# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1472950'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Cl2 N3 Pd S'
_chemical_formula_sum            'C21 H25 Cl2 N3 Pd S'
_chemical_formula_weight         528.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_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                   8.6557(19)
_cell_length_b                   13.346(3)
_cell_length_c                   21.148(5)
_cell_angle_alpha                94.225(5)
_cell_angle_beta                 92.885(4)
_cell_angle_gamma                106.421(5)
_cell_volume                     2330.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1640
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.47

_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.507
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072.0
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.164
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22651
_diffrn_reflns_av_R_equivalents  0.0897
_diffrn_reflns_av_unetI/netI     0.1149
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8190
_reflns_number_gt                6015
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+7.3525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8211
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.0987
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1665
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_restrained_S_all      1.180
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd2 Pd -0.07034(9) -0.05718(6) 0.42333(4) 0.0324(2) Uani 1 1 d . . .
Pd1 Pd -0.02729(9) 0.49804(6) 0.08266(4) 0.0342(2) Uani 1 1 d . . .
Cl4 Cl -0.1689(3) 0.0750(2) 0.39019(13) 0.0472(7) Uani 1 1 d . . .
Cl2 Cl -0.0927(3) 0.6529(2) 0.09752(14) 0.0514(8) Uani 1 1 d . . .
S1 S 0.0448(3) 0.3466(2) 0.07203(13) 0.0432(7) Uani 1 1 d . . .
Cl3 Cl -0.3126(3) -0.1426(2) 0.45901(14) 0.0584(9) Uani 1 1 d . . .
S2 S 0.0363(3) -0.1879(2) 0.45076(12) 0.0388(7) Uani 1 1 d . . .
Cl1 Cl -0.2941(3) 0.4019(2) 0.06874(15) 0.0556(8) Uani 1 1 d . . .
N3 N 0.2105(10) 0.5677(6) 0.0971(4) 0.0316(19) Uani 1 1 d . . .
N2 N 0.2873(10) 0.6626(7) 0.1216(4) 0.043(2) Uani 1 1 d . . .
N6 N 0.1493(9) 0.0063(6) 0.3940(4) 0.0300(19) Uani 1 1 d . . .
N5 N 0.1926(9) 0.0845(7) 0.3582(4) 0.039(2) Uani 1 1 d . . .
N1 N 0.4451(10) 0.6670(7) 0.1273(4) 0.039(2) Uani 1 1 d . . .
C8 C 0.3184(12) 0.5100(8) 0.0867(4) 0.033(2) Uani 1 1 d . . .
N4 N 0.3487(9) 0.0957(6) 0.3492(4) 0.034(2) Uani 1 1 d . . .
C9 C 0.4690(11) 0.5751(7) 0.1068(4) 0.034(2) Uani 1 1 d . . .
H9 H 0.5668 0.5591 0.1064 0.040 Uiso 1 1 calc R . .
C7 C 0.2565(11) 0.4005(8) 0.0594(5) 0.038(3) Uani 1 1 d . . .
H7A H 0.3181 0.3589 0.0788 0.045 Uiso 1 1 calc R . .
H7B H 0.2704 0.3970 0.0141 0.045 Uiso 1 1 calc R . .
C30 C 0.4037(11) 0.0256(8) 0.3791(5) 0.035(2) Uani 1 1 d . . .
H30 H 0.5073 0.0179 0.3803 0.042 Uiso 1 1 calc R . .
C27 C 0.0090(11) -0.2776(9) 0.3802(5) 0.043(3) Uani 1 1 d . . .
C29 C 0.2711(11) -0.0325(7) 0.4078(4) 0.029(2) Uani 1 1 d . . .
C11 C 0.5759(12) 0.7647(8) 0.2257(5) 0.040(3) Uani 1 1 d . . .
C31 C 0.4346(12) 0.1769(9) 0.3114(5) 0.041(3) Uani 1 1 d . . .
C32 C 0.4208(12) 0.1575(9) 0.2467(5) 0.041(3) Uani 1 1 d . . .
C10 C 0.5649(12) 0.7582(8) 0.1597(5) 0.036(3) Uani 1 1 d . . .
C28 C 0.2492(11) -0.1181(8) 0.4503(4) 0.034(2) Uani 1 1 d . . .
H28A H 0.2921 -0.0890 0.4931 0.040 Uiso 1 1 calc R . .
H28B H 0.3080 -0.1664 0.4358 0.040 Uiso 1 1 calc R . .
C26 C 0.0028(14) -0.2443(10) 0.3191(5) 0.059(3) Uani 1 1 d . . .
H26 H 0.0060 -0.1754 0.3130 0.070 Uiso 1 1 calc R . .
C39 C 0.5233(13) 0.2726(9) 0.3443(6) 0.052(3) Uani 1 1 d . . .
C1 C 0.0470(13) 0.3145(8) 0.1521(5) 0.043(3) Uani 1 1 d . . .
C12 C 0.4678(14) 0.6837(10) 0.2636(5) 0.053(3) Uani 1 1 d . . .
H12 H 0.3733 0.6443 0.2354 0.064 Uiso 1 1 calc R . .
C18 C 0.6619(13) 0.8303(8) 0.1241(5) 0.043(3) Uani 1 1 d . . .
C15 C 0.6936(13) 0.8485(9) 0.2569(6) 0.050(3) Uani 1 1 d . . .
H15 H 0.7059 0.8563 0.3011 0.060 Uiso 1 1 calc R . .
C40 C 0.5257(16) 0.2954(10) 0.4151(6) 0.065(4) Uani 1 1 d . . .
H40 H 0.4814 0.2279 0.4325 0.078 Uiso 1 1 calc R . .
C16 C 0.7932(16) 0.9209(9) 0.2220(7) 0.065(4) Uani 1 1 d . . .
H16 H 0.8743 0.9764 0.2431 0.078 Uiso 1 1 calc R . .
C6 C 0.1711(15) 0.3565(9) 0.1977(6) 0.057(3) Uani 1 1 d . . .
H6 H 0.2634 0.4058 0.1871 0.068 Uiso 1 1 calc R . .
C19 C 0.6381(16) 0.8198(10) 0.0522(6) 0.062(4) Uani 1 1 d . . .
H19 H 0.6010 0.7447 0.0383 0.074 Uiso 1 1 calc R . .
C17 C 0.7740(15) 0.9120(9) 0.1571(7) 0.060(3) Uani 1 1 d . . .
H17 H 0.8396 0.9633 0.1349 0.072 Uiso 1 1 calc R . .
C36 C 0.5055(15) 0.2374(11) 0.2124(6) 0.061(4) Uani 1 1 d . . .
H36 H 0.5020 0.2253 0.1684 0.073 Uiso 1 1 calc R . .
C22 C 0.0086(14) -0.3801(9) 0.3894(6) 0.060(3) Uani 1 1 d . . .
H22 H 0.0181 -0.4009 0.4301 0.072 Uiso 1 1 calc R . .
C25 C -0.0081(17) -0.3171(13) 0.2686(7) 0.081(5) Uani 1 1 d . . .
H25 H -0.0135 -0.2974 0.2274 0.097 Uiso 1 1 calc R . .
C4 C 0.0275(19) 0.2551(13) 0.2753(8) 0.081(5) Uani 1 1 d . . .
H4 H 0.0205 0.2344 0.3164 0.098 Uiso 1 1 calc R . .
C3 C -0.0955(19) 0.2142(12) 0.2307(9) 0.093(5) Uani 1 1 d . . .
H3 H -0.1877 0.1658 0.2422 0.112 Uiso 1 1 calc R . .
C37 C 0.5926(16) 0.3316(11) 0.2405(7) 0.068(4) Uani 1 1 d . . .
H37 H 0.6447 0.3845 0.2161 0.082 Uiso 1 1 calc R . .
C33 C 0.3142(18) 0.0519(10) 0.2143(6) 0.066(4) Uani 1 1 d . . .
H33 H 0.2388 0.0194 0.2450 0.079 Uiso 1 1 calc R . .
C38 C 0.6035(16) 0.3487(10) 0.3059(7) 0.068(4) Uani 1 1 d . . .
H38 H 0.6665 0.4133 0.3251 0.081 Uiso 1 1 calc R . .
C2 C -0.0912(15) 0.2408(10) 0.1683(7) 0.070(4) Uani 1 1 d . . .
H2 H -0.1775 0.2104 0.1385 0.084 Uiso 1 1 calc R . .
C5 C 0.1624(18) 0.3272(11) 0.2592(7) 0.075(4) Uani 1 1 d . . .
H5 H 0.2483 0.3567 0.2894 0.090 Uiso 1 1 calc R . .
C24 C -0.0112(17) -0.4201(14) 0.2776(9) 0.094(6) Uani 1 1 d . . .
H24 H -0.0166 -0.4683 0.2429 0.112 Uiso 1 1 calc R . .
C23 C -0.0064(16) -0.4488(12) 0.3370(9) 0.080(4) Uani 1 1 d . . .
H23 H -0.0135 -0.5184 0.3426 0.096 Uiso 1 1 calc R . .
C21 C 0.5047(19) 0.8675(12) 0.0306(7) 0.094(5) Uani 1 1 d . . .
H21A H 0.4063 0.8332 0.0488 0.142 Uiso 1 1 calc R . .
H21B H 0.4881 0.8580 -0.0149 0.142 Uiso 1 1 calc R . .
H21C H 0.5361 0.9410 0.0444 0.142 Uiso 1 1 calc R . .
C13 C 0.4079(18) 0.7342(13) 0.3202(7) 0.106(6) Uani 1 1 d . . .
H13A H 0.4984 0.7738 0.3484 0.159 Uiso 1 1 calc R . .
H13B H 0.3388 0.6807 0.3423 0.159 Uiso 1 1 calc R . .
H13C H 0.3486 0.7801 0.3058 0.159 Uiso 1 1 calc R . .
C20 C 0.7927(19) 0.8669(12) 0.0192(7) 0.099(5) Uani 1 1 d . . .
H20A H 0.8268 0.9417 0.0286 0.149 Uiso 1 1 calc R . .
H20B H 0.7718 0.8502 -0.0259 0.149 Uiso 1 1 calc R . .
H20C H 0.8763 0.8382 0.0342 0.149 Uiso 1 1 calc R . .
C14 C 0.556(2) 0.6063(12) 0.2846(8) 0.112(6) Uani 1 1 d . . .
H14A H 0.5863 0.5717 0.2478 0.169 Uiso 1 1 calc R . .
H14B H 0.4862 0.5552 0.3079 0.169 Uiso 1 1 calc R . .
H14C H 0.6511 0.6434 0.3112 0.169 Uiso 1 1 calc R . .
C42 C 0.417(2) 0.3629(15) 0.4331(7) 0.122(7) Uani 1 1 d . . .
H42A H 0.4512 0.4278 0.4140 0.184 Uiso 1 1 calc R . .
H42B H 0.4243 0.3769 0.4785 0.184 Uiso 1 1 calc R . .
H42C H 0.3077 0.3266 0.4182 0.184 Uiso 1 1 calc R . .
C41 C 0.697(2) 0.3408(13) 0.4450(8) 0.118(7) Uani 1 1 d . . .
H41A H 0.7595 0.2934 0.4345 0.178 Uiso 1 1 calc R . .
H41B H 0.6955 0.3506 0.4904 0.178 Uiso 1 1 calc R . .
H41C H 0.7458 0.4071 0.4290 0.178 Uiso 1 1 calc R . .
C34 C 0.216(2) 0.0604(13) 0.1561(9) 0.129(7) Uani 1 1 d . . .
H34A H 0.2807 0.1108 0.1309 0.193 Uiso 1 1 calc R . .
