# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpgp3c
_audit_block_doi                 10.5517/cc10qljv
_database_code_depnum_ccdc_archive 'CCDC 945237'
_audit_update_record             
;
2013-06-17 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_date             2012-02-07T12:39:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C22 H24 Cl2 N2 O2 Ru'
_chemical_formula_moiety         'C22 H24 Cl2 N2 O2 Ru'
_chemical_formula_weight         520.4

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   7.5449(3)
_cell_length_b                   12.0143(4)
_cell_length_c                   12.9409(5)
_cell_angle_alpha                112.841(4)
_cell_angle_beta                 95.967(3)
_cell_angle_gamma                103.150(3)
_cell_volume                     1028.27(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15468
_cell_measurement_theta_min      2.8322
_cell_measurement_theta_max      34.2436

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 -1 0.0354
0 -1 1 0.0046
0 0 -1 0.0794
0 0 1 0.0814
1 0 0 0.0846
-1 0 0 0.0909
-2 4 0 0.1263

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
     CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  0.961

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0450581
_diffrn_orient_matrix_ub_12      0.0395298
_diffrn_orient_matrix_ub_13      -0.0241835
_diffrn_orient_matrix_ub_21      0.0878092
_diffrn_orient_matrix_ub_22      0.0047941
_diffrn_orient_matrix_ub_23      0.0297705
_diffrn_orient_matrix_ub_31      0.0050044
_diffrn_orient_matrix_ub_32      -0.0538648
_diffrn_orient_matrix_ub_33      -0.0473044
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_number            27880
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         34.32
_diffrn_reflns_theta_full        33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.961
_reflns_number_total             8240
_reflns_number_gt                7376
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0320P)²+0.5183P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8240
_refine_ls_number_parameters     266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0721
_refine_ls_wR_factor_gt          0.069
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.068
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.103

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.590348(15) 0.874661(11) 0.775692(10) 0.01093(3) Uani 1 1 d . . .
Cl1 Cl 0.31218(5) 0.92971(4) 0.73326(3) 0.01752(7) Uani 1 1 d . . .
N11 N 0.35850(18) 0.57476(12) 0.43893(11) 0.0125(2) Uani 1 1 d . . .
C111 C 0.4138(2) 0.60214(14) 0.34796(13) 0.0130(3) Uani 1 1 d . . .
C112 C 0.5277(2) 0.72106(16) 0.36871(14) 0.0185(3) Uani 1 1 d . . .
H112 H 0.5709 0.7852 0.445 0.022 Uiso 1 1 calc R . .
C113 C 0.5775(2) 0.74523(17) 0.27739(15) 0.0201(3) Uani 1 1 d . . .
H113 H 0.6569 0.8258 0.2919 0.024 Uiso 1 1 calc R . .
C114 C 0.5128(3) 0.65321(17) 0.16527(15) 0.0209(3) Uani 1 1 d . . .
H114 H 0.5463 0.6707 0.1032 0.025 Uiso 1 1 calc R . .
C115 C 0.3986(3) 0.53535(17) 0.14509(15) 0.0225(3) Uani 1 1 d . . .
H115 H 0.3531 0.4721 0.0685 0.027 Uiso 1 1 calc R . .
C116 C 0.3498(2) 0.50860(16) 0.23545(13) 0.0184(3) Uani 1 1 d . . .
H116 H 0.2734 0.4271 0.2208 0.022 Uiso 1 1 calc R . .
N12 N 0.22762(18) 0.45847(12) 0.41146(11) 0.0134(2) Uani 1 1 d . . .
C13 C 0.1950(2) 0.45958(14) 0.50972(13) 0.0121(2) Uani 1 1 d . . .
C131 C 0.0639(2) 0.34411(14) 0.50742(13) 0.0150(3) Uani 1 1 d . . .
H13A H 0.0043 0.2849 0.4277 0.023 Uiso 1 1 calc R . .
H13B H -0.0316 0.3681 0.55 0.023 Uiso 1 1 calc R . .
H13C H 0.1333 0.3037 0.543 0.023 Uiso 1 1 calc R . .
C14 C 0.3011(2) 0.57693(14) 0.60514(12) 0.0113(2) Uani 1 1 d . . .
O15 O 0.52656(15) 0.75725(10) 0.60014(9) 0.0142(2) Uani 1 1 d . . .
O16 O 0.40784(15) 0.72881(10) 0.79856(9) 0.0140(2) Uani 1 1 d . . .
C15 C 0.4075(2) 0.64886(14) 0.55543(12) 0.0113(2) Uani 1 1 d . . .
C16 C 0.3080(2) 0.62235(14) 0.72440(12) 0.0120(2) Uani 1 1 d . . .
C17 C 0.1833(2) 0.53670(15) 0.76502(13) 0.0159(3) Uani 1 1 d . . .
H17A H 0.219 0.4576 0.744 0.019 Uiso 1 1 calc R . .
H17B H 0.0529 0.5143 0.7243 0.019 Uiso 1 1 calc R . .
Cl17 Cl 0.19522(7) 0.60534(4) 0.91500(3) 0.02659(10) Uani 1 1 d . . .
C1 C 0.7992(2) 1.04077(15) 0.78797(14) 0.0155(3) Uani 1 1 d . . .
C2 C 0.7220(2) 1.07040(15) 0.88835(14) 0.0164(3) Uani 1 1 d . . .
H2 H 0.6691 1.1386 0.9105 0.02 Uiso 1 1 calc R . .
C3 C 0.7217(2) 1.00168(15) 0.95555(13) 0.0163(3) Uani 1 1 d . . .
H3 H 0.6732 1.0257 1.0232 0.02 Uiso 1 1 calc R . .
C4 C 0.7943(2) 0.89642(15) 0.92191(13) 0.0156(3) Uani 1 1 d . . .
C5 C 0.8712(2) 0.86436(16) 0.82223(14) 0.0166(3) Uani 1 1 d . . .
H5 H 0.9216 0.795 0.7991 0.02 Uiso 1 1 calc R . .
C6 C 0.8723(2) 0.93666(15) 0.75702(14) 0.0156(3) Uani 1 1 d . . .
H6 H 0.924 0.9141 0.6905 0.019 Uiso 1 1 calc R . .
C7 C 0.7902(3) 1.11665(17) 0.71852(17) 0.0240(4) Uani 1 1 d . . .
H7 H 0.661 1.1244 0.7084 0.029 Uiso 1 1 calc R . .
C8 C 0.9241(3) 1.24984(17) 0.78393(18) 0.0262(4) Uani 1 1 d . . .
H8A H 0.9003 1.2881 0.8611 0.039 Uiso 1 1 calc R . .
H8B H 0.9052 1.3012 0.7429 0.039 Uiso 1 1 calc R . .
H8C H 1.0528 1.2457 0.7896 0.039 Uiso 1 1 calc R . .
C9 C 0.8305(5) 1.0558(2) 0.5990(2) 0.0581(9) Uani 1 1 d . . .
H9A H 0.961 1.0555 0.6064 0.087 Uiso 1 1 calc R . .
H9B H 0.8073 1.1041 0.5557 0.087 Uiso 1 1 calc R . .
H9C H 0.749 0.9688 0.5585 0.087 Uiso 1 1 calc R . .
C10 C 0.7753(3) 0.81597(17) 0.98698(15) 0.0224(3) Uani 1 1 d . . .
H10A H 0.6495 0.7568 0.9609 0.034 Uiso 1 1 calc R . .
H10B H 0.7969 0.87 1.0692 0.034 Uiso 1 1 calc R . .
H10C H 0.8671 0.7686 0.9733 0.034 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O15 2.0877(11) . ?
Ru1 O16 2.1081(11) . ?
Ru1 C2 2.1486(15) . ?
Ru1 C6 2.1600(15) . ?
Ru1 C1 2.1822(15) . ?
Ru1 C5 2.1863(16) . ?
Ru1 C3 2.1917(15) . ?
Ru1 C4 2.2010(16) . ?
Ru1 Cl1 2.4120(4) . ?
N11 C15 1.3764(18) . ?
N11 N12 1.4025(18) . ?
N11 C111 1.4173(19) . ?
C111 C112 1.395(2) . ?
C111 C116 1.397(2) . ?
C112 C113 1.390(2) . ?
C112 H112 0.95 . ?
C113 C114 1.388(2) . ?
C113 H113 0.95 . ?
C114 C115 1.388(3) . ?
C114 H114 0.95 . ?
C115 C116 1.390(2) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
N12 C13 1.3157(19) . ?
C13 C14 1.443(2) . ?
C13 C131 1.497(2) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C16 1.414(2) . ?
C14 C15 1.424(2) . ?
O15 C15 1.2697(18) . ?
O16 C16 1.2582(18) . ?
C16 C17 1.517(2) . ?
C17 Cl17 1.7728(15) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C1 C6 1.414(2) . ?
C1 C2 1.430(2) . ?
C1 C7 1.515(2) . ?
C2 C3 1.413(2) . ?
C2 H2 0.95 . ?
C3 C4 1.423(2) . ?
C3 H3 0.95 . ?
C4 C5 1.421(2) . ?
C4 C10 1.503(2) . ?
C5 C6 1.426(2) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C8 1.528(3) . ?
C7 C9 1.529(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?

