Ru1 69.5(4) . . ?
C7 C2 Ru1 69.5(4) . . ?
C1 C2 Ru1 130.7(5) . . ?
C4 C3 C2 121.6(6) . . ?
C4 C3 Ru1 69.8(4) . . ?
C2 C3 Ru1 73.0(3) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
Ru1 C3 H3 118.4 . . ?
C3 C4 C5 121.6(6) . . ?
C3 C4 Ru1 72.7(4) . . ?
C5 C4 Ru1 72.3(4) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
Ru1 C4 H4 118.8 . . ?
C6 C5 C4 117.2(6) . . ?
C6 C5 C8 123.5(8) . . ?
C4 C5 C8 119.3(7) . . ?
C6 C5 Ru1 70.0(4) . . ?
C4 C5 Ru1 69.0(4) . . ?
C8 C5 Ru1 131.6(5) . . ?
C5 C6 C7 121.2(7) . . ?
C5 C6 Ru1 72.3(4) . . ?
C7 C6 Ru1 72.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
Ru1 C6 H6 119.0 . . ?
C6 C7 C2 121.5(6) . . ?
C6 C7 Ru1 69.9(4) . . ?
C2 C7 Ru1 72.7(4) . . ?
C6 C7 H7 118.5 . . ?
C2 C7 H7 118.5 . . ?
Ru1 C7 H7 118.5 . . ?
C5 C8 C10 113.2(8) . . ?
C5 C8 C9 109.8(7) . . ?
C10 C8 C9 111.7(10) . . ?
C5 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
C9 C8 H8 107.2 . . ?
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 . . ?
C12 C11 C16 120.0(6) . . ?
C12 C11 N1 121.2(6) . . ?
C16 C11 N1 118.7(5) . . ?
C13 C12 C11 119.6(6) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.4(7) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.3(6) . . ?
C13 C14 C17 122.8(7) . . ?
C15 C14 C17 118.9(6) . . ?
C16 C15 C14 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C11 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O1 C17 O2 123.3(7) . . ?
O1 C17 C14 124.2(8) . . ?
O2 C17 C14 112.5(7) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl1 0.90 2.41 3.294(5) 166.9 2_666
N1 H1A Cl2 0.90 2.50 3.356(5) 158.3 2_766

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.973
_refine_diff_density_max         0.778
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.225
_database_code_depnum_ccdc_archive 'CCDC 996324'
#######################################################################
#
#                 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_cb112am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H25 Cl2 N O2 Ru'
_chemical_formula_sum            'C19 H25 Cl2 N O2 Ru'
_chemical_formula_weight         471.37

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 1'


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

_cell_length_a                   9.7344(14)
_cell_length_b                   13.158(2)
_cell_length_c                   16.451(2)
_cell_angle_alpha                97.681(3)
_cell_angle_beta                 92.007(3)
_cell_angle_gamma                106.116(3)
_cell_volume                     2000.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2803
_cell_measurement_theta_min      2.198
_cell_measurement_theta_max      26.022

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7696
_exptl_absorpt_correction_T_max  0.8831
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10474
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         25.10
_reflns_number_total             6984
_reflns_number_gt                6144
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97