H34B H 0.1243 0.0825 0.1682 0.193 Uiso 1 1 calc R . .
H34C H 0.1794 -0.0067 0.1318 0.193 Uiso 1 1 calc R . .
C35 C 0.410(2) -0.0189(16) 0.1984(11) 0.194(13) Uani 1 1 d . . .
H35A H 0.3408 -0.0898 0.1931 0.291 Uiso 1 1 calc R . .
H35B H 0.4916 -0.0121 0.2320 0.291 Uiso 1 1 calc R . .
H35C H 0.4594 -0.0015 0.1595 0.291 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
Pd2 N6 2.001(8) . ?
Pd2 Cl3 2.281(3) . ?
Pd2 S2 2.289(3) . ?
Pd2 Cl4 2.303(3) . ?
Pd1 N3 2.002(8) . ?
Pd1 S1 2.277(3) . ?
Pd1 Cl1 2.295(3) . ?
Pd1 Cl2 2.297(3) . ?
S1 C1 1.778(12) . ?
S1 C7 1.811(10) . ?
S2 C27 1.805(11) . ?
S2 C28 1.815(10) . ?
N3 N2 1.306(11) . ?
N3 C8 1.385(12) . ?
N2 N1 1.349(11) . ?
N6 N5 1.314(10) . ?
N6 C29 1.328(11) . ?
N5 N4 1.341(10) . ?
N1 C9 1.345(11) . ?
N1 C10 1.455(12) . ?
C8 C9 1.373(13) . ?
C8 C7 1.468(13) . ?
N4 C30 1.347(11) . ?
N4 C31 1.449(12) . ?
C30 C29 1.387(12) . ?
C27 C22 1.394(15) . ?
C27 C26 1.401(15) . ?
C29 C28 1.482(12) . ?
C11 C15 1.379(14) . ?
C11 C10 1.390(14) . ?
C11 C12 1.522(15) . ?
C31 C32 1.366(14) . ?
C31 C39 1.402(15) . ?
C32 C36 1.388(15) . ?
C32 C33 1.539(16) . ?
C10 C18 1.383(14) . ?
C26 C25 1.371(16) . ?
C39 C38 1.397(15) . ?
C39 C40 1.505(16) . ?
C1 C6 1.368(15) . ?
C1 C2 1.393(15) . ?
C12 C13 1.516(16) . ?
C12 C14 1.525(17) . ?
C18 C17 1.356(15) . ?
C18 C19 1.514(15) . ?
C15 C16 1.386(16) . ?
C40 C42 1.516(18) . ?
C40 C41 1.522(18) . ?
C16 C17 1.368(16) . ?
C6 C5 1.386(16) . ?
C19 C21 1.533(17) . ?
C19 C20 1.536(17) . ?
C36 C37 1.346(17) . ?
C22 C23 1.362(17) . ?
C25 C24 1.39(2) . ?
C4 C3 1.35(2) . ?
C4 C5 1.364(18) . ?
C3 C2 1.391(19) . ?
C37 C38 1.380(17) . ?
C33 C35 1.453(18) . ?
C33 C34 1.490(18) . ?
C24 C23 1.34(2) . ?

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
N6 Pd2 Cl3 174.6(2) . . ?
N6 Pd2 S2 83.8(2) . . ?
Cl3 Pd2 S2 90.82(11) . . ?
N6 Pd2 Cl4 93.4(2) . . ?
Cl3 Pd2 Cl4 91.94(11) . . ?
S2 Pd2 Cl4 176.46(10) . . ?
N3 Pd1 S1 84.7(2) . . ?
N3 Pd1 Cl1 173.9(2) . . ?
S1 Pd1 Cl1 89.52(11) . . ?
N3 Pd1 Cl2 93.6(2) . . ?
S1 Pd1 Cl2 177.44(10) . . ?
Cl1 Pd1 Cl2 92.07(11) . . ?
C1 S1 C7 103.7(5) . . ?
C1 S1 Pd1 101.0(3) . . ?
C7 S1 Pd1 99.3(3) . . ?
C27 S2 C28 100.8(4) . . ?
C27 S2 Pd2 106.0(4) . . ?
C28 S2 Pd2 98.9(3) . . ?
N2 N3 C8 110.2(8) . . ?
N2 N3 Pd1 129.6(6) . . ?
C8 N3 Pd1 119.9(6) . . ?
N3 N2 N1 106.3(8) . . ?
N5 N6 C29 111.5(8) . . ?
N5 N6 Pd2 127.3(6) . . ?
C29 N6 Pd2 121.1(7) . . ?
N6 N5 N4 105.5(7) . . ?
C9 N1 N2 111.6(8) . . ?
C9 N1 C10 126.7(8) . . ?
N2 N1 C10 121.2(8) . . ?
C9 C8 N3 106.5(8) . . ?
C9 C8 C7 134.5(9) . . ?
N3 C8 C7 119.0(9) . . ?
N5 N4 C30 111.5(8) . . ?
N5 N4 C31 119.6(8) . . ?
C30 N4 C31 128.9(8) . . ?
N1 C9 C8 105.4(8) . . ?
C8 C7 S1 111.3(7) . . ?
N4 C30 C29 104.4(8) . . ?
C22 C27 C26 121.4(11) . . ?
C22 C27 S2 116.5(9) . . ?
C26 C27 S2 121.9(9) . . ?
N6 C29 C30 107.2(8) . . ?
N6 C29 C28 119.9(9) . . ?
C30 C29 C28 132.8(9) . . ?
C15 C11 C10 116.8(11) . . ?
C15 C11 C12 120.1(10) . . ?
C10 C11 C12 123.1(10) . . ?
C32 C31 C39 124.2(10) . . ?
C32 C31 N4 118.9(10) . . ?
C39 C31 N4 116.9(10) . . ?
C31 C32 C36 117.0(11) . . ?
C31 C32 C33 120.8(10) . . ?
C36 C32 C33 122.3(11) . . ?
C18 C10 C11 124.4(10) . . ?
C18 C10 N1 119.3(10) . . ?
C11 C10 N1 116.3(9) . . ?
C29 C28 S2 110.1(7) . . ?
C25 C26 C27 117.4(13) . . ?
C38 C39 C31 115.0(11) . . ?
C38 C39 C40 121.6(12) . . ?
C31 C39 C40 123.3(10) . . ?
C6 C1 C2 119.0(12) . . ?
C6 C1 S1 125.3(9) . . ?
C2 C1 S1 115.7(10) . . ?
C13 C12 C11 112.1(11) . . ?
C13 C12 C14 110.8(12) . . ?
C11 C12 C14 110.2(10) . . ?
C17 C18 C10 116.4(11) . . ?
C17 C18 C19 122.4(11) . . ?
C10 C18 C19 121.1(10) . . ?
C11 C15 C16 119.7(12) . . ?
C39 C40 C42 112.2(11) . . ?
C39 C40 C41 111.4(12) . . ?
C42 C40 C41 112.5(13) . . ?
C17 C16 C15 120.9(12) . . ?
C1 C6 C5 121.5(12) . . ?
C18 C19 C21 110.4(10) . . ?
C18 C19 C20 114.0(12) . . ?
C21 C19 C20 110.4(11) . . ?
C18 C17 C16 121.8(12) . . ?
C37 C36 C32 122.4(12) . . ?
C23 C22 C27 117.9(13) . . ?
C26 C25 C24 121.4(15) . . ?
C3 C4 C5 118.9(14) . . ?
C4 C3 C2 123.2(14) . . ?
C36 C37 C38 119.2(12) . . ?
C35 C33 C34 108.7(13) . . ?
C35 C33 C32 111.3(13) . . ?
C34 C33 C32 114.5(11) . . ?
C37 C38 C39 122.3(13) . . ?
C3 C2 C1 117.7(13) . . ?
C4 C5 C6 119.7(14) . . ?
C23 C24 C25 119.2(14) . . ?
C24 C23 C22 122.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.728
_refine_diff_density_min         -1.575
_refine_diff_density_rms         0.124
####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1472951'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Cl2 N3 Pd Se'
_chemical_formula_sum            'C21 H25 Cl2 N3 Pd Se'
_chemical_formula_weight         575.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   8.6059(13)
_cell_length_b                   13.194(2)
_cell_length_c                   21.170(3)
_cell_angle_alpha                94.485(3)
_cell_angle_beta                 93.455(3)
_cell_angle_gamma                106.073(3)
_cell_volume                     2294.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    198(2)
_cell_measurement_reflns_used    4301
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      24.47


_exptl_crystal_description       cubic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.667
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144.0
_exptl_absorpt_coefficient_mu    2.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.406
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      198(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12066
_diffrn_reflns_av_R_equivalents  0.0222
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.97
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7982
_reflns_number_gt                6310
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8099
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.42835(4) -0.05995(3) 0.425941(15) 0.02493(10) Uani 1 1 d . . .
Pd2 Pd 0.46908(4) 0.49288(3) 0.079052(15) 0.02701(11) Uani 1 1 d . . .
Se2 Se 0.53576(5) 0.33004(4) 0.06326(2) 0.03159(13) Uani 1 1 d . . .
Se1 Se 0.53021(5) -0.20073(4) 0.45728(2) 0.02807(12) Uani 1 1 d . . .
Cl1 Cl 0.33472(13) 0.07689(9) 0.39162(5) 0.0323(3) Uani 1 1 d . . .
Cl3 Cl 0.40777(14) 0.65237(10) 0.09742(5) 0.0364(3) Uani 1 1 d . . .
Cl4 Cl 0.19985(14) 0.39697(10) 0.06432(6) 0.0406(3) Uani 1 1 d . . .
Cl2 Cl 0.18366(13) -0.13909(10) 0.46193(6) 0.0401(3) Uani 1 1 d . . .
N6 N 0.7109(4) 0.5596(3) 0.09556(16) 0.0276(8) Uani 1 1 d . . .
N3 N 0.6492(4) -0.0014(3) 0.39526(16) 0.0263(8) Uani 1 1 d . . .
N5 N 0.7842(4) 0.6563(3) 0.12259(17) 0.0291(9) Uani 1 1 d . . .
N2 N 0.6898(4) 0.0750(3) 0.35768(17) 0.0302(9) Uani 1 1 d . . .
N1 N 0.8443(4) 0.0823(3) 0.34753(17) 0.0293(9) Uani 1 1 d . . .
N4 N 0.9419(4) 0.6612(3) 0.12919(16) 0.0260(8) Uani 1 1 d . . .
C8 C 0.7766(5) -0.0421(4) 0.40901(19) 0.0259(10) Uani 1 1 d . . .
C29 C 0.8213(5) 0.5034(3) 0.08598(19) 0.0249(10) Uani 1 1 d . . .
C9 C 0.9017(5) 0.0123(3) 0.3787(2) 0.0285(10) Uani 1 1 d . . .
H9 H 1.0054 0.0037 0.3790 0.034 Uiso 1 1 calc R . .
C28 C 0.7690(5) 0.3932(4) 0.0558(2) 0.0292(10) Uani 1 1 d . . .
H28A H 0.8308 0.3516 0.0762 0.035 Uiso 1 1 calc R . .
H28B H 0.7898 0.3925 0.0112 0.035 Uiso 1 1 calc R . .
C6 C 0.5071(5) -0.2926(4) 0.3793(2) 0.0331(11) Uani 1 1 d . . .
C30 C 0.9705(5) 0.5692(3) 0.10774(19) 0.0264(10) Uani 1 1 d . . .
H30 H 1.0699 0.5541 0.1078 0.032 Uiso 1 1 calc R . .
