# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 902057'
#TrackingRef 'idl053.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 Cl2 I N3 O2 Ru, C1 H2 Cl2'
_chemical_formula_sum            'C29 H32 Cl4 I N3 O2 Ru'
_chemical_formula_weight         824.35

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   17.0543(17)
_cell_length_b                   15.1828(16)
_cell_length_c                   23.843(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6173.7(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3526
_cell_measurement_theta_min      5
_cell_measurement_theta_max      30

_exptl_crystal_description       ?
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    1.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_process_details   
;
SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction
;

_exptl_special_details           
;
SADABS-2004/1 - Bruker Nonius area detector scaling and absorption correction
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Kappa ApexII Ultra CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            59144
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         30.51
_reflns_number_total             9378
_reflns_number_gt                8101
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0413P)^2^+19.2634P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9378
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0866
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.18016(15) 0.72398(17) 0.20980(11) 0.0148(5) Uani 1 1 d . . .
C2 C 0.28682(18) 0.6596(3) 0.16282(14) 0.0282(7) Uani 1 1 d . . .
H2A H 0.3166 0.6978 0.1367 0.034 Uiso 1 1 calc R . .
H2B H 0.2953 0.5972 0.1524 0.034 Uiso 1 1 calc R . .
C3 C 0.31038(17) 0.6767(2) 0.22339(13) 0.0244(6) Uani 1 1 d . . .
H3A H 0.3187 0.6209 0.2440 0.029 Uiso 1 1 calc R . .
H3B H 0.3586 0.7129 0.2256 0.029 Uiso 1 1 calc R . .
C4 C 0.24497(15) 0.76806(18) 0.29917(11) 0.0161(5) Uani 1 1 d . . .
C5 C 0.28160(17) 0.85074(19) 0.30213(12) 0.0190(5) Uani 1 1 d . . .
C6 C 0.29076(19) 0.88920(19) 0.35455(13) 0.0227(6) Uani 1 1 d . . .
H6 H 0.3153 0.9452 0.3570 0.027 Uiso 1 1 calc R . .
C7 C 0.26531(17) 0.8488(2) 0.40378(12) 0.0206(5) Uani 1 1 d . . .
C8 C 0.22903(16) 0.7673(2) 0.39926(12) 0.0195(5) Uani 1 1 d . . .
H8 H 0.2099 0.7396 0.4322 0.023 Uiso 1 1 calc R . .
C9 C 0.21983(15) 0.72486(19) 0.34786(12) 0.0174(5) Uani 1 1 d . . .
C10 C 0.3113(2) 0.8975(2) 0.25076(13) 0.0257(6) Uani 1 1 d . . .
H10A H 0.3191 0.9600 0.2593 0.039 Uiso 1 1 calc R . .
H10B H 0.2729 0.8915 0.2204 0.039 Uiso 1 1 calc R . .
H10C H 0.3612 0.8713 0.2391 0.039 Uiso 1 1 calc R . .
C11 C 0.2780(2) 0.8914(2) 0.46018(14) 0.0287(7) Uani 1 1 d . . .
H11A H 0.2336 0.8778 0.4848 0.043 Uiso 1 1 calc R . .
H11B H 0.2821 0.9554 0.4555 0.043 Uiso 1 1 calc R . .
H11C H 0.3264 0.8688 0.4769 0.043 Uiso 1 1 calc R . .
C12 C 0.1862(2) 0.6328(2) 0.34727(14) 0.0268(6) Uani 1 1 d . . .
H12A H 0.2122 0.5971 0.3760 0.040 Uiso 1 1 calc R . .
H12B H 0.1948 0.6062 0.3103 0.040 Uiso 1 1 calc R . .
H12C H 0.1298 0.6354 0.3551 0.040 Uiso 1 1 calc R . .
C14 C 0.13038(17) 0.59267(19) 0.09430(12) 0.0181(5) Uani 1 1 d . . .
C15 C 0.09042(17) 0.5875(2) 0.04338(12) 0.0201(5) Uani 1 1 d . . .
H15 H 0.0708 0.5320 0.0314 0.024 Uiso 1 1 calc R . .