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
O15 Ru1 O16 88.25(4) . . ?
O15 Ru1 C2 138.34(6) . . ?
O16 Ru1 C2 131.90(5) . . ?
O15 Ru1 C6 86.78(5) . . ?
O16 Ru1 C6 141.73(5) . . ?
C2 Ru1 C6 68.41(6) . . ?
O15 Ru1 C1 102.46(5) . . ?
O16 Ru1 C1 168.86(5) . . ?
C2 Ru1 C1 38.56(6) . . ?
C6 Ru1 C1 38.01(6) . . ?
O15 Ru1 C5 100.04(5) . . ?
O16 Ru1 C5 106.02(5) . . ?
C2 Ru1 C5 81.15(6) . . ?
C6 Ru1 C5 38.30(6) . . ?
C1 Ru1 C5 69.41(6) . . ?
O15 Ru1 C3 167.18(5) . . ?
O16 Ru1 C3 99.55(5) . . ?
C2 Ru1 C3 37.97(6) . . ?
C6 Ru1 C3 80.80(6) . . ?
C1 Ru1 C3 69.36(6) . . ?
C5 Ru1 C3 68.11(6) . . ?
O15 Ru1 C4 133.47(5) . . ?
O16 Ru1 C4 88.04(5) . . ?
C2 Ru1 C4 68.73(6) . . ?
C6 Ru1 C4 68.77(6) . . ?
C1 Ru1 C4 82.37(6) . . ?
C5 Ru1 C4 37.81(6) . . ?
C3 Ru1 C4 37.81(6) . . ?
O15 Ru1 Cl1 84.50(3) . . ?
O16 Ru1 Cl1 84.63(3) . . ?
C2 Ru1 Cl1 88.39(4) . . ?
C6 Ru1 Cl1 132.43(5) . . ?
C1 Ru1 Cl1 99.29(4) . . ?
C5 Ru1 Cl1 168.44(5) . . ?
C3 Ru1 Cl1 106.23(4) . . ?
C4 Ru1 Cl1 141.11(4) . . ?
C15 N11 N12 111.85(12) . . ?
C15 N11 C111 129.68(13) . . ?
N12 N11 C111 118.39(12) . . ?
C112 C111 C116 119.72(14) . . ?
C112 C111 N11 121.20(14) . . ?
C116 C111 N11 119.07(14) . . ?
C113 C112 C111 119.73(15) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C114 C113 C112 120.87(16) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C115 C114 C113 119.13(16) . . ?
C115 C114 H114 120.4 . . ?
C113 C114 H114 120.4 . . ?
C114 C115 C116 120.87(16) . . ?
C114 C115 H115 119.6 . . ?
C116 C115 H115 119.6 . . ?
C115 C116 C111 119.67(15) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C13 N12 N11 106.04(12) . . ?
N12 C13 C14 111.38(13) . . ?
N12 C13 C131 118.09(13) . . ?
C14 C13 C131 130.52(13) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C16 C14 C15 122.98(13) . . ?
C16 C14 C13 131.78(13) . . ?
C15 C14 C13 105.23(12) . . ?
C15 O15 Ru1 123.07(10) . . ?
C16 O16 Ru1 129.13(10) . . ?
O15 C15 N11 122.82(13) . . ?
O15 C15 C14 131.69(13) . . ?
N11 C15 C14 105.48(12) . . ?
O16 C16 C14 124.75(13) . . ?
O16 C16 C17 117.97(13) . . ?
C14 C16 C17 117.27(13) . . ?
C16 C17 Cl17 113.60(11) . . ?
C16 C17 H17A 108.8 . . ?
Cl17 C17 H17A 108.8 . . ?
C16 C17 H17B 108.8 . . ?
Cl17 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C6 C1 C2 116.74(15) . . ?
C6 C1 C7 123.98(15) . . ?
C2 C1 C7 119.20(15) . . ?
C6 C1 Ru1 70.14(9) . . ?
C2 C1 Ru1 69.45(9) . . ?
C7 C1 Ru1 128.57(11) . . ?
C3 C2 C1 122.19(15) . . ?
C3 C2 Ru1 72.67(9) . . ?
C1 C2 Ru1 71.99(9) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
Ru1 C2 H2 128.9 . . ?
C2 C3 C4 119.98(14) . . ?
C2 C3 Ru1 69.36(9) . . ?
C4 C3 Ru1 71.45(9) . . ?
C2 C3 H3 120 . . ?
C4 C3 H3 120 . . ?
Ru1 C3 H3 132.1 . . ?
C5 C4 C3 119.05(15) . . ?
C5 C4 C10 121.32(15) . . ?
C3 C4 C10 119.46(15) . . ?
C5 C4 Ru1 70.54(9) . . ?
C3 C4 Ru1 70.74(9) . . ?
C10 C4 Ru1 126.89(11) . . ?
C4 C5 C6 119.75(15) . . ?
C4 C5 Ru1 71.66(9) . . ?
C6 C5 Ru1 69.85(9) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
Ru1 C5 H5 131.1 . . ?
C1 C6 C5 122.24(14) . . ?
C1 C6 Ru1 71.84(9) . . ?
C5 C6 Ru1 71.85(9) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
Ru1 C6 H6 130.2 . . ?
C1 C7 C8 110.32(15) . . ?
C1 C7 C9 113.85(18) . . ?
C8 C7 C9 109.44(17) . . ?
C1 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpgp4
_audit_block_doi                 10.5517/cc10qlkw
_database_code_depnum_ccdc_archive 'CCDC 945238'
_audit_update_record             
;
2013-06-17 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_date             2012-04-04T12:54:55-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C93 H101 Cl7 F12 N8 O22 Ru4 S4'
_chemical_formula_moiety         
;
C88 H96 Cl4 N8 O8 Ru4, 4(C F3 O3 S),C H Cl3, 2(H2 O)
;
_chemical_formula_weight         2691.49
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'c 2y'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   32.1763(17)
_cell_length_b                   11.3815(4)
_cell_length_c                   15.8038(8)
_cell_angle_alpha                90
_cell_angle_beta                 116.629(7)
_cell_angle_gamma                90
_cell_volume                     5173.7(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6822
_cell_measurement_theta_min      3.5735
_cell_measurement_theta_max      29.1592

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            light_brown
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2716
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 1 0.0455
2 0 -1 0.067
1 0 0 0.0246
-1 0 0 0.0483
-1 0 -2 0.1073
0 -1 0 0.0346
0 1 0 0.0548
1 0 2 0.053

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.93
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
   CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
           model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_T_max  0.949

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0188680111
_diffrn_orient_matrix_ub_12      0.0145127026
_diffrn_orient_matrix_ub_13      0.0097954701
_diffrn_orient_matrix_ub_21      -0.0157261647
_diffrn_orient_matrix_ub_22      -0.0258902684
_diffrn_orient_matrix_ub_23      -0.0434850433
_diffrn_orient_matrix_ub_31      0.0024440114
_diffrn_orient_matrix_ub_32      -0.0548093593
_diffrn_orient_matrix_ub_33      0.0231690832
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_unetI/netI     0.2057
_diffrn_reflns_number            27740
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.58
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_full        27.5
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_reflns_number_total             11356
_reflns_number_gt                6488
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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.

 The anions were modelled as one triflate on general positions and two 
others, half weighted and disordered, about crystallographic 2-fold axes.
The solvent was modelled as one chloroform molecule, also disordered, and 
a water molecule. Geometries of the disordered triflate anions and the 
chloroform solvate molecules were restrained to ideal values. 
The water molecule hydrogen atoms were not located.
;
_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)+(0.0604P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11356
_refine_ls_number_parameters     758
_refine_ls_number_restraints     412
_refine_ls_R_factor_all          0.1317
_refine_ls_R_factor_gt           0.0738
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.139