C10 C 0.9281(5) 0.1623(4) 0.3082(2) 0.0344(11) Uani 1 1 d . . .
C7 C 0.7605(5) -0.1245(4) 0.4536(2) 0.0276(10) Uani 1 1 d . . .
H7A H 0.8073 -0.0918 0.4957 0.033 Uiso 1 1 calc R . .
H7B H 0.8193 -0.1741 0.4397 0.033 Uiso 1 1 calc R . .
C39 C 1.0720(5) 0.7564(4) 0.2302(2) 0.0301(10) Uani 1 1 d . . .
C40 C 0.9672(6) 0.6698(4) 0.2652(2) 0.0376(12) Uani 1 1 d . . .
H40 H 0.8703 0.6332 0.2368 0.045 Uiso 1 1 calc R . .
C11 C 0.9015(6) 0.1374(4) 0.2424(2) 0.0407(13) Uani 1 1 d . . .
C18 C 1.0243(5) 0.2577(4) 0.3387(2) 0.0390(12) Uani 1 1 d . . .
C27 C 0.5410(6) 0.2990(4) 0.1517(2) 0.0343(11) Uani 1 1 d . . .
C31 C 1.0587(5) 0.7522(4) 0.1638(2) 0.0289(10) Uani 1 1 d . . .
C38 C 1.1877(6) 0.8424(4) 0.2631(2) 0.0413(12) Uani 1 1 d . . .
H38 H 1.1998 0.8482 0.3073 0.050 Uiso 1 1 calc R . .
C5 C 0.5023(6) -0.3966(4) 0.3856(3) 0.0432(13) Uani 1 1 d . . .
H5 H 0.5049 -0.4202 0.4258 0.052 Uiso 1 1 calc R . .
C1 C 0.5032(6) -0.2567(4) 0.3201(2) 0.0413(12) Uani 1 1 d . . .
H1 H 0.5061 -0.1865 0.3161 0.050 Uiso 1 1 calc R . .
C22 C 0.6721(6) 0.3435(4) 0.1952(2) 0.0405(12) Uani 1 1 d . . .
H22 H 0.7645 0.3915 0.1835 0.049 Uiso 1 1 calc R . .
C19 C 1.0344(6) 0.2840(4) 0.4100(2) 0.0459(13) Uani 1 1 d . . .
H19 H 0.9993 0.2166 0.4287 0.055 Uiso 1 1 calc R . .
C37 C 1.2834(6) 0.9180(4) 0.2313(3) 0.0462(13) Uani 1 1 d . . .
H37 H 1.3614 0.9742 0.2542 0.055 Uiso 1 1 calc R . .
C33 C 1.1263(7) 0.8228(4) 0.0572(2) 0.0436(13) Uani 1 1 d . . .
H33 H 1.0921 0.7476 0.0411 0.052 Uiso 1 1 calc R . .
C32 C 1.1529(6) 0.8289(4) 0.1296(2) 0.0365(11) Uani 1 1 d . . .
C17 C 1.1029(6) 0.3326(4) 0.2996(3) 0.0487(14) Uani 1 1 d . . .
H17 H 1.1683 0.3980 0.3180 0.058 Uiso 1 1 calc R . .
C36 C 1.2679(6) 0.9135(4) 0.1655(3) 0.0454(13) Uani 1 1 d . . .
H36 H 1.3341 0.9670 0.1451 0.054 Uiso 1 1 calc R . .
C15 C 0.9865(6) 0.2166(5) 0.2062(3) 0.0458(14) Uani 1 1 d . . .
H15 H 0.9756 0.2045 0.1621 0.055 Uiso 1 1 calc R . .
C25 C 0.3969(7) 0.2033(4) 0.2307(3) 0.0535(15) Uani 1 1 d . . .
H25 H 0.3029 0.1572 0.2427 0.064 Uiso 1 1 calc R . .
C23 C 0.6643(7) 0.3153(4) 0.2573(2) 0.0482(14) Uani 1 1 d . . .
H23 H 0.7520 0.3445 0.2873 0.058 Uiso 1 1 calc R . .
C12 C 0.7845(7) 0.0331(4) 0.2116(2) 0.0477(14) Uani 1 1 d . . .
H12 H 0.6938 0.0146 0.2385 0.057 Uiso 1 1 calc R . .
C16 C 1.0856(6) 0.3117(5) 0.2350(3) 0.0480(14) Uani 1 1 d . . .
H16 H 1.1414 0.3624 0.2101 0.058 Uiso 1 1 calc R . .
C24 C 0.5267(7) 0.2443(5) 0.2742(3) 0.0506(15) Uani 1 1 d . . .
H24 H 0.5225 0.2244 0.3154 0.061 Uiso 1 1 calc R . .
C26 C 0.4037(6) 0.2296(4) 0.1684(3) 0.0449(13) Uani 1 1 d . . .
H26 H 0.3158 0.2002 0.1385 0.054 Uiso 1 1 calc R . .
C4 C 0.4934(6) -0.4659(5) 0.3319(3) 0.0525(15) Uani 1 1 d . . .
H4 H 0.4897 -0.5362 0.3359 0.063 Uiso 1 1 calc R . .
C34 C 0.9868(8) 0.8696(5) 0.0382(3) 0.0633(17) Uani 1 1 d . . .
H34A H 0.8894 0.8311 0.0553 0.095 Uiso 1 1 calc R . .
H34B H 0.9696 0.8641 -0.0074 0.095 Uiso 1 1 calc R . .
H34C H 1.0145 0.9428 0.0547 0.095 Uiso 1 1 calc R . .
C2 C 0.4949(7) -0.3265(5) 0.2663(3) 0.0578(16) Uani 1 1 d . . .
H2 H 0.4925 -0.3031 0.2260 0.069 Uiso 1 1 calc R . .
C3 C 0.4903(6) -0.4305(5) 0.2730(3) 0.0594(17) Uani 1 1 d . . .
H3 H 0.4849 -0.4770 0.2370 0.071 Uiso 1 1 calc R . .
C42 C 0.9111(7) 0.7136(5) 0.3253(3) 0.0641(18) Uani 1 1 d . . .
H42A H 0.8324 0.6579 0.3422 0.096 Uiso 1 1 calc R . .
H42B H 0.8629 0.7687 0.3155 0.096 Uiso 1 1 calc R . .
H42C H 1.0024 0.7421 0.3561 0.096 Uiso 1 1 calc R . .
C35 C 1.2826(7) 0.8743(5) 0.0273(3) 0.0608(17) Uani 1 1 d . . .
H35A H 1.3146 0.9494 0.0392 0.091 Uiso 1 1 calc R . .
H35B H 1.2644 0.8609 -0.0182 0.091 Uiso 1 1 calc R . .
H35C H 1.3669 0.8450 0.0420 0.091 Uiso 1 1 calc R . .
C41 C 1.0545(8) 0.5886(5) 0.2809(3) 0.074(2) Uani 1 1 d . . .
H41A H 1.1466 0.6215 0.3107 0.111 Uiso 1 1 calc R . .
H41B H 1.0903 0.5615 0.2428 0.111 Uiso 1 1 calc R . .
H41C H 0.9820 0.5315 0.2992 0.111 Uiso 1 1 calc R . .
C21 C 1.2059(7) 0.3403(5) 0.4395(3) 0.075(2) Uani 1 1 d . . .
H21A H 1.2793 0.3023 0.4249 0.113 Uiso 1 1 calc R . .
H21B H 1.2076 0.3430 0.4850 0.113 Uiso 1 1 calc R . .
H21C H 1.2386 0.4111 0.4271 0.113 Uiso 1 1 calc R . .
C13 C 0.7119(7) 0.0410(5) 0.1446(3) 0.0676(18) Uani 1 1 d . . .
H13A H 0.7971 0.0576 0.1166 0.101 Uiso 1 1 calc R . .
H13B H 0.6582 0.0958 0.1464 0.101 Uiso 1 1 calc R . .
H13C H 0.6351 -0.0254 0.1291 0.101 Uiso 1 1 calc R . .
C14 C 0.8615(9) -0.0568(6) 0.2101(3) 0.079(2) Uani 1 1 d . . .
H14A H 0.9458 -0.0444 0.1815 0.119 Uiso 1 1 calc R . .
H14B H 0.7807 -0.1222 0.1958 0.119 Uiso 1 1 calc R . .
H14C H 0.9071 -0.0610 0.2520 0.119 Uiso 1 1 calc R . .
C20 C 0.9165(8) 0.3473(6) 0.4275(3) 0.076(2) Uani 1 1 d . . .
H20A H 0.9465 0.4139 0.4096 0.114 Uiso 1 1 calc R . .
H20B H 0.9205 0.3597 0.4730 0.114 Uiso 1 1 calc R . .
H20C H 0.8084 0.3080 0.4110 0.114 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
Pd1 N3 2.011(3) . ?
Pd1 Cl2 2.2815(12) . ?
Pd1 Cl1 2.3188(12) . ?
Pd1 Se1 2.3840(6) . ?
Pd2 N6 2.019(4) . ?
Pd2 Cl4 2.3011(13) . ?
Pd2 Cl3 2.3172(12) . ?
Pd2 Se2 2.3771(6) . ?
Se2 C27 1.948(5) . ?
Se2 C28 1.970(4) . ?
Se1 C6 1.937(4) . ?
Se1 C7 1.968(4) . ?
N6 N5 1.323(5) . ?
N6 C29 1.373(5) . ?
N3 N2 1.317(5) . ?
N3 C8 1.374(5) . ?
N5 N4 1.338(5) . ?
N2 N1 1.338(5) . ?
N1 C9 1.357(5) . ?
N1 C10 1.454(6) . ?
N4 C30 1.354(5) . ?
N4 C31 1.447(5) . ?
C8 C9 1.347(6) . ?
C8 C7 1.478(6) . ?
C29 C30 1.365(6) . ?
C29 C28 1.477(6) . ?
C9 H9 0.9300 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C6 C1 1.375(6) . ?
C6 C5 1.378(7) . ?
C30 H30 0.9300 . ?
C10 C18 1.384(7) . ?
C10 C11 1.397(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C39 C38 1.390(6) . ?
C39 C31 1.399(6) . ?
C39 C40 1.521(7) . ?
C40 C41 1.514(7) . ?
C40 C42 1.516(7) . ?
C40 H40 0.9800 . ?
C11 C15 1.409(7) . ?
C11 C12 1.531(7) . ?
C18 C17 1.394(7) . ?
C18 C19 1.514(7) . ?
C27 C26 1.365(7) . ?
C27 C22 1.375(6) . ?
C31 C32 1.391(7) . ?
C38 C37 1.359(7) . ?
C38 H38 0.9300 . ?
C5 C4 1.388(7) . ?
C5 H5 0.9300 . ?
C1 C2 1.393(7) . ?
C1 H1 0.9300 . ?
C22 C23 1.393(7) . ?
C22 H22 0.9300 . ?
C19 C20 1.526(8) . ?
C19 C21 1.526(7) . ?
C19 H19 0.9800 . ?
C37 C36 1.385(7) . ?
C37 H37 0.9300 . ?
C33 C35 1.528(7) . ?
C33 C32 1.530(7) . ?
C33 C34 1.541(7) . ?
C33 H33 0.9800 . ?
C32 C36 1.403(7) . ?
C17 C16 1.365(7) . ?
C17 H17 0.9300 . ?
C36 H36 0.9300 . ?
C15 C16 1.378(8) . ?
C15 H15 0.9300 . ?
C25 C24 1.362(8) . ?
C25 C26 1.389(7) . ?
C25 H25 0.9300 . ?
C23 C24 1.377(7) . ?