_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)+(0.0837P)²+18.1681P] 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         6984
_refine_ls_number_parameters     459
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1103
_refine_ls_R_factor_gt           0.0998
_refine_ls_wR_factor_ref         0.2391
_refine_ls_wR_factor_gt          0.2314
_refine_ls_goodness_of_fit_ref   1.297
_refine_ls_restrained_S_all      1.297
_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 0.49394(9) 0.34247(6) 0.13864(5) 0.0233(3) Uani 1 1 d . . .
Ru2 Ru 0.04092(9) 0.55437(7) 0.27880(5) 0.0272(3) Uani 1 1 d . . .
Cl1 Cl 0.6390(3) 0.4275(2) 0.03760(16) 0.0318(6) Uani 1 1 d . . .
Cl2 Cl 0.4904(3) 0.5168(2) 0.20359(17) 0.0346(6) Uani 1 1 d . . .
Cl3 Cl 0.0592(3) 0.3993(2) 0.18559(19) 0.0424(7) Uani 1 1 d . . .
Cl4 Cl -0.0573(4) 0.4297(3) 0.3704(2) 0.0485(8) Uani 1 1 d . . .
O1 O 0.1316(11) 0.0286(9) -0.2658(7) 0.072(3) Uani 1 1 d . . .
O2 O -0.0653(12) -0.0241(9) -0.1986(7) 0.082(4) Uani 1 1 d . . .
O3 O 0.5362(10) 0.9176(7) 0.6237(6) 0.056(2) Uani 1 1 d . . .
O4 O 0.6800(12) 0.9714(9) 0.5266(8) 0.086(4) Uani 1 1 d . . .
N1 N 0.3209(9) 0.3643(7) 0.0623(5) 0.0277(19) Uani 1 1 d . . .
H1A H 0.2522 0.3735 0.0954 0.033 Uiso 1 1 calc R . .
H1B H 0.3551 0.4258 0.0419 0.033 Uiso 1 1 calc R . .
N2 N 0.2415(10) 0.5415(7) 0.3329(6) 0.033(2) Uani 1 1 d . . .
H2A H 0.2211 0.4850 0.3603 0.040 Uiso 1 1 calc R . .
H2B H 0.2949 0.5271 0.2917 0.040 Uiso 1 1 calc R . .
C1 C 0.3300(18) 0.2934(13) 0.3118(9) 0.067(4) Uani 1 1 d . . .
H1C H 0.2408 0.2972 0.2875 0.101 Uiso 1 1 calc R . .
H1D H 0.3795 0.3612 0.3436 0.101 Uiso 1 1 calc R . .
H1E H 0.3115 0.2390 0.3468 0.101 Uiso 1 1 calc R . .
C2 C 0.4218(14) 0.2660(9) 0.2445(7) 0.038(3) Uani 1 1 d . . .
C3 C 0.3615(12) 0.1986(9) 0.1738(7) 0.034(3) Uani 1 1 d . . .
H3 H 0.2575 0.1798 0.1615 0.041 Uiso 1 1 calc R . .
C4 C 0.4479(12) 0.1712(8) 0.1118(8) 0.034(3) Uani 1 1 d . . .
H4 H 0.4020 0.1345 0.0578 0.041 Uiso 1 1 calc R . .
C5 C 0.5988(11) 0.2145(9) 0.1208(7) 0.031(2) Uani 1 1 d . . .
C6 C 0.6589(12) 0.2835(8) 0.1937(7) 0.029(2) Uani 1 1 d . . .
H6 H 0.7593 0.3266 0.1961 0.035 Uiso 1 1 calc R . .
C7 C 0.5729(13) 0.3099(10) 0.2546(7) 0.036(3) Uani 1 1 d . . .
H7 H 0.6150 0.3696 0.2986 0.043 Uiso 1 1 calc R . .
C8 C 0.6984(14) 0.1878(10) 0.0573(8) 0.046(3) Uani 1 1 d . . .
H8 H 0.7773 0.2527 0.0563 0.055 Uiso 1 1 calc R . .
C9 C 0.6250(18) 0.1518(11) -0.0299(8) 0.061(4) Uani 1 1 d . . .
H9A H 0.6864 0.1234 -0.0650 0.092 Uiso 1 1 calc R . .
H9B H 0.6066 0.2118 -0.0507 0.092 Uiso 1 1 calc R . .
H9C H 0.5361 0.0975 -0.0285 0.092 Uiso 1 1 calc R . .
C10 C 0.7609(15) 0.1061(12) 0.0879(9) 0.059(4) Uani 1 1 d . . .
H10A H 0.8108 0.1349 0.1410 0.089 Uiso 1 1 calc R . .
H10B H 0.8266 0.0885 0.0501 0.089 Uiso 1 1 calc R . .
H10C H 0.6851 0.0427 0.0922 0.089 Uiso 1 1 calc R . .
C11 C 0.2535(11) 0.2830(8) -0.0051(6) 0.027(2) Uani 1 1 d . . .
C12 C 0.1285(11) 0.2050(9) 0.0057(7) 0.035(3) Uani 1 1 d . . .
H12 H 0.0884 0.2059 0.0562 0.042 Uiso 1 1 calc R . .
C13 C 0.0653(12) 0.1267(9) -0.0589(8) 0.041(3) Uani 1 1 d . . .
H13 H -0.0193 0.0754 -0.0520 0.050 Uiso 1 1 calc R . .
C14 C 0.1248(12) 0.1222(9) -0.1346(7) 0.037(3) Uani 1 1 d . . .
C15 C 0.2512(12) 0.1997(10) -0.1432(7) 0.038(3) Uani 1 1 d . . .
H15 H 0.2936 0.1977 -0.1929 0.046 Uiso 1 1 calc R . .
C16 C 0.3140(12) 0.2787(9) -0.0795(7) 0.035(3) Uani 1 1 d . . .
H16 H 0.3985 0.3302 -0.0865 0.042 Uiso 1 1 calc R . .
C17 C 0.0526(17) 0.0338(12) -0.2025(10) 0.060(4) Uani 1 1 d . . .
C18 C 0.070(2) -0.0560(19) -0.3348(14) 0.121(9) Uani 1 1 d . . .
H18A H -0.0320 -0.0842 -0.3291 0.145 Uiso 1 1 calc R . .
H18B H 0.0804 -0.0251 -0.3853 0.145 Uiso 1 1 calc R . .
C19 C 0.126(3) -0.133(2) -0.3409(18) 0.176(16) Uani 1 1 d . . .
H19A H 0.2278 -0.1058 -0.3439 0.265 Uiso 1 1 calc R . .
H19B H 0.0854 -0.1826 -0.3898 0.265 Uiso 1 1 calc R . .
H19C H 0.1076 -0.1691 -0.2936 0.265 Uiso 1 1 calc R . .
C20 C 0.059(2) 0.6127(16) 0.0867(10) 0.089(6) Uani 1 1 d . . .
H20A H -0.0187 0.5553 0.0585 0.134 Uiso 1 1 calc R . .
H20B H 0.1455 0.5915 0.0861 0.134 Uiso 1 1 calc R . .
H20C H 0.0710 0.6747 0.0598 0.134 Uiso 1 1 calc R . .
C21 C 0.0253(14) 0.6391(11) 0.1744(8) 0.045(3) Uani 1 1 d . . .
C22 C -0.1096(14) 0.5943(10) 0.1972(8) 0.046(3) Uani 1 1 d . . .
H22 H -0.1746 0.5360 0.1588 0.055 Uiso 1 1 calc R . .
C23 C -0.1482(13) 0.6124(11) 0.2781(8) 0.045(3) Uani 1 1 d . . .
H23 H -0.2393 0.5692 0.2946 0.054 Uiso 1 1 calc R . .
C24 C -0.0406(13) 0.6814(10) 0.3393(8) 0.041(3) Uani 1 1 d . . .
C25 C 0.0943(14) 0.7251(10) 0.3182(9) 0.047(3) Uani 1 1 d . . .
H25 H 0.1715 0.7595 0.3613 0.057 Uiso 1 1 calc R . .
C26 C 0.1279(13) 0.7053(10) 0.2357(10) 0.050(4) Uani 1 1 d . . .
H26 H 0.2289 0.7256 0.2235 0.060 Uiso 1 1 calc R . .
C27 C -0.078(2) 0.7059(14) 0.4304(9) 0.072(5) Uani 1 1 d . . .
