# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_2M255
_database_code_depnum_ccdc_archive 'CCDC 843881'
_audit_update_record             
;
2013-06-15 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H20 Cl2 N2 O6 Ru S2, 3(H2 O)'
_chemical_formula_sum            'C16 H26 Cl2 N2 O9 Ru S2'
_chemical_formula_weight         626.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P 21/c        '
_symmetry_space_group_name_Hall  '-P 2ybc '
_symmetry_cell_setting           Monoclinic

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

_cell_length_a                   13.794(2)
_cell_length_b                   12.924(2)
_cell_length_c                   14.1348(15)
_cell_angle_alpha                90
_cell_angle_beta                 114.513(7)
_cell_angle_gamma                90
_cell_volume                     2292.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    95.0(5)
_cell_measurement_reflns_used    5236
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      30.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7620
_exptl_absorpt_correction_T_max  0.8937
_exptl_absorpt_process_details   'HKL Scalepack (Otwinowski & Minor 1997)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      95.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_method       ' ω and φ scans '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24867
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         30.5
_reflns_number_total             6251
_reflns_number_gt                5099
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SIR97 (Altomare  et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0377P)²+10.3934P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0016(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6251
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1064
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25962(2) 0.59921(2) 0.58564(2) 0.02070(9) Uani 1 1 d . . .
Cl1 Cl 0.32955(9) 0.62805(7) 0.45706(7) 0.0319(2) Uani 1 1 d . . .
Cl2 Cl 0.08002(8) 0.61757(7) 0.45115(7) 0.0323(2) Uani 1 1 d . . .
S1 S 0.42092(8) 0.58982(8) 0.71583(7) 0.0271(2) Uani 1 1 d . . .
S2 S 0.25659(10) 0.42622(7) 0.54923(9) 0.0345(2) Uani 1 1 d . . .
O1 O 0.1140(3) 0.3379(2) 0.8210(2) 0.0417(8) Uani 1 1 d . . .
O2 O 0.0542(3) 0.4412(3) 0.9116(3) 0.0397(7) Uani 1 1 d . . .
H2O H 0.0516 0.3858 0.9417 0.060 Uiso 1 1 calc R . .
O3 O 0.3543(3) 0.9901(2) 0.4834(2) 0.0346(7) Uani 1 1 d . . .
H3O H 0.3714 1.0410 0.4565 0.052 Uiso 1 1 calc R . .
O4 O 0.3038(2) 1.1138(2) 0.5643(2) 0.0314(6) Uani 1 1 d . . .
O5 O 0.4607(3) 0.4856(2) 0.7606(2) 0.0417(8) Uani 1 1 d . . .
O6 O 0.2344(3) 0.3503(2) 0.6168(3) 0.0486(9) Uani 1 1 d . . .
N1 N 0.1879(2) 0.5968(2) 0.6889(2) 0.0201(6) Uani 1 1 d . . .
N2 N 0.2496(2) 0.7572(2) 0.6119(2) 0.0204(6) Uani 1 1 d . . .
C1 C 0.1604(3) 0.5129(3) 0.7276(3) 0.0234(7) Uani 1 1 d . . .
H1 H 0.1755 0.4465 0.7084 0.028 Uiso 1 1 calc R . .
C2 C 0.1105(3) 0.5195(3) 0.7951(3) 0.0237(7) Uani 1 1 d . . .