C23 H23 0.9300 . ?
C12 C14 1.509(8) . ?
C12 C13 1.538(7) . ?
C12 H12 0.9800 . ?
C16 H16 0.9300 . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C4 C3 1.366(8) . ?
C4 H4 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Pd1 Cl2 175.20(11) . . ?
N3 Pd1 Cl1 93.13(11) . . ?
Cl2 Pd1 Cl1 91.57(4) . . ?
N3 Pd1 Se1 85.05(10) . . ?
Cl2 Pd1 Se1 90.23(4) . . ?
Cl1 Pd1 Se1 177.62(3) . . ?
N6 Pd2 Cl4 172.53(11) . . ?
N6 Pd2 Cl3 93.86(11) . . ?
Cl4 Pd2 Cl3 92.82(4) . . ?
N6 Pd2 Se2 85.28(10) . . ?
Cl4 Pd2 Se2 87.96(4) . . ?
Cl3 Pd2 Se2 178.33(3) . . ?
C27 Se2 C28 100.25(19) . . ?
C27 Se2 Pd2 97.61(13) . . ?
C28 Se2 Pd2 96.34(13) . . ?
C6 Se1 C7 96.71(18) . . ?
C6 Se1 Pd1 103.69(15) . . ?
C7 Se1 Pd1 95.56(13) . . ?
N5 N6 C29 110.6(3) . . ?
N5 N6 Pd2 126.5(3) . . ?
C29 N6 Pd2 122.5(3) . . ?
N2 N3 C8 111.2(3) . . ?
N2 N3 Pd1 126.0(3) . . ?
C8 N3 Pd1 122.7(3) . . ?
N6 N5 N4 105.1(3) . . ?
N3 N2 N1 104.5(3) . . ?
N2 N1 C9 112.2(3) . . ?
N2 N1 C10 118.6(4) . . ?
C9 N1 C10 129.1(4) . . ?
N5 N4 C30 112.5(3) . . ?
N5 N4 C31 120.7(3) . . ?
C30 N4 C31 126.2(4) . . ?
C9 C8 N3 106.6(4) . . ?
C9 C8 C7 133.0(4) . . ?
N3 C8 C7 120.2(4) . . ?
C30 C29 N6 107.0(4) . . ?
C30 C29 C28 132.1(4) . . ?
N6 C29 C28 120.9(4) . . ?
C8 C9 N1 105.4(4) . . ?
C8 C9 H9 127.3 . . ?
N1 C9 H9 127.3 . . ?
C29 C28 Se2 110.2(3) . . ?
C29 C28 H28A 109.6 . . ?
Se2 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
Se2 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 Se1 122.7(4) . . ?
C5 C6 Se1 116.6(4) . . ?
N4 C30 C29 104.7(4) . . ?
N4 C30 H30 127.6 . . ?
C29 C30 H30 127.6 . . ?
C18 C10 C11 125.2(5) . . ?
C18 C10 N1 117.7(4) . . ?
C11 C10 N1 117.0(4) . . ?
C8 C7 Se1 110.1(3) . . ?
C8 C7 H7A 109.6 . . ?
Se1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
Se1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
C38 C39 C31 117.2(4) . . ?
C38 C39 C40 121.0(4) . . ?
C31 C39 C40 121.7(4) . . ?
C41 C40 C42 109.9(5) . . ?
C41 C40 C39 111.4(4) . . ?
C42 C40 C39 112.4(4) . . ?
C41 C40 H40 107.7 . . ?
C42 C40 H40 107.7 . . ?
C39 C40 H40 107.7 . . ?
C10 C11 C15 115.1(5) . . ?
C10 C11 C12 122.6(4) . . ?
C15 C11 C12 122.3(5) . . ?
C10 C18 C17 116.3(5) . . ?
C10 C18 C19 122.6(4) . . ?
C17 C18 C19 120.9(5) . . ?
C26 C27 C22 121.3(5) . . ?
C26 C27 Se2 115.4(4) . . ?
C22 C27 Se2 123.3(4) . . ?
C32 C31 C39 123.8(4) . . ?
C32 C31 N4 118.7(4) . . ?
C39 C31 N4 117.4(4) . . ?
C37 C38 C39 120.5(5) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 H1 120.3 . . ?
C2 C1 H1 120.3 . . ?
C27 C22 C23 118.8(5) . . ?
C27 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C18 C19 C20 110.9(4) . . ?
C18 C19 C21 113.7(5) . . ?
C20 C19 C21 111.0(5) . . ?
C18 C19 H19 107.0 . . ?
C20 C19 H19 107.0 . . ?
C21 C19 H19 107.0 . . ?
C38 C37 C36 121.7(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C35 C33 C32 112.0(4) . . ?
C35 C33 C34 112.6(5) . . ?
C32 C33 C34 110.1(4) . . ?
C35 C33 H33 107.3 . . ?
C32 C33 H33 107.3 . . ?
C34 C33 H33 107.3 . . ?
C31 C32 C36 116.3(4) . . ?
C31 C32 C33 121.3(4) . . ?
C36 C32 C33 122.4(5) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C37 C36 C32 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C32 C36 H36 119.8 . . ?
C16 C15 C11 121.2(5) . . ?
C16 C15 H15 119.4 . . ?
C11 C15 H15 119.4 . . ?
C24 C25 C26 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C24 C23 C22 120.1(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C14 C12 C11 112.0(5) . . ?
C14 C12 C13 110.0(5) . . ?
C11 C12 C13 113.6(5) . . ?
C14 C12 H12 107.0 . . ?
C11 C12 H12 107.0 . . ?
C13 C12 H12 107.0 . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C27 C26 C25 119.2(5) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C4 C3 C2 120.7(5) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N6 Pd2 Se2 C27 86.81(17) . . . . ?
Cl4 Pd2 Se2 C27 -90.01(15) . . . . ?
Cl3 Pd2 Se2 C27 27.8(13) . . . . ?
N6 Pd2 Se2 C28 -14.46(16) . . . . ?
Cl4 Pd2 Se2 C28 168.72(13) . . . . ?
Cl3 Pd2 Se2 C28 -73.5(13) . . . . ?
N3 Pd1 Se1 C6 -81.17(17) . . . . ?
Cl2 Pd1 Se1 C6 97.99(14) . . . . ?
Cl1 Pd1 Se1 C6 -40.9(9) . . . . ?
N3 Pd1 Se1 C7 17.14(16) . . . . ?
Cl2 Pd1 Se1 C7 -163.70(13) . . . . ?
Cl1 Pd1 Se1 C7 57.4(8) . . . . ?
Cl4 Pd2 N6 N5 -139.3(6) . . . . ?
Cl3 Pd2 N6 N5 14.0(3) . . . . ?
Se2 Pd2 N6 N5 -164.6(3) . . . . ?
Cl4 Pd2 N6 C29 32.9(10) . . . . ?
Cl3 Pd2 N6 C29 -173.7(3) . . . . ?
Se2 Pd2 N6 C29 7.7(3) . . . . ?
Cl2 Pd1 N3 N2 156.3(10) . . . . ?
Cl1 Pd1 N3 N2 -12.1(3) . . . . ?
Se1 Pd1 N3 N2 166.3(3) . . . . ?
Cl2 Pd1 N3 C8 -20.0(15) . . . . ?
Cl1 Pd1 N3 C8 171.6(3) . . . . ?
Se1 Pd1 N3 C8 -10.0(3) . . . . ?
C29 N6 N5 N4 0.8(4) . . . . ?
Pd2 N6 N5 N4 173.9(3) . . . . ?
C8 N3 N2 N1 0.2(5) . . . . ?
Pd1 N3 N2 N1 -176.5(3) . . . . ?
N3 N2 N1 C9 -0.6(5) . . . . ?
N3 N2 N1 C10 -178.7(4) . . . . ?
N6 N5 N4 C30 -0.9(5) . . . . ?
N6 N5 N4 C31 -173.0(3) . . . . ?
N2 N3 C8 C9 0.3(5) . . . . ?
Pd1 N3 C8 C9 177.1(3) . . . . ?
N2 N3 C8 C7 176.3(4) . . . . ?
Pd1 N3 C8 C7 -6.9(5) . . . . ?
N5 N6 C29 C30 -0.5(5) . . . . ?
Pd2 N6 C29 C30 -173.9(3) . . . . ?
N5 N6 C29 C28 -179.4(4) . . . . ?
Pd2 N6 C29 C28 7.2(5) . . . . ?
N3 C8 C9 N1 -0.7(5) . . . . ?
C7 C8 C9 N1 -175.9(4) . . . . ?
N2 N1 C9 C8 0.8(5) . . . . ?
C10 N1 C9 C8 178.7(4) . . . . ?
C30 C29 C28 Se2 160.3(4) . . . . ?
N6 C29 C28 Se2 -21.1(5) . . . . ?
C27 Se2 C28 C29 -77.3(3) . . . . ?
Pd2 Se2 C28 C29 21.7(3) . . . . ?
C7 Se1 C6 C1 -72.5(4) . . . . ?
Pd1 Se1 C6 C1 24.9(4) . . . . ?
C7 Se1 C6 C5 104.5(4) . . . . ?
Pd1 Se1 C6 C5 -158.1(3) . . . . ?
N5 N4 C30 C29 0.5(5) . . . . ?
C31 N4 C30 C29 172.2(4) . . . . ?
N6 C29 C30 N4 0.0(5) . . . . ?
C28 C29 C30 N4 178.7(4) . . . . ?
N2 N1 C10 C18 96.4(5) . . . . ?
C9 N1 C10 C18 -81.4(6) . . . . ?
N2 N1 C10 C11 -82.0(5) . . . . ?
C9 N1 C10 C11 100.2(5) . . . . ?
C9 C8 C7 Se1 -161.6(4) . . . . ?
N3 C8 C7 Se1 23.6(5) . . . . ?
C6 Se1 C7 C8 79.5(3) . . . . ?
Pd1 Se1 C7 C8 -25.1(3) . . . . ?
C38 C39 C40 C41 -83.2(6) . . . . ?
C31 C39 C40 C41 95.5(6) . . . . ?
C38 C39 C40 C42 40.6(6) . . . . ?
C31 C39 C40 C42 -140.7(5) . . . . ?
C18 C10 C11 C15 2.4(7) . . . . ?
N1 C10 C11 C15 -179.3(4) . . . . ?
C18 C10 C11 C12 -175.8(4) . . . . ?
N1 C10 C11 C12 2.5(6) . . . . ?
C11 C10 C18 C17 -1.7(7) . . . . ?
N1 C10 C18 C17 -180.0(4) . . . . ?
C11 C10 C18 C19 173.5(4) . . . . ?
N1 C10 C18 C19 -4.8(7) . . . . ?
C28 Se2 C27 C26 -163.6(4) . . . . ?
Pd2 Se2 C27 C26 98.5(4) . . . . ?
C28 Se2 C27 C22 16.8(4) . . . . ?
Pd2 Se2 C27 C22 -81.1(4) . . . . ?
C38 C39 C31 C32 -0.6(7) . . . . ?
C40 C39 C31 C32 -179.3(4) . . . . ?
C38 C39 C31 N4 178.1(4) . . . . ?
C40 C39 C31 N4 -0.6(6) . . . . ?
N5 N4 C31 C32 -100.6(5) . . . . ?
C30 N4 C31 C32 88.4(5) . . . . ?
N5 N4 C31 C39 80.7(5) . . . . ?
C30 N4 C31 C39 -90.4(5) . . . . ?
C31 C39 C38 C37 -0.4(7) . . . . ?
C40 C39 C38 C37 178.4(5) . . . . ?