H27 H -0.0011 0.6966 0.4663 0.087 Uiso 1 1 calc R . .
C28 C -0.217(3) 0.6330(18) 0.4506(12) 0.110(8) Uani 1 1 d . . .
H28A H -0.2168 0.6332 0.5090 0.165 Uiso 1 1 calc R . .
H28B H -0.2282 0.5616 0.4234 0.165 Uiso 1 1 calc R . .
H28C H -0.2953 0.6576 0.4322 0.165 Uiso 1 1 calc R . .
C29 C -0.072(2) 0.8232(19) 0.4449(13) 0.125(10) Uani 1 1 d . . .
H29A H -0.1411 0.8358 0.4075 0.187 Uiso 1 1 calc R . .
H29B H 0.0224 0.8657 0.4360 0.187 Uiso 1 1 calc R . .
H29C H -0.0930 0.8424 0.5005 0.187 Uiso 1 1 calc R . .
C30 C 0.3288(12) 0.6341(9) 0.3888(7) 0.035(3) Uani 1 1 d . . .
C31 C 0.2964(12) 0.6490(9) 0.4696(7) 0.035(3) Uani 1 1 d . . .
H31 H 0.2213 0.5994 0.4887 0.042 Uiso 1 1 calc R . .
C32 C 0.3762(13) 0.7381(10) 0.5220(7) 0.040(3) Uani 1 1 d . . .
H32 H 0.3544 0.7489 0.5765 0.048 Uiso 1 1 calc R . .
C33 C 0.4883(12) 0.8114(9) 0.4941(7) 0.035(3) Uani 1 1 d . . .
C34 C 0.5204(12) 0.7926(10) 0.4138(8) 0.042(3) Uani 1 1 d . . .
H34 H 0.5986 0.8398 0.3950 0.051 Uiso 1 1 calc R . .
C35 C 0.4398(11) 0.7062(9) 0.3613(7) 0.033(3) Uani 1 1 d . . .
H35 H 0.4605 0.6963 0.3065 0.039 Uiso 1 1 calc R . .
C36 C 0.5784(15) 0.9095(10) 0.5484(9) 0.048(3) Uani 1 1 d . . .
C37 C 0.6205(16) 1.0088(11) 0.6820(10) 0.059(4) Uani 1 1 d . . .
H37A H 0.6523 1.0712 0.6546 0.071 Uiso 1 1 calc R . .
H37B H 0.7043 0.9932 0.7048 0.071 Uiso 1 1 calc R . .
C38 C 0.527(2) 1.0296(13) 0.7490(9) 0.093(7) Uani 1 1 d . . .
H38A H 0.4303 1.0157 0.7261 0.140 Uiso 1 1 calc R . .
H38B H 0.5618 1.1029 0.7746 0.140 Uiso 1 1 calc R . .
H38C H 0.5289 0.9835 0.7894 0.140 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 C3 2.137(10) . ?
Ru1 C4 2.153(10) . ?
Ru1 C2 2.169(11) . ?
Ru1 C7 2.170(11) . ?
Ru1 N1 2.171(9) . ?
Ru1 C6 2.186(10) . ?
Ru1 C5 2.193(11) . ?
Ru1 Cl1 2.407(3) . ?
Ru1 Cl2 2.407(3) . ?
Ru2 C26 2.156(12) . ?
Ru2 C25 2.163(13) . ?
Ru2 C22 2.169(13) . ?
Ru2 N2 2.177(9) . ?
Ru2 C23 2.180(12) . ?
Ru2 C24 2.182(11) . ?
Ru2 C21 2.191(12) . ?
Ru2 Cl4 2.402(3) . ?
Ru2 Cl3 2.435(3) . ?
O1 C17 1.321(19) . ?
O1 C18 1.461(18) . ?
O2 C17 1.199(17) . ?
O3 C36 1.319(17) . ?
O3 C37 1.457(15) . ?
O4 C36 1.194(17) . ?
N1 C11 1.430(13) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
N2 C30 1.457(14) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C1 C2 1.515(18) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C3 1.369(17) . ?
C2 C7 1.417(17) . ?
C3 C4 1.417(16) . ?
C3 H3 0.9800 . ?
C4 C5 1.414(15) . ?
C4 H4 0.9800 . ?
C5 C6 1.403(15) . ?
C5 C8 1.523(16) . ?
C6 C7 1.397(15) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C10 1.505(18) . ?
C8 C9 1.534(18) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.379(15) . ?
C11 C12 1.391(14) . ?
C12 C13 1.371(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.387(16) . ?
C14 C17 1.496(18) . ?
C15 C16 1.365(15) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.28(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.51(2) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.370(18) . ?
C21 C26 1.409(19) . ?
C22 C23 1.403(18) . ?
C22 H22 0.9800 . ?
C23 C24 1.445(17) . ?
C23 H23 0.9800 . ?
C24 C25 1.357(18) . ?
C24 C27 1.57(2) . ?
C25 C26 1.41(2) . ?
C25 H25 0.9800 . ?
C26 H26 0.9800 . ?
C27 C28 1.50(3) . ?
C27 C29 1.51(3) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C35 1.361(16) . ?
C30 C31 1.378(16) . ?
C31 C32 1.378(16) . ?
C31 H31 0.9300 . ?
C32 C33 1.379(17) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(17) . ?
C33 C36 1.498(17) . ?
C34 C35 1.360(16) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C37 C38 1.50(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Ru1 C4 38.6(4) . . ?
C3 Ru1 C2 37.1(4) . . ?
C4 Ru1 C2 68.2(4) . . ?
C3 Ru1 C7 67.7(5) . . ?
C4 Ru1 C7 80.1(5) . . ?
C2 Ru1 C7 38.1(4) . . ?
C3 Ru1 N1 93.0(4) . . ?
C4 Ru1 N1 99.4(4) . . ?
C2 Ru1 N1 113.4(4) . . ?
C7 Ru1 N1 149.8(4) . . ?
C3 Ru1 C6 80.3(4) . . ?
C4 Ru1 C6 67.5(4) . . ?
C2 Ru1 C6 68.3(4) . . ?
C7 Ru1 C6 37.4(4) . . ?
N1 Ru1 C6 165.6(4) . . ?
C3 Ru1 C5 69.3(4) . . ?
C4 Ru1 C5 38.0(4) . . ?
C2 Ru1 C5 81.4(4) . . ?
C7 Ru1 C5 68.0(4) . . ?
N1 Ru1 C5 128.3(4) . . ?
C6 Ru1 C5 37.4(4) . . ?
C3 Ru1 Cl1 148.1(3) . . ?
C4 Ru1 Cl1 110.8(3) . . ?
C2 Ru1 Cl1 163.8(3) . . ?
C7 Ru1 Cl1 125.9(3) . . ?
N1 Ru1 Cl1 82.8(2) . . ?
C6 Ru1 Cl1 96.1(3) . . ?
C5 Ru1 Cl1 88.6(3) . . ?
C3 Ru1 Cl2 122.1(3) . . ?
C4 Ru1 Cl2 160.6(3) . . ?
C2 Ru1 Cl2 93.8(3) . . ?
C7 Ru1 Cl2 90.2(3) . . ?
N1 Ru1 Cl2 80.6(2) . . ?
C6 Ru1 Cl2 113.8(3) . . ?
C5 Ru1 Cl2 150.3(3) . . ?
Cl1 Ru1 Cl2 88.54(10) . . ?
C26 Ru2 C25 38.2(5) . . ?
C26 Ru2 C22 66.7(5) . . ?
C25 Ru2 C22 80.1(5) . . ?
C26 Ru2 N2 97.1(4) . . ?
C25 Ru2 N2 93.6(4) . . ?
C22 Ru2 N2 160.7(4) . . ?
C26 Ru2 C23 79.8(5) . . ?
C25 Ru2 C23 68.0(5) . . ?
C22 Ru2 C23 37.7(5) . . ?
N2 Ru2 C23 154.1(4) . . ?
C26 Ru2 C24 67.1(5) . . ?
C25 Ru2 C24 36.4(5) . . ?