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

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 0.38005(2) 0.65081(6) 0.15204(5) 0.01993(19) Uani 1 1 d . . .
Ru2 Ru 0.36538(2) 0.63284(7) 0.60136(5) 0.0224(2) Uani 1 1 d . . .
N11 N 0.5275(3) 0.6864(6) 0.3073(5) 0.0204(19) Uani 1 1 d . . .
N12 N 0.5617(3) 0.5985(6) 0.3240(5) 0.0195(19) Uani 1 1 d . . .
C111 C 0.5355(3) 0.8093(8) 0.3229(5) 0.019(2) Uani 1 1 d DU . .
C112 C 0.5341(4) 0.8817(8) 0.2524(7) 0.034(3) Uani 1 1 d DU . .
H112 H 0.5307 0.8488 0.1943 0.041 Uiso 1 1 calc R . .
C113 C 0.5377(4) 1.0019(8) 0.2649(7) 0.041(3) Uani 1 1 d DU . .
H113 H 0.5359 1.052 0.2153 0.049 Uiso 1 1 calc R . .
C114 C 0.5440(4) 1.0486(9) 0.3506(6) 0.040(3) Uani 1 1 d DU . .
H114 H 0.5472 1.1312 0.3597 0.048 Uiso 1 1 calc R . .
C115 C 0.5459(4) 0.9785(7) 0.4228(7) 0.034(3) Uani 1 1 d DU . .
H115 H 0.5499 1.0116 0.4812 0.041 Uiso 1 1 calc R . .
C116 C 0.5417(3) 0.8582(7) 0.4084(6) 0.026(2) Uani 1 1 d DU . .
H116 H 0.5432 0.8082 0.4578 0.031 Uiso 1 1 calc R . .
C13 C 0.5375(4) 0.5019(8) 0.2872(6) 0.0185(19) Uani 1 1 d U . .
C131 C 0.5625(3) 0.3875(8) 0.2939(6) 0.024(2) Uani 1 1 d U . .
H13A H 0.5955 0.4032 0.3131 0.036 Uiso 1 1 calc R . .
H13B H 0.5488 0.3485 0.232 0.036 Uiso 1 1 calc R . .
H13C H 0.5595 0.3365 0.3408 0.036 Uiso 1 1 calc R . .
C14 C 0.4886(3) 0.5204(8) 0.2434(6) 0.0174(19) Uani 1 1 d U . .
C15 C 0.4832(3) 0.6426(10) 0.2602(5) 0.0190(17) Uani 1 1 d U . .
O15 O 0.4480(2) 0.7072(5) 0.2376(4) 0.0172(15) Uani 1 1 d U . .
C16 C 0.4499(3) 0.4486(8) 0.1940(6) 0.018(2) Uani 1 1 d U . .
O16 O 0.4093(2) 0.4845(5) 0.1576(4) 0.0209(15) Uani 1 1 d U . .
C17 C 0.4579(4) 0.3166(8) 0.1861(7) 0.025(2) Uani 1 1 d U . .
H17A H 0.4719 0.2813 0.2502 0.03 Uiso 1 1 calc R . .
H17B H 0.4801 0.3063 0.159 0.03 Uiso 1 1 calc R . .
Cl17 Cl 0.40506(10) 0.2419(2) 0.1135(2) 0.0471(8) Uani 1 1 d . . .
C101 C 0.3064(3) 0.6287(10) 0.0516(6) 0.024(2) Uani 1 1 d U . .
C102 C 0.3126(3) 0.7293(9) 0.1054(6) 0.023(2) Uani 1 1 d U . .
H102 H 0.2944 0.7394 0.1383 0.028 Uiso 1 1 calc R . .
C103 C 0.3457(4) 0.8189(9) 0.1131(7) 0.030(3) Uani 1 1 d U . .
H103 H 0.3497 0.8866 0.1512 0.036 Uiso 1 1 calc R . .
C104 C 0.3717(4) 0.8040(9) 0.0635(7) 0.030(3) Uani 1 1 d U . .
C105 C 0.3681(4) 0.7042(9) 0.0116(7) 0.034(3) Uani 1 1 d U . .
H105 H 0.387 0.6924 -0.0198 0.041 Uiso 1 1 calc R . .
C106 C 0.3336(3) 0.6164(9) 0.0072(6) 0.025(2) Uani 1 1 d U . .
H106 H 0.3302 0.5472 -0.0289 0.031 Uiso 1 1 calc R . .
C107 C 0.2708(4) 0.5374(10) 0.0460(7) 0.031(3) Uani 1 1 d . . .
H107 H 0.275 0.5226 0.1117 0.038 Uiso 1 1 calc R . .
C108 C 0.2212(4) 0.5887(11) -0.0130(8) 0.049(4) Uani 1 1 d . . .
H10A H 0.2147 0.5941 -0.0797 0.073 Uiso 1 1 calc R . .
H10B H 0.2194 0.6671 0.0107 0.073 Uiso 1 1 calc R . .
H10C H 0.1982 0.537 -0.0072 0.073 Uiso 1 1 calc R . .
C109 C 0.2759(4) 0.4203(11) 0.0045(8) 0.049(3) Uani 1 1 d . . .
H10D H 0.2701 0.4319 -0.0614 0.073 Uiso 1 1 calc R . .
H10E H 0.2534 0.3639 0.0067 0.073 Uiso 1 1 calc R . .
H10F H 0.3075 0.39 0.0414 0.073 Uiso 1 1 calc R . .
C110 C 0.4089(4) 0.8950(9) 0.0754(7) 0.032(3) Uani 1 1 d . . .
H11A H 0.4355 0.8556 0.0735 0.048 Uiso 1 1 calc R . .
H11B H 0.419 0.9351 0.1363 0.048 Uiso 1 1 calc R . .
H11C H 0.396 0.9527 0.024 0.048 Uiso 1 1 calc R . .
N21 N 0.3829(3) 0.6872(7) 0.3534(6) 0.025(2) Uani 1 1 d . . .
N22 N 0.3744(3) 0.6041(6) 0.2784(5) 0.0194(19) Uani 1 1 d U . .
C211 C 0.3812(4) 0.8126(8) 0.3358(7) 0.021(2) Uani 1 1 d U . .
C212 C 0.3404(4) 0.8734(9) 0.3160(7) 0.032(2) Uani 1 1 d U . .
H212 H 0.3139 0.8326 0.3124 0.038 Uiso 1 1 calc R . .
C213 C 0.3385(4) 0.9953(10) 0.3014(8) 0.040(3) Uani 1 1 d U . .
H213 H 0.3111 1.0378 0.2899 0.048 Uiso 1 1 calc R . .
C214 C 0.3766(4) 1.0532(10) 0.3036(7) 0.032(3) Uani 1 1 d U . .
H214 H 0.3752 1.1343 0.2883 0.038 Uiso 1 1 calc R . .
C215 C 0.4172(4) 0.9889(10) 0.3291(7) 0.037(3) Uani 1 1 d U . .
H215 H 0.4443 1.0294 0.3357 0.045 Uiso 1 1 calc R . .
C216 C 0.4201(4) 0.8712(9) 0.3449(6) 0.027(2) Uani 1 1 d U . .
H216 H 0.4485 0.8306 0.362 0.033 Uiso 1 1 calc R . .
C23 C 0.3653(3) 0.5045(8) 0.3129(6) 0.017(2) Uani 1 1 d U . .
C231 C 0.3567(4) 0.3913(9) 0.2555(8) 0.038(3) Uani 1 1 d . . .
H23A H 0.3537 0.4097 0.1924 0.057 Uiso 1 1 calc R . .
H23B H 0.3281 0.354 0.2495 0.057 Uiso 1 1 calc R . .
H23C H 0.383 0.3375 0.2877 0.057 Uiso 1 1 calc R . .
C24 C 0.3648(3) 0.5178(8) 0.3987(6) 0.018(2) Uani 1 1 d . . .
C25 C 0.3764(3) 0.6438(11) 0.4243(6) 0.0210(19) Uani 1 1 d . . .
O25 O 0.3784(2) 0.6970(6) 0.4940(4) 0.0266(17) Uani 1 1 d . . .
C26 C 0.3570(3) 0.4386(9) 0.4589(7) 0.026(2) Uani 1 1 d . . .
O26 O 0.3588(2) 0.4688(6) 0.5373(5) 0.0274(17) Uani 1 1 d . . .
C27 C 0.3472(4) 0.3088(9) 0.4323(7) 0.035(3) Uani 1 1 d . . .
H27A H 0.3747 0.2734 0.4297 0.042 Uiso 1 1 calc R . .
H27B H 0.3207 0.3027 0.3684 0.042 Uiso 1 1 calc R . .
Cl27 Cl 0.33414(11) 0.2287(2) 0.51312(19) 0.0444(8) Uani 1 1 d . . .
C201 C 0.3276(4) 0.5768(10) 0.6812(7) 0.030(3) Uani 1 1 d U . .
C202 C 0.3579(4) 0.6544(12) 0.7291(7) 0.036(3) Uani 1 1 d U . .
H202 H 0.3796 0.6364 0.7923 0.044 Uiso 1 1 calc R . .
C203 C 0.3602(4) 0.7670(10) 0.6915(8) 0.040(3) Uani 1 1 d U . .
H203 H 0.3824 0.8232 0.7305 0.048 Uiso 1 1 calc R . .
C204 C 0.3313(4) 0.7937(10) 0.6016(8) 0.038(3) Uani 1 1 d U . .
C205 C 0.2978(4) 0.7158(10) 0.5451(8) 0.033(3) Uani 1 1 d U . .
H205 H 0.2762 0.7352 0.4821 0.04 Uiso 1 1 calc R . .
C206 C 0.2970(4) 0.6052(10) 0.5851(8) 0.037(3) Uani 1 1 d U . .
H206 H 0.2753 0.5477 0.5468 0.045 Uiso 1 1 calc R . .
C207 C 0.3239(4) 0.4543(12) 0.7191(9) 0.052(3) Uani 1 1 d U . .
H207 H 0.3267 0.3954 0.6749 0.063 Uiso 1 1 calc R . .
C208 C 0.3619(5) 0.4269(13) 0.8161(8) 0.059(3) Uani 1 1 d U . .
H20A H 0.3922 0.4343 0.8159 0.088 Uiso 1 1 calc R . .
H20B H 0.3581 0.3465 0.8337 0.088 Uiso 1 1 calc R . .
H20C H 0.3603 0.4821 0.8621 0.088 Uiso 1 1 calc R . .