C16 C 0.07835(17) 0.6609(2) 0.00951(12) 0.0201(5) Uani 1 1 d . . .
C17 C 0.10887(18) 0.7418(2) 0.02737(12) 0.0217(5) Uani 1 1 d . . .
H17 H 0.1007 0.7926 0.0048 0.026 Uiso 1 1 calc R . .
C18 C 0.15084(17) 0.75002(19) 0.07717(12) 0.0193(5) Uani 1 1 d . . .
C19 C 0.15870(16) 0.67507(19) 0.11125(11) 0.0174(5) Uani 1 1 d . . .
C20 C 0.14331(19) 0.5099(2) 0.12785(13) 0.0241(6) Uani 1 1 d . . .
H20A H 0.0968 0.4723 0.1252 0.036 Uiso 1 1 calc R . .
H20B H 0.1526 0.5253 0.1672 0.036 Uiso 1 1 calc R . .
H20C H 0.1889 0.4783 0.1130 0.036 Uiso 1 1 calc R . .
C21 C 0.03690(19) 0.6534(2) -0.04601(13) 0.0271(6) Uani 1 1 d . . .
H21A H 0.0749 0.6606 -0.0765 0.041 Uiso 1 1 calc R . .
H21B H -0.0033 0.6993 -0.0488 0.041 Uiso 1 1 calc R . .
H21C H 0.0121 0.5953 -0.0489 0.041 Uiso 1 1 calc R . .
C22 C 0.1890(2) 0.8356(2) 0.09277(13) 0.0262(6) Uani 1 1 d . . .
H22A H 0.1800 0.8788 0.0629 0.039 Uiso 1 1 calc R . .
H22B H 0.2454 0.8265 0.0977 0.039 Uiso 1 1 calc R . .
H22C H 0.1663 0.8573 0.1279 0.039 Uiso 1 1 calc R . .
C23 C 0.02131(15) 0.76652(17) 0.17151(11) 0.0145(5) Uani 1 1 d . . .
H23 H 0.0243 0.8179 0.1488 0.017 Uiso 1 1 calc R . .
C24 C -0.02641(15) 0.69484(18) 0.14870(11) 0.0143(5) Uani 1 1 d . . .
C25 C -0.03329(15) 0.61378(18) 0.17635(11) 0.0153(5) Uani 1 1 d . . .
C26 C -0.07666(16) 0.54344(19) 0.15591(12) 0.0183(5) Uani 1 1 d . . .
H26 H -0.0792 0.4893 0.1758 0.022 Uiso 1 1 calc R . .
C27 C -0.11643(16) 0.55448(19) 0.10539(12) 0.0188(5) Uani 1 1 d . . .
H27 H -0.1468 0.5079 0.0900 0.023 Uiso 1 1 calc R . .
C28 C -0.11092(16) 0.63512(19) 0.07780(11) 0.0169(5) Uani 1 1 d . . .
C29 C -0.06695(15) 0.70528(18) 0.09799(11) 0.0156(5) Uani 1 1 d . . .
H29 H -0.0644 0.7592 0.0779 0.019 Uiso 1 1 calc R . .
C30 C -0.0543(3) 0.9805(3) -0.08333(18) 0.0411(9) Uani 1 1 d . . .
H30A H -0.0929 0.9899 -0.0529 0.049 Uiso 1 1 calc R . .
H30B H -0.0782 1.0011 -0.1189 0.049 Uiso 1 1 calc R . .
N1 N 0.20188(13) 0.68215(17) 0.16259(10) 0.0192(5) Uani 1 1 d . . .
N2 N 0.24151(14) 0.72509(17) 0.24527(10) 0.0179(4) Uani 1 1 d . . .
N3 N -0.15373(15) 0.64592(17) 0.02489(10) 0.0210(5) Uani 1 1 d . . .
O1 O -0.14169(14) 0.71227(15) -0.00320(9) 0.0252(4) Uani 1 1 d . . .
O2 O -0.19978(17) 0.58775(17) 0.01130(11) 0.0383(6) Uani 1 1 d . . .