C22 Ru2 C24 68.4(5) . . ?
N2 Ru2 C24 116.4(4) . . ?
C23 Ru2 C24 38.7(4) . . ?
C26 Ru2 C21 37.8(5) . . ?
C25 Ru2 C21 69.0(5) . . ?
C22 Ru2 C21 36.6(5) . . ?
N2 Ru2 C21 124.1(4) . . ?
C23 Ru2 C21 67.6(5) . . ?
C24 Ru2 C21 80.6(5) . . ?
C26 Ru2 Cl4 159.4(4) . . ?
C25 Ru2 Cl4 121.2(4) . . ?
C22 Ru2 Cl4 117.2(4) . . ?
N2 Ru2 Cl4 81.7(3) . . ?
C23 Ru2 Cl4 92.2(4) . . ?
C24 Ru2 Cl4 94.9(4) . . ?
C21 Ru2 Cl4 153.2(4) . . ?
C26 Ru2 Cl3 114.4(4) . . ?
C25 Ru2 Cl3 151.8(4) . . ?
C22 Ru2 Cl3 95.0(3) . . ?
N2 Ru2 Cl3 81.9(2) . . ?
C23 Ru2 Cl3 123.0(3) . . ?
C24 Ru2 Cl3 161.7(3) . . ?
C21 Ru2 Cl3 90.5(4) . . ?
Cl4 Ru2 Cl3 85.88(11) . . ?
C17 O1 C18 116.6(15) . . ?
C36 O3 C37 116.4(11) . . ?
C11 N1 Ru1 119.1(7) . . ?
C11 N1 H1A 107.5 . . ?
Ru1 N1 H1A 107.5 . . ?
C11 N1 H1B 107.5 . . ?
Ru1 N1 H1B 107.5 . . ?
H1A N1 H1B 107.0 . . ?
C30 N2 Ru2 117.0(7) . . ?
C30 N2 H2A 108.1 . . ?
Ru2 N2 H2A 108.1 . . ?
C30 N2 H2B 108.1 . . ?
Ru2 N2 H2B 108.1 . . ?
H2A N2 H2B 107.3 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C3 C2 C7 118.9(11) . . ?
C3 C2 C1 121.1(12) . . ?
C7 C2 C1 120.0(12) . . ?
C3 C2 Ru1 70.2(6) . . ?
C7 C2 Ru1 71.0(6) . . ?
C1 C2 Ru1 131.1(9) . . ?
C2 C3 C4 120.9(11) . . ?
C2 C3 Ru1 72.7(7) . . ?
C4 C3 Ru1 71.3(6) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
Ru1 C3 H3 119.1 . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 Ru1 72.5(6) . . ?
C3 C4 Ru1 70.1(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
Ru1 C4 H4 119.0 . . ?
C6 C5 C4 117.6(10) . . ?
C6 C5 C8 118.7(10) . . ?
C4 C5 C8 123.7(11) . . ?
C6 C5 Ru1 71.1(6) . . ?
C4 C5 Ru1 69.5(6) . . ?
C8 C5 Ru1 132.1(8) . . ?
C7 C6 C5 121.2(10) . . ?
C7 C6 Ru1 70.7(6) . . ?
C5 C6 Ru1 71.6(6) . . ?
C7 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
Ru1 C6 H6 118.6 . . ?
C6 C7 C2 120.5(11) . . ?
C6 C7 Ru1 71.9(6) . . ?
C2 C7 Ru1 70.9(6) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
Ru1 C7 H7 119.2 . . ?
C10 C8 C5 107.0(10) . . ?
C10 C8 C9 113.3(12) . . ?
C5 C8 C9 113.2(11) . . ?
C10 C8 H8 107.7 . . ?
C5 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
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 . . ?
C16 C11 C12 119.7(10) . . ?
C16 C11 N1 120.7(9) . . ?
C12 C11 N1 119.6(9) . . ?
C13 C12 C11 119.3(10) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.5(10) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 118.1(10) . . ?
C15 C14 C17 122.7(12) . . ?
C13 C14 C17 119.2(12) . . ?
C16 C15 C14 120.9(11) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 120.6(10) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
O2 C17 O1 124.9(14) . . ?
O2 C17 C14 122.2(15) . . ?
O1 C17 C14 112.9(12) . . ?
C19 C18 O1 114(2) . . ?
C19 C18 H18A 108.7 . . ?
O1 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
O1 C18 H18B 108.7 . . ?
H18A C18 H18B 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 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.7(12) . . ?
C22 C21 C20 119.1(14) . . ?
C26 C21 C20 123.1(14) . . ?
C22 C21 Ru2 70.8(7) . . ?
C26 C21 Ru2 69.7(7) . . ?
C20 C21 Ru2 128.9(11) . . ?
C21 C22 C23 122.6(12) . . ?
C21 C22 Ru2 72.6(8) . . ?
C23 C22 Ru2 71.6(7) . . ?
C21 C22 H22 118.0 . . ?
C23 C22 H22 118.0 . . ?
Ru2 C22 H22 118.0 . . ?
C22 C23 C24 118.2(12) . . ?
C22 C23 Ru2 70.7(7) . . ?
C24 C23 Ru2 70.7(6) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
Ru2 C23 H23 120.4 . . ?
C25 C24 C23 120.0(12) . . ?
C25 C24 C27 119.4(13) . . ?
C23 C24 C27 120.6(12) . . ?
C25 C24 Ru2 71.0(7) . . ?
C23 C24 Ru2 70.6(7) . . ?
C27 C24 Ru2 130.8(9) . . ?
C24 C25 C26 119.7(12) . . ?
C24 C25 Ru2 72.6(8) . . ?
C26 C25 Ru2 70.6(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
Ru2 C25 H25 119.7 . . ?
C21 C26 C25 121.7(12) . . ?
C21 C26 Ru2 72.5(7) . . ?
C25 C26 Ru2 71.2(8) . . ?
C21 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
Ru2 C26 H26 118.5 . . ?
C28 C27 C29 113.6(16) . . ?
C28 C27 C24 113.9(13) . . ?
C29 C27 C24 106.3(16) . . ?
C28 C27 H27 107.6 . . ?
C29 C27 H27 107.6 . . ?
C24 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 120.2(11) . . ?
C35 C30 N2 120.4(10) . . ?
C31 C30 N2 119.4(10) . . ?
C32 C31 C30 119.5(11) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.3(11) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C34 C33 C32 118.8(11) . . ?
C34 C33 C36 118.7(12) . . ?
C32 C33 C36 122.5(11) . . ?
C35 C34 C33 121.0(12) . . ?
C35 C34 H34 119.5 . . ?
C33 C34 H34 119.5 . . ?
C34 C35 C30 120.1(11) . . ?
C34 C35 H35 120.0 . . ?
C30 C35 H35 120.0 . . ?
O4 C36 O3 123.9(13) . . ?
O4 C36 C33 123.7(13) . . ?
O3 C36 C33 112.4(12) . . ?
O3 C37 C38 107.8(12) . . ?
O3 C37 H37A 110.2 . . ?
C38 C37 H37A 110.2 . . ?
O3 C37 H37B 110.2 . . ?
C38 C37 H37B 110.2 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl3 0.90 2.50 3.403(9) 179.2 .
N1 H1B Cl1 0.90 2.46 3.319(9) 159.4 2_665
N2 H2B Cl2 0.90 2.45 3.334(10) 165.5 .