C3 C 0.0845(3) 0.6160(3) 0.8209(3) 0.0275(8) Uani 1 1 d . . .
H3 H 0.0491 0.6222 0.8657 0.033 Uiso 1 1 calc R . .
C4 C 0.1112(3) 0.7027(3) 0.7799(3) 0.0268(8) Uani 1 1 d . . .
H4 H 0.0937 0.7696 0.7959 0.032 Uiso 1 1 calc R . .
C5 C 0.1636(3) 0.6920(3) 0.7154(3) 0.0218(7) Uani 1 1 d . . .
C6 C 0.1989(3) 0.7808(3) 0.6738(3) 0.0209(7) Uani 1 1 d . . .
C7 C 0.1857(3) 0.8831(3) 0.6980(3) 0.0255(7) Uani 1 1 d . . .
H7 H 0.1518 0.8981 0.7427 0.031 Uiso 1 1 calc R . .
C8 C 0.2227(3) 0.9622(3) 0.6559(3) 0.0275(8) Uani 1 1 d . . .
H8 H 0.2135 1.0324 0.6705 0.033 Uiso 1 1 calc R . .
C9 C 0.2730(3) 0.9383(3) 0.5924(3) 0.0240(7) Uani 1 1 d . . .
C10 C 0.2851(3) 0.8344(3) 0.5715(3) 0.0234(7) Uani 1 1 d . . .
H10 H 0.3195 0.8182 0.5275 0.028 Uiso 1 1 calc R . .
C11 C 0.0928(3) 0.4225(3) 0.8431(3) 0.0303(8) Uani 1 1 d . . .
C12 C 0.3120(3) 1.0234(3) 0.5458(3) 0.0264(8) Uani 1 1 d . . .
C13 C 0.4309(4) 0.6674(3) 0.8246(3) 0.0391(10) Uani 1 1 d . . .
H13A H 0.3841 0.6390 0.8548 0.059 Uiso 1 1 calc R . .
H13B H 0.4093 0.7386 0.8014 0.059 Uiso 1 1 calc R . .
H13C H 0.5047 0.6671 0.8771 0.059 Uiso 1 1 calc R . .
C14 C 0.5224(4) 0.6438(6) 0.6869(5) 0.071(2) Uani 1 1 d . . .
H14A H 0.5907 0.6376 0.7477 0.106 Uiso 1 1 calc R . .
H14B H 0.5069 0.7170 0.6690 0.106 Uiso 1 1 calc R . .
H14C H 0.5262 0.6069 0.6280 0.106 Uiso 1 1 calc R . .
C15 C 0.3723(4) 0.3805(3) 0.5363(4) 0.0427(11) Uani 1 1 d . . .
H15A H 0.4346 0.3887 0.6027 0.064 Uiso 1 1 calc R . .
H15B H 0.3829 0.4205 0.4824 0.064 Uiso 1 1 calc R . .
H15C H 0.3632 0.3073 0.5168 0.064 Uiso 1 1 calc R . .
C16 C 0.1570(5) 0.3981(4) 0.4196(4) 0.0610(17) Uani 1 1 d . . .
H16A H 0.1567 0.3237 0.4061 0.092 Uiso 1 1 calc R . .
H16B H 0.1738 0.4363 0.3684 0.092 Uiso 1 1 calc R . .
H16C H 0.0866 0.4191 0.4143 0.092 Uiso 1 1 calc R . .
O7 O 0.4091(4) 1.1333(3) 0.3913(3) 0.0619(12) Uani 1 1 d . . .
H71 H 0.341(6) 1.151(6) 0.362(6) 0.093 Uiso 1 1 d . . .
H72 H 0.423(6) 1.097(6) 0.349(6) 0.093 Uiso 1 1 d . . .
O8 O 0.0645(4) 0.2943(3) 1.0377(3) 0.0620(11) Uani 1 1 d . . .
O9 O 0.2557(6) 1.2750(4) 0.2772(6) 0.112(2) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.075(3) . ?
Ru1 N2 2.090(3) . ?
Ru1 S1 2.2257(10) . ?
Ru1 S2 2.2908(10) . ?
Ru1 Cl1 2.4139(10) . ?
Ru1 Cl2 2.4289(11) . ?
S1 O5 1.493(3) . ?
S1 C14 1.757(5) . ?
S1 C13 1.793(4) . ?
S2 O6 1.488(3) . ?
S2 C15 1.781(5) . ?
S2 C16 1.813(5) . ?
O1 C11 1.206(5) . ?
O2 C11 1.307(5) . ?
O2 H2O 0.8400 . ?
O3 C12 1.317(5) . ?
O3 H3O 0.8400 . ?
O4 C12 1.213(4) . ?
N1 C1 1.338(4) . ?
N1 C5 1.368(4) . ?
N2 C10 1.340(5) . ?
N2 C6 1.360(5) . ?
C1 C2 1.390(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(5) . ?
C2 C11 1.493(5) . ?
C3 C4 1.381(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.463(5) . ?
C6 C7 1.397(5) . ?
C7 C8 1.383(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(5) . ?
C9 C12 1.492(5) . ?
C10 H10 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O7 H71 0.89(8) . ?
O7 H72 0.84(8) . ?