Cl1 Cl -0.00364(4) 0.81795(5) 0.31330(3) 0.02042(13) Uani 1 1 d . . .
Cl2 Cl 0.11053(4) 0.92130(4) 0.22146(3) 0.01840(12) Uani 1 1 d . . .
Cl3 Cl -0.03282(7) 0.86794(7) -0.08863(6) 0.0494(3) Uani 1 1 d . . .
Cl4 Cl 0.03089(8) 1.04228(8) -0.06934(6) 0.0582(3) Uani 1 1 d . . .
I1 I 0.026633(10) 0.608943(11) 0.252787(7) 0.01566(5) Uani 1 1 d . . .
Ru1 Ru 0.076299(12) 0.771451(14) 0.237723(8) 0.01261(5) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0137(11) 0.0141(11) 0.0167(11) 0.0013(9) 0.0010(9) -0.0006(9)
C2 0.0142(13) 0.0416(19) 0.0287(15) -0.0100(13) 0.0015(11) 0.0062(12)
C3 0.0149(12) 0.0310(16) 0.0273(14) -0.0051(12) -0.0012(11) 0.0073(11)
C4 0.0127(11) 0.0181(12) 0.0173(11) -0.0003(9) -0.0007(9) 0.0017(9)
C5 0.0186(12) 0.0176(12) 0.0209(13) 0.0032(10) -0.0014(10) -0.0006(10)
C6 0.0266(14) 0.0164(13) 0.0252(14) 0.0000(10) -0.0045(11) -0.0006(11)
C7 0.0203(13) 0.0203(13) 0.0213(13) -0.0023(10) -0.0037(10) 0.0062(11)
C8 0.0155(12) 0.0244(14) 0.0186(12) 0.0037(10) 0.0007(9) 0.0025(10)
C9 0.0117(11) 0.0190(13) 0.0215(13) 0.0024(10) -0.0033(9) 0.0004(9)
C10 0.0271(16) 0.0255(15) 0.0246(14) 0.0059(11) 0.0012(11) -0.0070(12)
C11 0.0335(17) 0.0293(17) 0.0233(15) -0.0061(12) -0.0039(12) 0.0052(13)
C12 0.0278(15) 0.0239(15) 0.0288(15) 0.0096(12) -0.0092(12) -0.0081(12)
C14 0.0182(12) 0.0194(12) 0.0167(12) -0.0011(9) 0.0038(9) 0.0044(10)
C15 0.0191(13) 0.0228(14) 0.0184(12) -0.0035(10) 0.0016(10) 0.0006(11)
C16 0.0185(13) 0.0253(14) 0.0164(12) -0.0013(10) 0.0036(10) 0.0042(11)
C17 0.0262(14) 0.0217(13) 0.0171(12) 0.0031(10) 0.0060(11) 0.0046(11)
C18 0.0206(13) 0.0208(13) 0.0167(12) -0.0018(10) 0.0065(10) 0.0003(10)
C19 0.0149(11) 0.0225(13) 0.0147(11) -0.0016(9) 0.0030(9) 0.0019(10)
C20 0.0307(16) 0.0207(14) 0.0208(13) 0.0026(10) 0.0008(11) 0.0047(12)
C21 0.0265(15) 0.0372(18) 0.0177(13) -0.0012(12) -0.0017(11) 0.0022(13)
C22 0.0342(17) 0.0219(14) 0.0226(14) -0.0029(11) 0.0103(12) -0.0059(12)
C23 0.0141(11) 0.0146(11) 0.0150(11) 0.0006(9) 0.0001(9) 0.0016(9)
C24 0.0128(11) 0.0159(12) 0.0142(11) -0.0006(9) -0.0002(8) 0.0022(9)
C25 0.0120(11) 0.0199(12) 0.0140(11) 0.0019(9) -0.0011(8) 0.0021(9)
C26 0.0181(12) 0.0165(12) 0.0204(12) 0.0026(10) -0.0007(10) -0.0009(10)
C27 0.0166(12) 0.0189(13) 0.0209(12) -0.0008(10) -0.0023(10) -0.0020(10)
C28 0.0148(11) 0.0203(13) 0.0156(11) -0.0004(9) -0.0034(9) 0.0016(10)
C29 0.0144(11) 0.0160(12) 0.0164(11) 0.0003(9) -0.0007(9) 0.0017(9)
C30 0.042(2) 0.042(2) 0.039(2) 0.0053(17) -0.0059(17) -0.0036(17)
N1 0.0124(10) 0.0256(12) 0.0195(11) -0.0037(9) 0.0010(8) 0.0044(9)
N2 0.0138(10) 0.0218(12) 0.0180(10) -0.0036(8) -0.0010(8) 0.0028(9)
N3 0.0225(12) 0.0224(12) 0.0182(11) -0.0016(9) -0.0051(9) 0.0023(10)