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.193
_database_code_depnum_ccdc_archive 'CCDC 996325'
#######################################################################
#
#                 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_cb127am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H29 Cl2 N O2 Ru'
_chemical_formula_sum            'C21 H29 Cl2 N O2 Ru'
_chemical_formula_weight         499.42

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   7.8252(17)
_cell_length_b                   9.227(2)
_cell_length_c                   17.196(4)
_cell_angle_alpha                77.288(4)
_cell_angle_beta                 80.060(4)
_cell_angle_gamma                69.450(4)
_cell_volume                     1127.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.25

_exptl_crystal_description       slice
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             512
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8187
_exptl_absorpt_correction_T_max  0.9196
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5880
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.39
_diffrn_reflns_theta_max         25.09
_reflns_number_total             3927
_reflns_number_gt                3882
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0537P)²+5.2872P] 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         3927
_refine_ls_number_parameters     248
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0686
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1596
_refine_ls_goodness_of_fit_ref   1.286
_refine_ls_restrained_S_all      1.293
_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 0.61072(7) 0.65431(6) 0.10151(3) 0.0262(2) Uani 1 1 d . . .
Cl1 Cl 0.9153(3) 0.6714(2) 0.06624(12) 0.0412(5) Uani 1 1 d . . .
Cl2 Cl 0.5872(2) 0.6936(2) -0.04076(11) 0.0381(4) Uani 1 1 d . . .
O1 O 0.9651(12) -0.1237(9) 0.3824(4) 0.087(2) Uani 1 1 d . . .
O2 O 1.2390(12) -0.0992(10) 0.3409(5) 0.095(3) Uani 1 1 d . . .
N1 N 0.7428(8) 0.4127(6) 0.0803(3) 0.0325(13) Uani 1 1 d . . .
H1A H 0.6578 0.3836 0.0643 0.039 Uiso 1 1 calc R . .
H1B H 0.8296 0.4143 0.0386 0.039 Uiso 1 1 calc R . .
C1 C 0.2048(11) 0.9234(10) 0.0522(5) 0.052(2) Uani 1 1 d . . .
H1C H 0.0872 0.9766 0.0780 0.078 Uiso 1 1 calc R . .
H1D H 0.1906 0.8565 0.0200 0.078 Uiso 1 1 calc R . .
H1E H 0.2557 0.9995 0.0188 0.078 Uiso 1 1 calc R . .
C2 C 0.3313(10) 0.8258(8) 0.1147(5) 0.0380(17) Uani 1 1 d . . .
C3 C 0.3294(10) 0.6736(9) 0.1510(5) 0.0395(17) Uani 1 1 d . . .
H3 H 0.2616 0.6237 0.1287 0.047 Uiso 1 1 calc R . .
C4 C 0.4550(10) 0.5814(9) 0.2072(4) 0.0382(17) Uani 1 1 d . . .
H4 H 0.4697 0.4694 0.2235 0.046 Uiso 1 1 calc R . .
C5 C 0.5740(12) 0.6389(10) 0.2310(5) 0.046(2) Uani 1 1 d . . .
C6 C 0.5813(11) 0.7896(9) 0.1935(5) 0.0410(18) Uani 1 1 d . . .
H6 H 0.6827 0.8231 0.2003 0.049 Uiso 1 1 calc R . .
C7 C 0.4553(11) 0.8819(9) 0.1362(5) 0.0422(18) Uani 1 1 d . . .
H7 H 0.4765 0.9760 0.1028 0.051 Uiso 1 1 calc R . .
C8 C 0.7044(12) 0.5379(11) 0.2951(5) 0.053(2) Uani 1 1 d . . .
H8 H 0.7368 0.4281 0.2889 0.063 Uiso 1 1 calc R . .
C9 C 0.5993(18) 0.5531(16) 0.3784(6) 0.093(4) Uani 1 1 d . . .
H9A H 0.6664 0.4713 0.4177 0.140 Uiso 1 1 calc R . .
H9B H 0.4805 0.5439 0.3791 0.140 Uiso 1 1 calc R . .
H9C H 0.5850 0.6536 0.3906 0.140 Uiso 1 1 calc R . .
C10 C 0.8802(17) 0.5719(16) 0.2883(7) 0.088(4) Uani 1 1 d . . .
H10A H 0.8541 0.6771 0.2972 0.133 Uiso 1 1 calc R . .
H10B H 0.9433 0.5616 0.2358 0.133 Uiso 1 1 calc R . .
H10C H 0.9559 0.4989 0.3277 0.133 Uiso 1 1 calc R . .
C11 C 0.8275(10) 0.2901(8) 0.1435(4) 0.0347(16) Uani 1 1 d . . .
C12 C 0.7286(11) 0.1951(8) 0.1903(5) 0.0398(18) Uani 1 1 d . . .
H12 H 0.6110 0.2084 0.1796 0.048 Uiso 1 1 calc R . .
C13 C 0.8078(14) 0.0819(10) 0.2523(5) 0.053(2) Uani 1 1 d . . .
H13 H 0.7431 0.0186 0.2837 0.063 Uiso 1 1 calc R . .
C14 C 0.9837(13) 0.0613(9) 0.2682(5) 0.049(2) Uani 1 1 d . . .
C15 C 1.0812(11) 0.1550(10) 0.2201(5) 0.047(2) Uani 1 1 d . . .
H15 H 1.2005 0.1392 0.2296 0.056 Uiso 1 1 calc R . .
C16 C 1.0030(10) 0.2706(9) 0.1587(5) 0.0415(18) Uani 1 1 d . . .
H16 H 1.0673 0.3349 0.1279 0.050 Uiso 1 1 calc R . .
C17 C 1.0805(17) -0.0617(11) 0.3327(6) 0.065(3) Uani 1 1 d . . .
C18 C 1.046(3) -0.245(2) 0.4475(9) 0.155(7) Uani 1 1 d U . .
H18A H 1.1144 -0.3425 0.4279 0.186 Uiso 1 1 calc R . .
H18B H 1.1296 -0.2138 0.4706 0.186 Uiso 1 1 calc R . .
C19 C 0.908(3) -0.265(3) 0.5032(12) 0.192(7) Uani 1 1 d DU . .
H19A H 0.8652 -0.3341 0.4822 0.230 Uiso 1 1 calc R . .
H19B H 0.9727 -0.3311 0.5485 0.230 Uiso 1 1 calc R . .
C20 C 0.748(3) -0.170(3) 0.5399(13) 0.208(8) Uani 1 1 d DU . .
H20A H 0.6715 -0.1197 0.4963 0.250 Uiso 1 1 calc R . .
H20B H 0.7847 -0.0886 0.5519 0.250 Uiso 1 1 calc R . .