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 Ru1 N2 78.68(12) . . ?
N1 Ru1 S1 91.30(8) . . ?
N2 Ru1 S1 91.36(8) . . ?
N1 Ru1 S2 99.99(8) . . ?
N2 Ru1 S2 175.53(9) . . ?
S1 Ru1 S2 92.94(4) . . ?
N1 Ru1 Cl1 171.00(8) . . ?
N2 Ru1 Cl1 93.43(9) . . ?
S1 Ru1 Cl1 93.22(4) . . ?
S2 Ru1 Cl1 87.55(4) . . ?
N1 Ru1 Cl2 85.56(8) . . ?
N2 Ru1 Cl2 85.54(8) . . ?
S1 Ru1 Cl2 175.96(4) . . ?
S2 Ru1 Cl2 90.11(4) . . ?
Cl1 Ru1 Cl2 89.55(4) . . ?
O5 S1 C14 105.6(3) . . ?
O5 S1 C13 104.9(2) . . ?
C14 S1 C13 101.1(3) . . ?
O5 S1 Ru1 117.75(14) . . ?
C14 S1 Ru1 113.94(18) . . ?
C13 S1 Ru1 111.91(15) . . ?
O6 S2 C15 106.2(2) . . ?
O6 S2 C16 104.2(3) . . ?
C15 S2 C16 99.5(3) . . ?
O6 S2 Ru1 119.27(14) . . ?
C15 S2 Ru1 114.38(16) . . ?
C16 S2 Ru1 110.99(17) . . ?
C11 O2 H2O 109.5 . . ?
C12 O3 H3O 109.5 . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Ru1 126.8(2) . . ?
C5 N1 Ru1 114.9(2) . . ?
C10 N2 C6 118.9(3) . . ?
C10 N2 Ru1 126.1(3) . . ?
C6 N2 Ru1 115.0(2) . . ?
N1 C1 C2 122.5(3) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 C11 121.7(3) . . ?
C1 C2 C11 118.8(3) . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.8(3) . . ?
C4 C5 C6 122.6(3) . . ?
N2 C6 C7 121.6(3) . . ?
N2 C6 C5 115.4(3) . . ?
C7 C6 C5 123.0(3) . . ?
C8 C7 C6 119.1(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 C12 119.5(3) . . ?
C10 C9 C12 121.2(4) . . ?
N2 C10 C9 121.9(4) . . ?
N2 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
O1 C11 O2 125.2(4) . . ?
O1 C11 C2 122.7(4) . . ?
O2 C11 C2 112.1(4) . . ?
O4 C12 O3 124.5(4) . . ?
O4 C12 C9 122.2(4) . . ?
O3 C12 C9 113.3(3) . . ?
S1 C13 H13A 109.5 . . ?
S1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
S1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
S2 C15 H15A 109.5 . . ?
S2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
S2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
S2 C16 H16A 109.5 . . ?
S2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
S2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H71 O7 H72 109(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2O O8 0.84 1.75 2.566(5) 162.6 .
O3 H3O O7 0.84 1.71 2.550(5) 172.6 .
O7 H71 O9 0.89(8) 2.05(8) 2.757(9) 136(7) .
O7 H72 O5 0.84(8) 1.88(8) 2.715(5) 177(8) 4_575

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.795
_refine_diff_density_min         -1.317
_refine_diff_density_rms         0.120
# END OF CIF
####################################################################### 
# 
# 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_[Ru(C10H8N2(DMSO)2Cl2]
_database_code_depnum_ccdc_archive 'CCDC 869937'
_audit_update_record             
;
2012-03-02 deposited with the CCDC.
2017-02-27 downloaded from the CCDC.
;
#TrackingRef '[Ru(C10H8N2)(DMSO)2Cl2].cif'


_audit_creation_date             2012-03-01
_audit_creation_method           
;
Olex2 1.1
(compiled Nov 1 2011 20:42:30, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C14 H20 Cl2 N2 O2 Ru S2'
_chemical_formula_sum            'C14 H20 Cl2 N2 O2 Ru S2'
_chemical_formula_weight         484.41
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 S O2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z'