O1 0.0291(11) 0.0270(11) 0.0194(10) 0.0045(8) -0.0045(8) 0.0004(9)
O2 0.0468(15) 0.0303(13) 0.0379(14) 0.0047(10) -0.0262(12) -0.0116(12)
Cl1 0.0189(3) 0.0263(3) 0.0160(3) -0.0049(2) 0.0029(2) 0.0007(3)
Cl2 0.0226(3) 0.0150(3) 0.0177(3) -0.0014(2) 0.0006(2) 0.0009(2)
Cl3 0.0474(6) 0.0388(5) 0.0621(7) 0.0009(5) -0.0121(5) -0.0023(4)
Cl4 0.0656(8) 0.0460(6) 0.0630(7) 0.0131(5) -0.0182(6) -0.0180(5)
I1 0.01423(9) 0.01667(9) 0.01606(8) 0.00377(6) -0.00260(6) -0.00069(6)
Ru1 0.01156(9) 0.01430(10) 0.01198(9) -0.00018(7) -0.00002(7) 0.00139(7)

_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
C1 N1 1.344(3) . ?
C1 N2 1.345(3) . ?
C1 Ru1 2.025(3) . ?
C2 N1 1.489(4) . ?
C2 C3 1.521(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N2 1.481(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.401(4) . ?
C4 C5 1.404(4) . ?
C4 N2 1.442(3) . ?
C5 C6 1.389(4) . ?
C5 C10 1.503(4) . ?
C6 C7 1.394(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(4) . ?
C7 C11 1.508(4) . ?
C8 C9 1.394(4) . ?
C8 H8 0.9500 . ?
C9 C12 1.511(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.395(4) . ?
C14 C19 1.401(4) . ?
C14 C20 1.506(4) . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(4) . ?
C16 C21 1.505(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(4) . ?
C18 C22 1.499(4) . ?
C19 N1 1.432(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.464(4) . ?
C23 Ru1 1.838(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C24 C29 1.402(4) . ?
C25 C26 1.388(4) . ?
C25 I1 2.091(3) . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.393(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(4) . ?
C28 N3 1.467(3) . ?
C29 H29 0.9500 . ?
C30 Cl3 1.752(5) . ?
C30 Cl4 1.762(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
N3 O2 1.226(3) . ?
N3 O1 1.227(3) . ?
Cl1 Ru1 2.3673(7) . ?
Cl2 Ru1 2.3806(7) . ?
I1 Ru1 2.6333(4) . ?

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
N1 C1 N2 108.5(2) . . ?
N1 C1 Ru1 133.2(2) . . ?
N2 C1 Ru1 117.97(19) . . ?
N1 C2 C3 102.8(2) . . ?
N1 C2 H2A 111.2 . . ?
C3 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.1(2) . . ?
N2 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
N2 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 120.9(3) . . ?
C9 C4 N2 120.9(2) . . ?
C5 C4 N2 117.9(2) . . ?
C6 C5 C4 118.1(3) . . ?
C6 C5 C10 119.8(3) . . ?
C4 C5 C10 122.1(3) . . ?
C5 C6 C7 122.6(3) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C11 121.0(3) . . ?
C6 C7 C11 121.2(3) . . ?
C7 C8 C9 122.1(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 118.5(3) . . ?
C8 C9 C12 118.6(3) . . ?
C4 C9 C12 122.8(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C20 119.1(3) . . ?
C19 C14 C20 122.8(3) . . ?