C21 C 0.623(3) -0.195(3) 0.6047(13) 0.220(10) Uani 1 1 d U . .
H21A H 0.5234 -0.2121 0.5865 0.330 Uiso 1 1 calc R . .
H21B H 0.5759 -0.1041 0.6304 0.330 Uiso 1 1 calc R . .
H21C H 0.6825 -0.2851 0.6422 0.330 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 C4 2.124(7) . ?
Ru1 C6 2.157(7) . ?
Ru1 C5 2.175(8) . ?
Ru1 C7 2.180(7) . ?
Ru1 C3 2.179(7) . ?
Ru1 N1 2.187(6) . ?
Ru1 C2 2.212(7) . ?
Ru1 Cl1 2.4076(19) . ?
Ru1 Cl2 2.4225(19) . ?
O1 C17 1.325(13) . ?
O1 C18 1.450(12) . ?
O2 C17 1.190(13) . ?
N1 C11 1.443(9) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.504(11) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 C7 1.381(11) . ?
C2 C3 1.410(10) . ?
C3 C4 1.414(11) . ?
C3 H3 0.9800 . ?
C4 C5 1.376(12) . ?
C4 H4 0.9800 . ?
C5 C6 1.414(12) . ?
C5 C8 1.547(11) . ?
C6 C7 1.429(11) . ?
C6 H6 0.9800 . ?
C7 H7 0.9800 . ?
C8 C10 1.495(15) . ?
C8 C9 1.533(13) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.385(11) . ?
C11 C12 1.402(10) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.389(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.394(12) . ?
C14 C17 1.491(12) . ?
C15 C16 1.377(11) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.35(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.394(10) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.38(2) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C4 Ru1 C6 68.3(3) . . ?
C4 Ru1 C5 37.3(3) . . ?
C6 Ru1 C5 38.1(3) . . ?
C4 Ru1 C7 80.2(3) . . ?
C6 Ru1 C7 38.5(3) . . ?
C5 Ru1 C7 68.4(3) . . ?
C4 Ru1 C3 38.4(3) . . ?
C6 Ru1 C3 80.7(3) . . ?
C5 Ru1 C3 68.1(3) . . ?
C7 Ru1 C3 66.8(3) . . ?
C4 Ru1 N1 91.9(3) . . ?
C6 Ru1 N1 138.7(3) . . ?
C5 Ru1 N1 105.7(3) . . ?
C7 Ru1 N1 172.0(3) . . ?
C3 Ru1 N1 106.3(3) . . ?
C4 Ru1 C2 68.5(3) . . ?
C6 Ru1 C2 68.3(3) . . ?
C5 Ru1 C2 80.7(3) . . ?
C7 Ru1 C2 36.6(3) . . ?
C3 Ru1 C2 37.5(3) . . ?
N1 Ru1 C2 138.9(3) . . ?
C4 Ru1 Cl1 136.6(2) . . ?
C6 Ru1 Cl1 86.9(2) . . ?
C5 Ru1 Cl1 102.7(2) . . ?
C7 Ru1 Cl1 102.4(2) . . ?
C3 Ru1 Cl1 167.5(2) . . ?
N1 Ru1 Cl1 83.98(17) . . ?
C2 Ru1 Cl1 135.2(2) . . ?
C4 Ru1 Cl2 134.6(2) . . ?
C6 Ru1 Cl2 139.6(2) . . ?
C5 Ru1 Cl2 168.8(2) . . ?
C7 Ru1 Cl2 104.9(2) . . ?
C3 Ru1 Cl2 101.2(2) . . ?
N1 Ru1 Cl2 80.03(16) . . ?
C2 Ru1 Cl2 88.7(2) . . ?
Cl1 Ru1 Cl2 87.30(7) . . ?
C17 O1 C18 115.3(11) . . ?
C11 N1 Ru1 120.3(4) . . ?
C11 N1 H1A 107.3 . . ?
Ru1 N1 H1A 107.3 . . ?
C11 N1 H1B 107.3 . . ?
Ru1 N1 H1B 107.3 . . ?
H1A N1 H1B 106.9 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C7 C2 C3 118.6(7) . . ?
C7 C2 C1 120.6(7) . . ?
C3 C2 C1 120.8(7) . . ?
C7 C2 Ru1 70.4(4) . . ?
C3 C2 Ru1 70.0(4) . . ?
C1 C2 Ru1 130.1(6) . . ?
C2 C3 C4 119.8(7) . . ?
C2 C3 Ru1 72.6(4) . . ?
C4 C3 Ru1 68.7(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
Ru1 C3 H3 119.4 . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 Ru1 73.3(5) . . ?
C3 C4 Ru1 72.9(4) . . ?
C5 C4 H4 118.8 . . ?
C3 C4 H4 118.8 . . ?
Ru1 C4 H4 118.8 . . ?
C4 C5 C6 118.9(7) . . ?
C4 C5 C8 120.7(8) . . ?
C6 C5 C8 120.3(8) . . ?
C4 C5 Ru1 69.3(4) . . ?
C6 C5 Ru1 70.3(4) . . ?
C8 C5 Ru1 130.5(6) . . ?
C5 C6 C7 118.9(7) . . ?
C5 C6 Ru1 71.6(4) . . ?
C7 C6 Ru1 71.7(4) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
Ru1 C6 H6 120.2 . . ?
C2 C7 C6 121.8(7) . . ?
C2 C7 Ru1 72.9(4) . . ?
C6 C7 Ru1 69.9(4) . . ?
C2 C7 H7 118.4 . . ?
C6 C7 H7 118.4 . . ?
Ru1 C7 H7 118.4 . . ?
C10 C8 C9 111.1(9) . . ?
C10 C8 C5 115.2(8) . . ?
C9 C8 C5 108.8(8) . . ?
C10 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C5 C8 H8 107.1 . . ?
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 . . ?
C16 C11 C12 120.9(7) . . ?
C16 C11 N1 119.7(7) . . ?
C12 C11 N1 119.4(7) . . ?
C13 C12 C11 119.1(8) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 120.6(8) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C15 119.5(7) . . ?
C13 C14 C17 123.6(9) . . ?
C15 C14 C17 116.8(9) . . ?
C16 C15 C14 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C11 119.2(8) . . ?
C15 C16 H16 120.4 . . ?
C11 C16 H16 120.4 . . ?
O2 C17 O1 123.1(9) . . ?
O2 C17 C14 125.9(11) . . ?
O1 C17 C14 111.0(10) . . ?
C19 C18 O1 107.7(14) . . ?
C19 C18 H18A 110.2 . . ?
O1 C18 H18A 110.2 . . ?
C19 C18 H18B 110.2 . . ?
O1 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
C20 C19 C18 137(2) . . ?
C20 C19 H19A 102.8 . . ?
C18 C19 H19A 102.8 . . ?
C20 C19 H19B 102.8 . . ?
C18 C19 H19B 102.8 . . ?
H19A C19 H19B 105.0 . . ?
C19 C20 C21 135(2) . . ?
C19 C20 H20A 103.4 . . ?
C21 C20 H20A 103.4 . . ?
C19 C20 H20B 103.4 . . ?
C21 C20 H20B 103.4 . . ?
H20A C20 H20B 105.2 . . ?
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 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl1 0.90 2.48 3.344(6) 161.9 2_765
N1 H1A Cl2 0.90 2.39 3.281(6) 172.0 2_665