C1 C6 C5 C4 0.0(7) . . . . ?
Se1 C6 C5 C4 -177.0(4) . . . . ?
C5 C6 C1 C2 -0.2(7) . . . . ?
Se1 C6 C1 C2 176.6(4) . . . . ?
C26 C27 C22 C23 1.0(7) . . . . ?
Se2 C27 C22 C23 -179.5(4) . . . . ?
C10 C18 C19 C20 -95.2(6) . . . . ?
C17 C18 C19 C20 79.8(6) . . . . ?
C10 C18 C19 C21 139.0(5) . . . . ?
C17 C18 C19 C21 -46.0(7) . . . . ?
C39 C38 C37 C36 1.1(8) . . . . ?
C39 C31 C32 C36 0.8(7) . . . . ?
N4 C31 C32 C36 -177.9(4) . . . . ?
C39 C31 C32 C33 -176.7(4) . . . . ?
N4 C31 C32 C33 4.6(7) . . . . ?
C35 C33 C32 C31 -150.9(5) . . . . ?
C34 C33 C32 C31 83.0(6) . . . . ?
C35 C33 C32 C36 31.8(7) . . . . ?
C34 C33 C32 C36 -94.3(6) . . . . ?
C10 C18 C17 C16 -0.3(7) . . . . ?
C19 C18 C17 C16 -175.6(5) . . . . ?
C38 C37 C36 C32 -0.9(8) . . . . ?
C31 C32 C36 C37 0.0(7) . . . . ?
C33 C32 C36 C37 177.4(5) . . . . ?
C10 C11 C15 C16 -1.1(7) . . . . ?
C12 C11 C15 C16 177.1(4) . . . . ?
C27 C22 C23 C24 -0.2(8) . . . . ?
C10 C11 C12 C14 -81.9(6) . . . . ?
C15 C11 C12 C14 100.1(6) . . . . ?
C10 C11 C12 C13 152.8(5) . . . . ?
C15 C11 C12 C13 -25.3(7) . . . . ?
C18 C17 C16 C15 1.5(8) . . . . ?
C11 C15 C16 C17 -0.7(8) . . . . ?
C26 C25 C24 C23 2.2(8) . . . . ?
C22 C23 C24 C25 -1.4(8) . . . . ?
C22 C27 C26 C25 -0.2(7) . . . . ?
Se2 C27 C26 C25 -179.8(4) . . . . ?
C24 C25 C26 C27 -1.4(8) . . . . ?
C6 C5 C4 C3 0.3(8) . . . . ?
C6 C1 C2 C3 0.2(8) . . . . ?
C5 C4 C3 C2 -0.3(8) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.846
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.109
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1472952'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Cl N3 Ru S, F6 P'
_chemical_formula_sum            'C27 H31 Cl F6 N3 P Ru S'
_chemical_formula_weight         711.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.624(3)
_cell_length_b                   19.312(6)
_cell_length_c                   16.689(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.152(5)
_cell_angle_gamma                90.00
_cell_volume                     3053.3(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    4940
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      20.72

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      1.548
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1440.0
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29060
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5387
_reflns_number_gt                4275
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+2.2988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5387
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C30 C 0.8944(12) 0.2220(3) 0.1336(6) 0.113(3) Uani 1 1 d . . .
H30 H 0.8297 0.2263 0.0814 0.136 Uiso 1 1 calc R . .
C29 C 0.8412(8) 0.2031(4) 0.1990(8) 0.112(3) Uani 1 1 d . . .
H29 H 0.7396 0.1947 0.1943 0.134 Uiso 1 1 calc R . .
C28 C 1.0755(10) 0.1842(3) 0.2723(4) 0.093(2) Uani 1 1 d . . .
H28 H 1.1373 0.1634 0.3190 0.111 Uiso 1 1 calc R . .
Ru1 Ru 0.97921(4) 0.121282(17) 0.16933(2) 0.04171(15) Uani 1 1 d . . .
S1 S 0.87286(11) 0.06921(6) 0.04477(6) 0.0443(3) Uani 1 1 d . . .
Cl1 Cl 1.16925(13) 0.04681(8) 0.14860(9) 0.0712(4) Uani 1 1 d . . .
P1 P 0.96933(17) 0.75534(8) 0.13820(10) 0.0746(4) Uani 1 1 d . . .
C22 C 0.7952(5) -0.0739(2) 0.3629(2) 0.0435(10) Uani 1 1 d . . .
F1 F 1.0034(9) 0.6976(4) 0.2012(5) 0.221(3) Uani 1 1 d . . .
N3 N 0.8959(4) 0.03283(16) 0.21424(19) 0.0403(8) Uani 1 1 d . . .
N1 N 0.8288(4) -0.04319(17) 0.2898(2) 0.0431(8) Uani 1 1 d . . .
C1 C 0.8074(5) -0.0711(2) 0.2144(2) 0.0448(10) Uani 1 1 d . . .
H1 H 0.7706 -0.1146 0.1989 0.054 Uiso 1 1 calc R . .
N2 N 0.8831(4) 0.02070(17) 0.2902(2) 0.0439(8) Uani 1 1 d . . .
C2 C 0.8509(4) -0.0224(2) 0.1663(2) 0.0420(9) Uani 1 1 d . . .
C17 C 1.1459(7) -0.0612(4) 0.4617(6) 0.121(3) Uani 1 1 d . . .
H17A H 1.1505 -0.0789 0.5159 0.182 Uiso 1 1 calc R . .
H17B H 1.1063 -0.0154 0.4585 0.182 Uiso 1 1 calc R . .
H17C H 1.2392 -0.0594 0.4489 0.182 Uiso 1 1 calc R . .
C11 C 0.6551(5) -0.0701(2) 0.3748(3) 0.0539(11) Uani 1 1 d . . .
C3 C 0.8553(5) -0.0201(2) 0.0773(3) 0.0517(11) Uani 1 1 d . . .
H3A H 0.7694 -0.0401 0.0469 0.062 Uiso 1 1 calc R . .
H3B H 0.9346 -0.0472 0.0661 0.062 Uiso 1 1 calc R . .
C15 C 0.9037(5) -0.1061(2) 0.4160(3) 0.0489(11) Uani 1 1 d . . .
C21 C 0.6943(5) 0.0978(2) 0.0217(3) 0.0516(11) Uani 1 1 d . . .
C16 C 1.0554(6) -0.1074(3) 0.4026(3) 0.0622(13) Uani 1 1 d . . .
H16 H 1.0569 -0.0895 0.3478 0.075 Uiso 1 1 calc R . .
C19 C 0.4642(7) 0.1152(4) 0.0529(6) 0.099(2) Uani 1 1 d . . .
H19 H 0.3991 0.1079 0.0871 0.119 Uiso 1 1 calc R . .
C13 C 0.7284(6) -0.1342(3) 0.4986(3) 0.0688(15) Uani 1 1 d . . .
H13 H 0.7058 -0.1555 0.5446 0.083 Uiso 1 1 calc R . .
C18 C 0.4272(7) 0.1521(4) -0.0156(6) 0.099(2) Uani 1 1 d . . .
H18 H 0.3368 0.1705 -0.0284 0.119 Uiso 1 1 calc R . .
C20 C 0.5979(5) 0.0880(3) 0.0728(4) 0.0771(16) Uani 1 1 d . . .
H20 H 0.6233 0.0630 0.1208 0.093 Uiso 1 1 calc R . .
C14 C 0.8655(6) -0.1365(3) 0.4849(3) 0.0626(13) Uani 1 1 d . . .
H14 H 0.9340 -0.1587 0.5224 0.075 Uiso 1 1 calc R . .
C12 C 0.6258(6) -0.1013(3) 0.4457(3) 0.0641(14) Uani 1 1 d . . .
H12 H 0.5346 -0.0994 0.4569 0.077 Uiso 1 1 calc R . .
C10 C 0.4238(8) -0.0855(4) 0.2808(5) 0.116(3) Uani 1 1 d . . .
H10A H 0.3847 -0.1061 0.3243 0.174 Uiso 1 1 calc R . .
H10B H 0.4632 -0.1210 0.2513 0.174 Uiso 1 1 calc R . .
H10C H 0.3508 -0.0616 0.2447 0.174 Uiso 1 1 calc R . .
C8 C 0.6556(7) 0.1351(3) -0.0489(4) 0.0753(16) Uani 1 1 d . . .
H8 H 0.7186 0.1418 -0.0845 0.090 Uiso 1 1 calc R . .
C9 C 0.5387(5) -0.0346(3) 0.3159(3) 0.0678(14) Uani 1 1 d . . .
H9 H 0.5805 -0.0165 0.2707 0.081 Uiso 1 1 calc R . .
C23 C 1.0383(12) 0.2236(3) 0.1333(4) 0.100(3) Uani 1 1 d . . .
H23 H 1.0735 0.2301 0.0822 0.120 Uiso 1 1 calc R . .
F3 F 0.9205(7) 0.7040(3) 0.0705(4) 0.185(3) Uani 1 1 d . . .
F2 F 0.8231(7) 0.7656(3) 0.1588(5) 0.202(3) Uani 1 1 d . . .
C24 C 1.1287(7) 0.2048(3) 0.2029(6) 0.097(2) Uani 1 1 d . . .
H24 H 1.2287 0.1972 0.2009 0.116 Uiso 1 1 calc R . .
F5 F 1.1210(6) 0.7479(4) 0.1210(5) 0.218(4) Uani 1 1 d . . .
C27 C 0.5200(9) 0.1626(4) -0.0658(5) 0.104(2) Uani 1 1 d . . .
H27 H 0.4930 0.1887 -0.1127 0.125 Uiso 1 1 calc R . .
F4 F 0.9345(6) 0.8162(3) 0.0782(4) 0.158(2) Uani 1 1 d . . .
C26 C 1.1146(8) -0.1800(3) 0.4069(5) 0.103(2) Uani 1 1 d . . .
H26A H 1.2004 -0.1805 0.3850 0.154 Uiso 1 1 calc R . .
H26B H 1.0471 -0.2106 0.3758 0.154 Uiso 1 1 calc R . .
H26C H 1.1337 -0.1951 0.4626 0.154 Uiso 1 1 calc R . .
C25 C 0.9311(12) 0.1838(3) 0.2670(5) 0.099(3) Uani 1 1 d . . .
H25 H 0.8918 0.1609 0.3104 0.119 Uiso 1 1 calc R . .
F6 F 1.0301(9) 0.8113(4) 0.2005(4) 0.229(4) Uani 1 1 d . . .
C31 C 0.4766(10) 0.0258(4) 0.3550(5) 0.128(3) Uani 1 1 d . . .
H31A H 0.3993 0.0450 0.3173 0.192 Uiso 1 1 calc R . .
H31B H 0.5476 0.0606 0.3699 0.192 Uiso 1 1 calc R . .
H31C H 0.4432 0.0102 0.4029 0.192 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
C30 C29 1.335(12) . ?
C30 C23 1.386(12) . ?
C30 Ru1 2.152(6) . ?
C30 H30 0.9800 . ?
C29 C25 1.354(12) . ?
C29 Ru1 2.177(7) . ?
C29 H29 0.9800 . ?
C28 C25 1.376(11) . ?
C28 C24 1.404(10) . ?
C28 Ru1 2.174(5) . ?
C28 H28 0.9800 . ?
Ru1 N3 2.082(3) . ?
Ru1 C25 2.143(6) . ?
Ru1 C24 2.168(5) . ?
Ru1 C23 2.169(5) . ?
Ru1 S1 2.3728(12) . ?
Ru1 Cl1 2.3993(14) . ?
S1 C21 1.781(5) . ?