_cell_length_a                   27.7264(7)
_cell_length_b                   7.7631(3)
_cell_length_c                   16.5025(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3552.1(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.6610
_cell_measurement_theta_min      2.5695
_exptl_absorpt_coefficient_mu    1.427
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dull whitish pink'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   whitish
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.812
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.4681
_exptl_crystal_size_mid          0.3643
_exptl_crystal_size_min          0.2563
_exptl_special_details           
;
?
;
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            52055
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.62
_diffrn_ambient_temperature      393.15
_diffrn_detector_area_resol_mean 16.1511
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
1 omega -99.00 8.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -19.0000 60.0000 107

#__ type_ start__ end____ width___ exp.time_
2 omega -41.00 42.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 57.0000 -120.0000 83

#__ type_ start__ end____ width___ exp.time_
3 omega -84.00 -47.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -179.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
4 omega 71.00 100.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 179.0000 0.0000 29

#__ type_ start__ end____ width___ exp.time_
5 omega -96.00 4.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -77.0000 0.0000 100

#__ type_ start__ end____ width___ exp.time_
6 omega -99.00 18.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -19.0000 -150.0000 117

#__ type_ start__ end____ width___ exp.time_
7 omega -95.00 -5.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 -57.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
8 omega -3.00 69.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 -100.0000 0.0000 72

#__ type_ start__ end____ width___ exp.time_
9 omega 56.00 103.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 179.0000 -120.0000 47

#__ type_ start__ end____ width___ exp.time_
10 omega 53.00 103.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- 26.9679 -179.0000 150.0000 50