C16 C15 C14 122.1(3) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.1(3) . . ?
C15 C16 C21 121.2(3) . . ?
C17 C16 C21 120.6(3) . . ?
C18 C17 C16 122.0(3) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C17 C18 C19 118.0(3) . . ?
C17 C18 C22 120.8(3) . . ?
C19 C18 C22 121.1(3) . . ?
C14 C19 C18 121.6(3) . . ?
C14 C19 N1 119.4(3) . . ?
C18 C19 N1 118.8(3) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 Ru1 129.3(2) . . ?
C24 C23 H23 115.4 . . ?
Ru1 C23 H23 115.4 . . ?
C25 C24 C29 117.6(2) . . ?
C25 C24 C23 121.6(2) . . ?
C29 C24 C23 120.7(2) . . ?
C26 C25 C24 123.7(2) . . ?
C26 C25 I1 122.7(2) . . ?
C24 C25 I1 113.59(19) . . ?
C25 C26 C27 118.1(3) . . ?
C25 C26 H26 121.0 . . ?
C27 C26 H26 121.0 . . ?
C26 C27 C28 118.8(3) . . ?
C26 C27 H27 120.6 . . ?
C28 C27 H27 120.6 . . ?
C29 C28 C27 123.1(2) . . ?
C29 C28 N3 118.8(2) . . ?
C27 C28 N3 118.1(2) . . ?
C28 C29 C24 118.6(2) . . ?
C28 C29 H29 120.7 . . ?
C24 C29 H29 120.7 . . ?
Cl3 C30 Cl4 111.1(2) . . ?
Cl3 C30 H30A 109.4 . . ?
Cl4 C30 H30A 109.4 . . ?
Cl3 C30 H30B 109.4 . . ?
Cl4 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C1 N1 C19 127.5(2) . . ?
C1 N1 C2 111.9(2) . . ?
C19 N1 C2 119.1(2) . . ?
C1 N2 C4 126.7(2) . . ?
C1 N2 C3 112.9(2) . . ?
C4 N2 C3 120.4(2) . . ?
O2 N3 O1 123.7(3) . . ?
O2 N3 C28 117.8(3) . . ?
O1 N3 C28 118.6(2) . . ?
C25 I1 Ru1 90.31(8) . . ?
C23 Ru1 C1 98.59(11) . . ?
C23 Ru1 Cl1 111.85(8) . . ?
C1 Ru1 Cl1 149.34(8) . . ?
C23 Ru1 Cl2 91.39(8) . . ?
C1 Ru1 Cl2 94.14(7) . . ?
Cl1 Ru1 Cl2 88.86(3) . . ?
C23 Ru1 I1 85.11(8) . . ?
C1 Ru1 I1 89.58(7) . . ?
Cl1 Ru1 I1 89.45(2) . . ?
Cl2 Ru1 I1 175.242(19) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 -12.4(3) . . . . ?
C9 C4 C5 C6 -1.3(4) . . . . ?
N2 C4 C5 C6 -174.9(3) . . . . ?
C9 C4 C5 C10 178.2(3) . . . . ?
N2 C4 C5 C10 4.6(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C10 C5 C6 C7 -179.3(3) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C11 178.5(3) . . . . ?
C6 C7 C8 C9 1.9(4) . . . . ?
C11 C7 C8 C9 -177.1(3) . . . . ?
C7 C8 C9 C4 -2.9(4) . . . . ?
C7 C8 C9 C12 174.6(3) . . . . ?
C5 C4 C9 C8 2.6(4) . . . . ?
N2 C4 C9 C8 176.0(2) . . . . ?
C5 C4 C9 C12 -174.9(3) . . . . ?
N2 C4 C9 C12 -1.4(4) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
C20 C14 C15 C16 -178.2(3) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C14 C15 C16 C21 178.4(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C21 C16 C17 C18 -176.8(3) . . . . ?
C16 C17 C18 C19 -3.2(4) . . . . ?
C16 C17 C18 C22 174.5(3) . . . . ?
C15 C14 C19 C18 -3.0(4) . . . . ?
C20 C14 C19 C18 175.2(3) . . . . ?