S1 C3 1.825(4) . ?
P1 F3 1.513(5) . ?
P1 F2 1.519(5) . ?
P1 F1 1.529(6) . ?
P1 F6 1.541(6) . ?
P1 F4 1.542(5) . ?
P1 F5 1.543(6) . ?
C22 C15 1.392(6) . ?
C22 C11 1.399(6) . ?
C22 N1 1.443(5) . ?
N3 N2 1.317(4) . ?
N3 C2 1.357(5) . ?
N1 N2 1.340(4) . ?
N1 C1 1.351(5) . ?
C1 C2 1.350(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.495(6) . ?
C17 C16 1.491(8) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 C12 1.399(6) . ?
C11 C9 1.518(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C15 C14 1.397(6) . ?
C15 C16 1.516(7) . ?
C21 C8 1.376(7) . ?
C21 C20 1.379(7) . ?
C16 C26 1.512(7) . ?
C16 H16 0.9800 . ?
C19 C18 1.340(11) . ?
C19 C20 1.375(9) . ?
C19 H19 0.9300 . ?
C13 C12 1.360(8) . ?
C13 C14 1.379(8) . ?
C13 H13 0.9300 . ?
C18 C27 1.343(10) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C12 H12 0.9300 . ?
C10 C9 1.518(9) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C8 C27 1.391(9) . ?
C8 H8 0.9300 . ?
C9 C31 1.511(9) . ?
C9 H9 0.9800 . ?
C23 C24 1.372(11) . ?
C23 H23 0.9800 . ?
C24 H24 0.9800 . ?
C27 H27 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 C30 C23 122.4(7) . . ?
C29 C30 Ru1 73.1(4) . . ?
C23 C30 Ru1 72.0(4) . . ?
C29 C30 H30 118.3 . . ?
C23 C30 H30 118.3 . . ?
Ru1 C30 H30 118.3 . . ?
C30 C29 C25 118.7(8) . . ?
C30 C29 Ru1 71.0(4) . . ?
C25 C29 Ru1 70.4(4) . . ?
C30 C29 H29 120.1 . . ?
C25 C29 H29 120.1 . . ?
Ru1 C29 H29 120.1 . . ?
C25 C28 C24 117.4(6) . . ?
C25 C28 Ru1 70.2(4) . . ?
C24 C28 Ru1 70.9(3) . . ?
C25 C28 H28 120.9 . . ?
C24 C28 H28 120.9 . . ?
Ru1 C28 H28 120.9 . . ?
N3 Ru1 C25 92.27(18) . . ?
N3 Ru1 C30 133.6(4) . . ?
C25 Ru1 C30 65.2(3) . . ?
N3 Ru1 C24 142.9(3) . . ?
C25 Ru1 C24 66.9(3) . . ?
C30 Ru1 C24 66.5(3) . . ?
N3 Ru1 C23 169.5(3) . . ?
C25 Ru1 C23 78.5(2) . . ?
C30 Ru1 C23 37.4(3) . . ?
C24 Ru1 C23 36.9(3) . . ?
N3 Ru1 C28 108.1(2) . . ?
C25 Ru1 C28 37.2(3) . . ?
C30 Ru1 C28 78.6(3) . . ?
C24 Ru1 C28 37.7(3) . . ?
C23 Ru1 C28 67.3(3) . . ?
N3 Ru1 C29 103.0(3) . . ?
C25 Ru1 C29 36.5(3) . . ?
C30 Ru1 C29 35.9(3) . . ?
C24 Ru1 C29 78.8(3) . . ?
C23 Ru1 C29 66.6(3) . . ?
C28 Ru1 C29 66.8(3) . . ?
N3 Ru1 S1 80.42(9) . . ?
C25 Ru1 S1 141.9(3) . . ?
C30 Ru1 S1 93.22(19) . . ?
C24 Ru1 S1 134.9(3) . . ?
C23 Ru1 S1 103.7(2) . . ?
C28 Ru1 S1 170.85(18) . . ?
C29 Ru1 S1 108.7(3) . . ?
N3 Ru1 Cl1 84.93(10) . . ?
C25 Ru1 Cl1 136.0(3) . . ?
C30 Ru1 Cl1 139.7(4) . . ?
C24 Ru1 Cl1 89.7(2) . . ?
C23 Ru1 Cl1 105.2(3) . . ?
C28 Ru1 Cl1 102.7(2) . . ?
C29 Ru1 Cl1 168.3(2) . . ?
S1 Ru1 Cl1 80.89(5) . . ?
C21 S1 C3 102.7(2) . . ?
C21 S1 Ru1 107.98(16) . . ?
C3 S1 Ru1 100.87(15) . . ?
F3 P1 F2 94.4(4) . . ?
F3 P1 F1 92.1(4) . . ?
F2 P1 F1 91.9(4) . . ?
F3 P1 F6 173.3(5) . . ?
F2 P1 F6 90.7(4) . . ?
F1 P1 F6 92.1(5) . . ?
F3 P1 F4 90.6(4) . . ?
F2 P1 F4 86.8(3) . . ?
F1 P1 F4 177.1(4) . . ?
F6 P1 F4 85.2(4) . . ?
F3 P1 F5 88.8(4) . . ?
F2 P1 F5 176.8(5) . . ?
F1 P1 F5 88.0(5) . . ?
F6 P1 F5 86.1(4) . . ?
F4 P1 F5 93.1(4) . . ?
C15 C22 C11 124.4(4) . . ?
C15 C22 N1 117.8(4) . . ?
C11 C22 N1 117.7(4) . . ?
N2 N3 C2 110.7(3) . . ?
N2 N3 Ru1 126.9(3) . . ?
C2 N3 Ru1 122.4(2) . . ?
N2 N1 C1 111.6(3) . . ?
N2 N1 C22 121.3(3) . . ?
C1 N1 C22 127.1(3) . . ?
C2 C1 N1 105.3(4) . . ?
C2 C1 H1 127.4 . . ?
N1 C1 H1 127.4 . . ?
N3 N2 N1 105.2(3) . . ?
C1 C2 N3 107.3(3) . . ?
C1 C2 C3 132.6(4) . . ?
N3 C2 C3 120.0(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C11 C12 116.2(4) . . ?
C22 C11 C9 123.4(4) . . ?
C12 C11 C9 120.5(5) . . ?
C2 C3 S1 110.1(3) . . ?
C2 C3 H3A 109.6 . . ?
S1 C3 H3A 109.6 . . ?
C2 C3 H3B 109.6 . . ?
S1 C3 H3B 109.6 . . ?
H3A C3 H3B 108.2 . . ?
C22 C15 C14 115.8(4) . . ?
C22 C15 C16 123.2(4) . . ?
C14 C15 C16 121.0(4) . . ?
C8 C21 C20 119.4(5) . . ?
C8 C21 S1 116.9(4) . . ?
C20 C21 S1 123.6(4) . . ?
C17 C16 C26 110.7(6) . . ?
C17 C16 C15 111.0(4) . . ?
C26 C16 C15 111.9(5) . . ?
C17 C16 H16 107.7 . . ?
C26 C16 H16 107.7 . . ?
C15 C16 H16 107.7 . . ?
C18 C19 C20 120.4(7) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C19 C18 C27 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C27 C18 H18 119.8 . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C13 C14 C15 121.4(5) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C13 C12 C11 121.2(5) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C21 C8 C27 118.4(6) . . ?
C21 C8 H8 120.8 . . ?
C27 C8 H8 120.8 . . ?
C31 C9 C11 111.8(5) . . ?
C31 C9 C10 110.5(6) . . ?
C11 C9 C10 111.2(5) . . ?
C31 C9 H9 107.7 . . ?
C11 C9 H9 107.7 . . ?
C10 C9 H9 107.7 . . ?
C24 C23 C30 118.4(6) . . ?
C24 C23 Ru1 71.5(4) . . ?
C30 C23 Ru1 70.6(3) . . ?
C24 C23 H23 120.4 . . ?
C30 C23 H23 120.4 . . ?
Ru1 C23 H23 120.4 . . ?
C23 C24 C28 120.3(7) . . ?
C23 C24 Ru1 71.6(3) . . ?
C28 C24 Ru1 71.4(3) . . ?
C23 C24 H24 119.3 . . ?
C28 C24 H24 119.3 . . ?
Ru1 C24 H24 119.3 . . ?
C18 C27 C8 121.3(7) . . ?
C18 C27 H27 119.3 . . ?
C8 C27 H27 119.3 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C25 C28 122.8(7) . . ?
C29 C25 Ru1 73.1(4) . . ?
C28 C25 Ru1 72.6(4) . . ?
C29 C25 H25 118.2 . . ?
C28 C25 H25 118.2 . . ?
Ru1 C25 H25 118.2 . . ?
C9 C31 H31A 109.5 . . ?
C9 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C9 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C30 C29 C25 -1.1(10) . . . . ?
Ru1 C30 C29 C25 53.7(6) . . . . ?
C23 C30 C29 Ru1 -54.8(6) . . . . ?
C29 C30 Ru1 N3 38.2(6) . . . . ?
C23 C30 Ru1 N3 171.7(4) . . . . ?
C29 C30 Ru1 C25 -29.5(5) . . . . ?
C23 C30 Ru1 C25 104.1(5) . . . . ?
C29 C30 Ru1 C24 -103.7(6) . . . . ?
C23 C30 Ru1 C24 29.8(4) . . . . ?
C29 C30 Ru1 C23 -133.5(7) . . . . ?
C29 C30 Ru1 C28 -66.1(5) . . . . ?
C23 C30 Ru1 C28 67.4(5) . . . . ?
C23 C30 Ru1 C29 133.5(7) . . . . ?
C29 C30 Ru1 S1 118.0(5) . . . . ?
C23 C30 Ru1 S1 -108.5(4) . . . . ?
C29 C30 Ru1 Cl1 -162.3(5) . . . . ?
C23 C30 Ru1 Cl1 -28.8(6) . . . . ?
C25 C28 Ru1 N3 -68.7(5) . . . . ?
C24 C28 Ru1 N3 161.4(4) . . . . ?
C24 C28 Ru1 C25 -129.9(6) . . . . ?
C25 C28 Ru1 C30 63.7(5) . . . . ?
C24 C28 Ru1 C30 -66.2(5) . . . . ?
C25 C28 Ru1 C24 129.9(6) . . . . ?
C25 C28 Ru1 C23 101.2(5) . . . . ?
C24 C28 Ru1 C23 -28.8(5) . . . . ?
C25 C28 Ru1 C29 28.0(5) . . . . ?
C24 C28 Ru1 C29 -101.9(5) . . . . ?
C25 C28 Ru1 Cl1 -157.5(4) . . . . ?
C24 C28 Ru1 Cl1 72.6(4) . . . . ?
C30 C29 Ru1 N3 -152.7(5) . . . . ?
C25 C29 Ru1 N3 75.9(5) . . . . ?
C30 C29 Ru1 C25 131.4(7) . . . . ?
C25 C29 Ru1 C30 -131.4(7) . . . . ?
C30 C29 Ru1 C24 65.3(5) . . . . ?
C25 C29 Ru1 C24 -66.1(5) . . . . ?
C30 C29 Ru1 C23 28.7(5) . . . . ?
C25 C29 Ru1 C23 -102.7(5) . . . . ?
C30 C29 Ru1 C28 102.9(5) . . . . ?
C25 C29 Ru1 C28 -28.5(4) . . . . ?
C30 C29 Ru1 S1 -68.5(5) . . . . ?
C25 C29 Ru1 S1 160.1(4) . . . . ?
C30 C29 Ru1 Cl1 75(2) . . . . ?