C209 C 0.2756(5) 0.4380(14) 0.7140(10) 0.070(4) Uani 1 1 d U . .
H20D H 0.2711 0.4956 0.7552 0.105 Uiso 1 1 calc R . .
H20E H 0.2729 0.3584 0.7348 0.105 Uiso 1 1 calc R . .
H20F H 0.2518 0.4495 0.6486 0.105 Uiso 1 1 calc R . .
C210 C 0.3349(4) 0.9169(10) 0.5597(9) 0.048(3) Uani 1 1 d . . .
H21A H 0.3299 0.9069 0.4942 0.072 Uiso 1 1 calc R . .
H21B H 0.3658 0.9503 0.5976 0.072 Uiso 1 1 calc R . .
H21C H 0.3112 0.9699 0.5611 0.072 Uiso 1 1 calc R . .
S1 S 0.5 0.2985(4) 0.5 0.0411(11) Uani 1 2 d SD . .
O11 O 0.4657(6) 0.2833(16) 0.5364(13) 0.070(6) Uani 0.5 1 d PDU . .
O12 O 0.4789(8) 0.2679(17) 0.4037(9) 0.071(6) Uani 0.5 1 d PDU . .
O13 O 0.5424(5) 0.2558(16) 0.5613(15) 0.075(6) Uani 0.5 1 d PDU . .
C1 C 0.5 0.4577(11) 0.5 0.039(4) Uani 1 2 d SDU . .
F11 F 0.5334(4) 0.4853(11) 0.4645(8) 0.047(4) Uani 0.5 1 d PDU . .
F12 F 0.5262(6) 0.4982(14) 0.5856(9) 0.051(5) Uani 0.5 1 d PDU . .
F13 F 0.4659(6) 0.5140(17) 0.4490(14) 0.078(7) Uani 0.5 1 d PDU . .
S2 S 0.24035(10) 0.5461(3) 0.2784(2) 0.0417(8) Uani 1 1 d D . .
O21 O 0.2612(3) 0.6513(9) 0.2704(6) 0.067(2) Uani 1 1 d D . .
O22 O 0.2465(3) 0.5034(10) 0.3651(6) 0.083(3) Uani 1 1 d D . .
O23 O 0.2464(3) 0.4597(8) 0.2169(7) 0.075(3) Uani 1 1 d D . .
C2 C 0.1785(4) 0.5809(11) 0.2147(9) 0.064(4) Uani 1 1 d D . .
F21 F 0.1531(2) 0.4779(7) 0.2012(5) 0.075(3) Uani 1 1 d D . .
F22 F 0.1664(2) 0.6204(6) 0.1312(4) 0.056(2) Uani 1 1 d D . .
F23 F 0.1658(3) 0.6432(10) 0.2659(5) 0.088(2) Uani 1 1 d D . .
S3 S 0.5 0.6644(4) 0 0.0424(11) Uani 1 2 d SD . .
O31 O 0.5071(11) 0.7051(16) 0.0881(11) 0.085(9) Uani 0.5 1 d PD . .
O32 O 0.5305(7) 0.6789(17) -0.0387(17) 0.071(7) Uani 0.5 1 d PD . .
O33 O 0.4529(5) 0.6984(14) -0.0706(13) 0.062(5) Uani 0.5 1 d PD . .
C3 C 0.4895(6) 0.5071(12) 0.0063(13) 0.040(7) Uani 0.5 1 d PDU . .
F31 F 0.4859(8) 0.451(2) -0.0755(15) 0.045(7) Uani 0.5 1 d PDU . .
F32 F 0.4502(5) 0.4811(13) 0.0081(10) 0.067(4) Uani 0.5 1 d PDU . .
F33 F 0.5252(7) 0.461(2) 0.0703(17) 0.058(8) Uani 0.5 1 d PDU . .
C10 C 0.4888(6) 0.1109(9) 0.0232(11) 0.056(8) Uani 0.5 1 d PDU A 1
H10 H 0.48 0.1123 0.0763 0.067 Uiso 0.5 1 calc PR A 1
Cl1 Cl 0.5 -0.0334(4) 0 0.119(3) Uani 1 2 d SD . 1
Cl2 Cl 0.4473(5) 0.1838(8) -0.0756(9) 0.059(3) Uani 0.5 1 d PD . 1
Cl3 Cl 0.5406(7) 0.1898(14) 0.0534(14) 0.136(8) Uani 0.5 1 d PD . 1
O1 O 0.2447(4) 0.2136(11) 0.2397(11) 0.125(5) Uani 1 1 d . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O15 2.089(6) . ?
Ru1 O16 2.099(6) . ?
Ru1 C106 2.135(8) . ?
Ru1 C102 2.148(10) . ?
Ru1 N22 2.152(7) . ?
Ru1 C103 2.156(10) . ?
Ru1 C105 2.163(10) . ?
Ru1 C104 2.176(10) . ?
Ru1 C101 2.196(8) . ?
Ru2 O25 2.056(6) . ?
Ru2 O26 2.089(7) . ?
Ru2 C206 2.121(10) . ?
Ru2 C204 2.135(12) . ?
Ru2 N12 2.137(8) 2_656 ?
Ru2 C203 2.146(11) . ?
Ru2 C202 2.153(9) . ?
Ru2 C205 2.163(11) . ?
Ru2 C201 2.202(10) . ?
N11 C15 1.372(11) . ?
N11 C111 1.423(11) . ?
N11 N12 1.423(10) . ?
N12 C13 1.321(12) . ?
N12 Ru2 2.137(8) 2_656 ?
C111 C112 1.370(8) . ?
C111 C116 1.391(8) . ?
C112 C113 1.380(8) . ?
C112 H112 0.95 . ?
C113 C114 1.382(8) . ?
C113 H113 0.95 . ?
C114 C115 1.372(8) . ?
C114 H114 0.95 . ?
C115 C116 1.384(8) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C13 C14 1.422(13) . ?
C13 C131 1.509(12) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C16 1.401(13) . ?
C14 C15 1.441(14) . ?
C15 O15 1.261(11) . ?
C16 O16 1.235(10) . ?
C16 C17 1.539(13) . ?
C17 Cl17 1.784(10) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C101 C106 1.350(12) . ?
C101 C102 1.386(13) . ?
C101 C107 1.520(14) . ?
C102 C103 1.441(14) . ?
C102 H102 0.95 . ?
C103 C104 1.388(14) . ?
C103 H103 0.95 . ?
C104 C105 1.376(14) . ?
C104 C110 1.529(14) . ?
C105 C106 1.473(14) . ?
C105 H105 0.95 . ?
C106 H106 0.95 . ?
C107 C109 1.526(16) . ?
C107 C108 1.558(14) . ?
C107 H107 1 . ?
C108 H10A 0.98 . ?
C108 H10B 0.98 . ?
C108 H10C 0.98 . ?
C109 H10D 0.98 . ?
C109 H10E 0.98 . ?
C109 H10F 0.98 . ?
C110 H11A 0.98 . ?
C110 H11B 0.98 . ?
C110 H11C 0.98 . ?
N21 C25 1.324(11) . ?
N21 N22 1.443(10) . ?
N21 C211 1.450(12) . ?
N22 C23 1.347(11) . ?
C211 C216 1.367(14) . ?
C211 C212 1.390(14) . ?
C212 C213 1.403(14) . ?
C212 H212 0.95 . ?
C213 C214 1.378(15) . ?
C213 H213 0.95 . ?
C214 C215 1.389(15) . ?
C214 H214 0.95 . ?
C215 C216 1.358(14) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C23 C24 1.371(13) . ?
C23 C231 1.528(13) . ?
C231 H23A 0.98 . ?
C231 H23B 0.98 . ?
C231 H23C 0.98 . ?
C24 C26 1.412(13) . ?
C24 C25 1.491(15) . ?
C25 O25 1.232(10) . ?
C26 O26 1.263(11) . ?
C26 C27 1.529(14) . ?
C27 Cl27 1.767(11) . ?
C27 H27A 0.99 . ?
C27 H27B 0.99 . ?
C201 C202 1.281(15) . ?
C201 C206 1.428(14) . ?
C201 C207 1.543(16) . ?
C202 C203 1.429(16) . ?
C202 H202 0.95 . ?
C203 C204 1.338(15) . ?
C203 H203 0.95 . ?
C204 C205 1.373(15) . ?
C204 C210 1.577(16) . ?
C205 C206 1.415(14) . ?
C205 H205 0.95 . ?
C206 H206 0.95 . ?
C207 C208 1.505(16) . ?
C207 C209 1.533(17) . ?
C207 H207 1 . ?
C208 H20A 0.98 . ?
C208 H20B 0.98 . ?
C208 H20C 0.98 . ?
C209 H20D 0.98 . ?
C209 H20E 0.98 . ?
C209 H20F 0.98 . ?
C210 H21A 0.98 . ?
C210 H21B 0.98 . ?
C210 H21C 0.98 . ?
S1 O13 1.361(13) . ?
S1 O13 1.361(13) 2_656 ?
S1 O12 1.405(13) . ?
S1 O12 1.405(13) 2_656 ?
S1 O11 1.466(13) 2_656 ?
S1 O11 1.466(13) . ?
S1 C1 1.813(12) . ?
C1 F13 1.214(15) 2_656 ?
C1 F13 1.214(15) . ?
C1 F12 1.315(12) . ?
C1 F12 1.315(12) 2_656 ?
C1 F11 1.453(11) . ?
C1 F11 1.453(11) 2_656 ?
S2 O22 1.382(9) . ?
S2 O21 1.405(9) . ?
S2 O23 1.456(9) . ?
S2 C2 1.826(12) . ?
C2 F23 1.273(13) . ?
C2 F22 1.278(11) . ?
C2 F21 1.390(12) . ?
S3 O32 1.379(13) . ?
S3 O32 1.379(13) 2_655 ?
S3 O31 1.386(12) 2_655 ?
S3 O31 1.386(12) . ?
S3 O33 1.475(13) 2_655 ?
S3 O33 1.475(13) . ?
S3 C3 1.832(14) . ?
S3 C3 1.832(14) 2_655 ?
C3 F33 1.255(18) . ?
C3 F32 1.313(15) . ?
C3 F31 1.397(17) . ?
C10 Cl2 1.744(10) . ?
C10 Cl1 1.754(9) . ?
C10 Cl3 1.759(10) . ?
C10 H10 1 . ?