#__ type_ start__ end____ width___ exp.time_
11 omega -103.00 -39.00 1.0000 10.2700
omega____ theta____ kappa____ phi______ frames
- -26.3429 179.0000 90.0000 64
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0710369625
_diffrn_orient_matrix_UB_12      -0.0195477419
_diffrn_orient_matrix_UB_13      -0.0111128846
_diffrn_orient_matrix_UB_21      0.0566892981
_diffrn_orient_matrix_UB_22      0.0188846446
_diffrn_orient_matrix_UB_23      0.0166153478
_diffrn_orient_matrix_UB_31      -0.0095569045
_diffrn_orient_matrix_UB_32      -0.0332801234
_diffrn_orient_matrix_UB_33      0.0159556722
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7946
_reflns_number_total             8137
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
olex2.refine (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.499
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.115
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr.
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0314P)²+4.6821P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0743
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
Ru1A Ru 0.004541(10) 0.92482(4) -0.003557(19) 0.01139(7) Uani 1 1 d . . .
S1A S 0.03762(3) 0.80686(12) 0.10667(5) 0.01283(18) Uani 1 1 d . . .
S2A S -0.02476(4) 1.15498(13) 0.06785(6) 0.0162(2) Uani 1 1 d . . .
Cl1A Cl -0.07295(3) 0.78691(13) 0.01640(6) 0.0199(2) Uani 1 1 d . . .
Ru1B Ru 0.247350(10) 0.61132(4) 0.18691(2) 0.01086(7) Uani 1 1 d . . .
S1B S 0.21646(3) 0.72241(12) 0.07315(6) 0.01298(18) Uani 1 1 d . . .
Cl1B Cl 0.32319(3) 0.76215(12) 0.17133(6) 0.0178(2) Uani 1 1 d . . .
Cl2A Cl -0.02460(4) 1.04154(13) -0.13118(6) 0.0180(2) Uani 1 1 d . . .
O1B O 0.18852(11) 0.6013(4) 0.02255(18) 0.0199(6) Uani 1 1 d . . .
O1A O 0.06564(11) 0.9261(4) 0.15896(17) 0.0186(6) Uani 1 1 d . . .
N2A N 0.07177(12) 1.0209(4) -0.0357(2) 0.0109(6) Uani 1 1 d . . .
N1A N 0.03138(11) 0.7280(4) -0.07683(19) 0.0124(6) Uani 1 1 d . . .
C6A C 0.09177(14) 1.1698(5) -0.0102(3) 0.0144(7) Uani 1 1 d . . .
H6A H 0.0756 1.2338 0.0307 0.017 Uiso 1 1 calc R . .
C11A C 0.07666(15) 0.6317(5) 0.0807(3) 0.0175(8) Uani 1 1 d . . .
H11D H 0.0577 0.5390 0.0560 0.026 Uiso 1 1 calc R . .
H11E H 0.0926 0.5887 0.1297 0.026 Uiso 1 1 calc R . .
H11F H 0.1011 0.6717 0.0421 0.026 Uiso 1 1 calc R . .
C10A C 0.09567(14) 0.9289(5) -0.0927(2) 0.0144(8) Uani 1 1 d . . .
C1A C 0.00971(15) 0.5761(5) -0.0888(3) 0.0177(8) Uani 1 1 d . . .
H1A H -0.0206 0.5545 -0.0638 0.021 Uiso 1 1 calc R . .