C25 C29 Ru1 Cl1 -56(2) . . . . ?
N3 Ru1 S1 C21 87.88(19) . . . . ?
C25 Ru1 S1 C21 6.5(3) . . . . ?
C30 Ru1 S1 C21 -45.9(4) . . . . ?
C24 Ru1 S1 C21 -105.4(3) . . . . ?
C23 Ru1 S1 C21 -82.2(3) . . . . ?
C29 Ru1 S1 C21 -12.7(4) . . . . ?
Cl1 Ru1 S1 C21 174.22(17) . . . . ?
N3 Ru1 S1 C3 -19.49(18) . . . . ?
C25 Ru1 S1 C3 -100.9(3) . . . . ?
C30 Ru1 S1 C3 -153.2(4) . . . . ?
C24 Ru1 S1 C3 147.3(3) . . . . ?
C23 Ru1 S1 C3 170.4(3) . . . . ?
C29 Ru1 S1 C3 -120.1(4) . . . . ?
Cl1 Ru1 S1 C3 66.85(16) . . . . ?
C25 Ru1 N3 N2 -24.8(5) . . . . ?
C30 Ru1 N3 N2 -81.9(4) . . . . ?
C24 Ru1 N3 N2 28.4(5) . . . . ?
C23 Ru1 N3 N2 -53.2(15) . . . . ?
C28 Ru1 N3 N2 9.5(4) . . . . ?
C29 Ru1 N3 N2 -60.0(5) . . . . ?
S1 Ru1 N3 N2 -167.2(3) . . . . ?
Cl1 Ru1 N3 N2 111.2(3) . . . . ?
C25 Ru1 N3 C2 157.6(4) . . . . ?
C30 Ru1 N3 C2 100.4(4) . . . . ?
C24 Ru1 N3 C2 -149.3(4) . . . . ?
C23 Ru1 N3 C2 129.1(14) . . . . ?
C28 Ru1 N3 C2 -168.2(4) . . . . ?
C29 Ru1 N3 C2 122.3(4) . . . . ?
S1 Ru1 N3 C2 15.1(3) . . . . ?
Cl1 Ru1 N3 C2 -66.4(3) . . . . ?
C15 C22 N1 N2 -83.7(5) . . . . ?
C11 C22 N1 N2 97.2(5) . . . . ?
C15 C22 N1 C1 98.8(5) . . . . ?
C11 C22 N1 C1 -80.3(5) . . . . ?
N2 N1 C1 C2 0.2(5) . . . . ?
C22 N1 C1 C2 177.9(4) . . . . ?
C2 N3 N2 N1 -0.1(4) . . . . ?
Ru1 N3 N2 N1 -178.0(3) . . . . ?
C1 N1 N2 N3 -0.1(4) . . . . ?
C22 N1 N2 N3 -177.9(4) . . . . ?
N1 C1 C2 N3 -0.3(5) . . . . ?
N1 C1 C2 C3 -179.7(5) . . . . ?
N2 N3 C2 C1 0.3(5) . . . . ?
Ru1 N3 C2 C1 178.3(3) . . . . ?
N2 N3 C2 C3 179.8(4) . . . . ?
Ru1 N3 C2 C3 -2.2(5) . . . . ?
C15 C22 C11 C12 0.1(7) . . . . ?
N1 C22 C11 C12 179.1(4) . . . . ?
C15 C22 C11 C9 179.9(5) . . . . ?
N1 C22 C11 C9 -1.1(7) . . . . ?
C1 C2 C3 S1 162.1(4) . . . . ?
N3 C2 C3 S1 -17.3(5) . . . . ?
C21 S1 C3 C2 -87.0(4) . . . . ?
Ru1 S1 C3 C2 24.4(3) . . . . ?
C11 C22 C15 C14 0.5(7) . . . . ?
N1 C22 C15 C14 -178.5(4) . . . . ?
C11 C22 C15 C16 -178.1(4) . . . . ?
N1 C22 C15 C16 3.0(6) . . . . ?
C3 S1 C21 C8 -135.9(4) . . . . ?
Ru1 S1 C21 C8 118.0(4) . . . . ?
C3 S1 C21 C20 48.1(5) . . . . ?
Ru1 S1 C21 C20 -57.9(5) . . . . ?
C22 C15 C16 C17 108.1(6) . . . . ?
C14 C15 C16 C17 -70.3(7) . . . . ?
C22 C15 C16 C26 -127.7(5) . . . . ?
C14 C15 C16 C26 53.8(7) . . . . ?
C20 C19 C18 C27 0.4(12) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
C8 C21 C20 C19 0.3(9) . . . . ?
S1 C21 C20 C19 176.1(5) . . . . ?
C12 C13 C14 C15 -1.0(8) . . . . ?
C22 C15 C14 C13 -0.1(7) . . . . ?
C16 C15 C14 C13 178.5(5) . . . . ?
C14 C13 C12 C11 1.6(8) . . . . ?
C22 C11 C12 C13 -1.2(8) . . . . ?
C9 C11 C12 C13 179.0(5) . . . . ?
C20 C21 C8 C27 0.8(9) . . . . ?
S1 C21 C8 C27 -175.3(5) . . . . ?
C22 C11 C9 C31 -117.8(6) . . . . ?
C12 C11 C9 C31 61.9(7) . . . . ?
C22 C11 C9 C10 118.2(6) . . . . ?
C12 C11 C9 C10 -62.0(7) . . . . ?
C29 C30 C23 C24 0.2(10) . . . . ?
Ru1 C30 C23 C24 -55.0(6) . . . . ?
C29 C30 C23 Ru1 55.3(6) . . . . ?
N3 Ru1 C23 C24 95.7(17) . . . . ?
C25 Ru1 C23 C24 66.6(5) . . . . ?
C30 Ru1 C23 C24 130.5(7) . . . . ?
C28 Ru1 C23 C24 29.4(4) . . . . ?
C29 Ru1 C23 C24 102.9(5) . . . . ?
S1 Ru1 C23 C24 -152.4(4) . . . . ?
Cl1 Ru1 C23 C24 -68.3(5) . . . . ?
N3 Ru1 C23 C30 -34.9(17) . . . . ?
C25 Ru1 C23 C30 -63.9(5) . . . . ?
C24 Ru1 C23 C30 -130.5(7) . . . . ?
C28 Ru1 C23 C30 -101.2(5) . . . . ?
C29 Ru1 C23 C30 -27.6(5) . . . . ?
S1 Ru1 C23 C30 77.1(5) . . . . ?
Cl1 Ru1 C23 C30 161.2(5) . . . . ?
C30 C23 C24 C28 0.3(10) . . . . ?
Ru1 C23 C24 C28 -54.3(5) . . . . ?
C30 C23 C24 Ru1 54.6(5) . . . . ?
C25 C28 C24 C23 0.1(9) . . . . ?
Ru1 C28 C24 C23 54.4(5) . . . . ?
C25 C28 C24 Ru1 -54.3(5) . . . . ?
N3 Ru1 C24 C23 -162.5(4) . . . . ?
C25 Ru1 C24 C23 -102.0(5) . . . . ?
C30 Ru1 C24 C23 -30.2(5) . . . . ?
C28 Ru1 C24 C23 -132.3(7) . . . . ?
C29 Ru1 C24 C23 -65.7(6) . . . . ?
S1 Ru1 C24 C23 39.5(6) . . . . ?
Cl1 Ru1 C24 C23 116.3(5) . . . . ?
N3 Ru1 C24 C28 -30.2(6) . . . . ?
C25 Ru1 C24 C28 30.3(5) . . . . ?
C30 Ru1 C24 C28 102.1(5) . . . . ?
C23 Ru1 C24 C28 132.3(7) . . . . ?
C29 Ru1 C24 C28 66.5(5) . . . . ?
S1 Ru1 C24 C28 171.8(4) . . . . ?
Cl1 Ru1 C24 C28 -111.4(4) . . . . ?
C19 C18 C27 C8 0.7(12) . . . . ?
C21 C8 C27 C18 -1.3(10) . . . . ?
C30 C29 C25 C28 1.5(10) . . . . ?
Ru1 C29 C25 C28 55.5(6) . . . . ?
C30 C29 C25 Ru1 -54.0(6) . . . . ?
C24 C28 C25 C29 -1.0(9) . . . . ?
Ru1 C28 C25 C29 -55.7(6) . . . . ?
C24 C28 C25 Ru1 54.7(5) . . . . ?
N3 Ru1 C25 C29 -108.9(5) . . . . ?
C30 Ru1 C25 C29 29.0(5) . . . . ?
C24 Ru1 C25 C29 102.8(5) . . . . ?
C23 Ru1 C25 C29 66.0(5) . . . . ?
C28 Ru1 C25 C29 133.5(6) . . . . ?
S1 Ru1 C25 C29 -31.6(6) . . . . ?
Cl1 Ru1 C25 C29 166.0(4) . . . . ?
N3 Ru1 C25 C28 117.6(4) . . . . ?
C30 Ru1 C25 C28 -104.4(5) . . . . ?
C24 Ru1 C25 C28 -30.7(4) . . . . ?
C23 Ru1 C25 C28 -67.5(5) . . . . ?
C29 Ru1 C25 C28 -133.5(6) . . . . ?
S1 Ru1 C25 C28 -165.1(3) . . . . ?
Cl1 Ru1 C25 C28 32.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 99.9
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 99.9
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1472953'
_audit_update_record             
;
2016-06-01 deposited with the CCDC.
2016-06-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Cl N3 Ru Se, F6 P'
_chemical_formula_sum            'C27 H31 Cl F6 N3 P Ru Se'
_chemical_formula_weight         758.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.7255(7)
_cell_length_b                   19.3313(13)
_cell_length_c                   16.6941(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.3640(10)
_cell_angle_gamma                90.00
_cell_volume                     3087.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7065
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.80

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      1.631
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512.0
_exptl_absorpt_coefficient_mu    1.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.525
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            29274
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5444
_reflns_number_gt                4559
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+2.7486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5444
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0546
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1215
_refine_ls_wR_factor_gt          0.1155
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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 0.52538(3) 0.125912(18) 0.82764(2) 0.04386(14) Uani 1 1 d . . .
Se1 Se 0.63106(5) 0.07708(2) 0.96158(2) 0.04913(15) Uani 1 1 d . . .
Cl1 Cl 0.33915(13) 0.05154(8) 0.85072(9) 0.0769(4) Uani 1 1 d . . .
C16 C 0.7042(5) -0.0715(2) 0.6385(3) 0.0480(10) Uani 1 1 d . . .
C18 C 0.6345(7) -0.1353(3) 0.5182(3) 0.0728(15) Uani 1 1 d . . .
H18 H 0.5665 -0.1583 0.4815 0.087 Uiso 1 1 calc R . .
N3 N 0.6096(4) 0.03617(17) 0.78743(19) 0.0416(8) Uani 1 1 d . . .
N2 N 0.6214(4) 0.02363(17) 0.7115(2) 0.0440(8) Uani 1 1 d . . .
N1 N 0.6730(4) -0.04048(17) 0.7119(2) 0.0464(8) Uani 1 1 d . . .
C13 C 0.6519(6) -0.0178(2) 0.9248(3) 0.0560(12) Uani 1 1 d . . .
H13A H 0.7381 -0.0374 0.9543 0.067 Uiso 1 1 calc R . .
H13B H 0.5748 -0.0458 0.9360 0.067 Uiso 1 1 calc R . .
C14 C 0.6542(4) -0.0190(2) 0.8356(2) 0.0445(10) Uani 1 1 d . . .
C15 C 0.6952(5) -0.0684(2) 0.7875(3) 0.0496(10) Uani 1 1 d . . .