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.030
_refine_diff_density_min         -1.302
_refine_diff_density_rms         0.142
_database_code_depnum_ccdc_archive 'CCDC 996326'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H17 Cl2 N O2 Ru'
_chemical_formula_sum            'C15 H17 Cl2 N O2 Ru'
_chemical_formula_weight         415.27

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   13.3810(14)
_cell_length_b                   8.9330(9)
_cell_length_c                   13.2711(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.693(2)
_cell_angle_gamma                90.00
_cell_volume                     1578.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1111
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      21.26

_exptl_crystal_description       slice
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7490
_exptl_absorpt_correction_T_max  0.9008
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7950
_diffrn_reflns_av_R_equivalents  0.0631
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.04
_reflns_number_total             2779
_reflns_number_gt                2709
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0001P)²+52.5221P] 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         2779
_refine_ls_number_parameters     191
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.1411
_refine_ls_wR_factor_ref         0.2562
_refine_ls_wR_factor_gt          0.2543
_refine_ls_goodness_of_fit_ref   1.441
_refine_ls_restrained_S_all      1.429
_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 0.12245(9) 1.07738(14) 0.19230(10) 0.0222(4) Uani 1 1 d . . .
Cl1 Cl 0.0717(3) 1.0475(5) 0.3603(3) 0.0373(11) Uani 1 1 d . . .
Cl2 Cl -0.0528(3) 1.0781(5) 0.1302(3) 0.0410(11) Uani 1 1 d . . .
O1 O 0.4959(10) 0.4303(18) 0.1893(11) 0.059(4) Uani 1 1 d . . .
O2 O 0.4153(9) 0.3663(14) 0.0405(10) 0.042(3) Uani 1 1 d . . .
N1 N 0.0994(10) 0.8382(15) 0.1865(11) 0.033(4) Uani 1 1 d . . .
H1A H 0.0769 0.8105 0.2454 0.040 Uiso 1 1 calc R . .
H1B H 0.0497 0.8197 0.1373 0.040 Uiso 1 1 calc R . .
C1 C 0.4685(16) 0.181(2) -0.0710(17) 0.055(6) Uani 1 1 d . . .
H1C H 0.4067 0.1258 -0.0727 0.083 Uiso 1 1 calc R . .
H1D H 0.5222 0.1137 -0.0828 0.083 Uiso 1 1 calc R . .
H1E H 0.4625 0.2563 -0.1228 0.083 Uiso 1 1 calc R . .
C2 C 0.4903(15) 0.253(2) 0.0299(15) 0.050(5) Uani 1 1 d . . .
H2A H 0.4887 0.1788 0.0831 0.060 Uiso 1 1 calc R . .
H2B H 0.5566 0.2980 0.0353 0.060 Uiso 1 1 calc R . .
C3 C 0.4263(13) 0.446(2) 0.1271(14) 0.037(4) Uani 1 1 d . . .
C4 C 0.3425(12) 0.5503(19) 0.1348(13) 0.032(3) Uani 1 1 d U . .
C5 C 0.2655(12) 0.583(2) 0.0596(13) 0.034(3) Uani 1 1 d U . .
H5 H 0.2669 0.5383 -0.0036 0.041 Uiso 1 1 calc R . .
C6 C 0.1889(12) 0.6756(19) 0.0744(13) 0.031(3) Uani 1 1 d U . .
H6 H 0.1404 0.6958 0.0209 0.037 Uiso 1 1 calc R . .
C7 C 0.1810(11) 0.7427(18) 0.1696(12) 0.028(3) Uani 1 1 d U . .
C8 C 0.2581(12) 0.7119(19) 0.2464(14) 0.034(3) Uani 1 1 d U . .
H8 H 0.2561 0.7550 0.3099 0.041 Uiso 1 1 calc R . .
C9 C 0.3353(13) 0.6204(19) 0.2295(14) 0.036(3) Uani 1 1 d U . .
H9 H 0.3854 0.6030 0.2820 0.043 Uiso 1 1 calc R . .
C10 C 0.1677(18) 1.180(3) 0.057(2) 0.066(4) Uani 1 1 d U . .
H10 H 0.1282 1.1622 -0.0079 0.079 Uiso 1 1 calc R . .
C11 C 0.1389(18) 1.288(3) 0.1189(19) 0.064(4) Uani 1 1 d U . .
H11 H 0.0776 1.3441 0.0967 0.077 Uiso 1 1 calc R . .
C12 C 0.1757(18) 1.303(3) 0.213(2) 0.067(4) Uani 1 1 d U . .
H12 H 0.1426 1.3701 0.2576 0.080 Uiso 1 1 calc R . .
C13 C 0.2498(18) 1.202(3) 0.256(2) 0.070(4) Uani 1 1 d U . .
H13 H 0.2689 1.2015 0.3287 0.084 Uiso 1 1 calc R . .
C14 C 0.2828(17) 1.085(3) 0.193(2) 0.070(4) Uani 1 1 d U . .
H14 H 0.3245 1.0032 0.2227 0.084 Uiso 1 1 calc R . .
C15 C 0.2400(16) 1.076(3) 0.0939(19) 0.067(4) Uani 1 1 d U . .
H15 H 0.2509 0.9862 0.0539 0.080 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 C13 2.14(2) . ?
Ru1 C15 2.14(2) . ?
Ru1 C11 2.14(2) . ?
Ru1 C12 2.14(2) . ?
Ru1 C14 2.15(2) . ?
Ru1 C10 2.15(2) . ?
Ru1 N1 2.159(14) . ?
Ru1 Cl2 2.408(4) . ?
Ru1 Cl1 2.409(5) . ?
O1 C3 1.19(2) . ?
O2 C3 1.35(2) . ?
O2 C2 1.44(2) . ?
N1 C7 1.42(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.49(3) . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C1 H1E 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.47(2) . ?
C4 C5 1.39(2) . ?
C4 C9 1.42(2) . ?
C5 C6 1.35(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.40(2) . ?
C8 C9 1.35(2) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.35(3) . ?
C10 C15 1.40(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.30(3) . ?
C11 H11 0.9800 . ?
C12 C13 1.41(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.43(4) . ?
C13 H13 0.9800 . ?
C14 C15 1.38(3) . ?
C14 H14 0.9800 . ?
C15 H15 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
C13 Ru1 C15 68.7(10) . . ?
C13 Ru1 C11 66.8(10) . . ?
C15 Ru1 C11 67.3(10) . . ?
C13 Ru1 C12 38.5(9) . . ?
C15 Ru1 C12 80.2(10) . . ?
C11 Ru1 C12 35.4(9) . . ?
C13 Ru1 C14 39.1(9) . . ?
C15 Ru1 C14 37.6(9) . . ?
C11 Ru1 C14 80.0(10) . . ?
C12 Ru1 C14 69.5(10) . . ?
C13 Ru1 C10 79.9(10) . . ?
C15 Ru1 C10 37.9(9) . . ?
C11 Ru1 C10 36.5(9) . . ?
C12 Ru1 C10 65.7(10) . . ?
C14 Ru1 C10 68.0(9) . . ?
C13 Ru1 N1 129.5(9) . . ?
C15 Ru1 N1 94.8(8) . . ?
C11 Ru1 N1 151.0(8) . . ?
C12 Ru1 N1 168.0(8) . . ?
C14 Ru1 N1 99.8(8) . . ?
C10 Ru1 N1 116.3(8) . . ?
C13 Ru1 Cl2 147.6(8) . . ?
C15 Ru1 Cl2 122.7(7) . . ?
C11 Ru1 Cl2 89.0(7) . . ?
C12 Ru1 Cl2 109.9(7) . . ?
C14 Ru1 Cl2 160.2(7) . . ?
C10 Ru1 Cl2 93.3(7) . . ?
N1 Ru1 Cl2 82.0(4) . . ?
C13 Ru1 Cl1 88.9(7) . . ?
C15 Ru1 Cl1 148.8(7) . . ?
C11 Ru1 Cl1 124.7(7) . . ?
C12 Ru1 Cl1 96.1(7) . . ?
C14 Ru1 Cl1 112.0(7) . . ?
C10 Ru1 Cl1 161.0(7) . . ?
N1 Ru1 Cl1 82.6(4) . . ?
Cl2 Ru1 Cl1 87.86(16) . . ?
C3 O2 C2 115.8(14) . . ?
C7 N1 Ru1 119.4(10) . . ?
C7 N1 H1A 107.5 . . ?
Ru1 N1 H1A 107.5 . . ?
C7 N1 H1B 107.5 . . ?
Ru1 N1 H1B 107.5 . . ?
H1A N1 H1B 107.0 . . ?
C2 C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C2 C1 H1E 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
O2 C2 C1 108.4(16) . . ?
O2 C2 H2A 110.0 . . ?
C1 C2 H2A 110.0 . . ?
O2 C2 H2B 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 O2 122.8(17) . . ?
O1 C3 C4 125.2(18) . . ?
O2 C3 C4 112.0(15) . . ?
C5 C4 C9 115.7(16) . . ?
C5 C4 C3 126.7(16) . . ?
C9 C4 C3 117.5(16) . . ?
C6 C5 C4 122.9(17) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 C7 121.1(16) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 116.8(15) . . ?
C8 C7 N1 121.7(15) . . ?
C6 C7 N1 121.5(15) . . ?
C9 C8 C7 121.2(17) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C4 122.3(17) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
C11 C10 C15 120(3) . . ?
C11 C10 Ru1 71.3(14) . . ?
C15 C10 Ru1 70.6(13) . . ?
C11 C10 H10 119.5 . . ?
C15 C10 H10 119.5 . . ?
Ru1 C10 H10 119.5 . . ?
C12 C11 C10 123(3) . . ?
C12 C11 Ru1 72.4(15) . . ?
C10 C11 Ru1 72.2(14) . . ?
C12 C11 H11 117.6 . . ?
C10 C11 H11 117.6 . . ?
Ru1 C11 H11 117.6 . . ?
C11 C12 C13 120(3) . . ?
C11 C12 Ru1 72.2(14) . . ?
C13 C12 Ru1 70.5(14) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
Ru1 C12 H12 119.3 . . ?
C12 C13 C14 118(2) . . ?
C12 C13 Ru1 71.0(13) . . ?
C14 C13 Ru1 70.8(13) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
Ru1 C13 H13 120.3 . . ?
C15 C14 C13 118(3) . . ?
C15 C14 Ru1 71.0(13) . . ?
C13 C14 Ru1 70.1(13) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
Ru1 C14 H14 120.4 . . ?
C14 C15 C10 120(3) . . ?
C14 C15 Ru1 71.4(13) . . ?
C10 C15 Ru1 71.5(13) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
Ru1 C15 H15 119.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A Cl2 0.90 2.69 3.465(14) 144.7 2_545
N1 H1B Cl1 0.90 2.93 3.477(15) 121.1 2_545