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
O15 Ru1 O16 86.0(2) . . ?
O15 Ru1 C106 141.0(3) . . ?
O16 Ru1 C106 88.0(3) . . ?
O15 Ru1 C102 134.2(3) . . ?
O16 Ru1 C102 139.0(3) . . ?
C106 Ru1 C102 66.0(3) . . ?
O15 Ru1 N22 88.5(3) . . ?
O16 Ru1 N22 87.8(3) . . ?
C106 Ru1 N22 129.8(3) . . ?
C102 Ru1 N22 85.9(3) . . ?
O15 Ru1 C103 99.5(3) . . ?
O16 Ru1 C103 167.2(3) . . ?
C106 Ru1 C103 80.4(4) . . ?
C102 Ru1 C103 39.1(4) . . ?
N22 Ru1 C103 103.8(3) . . ?
O15 Ru1 C105 103.3(3) . . ?
O16 Ru1 C105 99.5(3) . . ?
C106 Ru1 C105 40.1(4) . . ?
C102 Ru1 C105 81.0(4) . . ?
N22 Ru1 C105 166.4(4) . . ?
C103 Ru1 C105 68.0(4) . . ?
O15 Ru1 C104 87.8(3) . . ?
O16 Ru1 C104 132.3(4) . . ?
C106 Ru1 C104 68.4(4) . . ?
C102 Ru1 C104 68.4(4) . . ?
N22 Ru1 C104 139.2(3) . . ?
C103 Ru1 C104 37.4(4) . . ?
C105 Ru1 C104 37.0(4) . . ?
O15 Ru1 C101 168.3(3) . . ?
O16 Ru1 C101 104.2(3) . . ?
C106 Ru1 C101 36.3(3) . . ?
C102 Ru1 C101 37.2(4) . . ?
N22 Ru1 C101 97.5(3) . . ?
C103 Ru1 C101 69.3(4) . . ?
C105 Ru1 C101 69.7(4) . . ?
C104 Ru1 C101 81.1(4) . . ?
O25 Ru2 O26 86.1(3) . . ?
O25 Ru2 C206 122.5(3) . . ?
O26 Ru2 C206 86.2(4) . . ?
O25 Ru2 C204 89.5(3) . . ?
O26 Ru2 C204 145.8(4) . . ?
C206 Ru2 C204 67.8(4) . . ?
O25 Ru2 N12 86.6(3) . 2_656 ?
O26 Ru2 N12 87.2(3) . 2_656 ?
C206 Ru2 N12 149.5(4) . 2_656 ?
C204 Ru2 N12 126.4(4) . 2_656 ?
O25 Ru2 C203 113.6(4) . . ?
O26 Ru2 C203 159.5(4) . . ?
C206 Ru2 C203 78.5(4) . . ?
C204 Ru2 C203 36.4(4) . . ?
N12 Ru2 C203 99.0(4) 2_656 . ?
O25 Ru2 C202 152.1(4) . . ?
O26 Ru2 C202 121.8(4) . . ?
C206 Ru2 C202 65.4(4) . . ?
C204 Ru2 C202 68.1(4) . . ?
N12 Ru2 C202 93.4(3) 2_656 . ?
C203 Ru2 C202 38.8(4) . . ?
O25 Ru2 C205 92.6(3) . . ?
O26 Ru2 C205 109.0(4) . . ?
C206 Ru2 C205 38.6(4) . . ?
C204 Ru2 C205 37.2(4) . . ?
N12 Ru2 C205 163.6(4) 2_656 . ?
C203 Ru2 C205 66.4(4) . . ?
C202 Ru2 C205 79.7(4) . . ?
O25 Ru2 C201 160.9(3) . . ?
O26 Ru2 C201 93.2(4) . . ?
C206 Ru2 C201 38.5(4) . . ?
C204 Ru2 C201 80.3(4) . . ?
N12 Ru2 C201 112.4(3) 2_656 . ?
C203 Ru2 C201 66.4(4) . . ?
C202 Ru2 C201 34.2(4) . . ?
C205 Ru2 C201 69.6(4) . . ?
C15 N11 C111 121.0(8) . . ?
C15 N11 N12 112.0(8) . . ?
C111 N11 N12 126.5(7) . . ?
C13 N12 N11 104.5(7) . . ?
C13 N12 Ru2 132.8(7) . 2_656 ?
N11 N12 Ru2 122.7(5) . 2_656 ?
C112 C111 C116 119.2(9) . . ?
C112 C111 N11 120.8(8) . . ?
C116 C111 N11 119.8(7) . . ?
C111 C112 C113 120.6(10) . . ?
C111 C112 H112 119.7 . . ?
C113 C112 H112 119.7 . . ?
C112 C113 C114 119.2(9) . . ?
C112 C113 H113 120.4 . . ?
C114 C113 H113 120.4 . . ?
C115 C114 C113 121.6(9) . . ?
C115 C114 H114 119.2 . . ?
C113 C114 H114 119.2 . . ?
C114 C115 C116 118.2(9) . . ?
C114 C115 H115 120.9 . . ?
C116 C115 H115 120.9 . . ?
C115 C116 C111 121.1(9) . . ?
C115 C116 H116 119.4 . . ?
C111 C116 H116 119.4 . . ?
N12 C13 C14 113.3(8) . . ?
N12 C13 C131 119.8(9) . . ?
C14 C13 C131 126.9(9) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C16 C14 C13 134.4(9) . . ?
C16 C14 C15 120.9(8) . . ?
C13 C14 C15 104.7(8) . . ?
O15 C15 N11 121.7(10) . . ?
O15 C15 C14 132.7(8) . . ?
N11 C15 C14 105.6(8) . . ?
C15 O15 Ru1 123.4(6) . . ?
O16 C16 C14 123.9(9) . . ?
O16 C16 C17 117.7(8) . . ?
C14 C16 C17 118.4(8) . . ?
C16 O16 Ru1 132.7(6) . . ?
C16 C17 Cl17 111.8(7) . . ?
C16 C17 H17A 109.3 . . ?
Cl17 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
Cl17 C17 H17B 109.3 . . ?
H17A C17 H17B 107.9 . . ?
C106 C101 C102 117.1(9) . . ?
C106 C101 C107 123.1(9) . . ?
C102 C101 C107 119.8(9) . . ?
C106 C101 Ru1 69.4(5) . . ?
C102 C101 Ru1 69.5(5) . . ?
C107 C101 Ru1 131.4(7) . . ?
C101 C102 C103 122.3(9) . . ?
C101 C102 Ru1 73.3(6) . . ?
C103 C102 Ru1 70.8(6) . . ?
C101 C102 H102 118.9 . . ?
C103 C102 H102 118.9 . . ?
Ru1 C102 H102 129.8 . . ?
C104 C103 C102 118.4(10) . . ?
C104 C103 Ru1 72.1(6) . . ?
C102 C103 Ru1 70.1(6) . . ?
C104 C103 H103 120.8 . . ?
C102 C103 H103 120.8 . . ?
Ru1 C103 H103 129.2 . . ?
C105 C104 C103 121.8(10) . . ?
C105 C104 C110 118.9(10) . . ?
C103 C104 C110 118.9(10) . . ?
C105 C104 Ru1 71.0(6) . . ?
C103 C104 Ru1 70.5(6) . . ?
C110 C104 Ru1 126.8(7) . . ?
C104 C105 C106 116.5(10) . . ?
C104 C105 Ru1 72.0(6) . . ?
C106 C105 Ru1 68.9(5) . . ?
C104 C105 H105 121.7 . . ?
C106 C105 H105 121.7 . . ?
Ru1 C105 H105 129.5 . . ?
C101 C106 C105 123.8(9) . . ?
C101 C106 Ru1 74.3(5) . . ?
C105 C106 Ru1 71.0(5) . . ?
C101 C106 H106 118.1 . . ?
C105 C106 H106 118.1 . . ?
Ru1 C106 H106 129.2 . . ?
C101 C107 C109 113.5(9) . . ?
C101 C107 C108 108.9(9) . . ?
C109 C107 C108 110.4(9) . . ?
C101 C107 H107 108 . . ?
C109 C107 H107 108 . . ?
C108 C107 H107 108 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
H10A C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
H10D C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C104 C110 H11A 109.5 . . ?
C104 C110 H11B 109.5 . . ?
H11A C110 H11B 109.5 . . ?
C104 C110 H11C 109.5 . . ?
H11A C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C25 N21 N22 114.1(8) . . ?