C12A C -0.00182(16) 0.6876(6) 0.1716(3) 0.0208(9) Uani 1 1 d . . .
H12D H 0.0171 0.6303 0.2139 0.031 Uiso 1 1 calc R . .
H12E H -0.0191 0.6009 0.1398 0.031 Uiso 1 1 calc R . .
H12F H -0.0251 0.7662 0.1968 0.031 Uiso 1 1 calc R . .
C12B C 0.25638(16) 0.8352(6) 0.0068(3) 0.0228(9) Uani 1 1 d . . .
H12A H 0.2812 0.7560 -0.0131 0.034 Uiso 1 1 calc R . .
H12B H 0.2717 0.9302 0.0362 0.034 Uiso 1 1 calc R . .
H12C H 0.2381 0.8813 -0.0392 0.034 Uiso 1 1 calc R . .
C5A C 0.07422(14) 0.7605(5) -0.1134(2) 0.0144(8) Uani 1 1 d . . .
C11B C 0.17801(15) 0.9007(5) 0.0952(3) 0.0186(8) Uani 1 1 d . . .
H11A H 0.1538 0.8660 0.1353 0.028 Uiso 1 1 calc R . .
H11B H 0.1618 0.9382 0.0454 0.028 Uiso 1 1 calc R . .
H11C H 0.1973 0.9958 0.1170 0.028 Uiso 1 1 calc R . .
S2B S 0.28141(4) 0.38090(13) 0.12197(6) 0.0175(2) Uani 1 1 d . . .
N2B N 0.21667(12) 0.8040(4) 0.25875(19) 0.0125(6) Uani 1 1 d . . .
C9A C 0.13873(16) 0.9873(6) -0.1269(3) 0.0183(9) Uani 1 1 d . . .
H9A H 0.1545 0.9215 -0.1676 0.022 Uiso 1 1 calc R . .
C8A C 0.15824(15) 1.1421(5) -0.1009(3) 0.0192(8) Uani 1 1 d . . .
H8A H 0.1873 1.1846 -0.1239 0.023 Uiso 1 1 calc R . .
N1B N 0.18044(12) 0.5037(4) 0.2133(2) 0.0125(7) Uani 1 1 d . . .
C3A C 0.07409(17) 0.4824(5) -0.1728(3) 0.0201(9) Uani 1 1 d . . .
H3A H 0.0888 0.3965 -0.2056 0.024 Uiso 1 1 calc R . .
C2A C 0.03018(16) 0.4506(6) -0.1365(3) 0.0210(9) Uani 1 1 d . . .
H2A H 0.0143 0.3434 -0.1443 0.025 Uiso 1 1 calc R . .
C7A C 0.13467(15) 1.2338(5) -0.0407(3) 0.0180(8) Uani 1 1 d . . .
H7A H 0.1477 1.3387 -0.0208 0.022 Uiso 1 1 calc R . .
C3B C 0.09499(16) 0.3675(6) 0.2733(3) 0.0233(9) Uani 1 1 d . . .
H3B H 0.0668 0.3176 0.2961 0.028 Uiso 1 1 calc R . .
C14B C 0.11182(16) 0.5230(6) 0.3008(3) 0.0208(9) Uani 1 1 d . . .
H14B H 0.0943 0.5842 0.3411 0.025 Uiso 1 1 calc R . .
C5B C 0.15450(14) 0.5919(5) 0.2701(3) 0.0153(8) Uani 1 1 d . . .
C14A C 0.09661(16) 0.6387(6) -0.1615(3) 0.0203(9) Uani 1 1 d . . .
H14A H 0.1268 0.6622 -0.1862 0.024 Uiso 1 1 calc R . .
C10B C 0.17349(14) 0.7607(5) 0.2933(2) 0.0152(8) Uani 1 1 d . . .
O3B O 0.25374(12) 0.2188(4) 0.1146(2) 0.0316(8) Uani 1 1 d . . .
C1B C 0.16224(14) 0.3565(5) 0.1835(3) 0.0161(7) Uani 1 1 d . . .
H1B H 0.1792 0.2993 0.1413 0.019 Uiso 1 1 calc R . .
C1CB C 0.33675(16) 0.3224(6) 0.1685(3) 0.0242(10) Uani 1 1 d . . .
H1CA H 0.3583 0.4225 0.1697 0.036 Uiso 1 1 calc R . .
H1CB H 0.3519 0.2294 0.1374 0.036 Uiso 1 1 calc R . .
H1CC H 0.3306 0.2830 0.2239 0.036 Uiso 1 1 calc R . .
C8B C 0.16880(16) 1.0365(6) 0.3573(3) 0.0205(9) Uani 1 1 d . . .