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.276
_refine_diff_density_min         -2.732
_refine_diff_density_rms         0.204
_database_code_depnum_ccdc_archive 'CCDC 996327'
#######################################################################
#
#                 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.
# 
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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_1207am

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H21 Cl2 N O2 Ru'
_chemical_formula_sum            'C17 H21 Cl2 N O2 Ru'
_chemical_formula_weight         443.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   6.6232(8)
_cell_length_b                   8.5047(10)
_cell_length_c                   16.752(2)
_cell_angle_alpha                101.870(2)
_cell_angle_beta                 96.297(3)
_cell_angle_gamma                98.447(2)
_cell_volume                     903.83(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    970
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      26.86

_exptl_crystal_description       slice
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             448
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8899
_exptl_absorpt_correction_T_max  0.9331
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'

_diffrn_ambient_temperature      298(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 area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4647
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.49
_diffrn_reflns_theta_max         25.10
_reflns_number_total             3143
_reflns_number_gt                3003
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2002)'
_computing_publication_material  SHELXL97

_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)+(0.0435P)²+30.4498P] 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         3143
_refine_ls_number_parameters     209
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1424
_refine_ls_R_factor_gt           0.1364
_refine_ls_wR_factor_ref         0.2899
_refine_ls_wR_factor_gt          0.2832
_refine_ls_goodness_of_fit_ref   1.334
_refine_ls_restrained_S_all      1.334
_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 0.8165(2) -0.32364(16) 0.39464(8) 0.0172(4) Uani 1 1 d . . .
Cl1 Cl 0.7884(8) -0.2355(6) 0.5387(3) 0.0405(12) Uani 1 1 d . . .
Cl2 Cl 1.1831(7) -0.2210(6) 0.4278(3) 0.0434(13) Uani 1 1 d . . .
O1 O 0.341(3) 0.162(2) 0.1021(10) 0.070(5) Uani 1 1 d . . .
O2 O 0.653(3) 0.179(2) 0.0646(11) 0.082(6) Uani 1 1 d . . .
N1 N 0.800(2) -0.0679(17) 0.3986(9) 0.032(4) Uani 1 1 d . . .
H1A H 0.7159 -0.0378 0.4356 0.038 Uiso 1 1 calc R . .
H1B H 0.9264 -0.0102 0.4193 0.038 Uiso 1 1 calc R . .
C1 C 0.531(3) -0.492(2) 0.3741(14) 0.039(5) Uani 1 1 d . . .
H1 H 0.4293 -0.4716 0.4115 0.047 Uiso 1 1 calc R . .
C2 C 0.537(3) -0.417(3) 0.3115(14) 0.047(6) Uani 1 1 d . . .
H2 H 0.4383 -0.3439 0.3036 0.056 Uiso 1 1 calc R . .
C3 C 0.704(3) -0.418(3) 0.2667(12) 0.044(5) Uani 1 1 d . . .
H3 H 0.7191 -0.3446 0.2290 0.053 Uiso 1 1 calc R . .
C4 C 0.862(4) -0.487(2) 0.2870(14) 0.051(6) Uani 1 1 d . . .
H4 H 0.9890 -0.4672 0.2629 0.061 Uiso 1 1 calc R . .
C5 C 0.856(4) -0.571(2) 0.3516(14) 0.049(6) Uani 1 1 d . . .
H5 H 0.9818 -0.6070 0.3729 0.059 Uiso 1 1 calc R . .
C6 C 0.689(4) -0.576(2) 0.3952(13) 0.051(6) Uani 1 1 d . . .
H6 H 0.6971 -0.6126 0.4469 0.062 Uiso 1 1 calc R . .
C7 C 0.733(3) -0.015(2) 0.3266(11) 0.032(4) Uani 1 1 d . . .
C8 C 0.863(3) 0.003(3) 0.2699(12) 0.043(5) Uani 1 1 d . . .
H8 H 0.9957 -0.0194 0.2780 0.052 Uiso 1 1 calc R . .
C9 C 0.794(4) 0.056(2) 0.1993(12) 0.043(5) Uani 1 1 d . . .
H9 H 0.8807 0.0677 0.1600 0.051 Uiso 1 1 calc R . .
C10 C 0.596(3) 0.090(3) 0.1887(13) 0.048(6) Uani 1 1 d . . .
C11 C 0.470(3) 0.068(3) 0.2423(12) 0.041(5) Uani 1 1 d . . .
H11 H 0.3349 0.0844 0.2319 0.049 Uiso 1 1 calc R . .
C12 C 0.533(3) 0.019(2) 0.3135(14) 0.041(5) Uani 1 1 d . . .
H12 H 0.4439 0.0102 0.3522 0.050 Uiso 1 1 calc R . .
C13 C 0.540(5) 0.151(3) 0.1122(14) 0.056(7) Uani 1 1 d . . .
C14 C 0.259(6) 0.224(4) 0.0315(15) 0.090(10) Uani 1 1 d . . .
H14A H 0.3268 0.1837 -0.0151 0.108 Uiso 1 1 calc R . .
H14B H 0.1133 0.1797 0.0168 0.108 Uiso 1 1 calc R . .
C15 C 0.284(5) 0.394(4) 0.0445(18) 0.091(10) Uani 1 1 d . . .
H15A H 0.2365 0.4217 -0.0068 0.109 Uiso 1 1 calc R . .
H15B H 0.4303 0.4386 0.0588 0.109 Uiso 1 1 calc R . .
C16 C 0.173(6) 0.474(4) 0.1105(18) 0.099(11) Uani 1 1 d . . .
H16A H 0.2195 0.4477 0.1623 0.119 Uiso 1 1 calc R . .
H16B H 0.0260 0.4324 0.0962 0.119 Uiso 1 1 calc R . .
C17 C 0.213(6) 0.671(3) 0.121(2) 0.098(11) Uani 1 1 d . . .
H17A H 0.3516 0.7064 0.1121 0.147 Uiso 1 1 calc R . .
H17B H 0.1955 0.7218 0.1761 0.147 Uiso 1 1 calc R . .
H17C H 0.1172 0.6996 0.0820 0.147 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 C4 2.12(2) . ?
Ru1 C2 2.132(18) . ?
Ru1 C3 2.136(18) . ?
Ru1 C1 2.143(19) . ?
Ru1 C5 2.148(19) . ?
Ru1 N1 2.182(14) . ?
Ru1 C6 2.187(19) . ?
Ru1 Cl1 2.412(5) . ?
Ru1 Cl2 2.418(5) . ?
O1 C13 1.33(3) . ?
O1 C14 1.47(3) . ?
O2 C13 1.19(3) . ?
N1 C7 1.42(2) . ?
N1 H1A 0.9000 . ?
N1 H1B 0.9000 . ?
C1 C2 1.34(3) . ?
C1 C6 1.40(3) . ?
C1 H1 0.9800 . ?
C2 C3 1.40(3) . ?
C2 H2 0.9800 . ?
C3 C4 1.32(3) . ?
C3 H3 0.9800 . ?
C4 C5 1.42(3) . ?
C4 H4 0.9800 . ?
C5 C6 1.39(3) . ?
C5 H5 0.9800 . ?
C6 H6 0.9800 . ?
C7 C8 1.36(3) . ?
C7 C12 1.41(3) . ?
C8 C9 1.40(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.31(3) . ?
C10 C13 1.51(3) . ?
C11 C12 1.38(3) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C14 C15 1.40(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.50(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.62(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
C4 Ru1 C2 67.9(9) . . ?
C4 Ru1 C3 36.1(8) . . ?
C2 Ru1 C3 38.4(8) . . ?
C4 Ru1 C1 80.8(8) . . ?
C2 Ru1 C1 36.4(8) . . ?
C3 Ru1 C1 67.4(8) . . ?
C4 Ru1 C5 38.8(8) . . ?
C2 Ru1 C5 79.8(8) . . ?
C3 Ru1 C5 66.9(8) . . ?
C1 Ru1 C5 67.9(8) . . ?
C4 Ru1 N1 122.6(7) . . ?
C2 Ru1 N1 94.9(8) . . ?
C3 Ru1 N1 97.9(7) . . ?
C1 Ru1 N1 117.5(7) . . ?
C5 Ru1 N1 161.4(7) . . ?
C4 Ru1 C6 68.9(8) . . ?
C2 Ru1 C6 66.9(9) . . ?
C3 Ru1 C6 79.4(8) . . ?
C1 Ru1 C6 37.7(8) . . ?
C5 Ru1 C6 37.5(9) . . ?
N1 Ru1 C6 154.3(8) . . ?
C4 Ru1 Cl1 156.1(7) . . ?
C2 Ru1 Cl1 117.3(6) . . ?
C3 Ru1 Cl1 155.6(6) . . ?
C1 Ru1 Cl1 91.4(6) . . ?
C5 Ru1 Cl1 117.4(6) . . ?
N1 Ru1 Cl1 81.0(4) . . ?
C6 Ru1 Cl1 91.1(6) . . ?
C4 Ru1 Cl2 90.9(7) . . ?
C2 Ru1 Cl2 153.6(6) . . ?
C3 Ru1 Cl2 115.6(6) . . ?
C1 Ru1 Cl2 159.1(5) . . ?
C5 Ru1 Cl2 93.7(7) . . ?
N1 Ru1 Cl2 83.1(4) . . ?
C6 Ru1 Cl2 121.4(7) . . ?
Cl1 Ru1 Cl2 88.53(18) . . ?
C13 O1 C14 118(2) . . ?
C7 N1 Ru1 121.3(11) . . ?
C7 N1 H1A 107.0 . . ?
Ru1 N1 H1A 107.0 . . ?
C7 N1 H1B 107.0 . . ?
Ru1 N1 H1B 107.0 . . ?
H1A N1 H1B 106.7 . . ?
C2 C1 C6 121(2) . . ?
C2 C1 Ru1 71.3(11) . . ?
C6 C1 Ru1 72.8(12) . . ?
C2 C1 H1 119.1 . . ?
C6 C1 H1 119.1 . . ?
Ru1 C1 H1 119.1 . . ?
C1 C2 C3 120(2) . . ?
C1 C2 Ru1 72.3(12) . . ?
C3 C2 Ru1 71.0(10) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
Ru1 C2 H2 119.5 . . ?
C4 C3 C2 121(2) . . ?
C4 C3 Ru1 71.2(12) . . ?
C2 C3 Ru1 70.6(11) . . ?
C4 C3 H3 118.4 . . ?
C2 C3 H3 118.4 . . ?
Ru1 C3 H3 118.4 . . ?
C3 C4 C5 119(2) . . ?
C3 C4 Ru1 72.8(12) . . ?
C5 C4 Ru1 71.8(12) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
Ru1 C4 H4 120.1 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 Ru1 72.8(12) . . ?
C4 C5 Ru1 69.4(11) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
Ru1 C5 H5 119.4 . . ?
C5 C6 C1 118(2) . . ?
C5 C6 Ru1 69.7(11) . . ?
C1 C6 Ru1 69.4(11) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
Ru1 C6 H6 120.2 . . ?
C8 C7 C12 119.5(18) . . ?
C8 C7 N1 120.7(17) . . ?
C12 C7 N1 119.9(17) . . ?
C7 C8 C9 119.7(19) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119(2) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C11 C10 C9 121(2) . . ?
C11 C10 C13 124(2) . . ?
C9 C10 C13 115(2) . . ?
C10 C11 C12 122(2) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C7 119.0(19) . . ?
C11 C12 H12 120.5 . . ?
C7 C12 H12 120.5 . . ?
O2 C13 O1 124(2) . . ?
O2 C13 C10 126(2) . . ?
O1 C13 C10 111(2) . . ?
C15 C14 O1 115(2) . . ?
C15 C14 H14A 108.4 . . ?
O1 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
O1 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C14 C15 C16 115(3) . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15B 108.5 . . ?
C16 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 C17 111(3) . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1B Cl1 0.90 2.52 3.375(16) 157.8 2_756
N1 H1A Cl2 0.90 2.77 3.377(15) 125.7 2_756

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         2.067
_refine_diff_density_min         -3.302
_refine_diff_density_rms         0.251
_database_code_depnum_ccdc_archive 'CCDC 996328'