C25 N21 C211 121.5(9) . . ?
N22 N21 C211 120.7(7) . . ?
C23 N22 N21 102.4(7) . . ?
C23 N22 Ru1 135.1(6) . . ?
N21 N22 Ru1 122.5(5) . . ?
C216 C211 C212 120.5(10) . . ?
C216 C211 N21 120.5(9) . . ?
C212 C211 N21 118.9(9) . . ?
C211 C212 C213 119.8(11) . . ?
C211 C212 H212 120.1 . . ?
C213 C212 H212 120.1 . . ?
C214 C213 C212 119.7(11) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
C213 C214 C215 117.7(11) . . ?
C213 C214 H214 121.1 . . ?
C215 C214 H214 121.1 . . ?
C216 C215 C214 123.4(11) . . ?
C216 C215 H215 118.3 . . ?
C214 C215 H215 118.3 . . ?
C215 C216 C211 118.6(10) . . ?
C215 C216 H216 120.7 . . ?
C211 C216 H216 120.7 . . ?
N22 C23 C24 114.1(8) . . ?
N22 C23 C231 118.9(8) . . ?
C24 C23 C231 127.0(9) . . ?
C23 C231 H23A 109.5 . . ?
C23 C231 H23B 109.5 . . ?
H23A C231 H23B 109.5 . . ?
C23 C231 H23C 109.5 . . ?
H23A C231 H23C 109.5 . . ?
H23B C231 H23C 109.5 . . ?
C23 C24 C26 132.8(9) . . ?
C23 C24 C25 105.3(8) . . ?
C26 C24 C25 121.9(8) . . ?
O25 C25 N21 127.4(11) . . ?
O25 C25 C24 128.5(9) . . ?
N21 C25 C24 104.1(8) . . ?
C25 O25 Ru2 127.9(7) . . ?
O26 C26 C24 123.0(9) . . ?
O26 C26 C27 116.4(9) . . ?
C24 C26 C27 120.5(9) . . ?
C26 O26 Ru2 132.0(6) . . ?
C26 C27 Cl27 112.7(7) . . ?
C26 C27 H27A 109 . . ?
Cl27 C27 H27A 109 . . ?
C26 C27 H27B 109 . . ?
Cl27 C27 H27B 109 . . ?
H27A C27 H27B 107.8 . . ?
C202 C201 C206 116.8(10) . . ?
C202 C201 C207 124.4(10) . . ?
C206 C201 C207 118.7(10) . . ?
C202 C201 Ru2 70.8(6) . . ?
C206 C201 Ru2 67.7(5) . . ?
C207 C201 Ru2 130.0(8) . . ?
C201 C202 C203 122.7(10) . . ?
C201 C202 Ru2 75.0(6) . . ?
C203 C202 Ru2 70.3(6) . . ?
C201 C202 H202 118.6 . . ?
C203 C202 H202 118.6 . . ?
Ru2 C202 H202 128.4 . . ?
C204 C203 C202 120.3(11) . . ?
C204 C203 Ru2 71.4(7) . . ?
C202 C203 Ru2 70.8(6) . . ?
C204 C203 H203 119.9 . . ?
C202 C203 H203 119.9 . . ?
Ru2 C203 H203 130.6 . . ?
C203 C204 C205 120.9(11) . . ?
C203 C204 C210 120.1(11) . . ?
C205 C204 C210 119.0(10) . . ?
C203 C204 Ru2 72.2(7) . . ?
C205 C204 Ru2 72.5(7) . . ?
C210 C204 Ru2 128.8(8) . . ?
C204 C205 C206 116.8(10) . . ?
C204 C205 Ru2 70.3(7) . . ?
C206 C205 Ru2 69.2(6) . . ?
C204 C205 H205 121.6 . . ?
C206 C205 H205 121.6 . . ?
Ru2 C205 H205 131.4 . . ?
C205 C206 C201 122.3(10) . . ?
C205 C206 Ru2 72.3(6) . . ?
C201 C206 Ru2 73.8(6) . . ?
C205 C206 H206 118.8 . . ?
C201 C206 H206 118.8 . . ?
Ru2 C206 H206 127.2 . . ?
C208 C207 C209 111.8(10) . . ?
C208 C207 C201 114.4(11) . . ?
C209 C207 C201 110.0(10) . . ?
C208 C207 H207 106.7 . . ?
C209 C207 H207 106.7 . . ?
C201 C207 H207 106.7 . . ?
C207 C208 H20A 109.5 . . ?
C207 C208 H20B 109.5 . . ?
H20A C208 H20B 109.5 . . ?
C207 C208 H20C 109.5 . . ?
H20A C208 H20C 109.5 . . ?
H20B C208 H20C 109.5 . . ?
C207 C209 H20D 109.5 . . ?
C207 C209 H20E 109.5 . . ?
H20D C209 H20E 109.5 . . ?
C207 C209 H20F 109.5 . . ?
H20D C209 H20F 109.5 . . ?
H20E C209 H20F 109.5 . . ?
C204 C210 H21A 109.5 . . ?
C204 C210 H21B 109.5 . . ?
H21A C210 H21B 109.5 . . ?
C204 C210 H21C 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
O13 S1 O12 121.7(11) . . ?
O13 S1 O12 121.7(11) 2_656 2_656 ?
O13 S1 O11 111.7(11) 2_656 2_656 ?
O12 S1 O11 108.3(10) 2_656 2_656 ?
O13 S1 O11 111.7(11) . . ?
O12 S1 O11 108.3(10) . . ?
O13 S1 C1 110.9(8) . . ?
O13 S1 C1 110.9(8) 2_656 . ?
O12 S1 C1 104.4(8) . . ?
O12 S1 C1 104.4(8) 2_656 . ?
O11 S1 C1 96.8(7) 2_656 . ?
O11 S1 C1 96.8(7) . . ?
F13 C1 F12 118.1(13) . . ?
F13 C1 F12 118.1(13) 2_656 2_656 ?
F13 C1 F11 103.6(11) . . ?
F12 C1 F11 94.5(9) . . ?
F13 C1 F11 103.6(11) 2_656 2_656 ?
F12 C1 F11 94.5(9) 2_656 2_656 ?
F13 C1 S1 121.8(11) . . ?
F12 C1 S1 110.5(9) . . ?
F11 C1 S1 102.5(7) . . ?
O22 S2 O21 121.8(6) . . ?
O22 S2 O23 114.9(7) . . ?
O21 S2 O23 107.7(6) . . ?
O22 S2 C2 105.0(6) . . ?
O21 S2 C2 102.2(5) . . ?
O23 S2 C2 102.5(6) . . ?
F23 C2 F22 115.1(11) . . ?
F23 C2 F21 103.5(10) . . ?
F22 C2 F21 104.6(9) . . ?
F23 C2 S2 110.6(9) . . ?
F22 C2 S2 113.5(8) . . ?
F21 C2 S2 108.8(8) . . ?
O32 S3 O31 125.2(11) 2_655 2_655 ?
O32 S3 O31 125.2(11) . . ?
O32 S3 O33 109.1(11) 2_655 2_655 ?
O31 S3 O33 108.9(12) 2_655 2_655 ?
O32 S3 O33 109.1(11) . . ?
O31 S3 O33 108.9(12) . . ?
O32 S3 C3 109.0(9) . . ?
O31 S3 C3 102.9(9) . . ?
O33 S3 C3 98.4(8) . . ?
O32 S3 C3 109.0(9) 2_655 2_655 ?
O31 S3 C3 102.9(9) 2_655 2_655 ?
O33 S3 C3 98.4(8) 2_655 2_655 ?
F33 C3 F32 115.6(17) . . ?
F33 C3 F31 102.9(13) . . ?
F32 C3 F31 103.7(15) . . ?
F33 C3 S3 109.1(16) . . ?
F32 C3 S3 115.1(12) . . ?
F31 C3 S3 109.6(14) . . ?
Cl2 C10 Cl1 113.9(8) . . ?
Cl2 C10 Cl3 104.6(9) . . ?
Cl1 C10 Cl3 106.1(9) . . ?
Cl2 C10 H10 110.7 . . ?
Cl1 C10 H10 110.7 . . ?
Cl3 C10 H10 110.7 . . ?
#===END
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cpgp1
_audit_block_doi                 10.5517/cc10qllx
_database_code_depnum_ccdc_archive 'CCDC 945239'
_audit_update_record             
;
2013-06-17 deposited with the CCDC.
2016-02-04 downloaded from the CCDC.
;