H8B H 0.1522 1.1166 0.3907 0.025 Uiso 1 1 calc R . .
C6B C 0.23495(15) 0.9599(5) 0.2747(3) 0.0167(8) Uani 1 1 d . . .
H6B H 0.2650 0.9897 0.2509 0.020 Uiso 1 1 calc R . .
C7B C 0.21282(16) 1.0796(5) 0.3236(3) 0.0201(9) Uani 1 1 d . . .
H7B H 0.2273 1.1883 0.3339 0.024 Uiso 1 1 calc R . .
C2B C 0.11955(15) 0.2846(5) 0.2120(3) 0.0191(8) Uani 1 1 d . . .
H2B H 0.1075 0.1802 0.1897 0.023 Uiso 1 1 calc R . .
C9B C 0.14916(15) 0.8772(6) 0.3423(3) 0.0187(8) Uani 1 1 d . . .
H9B H 0.1190 0.8468 0.3654 0.022 Uiso 1 1 calc R . .
Cl2B Cl 0.27385(4) 0.49793(13) 0.31682(6) 0.0173(2) Uani 1 1 d . . .
C1BB C 0.30376(17) 0.4260(6) 0.0226(3) 0.0260(10) Uani 1 1 d . . .
H1BA H 0.2766 0.4487 -0.0140 0.039 Uiso 1 1 calc R . .
H1BB H 0.3221 0.3267 0.0026 0.039 Uiso 1 1 calc R . .
H1BC H 0.3248 0.5273 0.0245 0.039 Uiso 1 1 calc R . .
O3A O 0.00589(11) 1.3107(4) 0.0780(2) 0.0281(7) Uani 1 1 d . . .
C1BA C -0.04632(17) 1.1054(6) 0.1674(3) 0.0234(10) Uani 1 1 d . . .
H1BD H -0.0617 1.2076 0.1908 0.035 Uiso 1 1 calc R . .
H1BE H -0.0192 1.0700 0.2017 0.035 Uiso 1 1 calc R . .
H1BF H -0.0699 1.0115 0.1642 0.035 Uiso 1 1 calc R . .
C1CA C -0.07943(15) 1.2314(5) 0.0245(3) 0.0204(9) Uani 1 1 d . . .
H1CD H -0.0914 1.3293 0.0562 0.031 Uiso 1 1 calc R . .
H1CE H -0.1035 1.1390 0.0248 0.031 Uiso 1 1 calc R . .
H1CF H -0.0735 1.2682 -0.0314 0.031 Uiso 1 1 calc R . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1A S1A 2.2334(10) . ?
Ru1A S2A 2.2894(10) . ?
Ru1A Cl1A 2.4230(10) . ?
Ru1A Cl2A 2.4311(10) . ?
Ru1A N2A 2.077(3) . ?
Ru1A N1A 2.085(3) . ?
S1A O1A 1.485(3) . ?
S1A C11A 1.790(4) . ?
S1A C12A 1.790(4) . ?
S2A O3A 1.487(3) . ?
S2A C1BA 1.790(4) . ?
S2A C1CA 1.778(4) . ?
Ru1B S1B 2.2364(10) . ?
Ru1B Cl1B 2.4205(10) . ?
Ru1B S2B 2.2891(10) . ?
Ru1B N2B 2.090(3) . ?
Ru1B N1B 2.081(3) . ?
Ru1B Cl2B 2.4312(10) . ?
S1B O1B 1.477(3) . ?
S1B C12B 1.787(4) . ?
S1B C11B 1.785(4) . ?
N2A C6A 1.349(5) . ?
N2A C10A 1.355(5) . ?
N1A C1A 1.338(5) . ?
N1A C5A 1.356(5) . ?
C6A C7A 1.384(5) . ?
C10A C5A 1.476(5) . ?
C10A C9A 1.396(6) . ?
C1A C2A 1.375(6) . ?
C5A C14A 1.382(6) . ?
S2B O3B 1.479(3) . ?
S2B C1CB 1.775(4) . ?
S2B C1BB 1.788(5) . ?
N2B C10B 1.368(5) . ?
N2B C6B 1.338(5) . ?
C9A C8A 1.386(6) . ?
C8A C7A 1.385(6) . ?
N1B C5B 1.366(5) . ?
N1B C1B 1.342(5) . ?
C3A C2A 1.379(7) . ?
C3A C14A 1.377(6) . ?
C3B C14B 1.372(6) . ?
C3B C2B 1.378(6) . ?
C14B C5B 1.394(6) . ?
C5B C10B 1.463(6) . ?
C10B C9B 1.388(6) . ?
C1B C2B 1.391(6) . ?
C8B C7B 1.382(6) . ?
C8B C9B 1.374(6) . ?
C6B C7B 1.375(6) . ?