C15 C14 C19 N1 -178.3(2) . . . . ?
C20 C14 C19 N1 0.0(4) . . . . ?
C17 C18 C19 C14 4.5(4) . . . . ?
C22 C18 C19 C14 -173.2(3) . . . . ?
C17 C18 C19 N1 179.8(2) . . . . ?
C22 C18 C19 N1 2.1(4) . . . . ?
Ru1 C23 C24 C25 -2.9(4) . . . . ?
Ru1 C23 C24 C29 177.2(2) . . . . ?
C29 C24 C25 C26 1.1(4) . . . . ?
C23 C24 C25 C26 -178.8(3) . . . . ?
C29 C24 C25 I1 -177.81(19) . . . . ?
C23 C24 C25 I1 2.2(3) . . . . ?
C24 C25 C26 C27 -0.9(4) . . . . ?
I1 C25 C26 C27 178.0(2) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C27 C28 C29 0.6(4) . . . . ?
C26 C27 C28 N3 -179.5(3) . . . . ?
C27 C28 C29 C24 -0.3(4) . . . . ?
N3 C28 C29 C24 179.7(2) . . . . ?
C25 C24 C29 C28 -0.5(4) . . . . ?
C23 C24 C29 C28 179.5(2) . . . . ?
N2 C1 N1 C19 -171.8(3) . . . . ?
Ru1 C1 N1 C19 14.8(5) . . . . ?
N2 C1 N1 C2 -5.7(3) . . . . ?
Ru1 C1 N1 C2 -179.2(2) . . . . ?
C14 C19 N1 C1 -113.0(3) . . . . ?
C18 C19 N1 C1 71.7(4) . . . . ?
C14 C19 N1 C2 81.9(4) . . . . ?
C18 C19 N1 C2 -93.5(3) . . . . ?
C3 C2 N1 C1 11.9(4) . . . . ?
C3 C2 N1 C19 179.2(3) . . . . ?
N1 C1 N2 C4 175.9(3) . . . . ?
Ru1 C1 N2 C4 -9.5(4) . . . . ?
N1 C1 N2 C3 -3.4(3) . . . . ?
Ru1 C1 N2 C3 171.2(2) . . . . ?
C9 C4 N2 C1 87.5(4) . . . . ?
C5 C4 N2 C1 -98.9(3) . . . . ?
C9 C4 N2 C3 -93.3(3) . . . . ?
C5 C4 N2 C3 80.4(3) . . . . ?
C2 C3 N2 C1 10.4(3) . . . . ?
C2 C3 N2 C4 -168.9(3) . . . . ?
C29 C28 N3 O2 -171.1(3) . . . . ?
C27 C28 N3 O2 9.0(4) . . . . ?
C29 C28 N3 O1 8.9(4) . . . . ?
C27 C28 N3 O1 -171.1(3) . . . . ?
C26 C25 I1 Ru1 -179.9(2) . . . . ?
C24 C25 I1 Ru1 -1.00(19) . . . . ?
C24 C23 Ru1 C1 90.4(2) . . . . ?
C24 C23 Ru1 Cl1 -85.9(2) . . . . ?
C24 C23 Ru1 Cl2 -175.2(2) . . . . ?
C24 C23 Ru1 I1 1.5(2) . . . . ?
N1 C1 Ru1 C23 -13.8(3) . . . . ?
N2 C1 Ru1 C23 173.3(2) . . . . ?
N1 C1 Ru1 Cl1 159.43(19) . . . . ?
N2 C1 Ru1 Cl1 -13.5(3) . . . . ?
N1 C1 Ru1 Cl2 -105.8(3) . . . . ?
N2 C1 Ru1 Cl2 81.2(2) . . . . ?
N1 C1 Ru1 I1 71.2(3) . . . . ?
N2 C1 Ru1 I1 -101.7(2) . . . . ?
C25 I1 Ru1 C23 -0.17(11) . . . . ?
C25 I1 Ru1 C1 -98.83(10) . . . . ?
C25 I1 Ru1 Cl1 111.82(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.396
_refine_diff_density_min         -1.881
_refine_diff_density_rms         0.131