_audit_creation_date             2012-02-05T20:15:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_sum            'C27 H35 Cl N2 O2 Ru'
_chemical_formula_moiety         'C27 H35 Cl N2 O2 Ru'
_chemical_formula_weight         556.09

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_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                   7.8180(3)
_cell_length_b                   11.5430(4)
_cell_length_c                   14.1909(5)
_cell_angle_alpha                89.197(3)
_cell_angle_beta                 85.167(3)
_cell_angle_gamma                77.653(3)
_cell_volume                     1246.55(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29876
_cell_measurement_theta_min      3.1273
_cell_measurement_theta_max      37.193

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.1724
0 0 1 0.1631
1 0 1 0.2222
2 1 -3 0.3047
-1 0 0 0.254
-4 1 3 0.2415
-5 3 -2 0.233
0 1 0 0.1093
0 -1 0 0.1215
0 -2 -3 0.1785

_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
       CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.725
_exptl_absorpt_correction_T_max  0.852

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0009
_diffrn_orient_matrix_ub_11      0.0205908
_diffrn_orient_matrix_ub_12      -0.0361183
_diffrn_orient_matrix_ub_13      -0.0411587
_diffrn_orient_matrix_ub_21      -0.0142616
_diffrn_orient_matrix_ub_22      0.0514384
_diffrn_orient_matrix_ub_23      -0.028634
_diffrn_orient_matrix_ub_31      0.0897951
_diffrn_orient_matrix_ub_32      0.002519
_diffrn_orient_matrix_ub_33      0.0005222
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_number            46395
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         37.28
_diffrn_reflns_theta_full        36
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_reflns_number_total             12528
_reflns_number_gt                11561
_reflns_threshold_expression     I>2σ(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlisPro, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'OrtepII (Johnson, C. K. (1976)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'


#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2σ(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)+(0.0254P)²+0.3472P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         12528
_refine_ls_number_parameters     303
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.028
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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 0.006 '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'

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 0.254543(9) 0.691201(6) 0.240270(5) 0.01077(2) Uani 1 1 d . . .
Cl1 Cl -0.05812(3) 0.71931(2) 0.269278(17) 0.01914(4) Uani 1 1 d . . .
N11 N 0.21006(11) 0.32991(7) 0.23714(5) 0.01265(12) Uani 1 1 d . . .
C111 C 0.20909(12) 0.28319(8) 0.14542(6) 0.01244(14) Uani 1 1 d . . .
C112 C 0.13620(13) 0.35582(9) 0.07311(7) 0.01624(16) Uani 1 1 d . . .
H112 H 0.0869 0.4375 0.0846 0.019 Uiso 1 1 calc R . .
C113 C 0.13670(14) 0.30692(9) -0.01624(7) 0.01800(17) Uani 1 1 d . . .
H113 H 0.0878 0.3559 -0.0658 0.022 Uiso 1 1 calc R . .
C114 C 0.20788(14) 0.18724(9) -0.03375(7) 0.01764(17) Uani 1 1 d . . .
H114 H 0.2086 0.1548 -0.095 0.021 Uiso 1 1 calc R . .
C115 C 0.27783(15) 0.11553(9) 0.03910(7) 0.01875(17) Uani 1 1 d . . .
H115 H 0.3249 0.0335 0.0277 0.022 Uiso 1 1 calc R . .
C116 C 0.27944(13) 0.16294(8) 0.12878(7) 0.01587(15) Uani 1 1 d . . .
H116 H 0.3281 0.1137 0.1782 0.019 Uiso 1 1 calc R . .
N12 N 0.20292(11) 0.25597(7) 0.31528(6) 0.01369(13) Uani 1 1 d . . .
C13 C 0.21072(12) 0.32130(8) 0.38952(6) 0.01286(14) Uani 1 1 d . . .
C131 C 0.20229(15) 0.26637(9) 0.48517(7) 0.01753(17) Uani 1 1 d . . .
H13A H 0.1886 0.1844 0.479 0.026 Uiso 1 1 calc R . .
H13B H 0.1018 0.3117 0.5244 0.026 Uiso 1 1 calc R . .
H13C H 0.3109 0.2669 0.5148 0.026 Uiso 1 1 calc R . .
C14 C 0.22470(12) 0.44013(8) 0.36277(6) 0.01178(13) Uani 1 1 d . . .
C15 C 0.22635(12) 0.44096(8) 0.26208(6) 0.01192(13) Uani 1 1 d . . .
O15 O 0.24545(10) 0.51965(6) 0.20065(5) 0.01577(12) Uani 1 1 d . . .
C16 C 0.24648(11) 0.53688(8) 0.41747(6) 0.01146(13) Uani 1 1 d . . .
O16 O 0.26175(9) 0.63556(6) 0.38186(5) 0.01327(11) Uani 1 1 d . . .
C161 C 0.25402(12) 0.52598(8) 0.52347(6) 0.01323(14) Uani 1 1 d . . .
H16A H 0.3526 0.4597 0.5363 0.016 Uiso 1 1 calc R . .
H16B H 0.1443 0.5043 0.5506 0.016 Uiso 1 1 calc R . .
C162 C 0.27696(13) 0.63590(8) 0.57545(6) 0.01433(15) Uani 1 1 d . . .
H16C H 0.1797 0.7035 0.5635 0.017 Uiso 1 1 calc R . .
H16D H 0.3889 0.6571 0.5515 0.017 Uiso 1 1 calc R . .
C163 C 0.27774(15) 0.61185(9) 0.68157(7) 0.01937(18) Uani 1 1 d . . .
H16E H 0.3664 0.5385 0.6915 0.023 Uiso 1 1 calc R . .
H16F H 0.1615 0.5971 0.7052 0.023 Uiso 1 1 calc R . .
C164 C 0.31715(16) 0.71138(10) 0.74084(8) 0.0226(2) Uani 1 1 d . . .
H16G H 0.3153 0.6865 0.8079 0.027 Uiso 1 1 calc R . .
H16H H 0.4377 0.7212 0.721 0.027 Uiso 1 1 calc R . .
C165 C 0.19140(14) 0.83160(10) 0.73424(9) 0.0223(2) Uani 1 1 d . . .
H16I H 0.0694 0.8198 0.7359 0.027 Uiso 1 1 calc R . .
H16J H 0.2183 0.8691 0.6732 0.027 Uiso 1 1 calc R . .
C166 C 0.20550(17) 0.91440(11) 0.81540(10) 0.0280(2) Uani 1 1 d . . .
H16K H 0.1527 0.8872 0.8744 0.042 Uiso 1 1 calc R . .
H16L H 0.1433 0.9952 0.8017 0.042 Uiso 1 1 calc R . .
H16M H 0.3295 0.9138 0.8219 0.042 Uiso 1 1 calc R . .
C1 C 0.37677(13) 0.83484(8) 0.27630(7) 0.01496(15) Uani 1 1 d . . .
C2 C 0.51022(12) 0.73407(9) 0.24439(7) 0.01632(16) Uani 1 1 d . . .
H2 H 0.6043 0.7049 0.2825 0.02 Uiso 1 1 calc R . .
C3 C 0.50427(13) 0.67790(9) 0.15798(7) 0.01779(17) Uani 1 1 d . . .
H3 H 0.5932 0.6106 0.1389 0.021 Uiso 1 1 calc R . .
C4 C 0.36577(13) 0.72083(9) 0.09818(7) 0.01662(16) Uani 1 1 d . . .
C5 C 0.23664(13) 0.82151(9) 0.12828(7) 0.01660(16) Uani 1 1 d . . .
H5 H 0.1449 0.8522 0.0891 0.02 Uiso 1 1 calc R . .
C6 C 0.24137(13) 0.87831(8) 0.21688(7) 0.01580(15) Uani 1 1 d . . .
H6 H 0.1527 0.9458 0.2358 0.019 Uiso 1 1 calc R . .
C7 C 0.38061(14) 0.88632(9) 0.37317(7) 0.01761(16) Uani 1 1 d . . .
H7 H 0.4338 0.82 0.4147 0.021 Uiso 1 1 calc R . .
C8 C 0.50465(16) 0.97363(11) 0.36360(8) 0.0235(2) Uani 1 1 d . . .
H8A H 0.6208 0.9323 0.3366 0.035 Uiso 1 1 calc R . .
H8B H 0.515 1.0052 0.4261 0.035 Uiso 1 1 calc RD . .
H8C H 0.4571 1.039 0.322 0.035 Uiso 1 1 calc R . .
C9 C 0.19889(16) 0.94262(10) 0.41931(8) 0.0230(2) Uani 1 1 d . . .
H9A H 0.1493 1.014 0.3844 0.034 Uiso 1 1 calc R . .
H9B H 0.2089 0.964 0.4849 0.034 Uiso 1 1 calc R . .
H9C H 0.1219 0.886 0.4183 0.034 Uiso 1 1 calc R . .
C10 C 0.35287(16) 0.65430(11) 0.00995(8) 0.0242(2) Uani 1 1 d . . .
H10A H 0.2408 0.6874 -0.0163 0.036 Uiso 1 1 calc R . .
H10B H 0.3593 0.5704 0.0251 0.036 Uiso 1 1 calc R . .
H10C H 0.45 0.6615 -0.0365 0.036 Uiso 1 1 calc R . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 O15 2.0835(7) . ?
Ru1 O16 2.1024(7) . ?
Ru1 C6 2.1624(9) . ?
Ru1 C2 2.1650(9) . ?
Ru1 C5 2.1652(10) . ?
Ru1 C3 2.1660(10) . ?
Ru1 C1 2.1696(9) . ?
Ru1 C4 2.1798(9) . ?
Ru1 Cl1 2.3968(3) . ?
N11 C15 1.3692(12) . ?
N11 N12 1.3946(11) . ?
N11 C111 1.4171(12) . ?
C111 C116 1.3949(13) . ?
C111 C112 1.3967(13) . ?
C112 C113 1.3944(14) . ?
C112 H112 0.95 . ?
C113 C114 1.3920(15) . ?
C113 H113 0.95 . ?
C114 C115 1.3895(15) . ?
C114 H114 0.95 . ?
C115 C116 1.3944(14) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
N12 C13 1.3171(12) . ?
C13 C14 1.4422(13) . ?
C13 C131 1.4925(13) . ?
C131 H13A 0.98 . ?
C131 H13B 0.98 . ?
C131 H13C 0.98 . ?
C14 C16 1.4166(12) . ?
C14 C15 1.4278(12) . ?
C15 O15 1.2732(11) . ?
C16 O16 1.2646(11) . ?
C16 C161 1.5127(13) . ?
C161 C162 1.5270(13) . ?
C161 H16A 0.99 . ?
C161 H16B 0.99 . ?
C162 C163 1.5278(14) . ?
C162 H16C 0.99 . ?
C162 H16D 0.99 . ?
C163 C164 1.5312(15) . ?
C163 H16E 0.99 . ?
C163 H16F 0.99 . ?
C164 C165 1.5262(16) . ?
C164 H16G 0.99 . ?
C164 H16H 0.99 . ?
C165 C166 1.5328(16) . ?
C165 H16I 0.99 . ?
C165 H16J 0.99 . ?
C166 H16K 0.98 . ?
C166 H16L 0.98 . ?
C166 H16M 0.98 . ?
C1 C6 1.4123(14) . ?
C1 C2 1.4362(14) . ?
C1 C7 1.5104(14) . ?
C2 C3 1.4038(15) . ?
C2 H2 0.95 . ?
C3 C4 1.4325(15) . ?
C3 H3 0.95 . ?
C4 C5 1.4113(15) . ?
C4 C10 1.4996(15) . ?
C5 C6 1.4330(14) . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?
C7 C9 1.5264(16) . ?
C7 C8 1.5383(15) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?