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
S1A Ru1A S2A 92.66(4) . . ?
S1A Ru1A Cl1A 94.14(4) . . ?
S1A Ru1A Cl2A 174.21(4) . . ?
S2A Ru1A Cl1A 87.72(4) . . ?
S2A Ru1A Cl2A 92.12(4) . . ?
Cl1A Ru1A Cl2A 89.29(4) . . ?
N2A Ru1A S1A 89.25(9) . . ?
N2A Ru1A S2A 99.76(9) . . ?
N2A Ru1A Cl1A 171.64(10) . . ?
N2A Ru1A Cl2A 86.74(9) . . ?
N2A Ru1A N1A 78.16(12) . . ?
N1A Ru1A S1A 91.45(9) . . ?
N1A Ru1A S2A 175.36(9) . . ?
N1A Ru1A Cl1A 94.10(9) . . ?
N1A Ru1A Cl2A 83.64(9) . . ?
O1A S1A Ru1A 115.64(12) . . ?
O1A S1A C11A 107.23(18) . . ?
O1A S1A C12A 107.10(19) . . ?
C11A S1A Ru1A 111.37(14) . . ?
C12A S1A Ru1A 116.69(15) . . ?
C12A S1A C11A 96.9(2) . . ?
O3A S2A Ru1A 119.30(13) . . ?
O3A S2A C1BA 105.2(2) . . ?
O3A S2A C1CA 105.1(2) . . ?
C1BA S2A Ru1A 115.04(15) . . ?
C1CA S2A Ru1A 110.84(15) . . ?
C1CA S2A C1BA 99.0(2) . . ?
S1B Ru1B Cl1B 93.27(4) . . ?
S1B Ru1B S2B 93.81(4) . . ?
S1B Ru1B Cl2B 174.60(4) . . ?
Cl1B Ru1B Cl2B 90.36(4) . . ?
S2B Ru1B Cl1B 88.28(4) . . ?
S2B Ru1B Cl2B 90.30(4) . . ?
N2B Ru1B S1B 92.54(9) . . ?
N2B Ru1B Cl1B 93.87(9) . . ?
N2B Ru1B S2B 173.18(9) . . ?
N2B Ru1B Cl2B 83.22(9) . . ?
N1B Ru1B S1B 89.38(10) . . ?
N1B Ru1B Cl1B 172.33(10) . . ?
N1B Ru1B S2B 98.74(9) . . ?
N1B Ru1B N2B 78.81(13) . . ?
N1B Ru1B Cl2B 86.53(10) . . ?
O1B S1B Ru1B 115.47(12) . . ?
O1B S1B C12B 106.9(2) . . ?
O1B S1B C11B 107.20(19) . . ?
C12B S1B Ru1B 117.80(15) . . ?
C11B S1B Ru1B 110.90(14) . . ?
C11B S1B C12B 96.6(2) . . ?
C6A N2A Ru1A 126.7(3) . . ?
C6A N2A C10A 117.9(3) . . ?
C10A N2A Ru1A 115.3(3) . . ?
C1A N1A Ru1A 124.8(3) . . ?
C1A N1A C5A 119.4(3) . . ?
C5A N1A Ru1A 115.8(2) . . ?
N2A C6A C7A 123.2(4) . . ?
N2A C10A C5A 115.5(3) . . ?
N2A C10A C9A 121.8(4) . . ?
C9A C10A C5A 122.6(4) . . ?
N1A C1A C2A 121.6(4) . . ?
N1A C5A C10A 114.5(3) . . ?
N1A C5A C14A 121.5(4) . . ?
C14A C5A C10A 123.9(4) . . ?
O3B S2B Ru1B 119.29(14) . . ?
O3B S2B C1CB 105.4(2) . . ?
O3B S2B C1BB 105.7(2) . . ?
C1CB S2B Ru1B 110.75(15) . . ?
C1CB S2B C1BB 98.5(2) . . ?
C1BB S2B Ru1B 114.80(16) . . ?
C10B N2B Ru1B 114.6(3) . . ?
C6B N2B Ru1B 127.2(3) . . ?
C6B N2B C10B 118.2(4) . . ?
C8A C9A C10A 119.3(4) . . ?
C7A C8A C9A 118.9(4) . . ?
C5B N1B Ru1B 114.3(3) . . ?
C1B N1B Ru1B 126.9(3) . . ?
C1B N1B C5B 118.7(4) . . ?
C14A C3A C2A 119.9(4) . . ?
C1A C2A C3A 119.1(4) . . ?
C6A C7A C8A 118.8(4) . . ?
C14B C3B C2B 119.1(4) . . ?
C3B C14B C5B 120.4(4) . . ?
N1B C5B C14B 120.3(4) . . ?
N1B C5B C10B 116.0(4) . . ?
C14B C5B C10B 123.7(4) . . ?
C3A C14A C5A 118.5(4) . . ?
N2B C10B C5B 115.3(4) . . ?
N2B C10B C9B 120.5(4) . . ?
C9B C10B C5B 124.1(4) . . ?
N1B C1B C2B 122.5(4) . . ?
C9B C8B C7B 119.7(4) . . ?
N2B C6B C7B 123.9(4) . . ?
C6B C7B C8B 117.8(4) . . ?
C3B C2B C1B 118.8(4) . . ?
C8B C9B C10B 119.9(4) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 -3 -32 0.1281 -5.9899 -3.0627 -32.0033 -0.0100 -0.9292 -0.3515
6 3 32 0.1281 5.9899 3.0627 32.0033 0.0100 0.9292 0.3515
1 18 -24 0.1852 0.9877 18.0022 -24.0108 -0.0149 -0.0030 -0.9917
-1 -18 24 0.1852 -0.9877 -18.0022 24.0108 0.0149 0.0030 0.9917
9 -5 -21 0.1821 9.0083 -4.9325 -20.9842 0.9695 0.0689 -0.2568
-9 5 21 0.1821 -9.0083 4.9325 20.9842 -0.9695 -0.0689 0.2568
-1 20 -20 0.1717 -1.0149 19.9871 -20.0149 -0.2404 -0.0126 -0.9748
1 -20 20 0.1717 1.0149 -19.9871 20.0149 0.2404 0.0126 0.9748
-7 18 -1 0.1914 -7.0163 17.9432 -1.0217 -0.8378 -0.0759 -0.5464
7 -18 1 0.1914 7.0163 -17.9432 1.0217 0.8378 0.0759 0.5464
-2 12 -33 0.1444 -2.0045 11.9728 -33.0095 -0.0096 -0.4360 -0.9060
2 -12 33 0.1444 2.0045 -11.9728 33.0095 0.0096 0.4360 0.9060