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
O15 Ru1 O16 89.23(3) . . ?
O15 Ru1 C6 154.70(3) . . ?
O16 Ru1 C6 115.75(3) . . ?
O15 Ru1 C2 117.88(4) . . ?
O16 Ru1 C2 90.05(3) . . ?
C6 Ru1 C2 68.72(4) . . ?
O15 Ru1 C5 116.18(3) . . ?
O16 Ru1 C5 154.37(3) . . ?
C6 Ru1 C5 38.67(4) . . ?
C2 Ru1 C5 81.14(4) . . ?
O15 Ru1 C3 90.69(3) . . ?
O16 Ru1 C3 117.13(3) . . ?
C6 Ru1 C3 81.64(4) . . ?
C2 Ru1 C3 37.83(4) . . ?
C5 Ru1 C3 68.55(4) . . ?
O15 Ru1 C1 156.46(3) . . ?
O16 Ru1 C1 88.60(3) . . ?
C6 Ru1 C1 38.05(4) . . ?
C2 Ru1 C1 38.70(4) . . ?
C5 Ru1 C1 69.50(4) . . ?
C3 Ru1 C1 69.62(4) . . ?
O15 Ru1 C4 89.42(3) . . ?
O16 Ru1 C4 155.56(3) . . ?
C6 Ru1 C4 69.60(4) . . ?
C2 Ru1 C4 69.16(4) . . ?
C5 Ru1 C4 37.91(4) . . ?
C3 Ru1 C4 38.49(4) . . ?
C1 Ru1 C4 83.01(4) . . ?
O15 Ru1 Cl1 85.07(2) . . ?
O16 Ru1 Cl1 85.28(2) . . ?
C6 Ru1 Cl1 92.70(3) . . ?
C2 Ru1 Cl1 156.56(3) . . ?
C5 Ru1 Cl1 93.27(3) . . ?
C3 Ru1 Cl1 157.18(3) . . ?
C1 Ru1 Cl1 118.08(3) . . ?
C4 Ru1 Cl1 118.90(3) . . ?
C15 N11 N12 112.19(7) . . ?
C15 N11 C111 128.58(8) . . ?
N12 N11 C111 119.14(7) . . ?
C116 C111 C112 120.41(8) . . ?
C116 C111 N11 118.98(8) . . ?
C112 C111 N11 120.61(8) . . ?
C113 C112 C111 119.16(9) . . ?
C113 C112 H112 120.4 . . ?
C111 C112 H112 120.4 . . ?
C114 C113 C112 120.86(9) . . ?
C114 C113 H113 119.6 . . ?
C112 C113 H113 119.6 . . ?
C115 C114 C113 119.44(9) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C116 120.53(9) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C115 C116 C111 119.59(9) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C13 N12 N11 105.83(7) . . ?
N12 C13 C14 111.65(8) . . ?
N12 C13 C131 118.40(8) . . ?
C14 C13 C131 129.95(8) . . ?
C13 C131 H13A 109.5 . . ?
C13 C131 H13B 109.5 . . ?
H13A C131 H13B 109.5 . . ?
C13 C131 H13C 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C16 C14 C15 124.13(8) . . ?
C16 C14 C13 131.08(8) . . ?
C15 C14 C13 104.62(7) . . ?
O15 C15 N11 122.02(8) . . ?
O15 C15 C14 132.23(8) . . ?
N11 C15 C14 105.69(8) . . ?
C15 O15 Ru1 121.37(6) . . ?
O16 C16 C14 122.98(8) . . ?
O16 C16 C161 116.31(8) . . ?
C14 C16 C161 120.71(8) . . ?
C16 O16 Ru1 129.43(6) . . ?
C16 C161 C162 116.30(8) . . ?
C16 C161 H16A 108.2 . . ?
C162 C161 H16A 108.2 . . ?
C16 C161 H16B 108.2 . . ?
C162 C161 H16B 108.2 . . ?
H16A C161 H16B 107.4 . . ?
C161 C162 C163 110.00(8) . . ?
C161 C162 H16C 109.7 . . ?
C163 C162 H16C 109.7 . . ?
C161 C162 H16D 109.7 . . ?
C163 C162 H16D 109.7 . . ?
H16C C162 H16D 108.2 . . ?
C162 C163 C164 115.13(9) . . ?
C162 C163 H16E 108.5 . . ?
C164 C163 H16E 108.5 . . ?
C162 C163 H16F 108.5 . . ?
C164 C163 H16F 108.5 . . ?
H16E C163 H16F 107.5 . . ?
C165 C164 C163 115.48(9) . . ?
C165 C164 H16G 108.4 . . ?
C163 C164 H16G 108.4 . . ?
C165 C164 H16H 108.4 . . ?
C163 C164 H16H 108.4 . . ?
H16G C164 H16H 107.5 . . ?
C164 C165 C166 111.74(10) . . ?
C164 C165 H16I 109.3 . . ?
C166 C165 H16I 109.3 . . ?
C164 C165 H16J 109.3 . . ?
C166 C165 H16J 109.3 . . ?
H16I C165 H16J 107.9 . . ?
C165 C166 H16K 109.5 . . ?
C165 C166 H16L 109.5 . . ?
H16K C166 H16L 109.5 . . ?
C165 C166 H16M 109.5 . . ?
H16K C166 H16M 109.5 . . ?
H16L C166 H16M 109.5 . . ?
C6 C1 C2 118.06(9) . . ?
C6 C1 C7 122.50(9) . . ?
C2 C1 C7 119.37(9) . . ?
C6 C1 Ru1 70.70(5) . . ?
C2 C1 Ru1 70.48(5) . . ?
C7 C1 Ru1 127.55(7) . . ?
C3 C2 C1 121.25(9) . . ?
C3 C2 Ru1 71.13(6) . . ?
C1 C2 Ru1 70.82(5) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
Ru1 C2 H2 131.6 . . ?
C2 C3 C4 120.79(9) . . ?
C2 C3 Ru1 71.05(5) . . ?
C4 C3 Ru1 71.28(5) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
Ru1 C3 H3 130.8 . . ?
C5 C4 C3 118.11(9) . . ?
C5 C4 C10 121.54(10) . . ?
C3 C4 C10 120.19(10) . . ?
C5 C4 Ru1 70.49(6) . . ?
C3 C4 Ru1 70.24(5) . . ?
C10 C4 Ru1 126.96(7) . . ?
C4 C5 C6 121.22(9) . . ?
C4 C5 Ru1 71.61(6) . . ?
C6 C5 Ru1 70.56(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
Ru1 C5 H5 131.3 . . ?
C1 C6 C5 120.54(9) . . ?
C1 C6 Ru1 71.25(5) . . ?
C5 C6 Ru1 70.77(5) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
Ru1 C6 H6 131 . . ?
C1 C7 C9 113.59(9) . . ?
C1 C7 C8 107.57(9) . . ?
C9 C7 C8 112.68(9) . . ?
C1 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
#===END