H15 H 0.7307 -0.1120 0.8030 0.059 Uiso 1 1 calc R . .
C17 C 0.5970(5) -0.1045(2) 0.5868(3) 0.0532(11) Uani 1 1 d . . .
C10 C 0.4231(10) 0.1867(3) 0.7237(4) 0.102(3) Uani 1 1 d . . .
H10 H 0.3569 0.1650 0.6797 0.122 Uiso 1 1 calc R . .
C19 C 0.7690(7) -0.1325(3) 0.5033(3) 0.0780(17) Uani 1 1 d . . .
H19 H 0.7907 -0.1536 0.4571 0.094 Uiso 1 1 calc R . .
C20 C 0.8699(6) -0.0992(3) 0.5557(3) 0.0704(15) Uani 1 1 d . . .
H20 H 0.9600 -0.0973 0.5444 0.084 Uiso 1 1 calc R . .
C8 C 0.4769(11) 0.2298(3) 0.8611(4) 0.098(3) Uani 1 1 d . . .
H8 H 0.4484 0.2389 0.9135 0.118 Uiso 1 1 calc R . .
C21 C 0.8421(5) -0.0675(2) 0.6263(3) 0.0568(12) Uani 1 1 d . . .
C22 C 0.9567(6) -0.0311(3) 0.6843(4) 0.0726(15) Uani 1 1 d . . .
H22 H 0.9152 -0.0118 0.7288 0.087 Uiso 1 1 calc R . .
C27 C 0.3569(8) -0.0598(5) 0.5441(6) 0.149(4) Uani 1 1 d . . .
H27A H 0.3478 -0.0781 0.4899 0.223 Uiso 1 1 calc R . .
H27B H 0.3979 -0.0146 0.5460 0.223 Uiso 1 1 calc R . .
H27C H 0.2663 -0.0569 0.5590 0.223 Uiso 1 1 calc R . .
C25 C 0.4474(6) -0.1060(3) 0.6016(3) 0.0683(14) Uani 1 1 d . . .
H25 H 0.4483 -0.0881 0.6566 0.082 Uiso 1 1 calc R . .
C26 C 0.3868(9) -0.1782(4) 0.5983(5) 0.118(3) Uani 1 1 d . . .
H26A H 0.2987 -0.1771 0.6165 0.177 Uiso 1 1 calc R . .
H26B H 0.4500 -0.2082 0.6330 0.177 Uiso 1 1 calc R . .
H26C H 0.3733 -0.1950 0.5434 0.177 Uiso 1 1 calc R . .
C12 C 0.6585(9) 0.2040(4) 0.7876(8) 0.112(3) Uani 1 1 d . . .
H12 H 0.7574 0.1936 0.7884 0.134 Uiso 1 1 calc R . .
C11 C 0.5631(14) 0.1845(4) 0.7238(5) 0.110(3) Uani 1 1 d . . .
H11 H 0.5954 0.1595 0.6796 0.132 Uiso 1 1 calc R . .
C24 C 1.0203(10) 0.0282(4) 0.6437(6) 0.140(4) Uani 1 1 d . . .
H24A H 1.0587 0.0108 0.5986 0.210 Uiso 1 1 calc R . .
H24B H 1.0931 0.0494 0.6824 0.210 Uiso 1 1 calc R . .
H24C H 0.9493 0.0618 0.6246 0.210 Uiso 1 1 calc R . .
C7 C 0.6181(10) 0.2262(3) 0.8556(6) 0.107(3) Uani 1 1 d . . .
H7 H 0.6884 0.2319 0.9051 0.129 Uiso 1 1 calc R . .
C23 C 1.0711(9) -0.0814(4) 0.7214(5) 0.119(3) Uani 1 1 d . . .
H23A H 1.0307 -0.1186 0.7474 0.179 Uiso 1 1 calc R . .
H23B H 1.1387 -0.0577 0.7609 0.179 Uiso 1 1 calc R . .
H23C H 1.1161 -0.0997 0.6792 0.179 Uiso 1 1 calc R . .
C9 C 0.3790(7) 0.2101(4) 0.7940(6) 0.099(2) Uani 1 1 d . . .
H9 H 0.2810 0.2042 0.7996 0.119 Uiso 1 1 calc R . .
P1 P 0.51937(17) 0.75848(9) 0.86582(10) 0.0778(5) Uani 1 1 d . . .
C6 C 0.8243(5) 0.1060(3) 0.9798(3) 0.0584(12) Uani 1 1 d . . .
C1 C 0.9084(6) 0.0954(4) 0.9241(4) 0.0887(19) Uani 1 1 d . . .
H1 H 0.8749 0.0718 0.8760 0.106 Uiso 1 1 calc R . .
F1 F 0.5633(6) 0.8178(3) 0.9264(4) 0.177(3) Uani 1 1 d . . .
F2 F 0.6552(7) 0.7692(4) 0.8380(5) 0.224(4) Uani 1 1 d . . .
C5 C 0.8720(7) 0.1419(3) 1.0500(4) 0.0845(18) Uani 1 1 d . . .
H5 H 0.8146 0.1496 1.0880 0.101 Uiso 1 1 calc R . .
C2 C 1.0448(7) 0.1202(4) 0.9395(6) 0.106(2) Uani 1 1 d . . .
H2 H 1.1034 0.1126 0.9021 0.127 Uiso 1 1 calc R . .
F3 F 0.5758(8) 0.7057(3) 0.9307(4) 0.204(3) Uani 1 1 d . . .
C4 C 1.0093(9) 0.1669(4) 1.0630(6) 0.113(3) Uani 1 1 d . . .
H4 H 1.0436 0.1919 1.1099 0.136 Uiso 1 1 calc R . .
F4 F 0.4463(9) 0.8153(4) 0.8083(5) 0.222(3) Uani 1 1 d . . .
F5 F 0.4762(9) 0.7024(4) 0.8030(5) 0.245(4) Uani 1 1 d . . .
C3 C 1.0915(8) 0.1547(4) 1.0080(7) 0.113(3) Uani 1 1 d . . .
H3 H 1.1831 0.1708 1.0180 0.136 Uiso 1 1 calc R . .
F6 F 0.3773(6) 0.7541(4) 0.8934(6) 0.249(5) 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 N3 2.081(3) . ?
Ru1 C7 2.154(6) . ?
Ru1 C11 2.157(6) . ?
Ru1 C8 2.159(6) . ?
Ru1 C9 2.168(6) . ?
Ru1 C12 2.171(7) . ?
Ru1 C10 2.181(6) . ?
Ru1 Cl1 2.3973(14) . ?
Ru1 Se1 2.4741(6) . ?
Se1 C6 1.931(5) . ?
Se1 C13 1.957(4) . ?
C16 C17 1.384(7) . ?
C16 C21 1.394(7) . ?
C16 N1 1.445(5) . ?
C18 C19 1.376(8) . ?
C18 C17 1.396(7) . ?
C18 H18 0.9300 . ?
N3 N2 1.316(4) . ?
N3 C14 1.358(5) . ?
N2 N1 1.337(5) . ?
N1 C15 1.354(6) . ?
C13 C14 1.493(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.354(6) . ?
C15 H15 0.9300 . ?
C17 C25 1.519(7) . ?
C10 C11 1.362(12) . ?
C10 C9 1.396(11) . ?
C10 H10 0.9800 . ?
C19 C20 1.355(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(7) . ?
C20 H20 0.9300 . ?
C8 C9 1.387(10) . ?
C8 C7 1.394(12) . ?
C8 H8 0.9800 . ?
C21 C22 1.512(7) . ?
C22 C24 1.519(9) . ?
C22 C23 1.523(9) . ?
C22 H22 0.9800 . ?
C27 C25 1.480(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C25 C26 1.512(8) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 C11 1.335(13) . ?
C12 C7 1.337(12) . ?
C12 H12 0.9800 . ?
C11 H11 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7 H7 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C9 H9 0.9800 . ?
P1 F2 1.491(5) . ?
P1 F5 1.514(6) . ?
P1 F3 1.516(6) . ?
P1 F6 1.535(6) . ?
P1 F1 1.539(5) . ?
P1 F4 1.546(6) . ?
C6 C1 1.360(8) . ?
C6 C5 1.369(8) . ?
C1 C2 1.390(9) . ?
C1 H1 0.9300 . ?
C5 C4 1.399(10) . ?
C5 H5 0.9300 . ?
C2 C3 1.331(12) . ?
C2 H2 0.9300 . ?
C4 C3 1.342(12) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?

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
N3 Ru1 C7 130.3(3) . . ?
N3 Ru1 C11 92.6(2) . . ?
C7 Ru1 C11 64.9(3) . . ?
N3 Ru1 C8 167.4(3) . . ?
C7 Ru1 C8 37.7(3) . . ?
C11 Ru1 C8 78.2(2) . . ?
N3 Ru1 C9 145.1(3) . . ?
C7 Ru1 C9 67.1(3) . . ?
C11 Ru1 C9 66.2(3) . . ?
C8 Ru1 C9 37.4(3) . . ?
N3 Ru1 C12 100.9(3) . . ?
C7 Ru1 C12 36.0(3) . . ?
C11 Ru1 C12 35.9(3) . . ?
C8 Ru1 C12 66.6(3) . . ?
C9 Ru1 C12 78.4(3) . . ?
N3 Ru1 C10 110.0(2) . . ?
C7 Ru1 C10 78.5(3) . . ?
C11 Ru1 C10 36.6(3) . . ?
C8 Ru1 C10 67.4(3) . . ?
C9 Ru1 C10 37.4(3) . . ?
C12 Ru1 C10 66.0(3) . . ?
N3 Ru1 Cl1 84.53(10) . . ?
C7 Ru1 Cl1 143.5(3) . . ?
C11 Ru1 Cl1 133.4(4) . . ?
C8 Ru1 Cl1 108.0(3) . . ?
C9 Ru1 Cl1 90.7(2) . . ?
C12 Ru1 Cl1 167.5(3) . . ?
C10 Ru1 Cl1 101.6(3) . . ?
N3 Ru1 Se1 81.36(9) . . ?
C7 Ru1 Se1 93.3(2) . . ?
C11 Ru1 Se1 145.5(4) . . ?
C8 Ru1 Se1 101.3(2) . . ?
C9 Ru1 Se1 131.8(2) . . ?
C12 Ru1 Se1 111.7(3) . . ?
C10 Ru1 Se1 168.6(2) . . ?
Cl1 Ru1 Se1 80.15(4) . . ?
C6 Se1 C13 99.7(2) . . ?
C6 Se1 Ru1 105.43(15) . . ?
C13 Se1 Ru1 97.10(14) . . ?
C17 C16 C21 124.8(4) . . ?
C17 C16 N1 118.0(4) . . ?
C21 C16 N1 117.1(4) . . ?
C19 C18 C17 122.0(5) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
N2 N3 C14 110.6(3) . . ?
N2 N3 Ru1 124.9(3) . . ?
C14 N3 Ru1 124.5(3) . . ?
N3 N2 N1 105.2(3) . . ?
N2 N1 C15 111.8(3) . . ?
N2 N1 C16 121.1(3) . . ?
C15 N1 C16 127.0(4) . . ?
C14 C13 Se1 110.4(3) . . ?
C14 C13 H13A 109.6 . . ?
Se1 C13 H13A 109.6 . . ?
C14 C13 H13B 109.6 . . ?
Se1 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 N3 107.5(4) . . ?
C15 C14 C13 131.3(4) . . ?
N3 C14 C13 121.2(4) . . ?
N1 C15 C14 104.8(4) . . ?
N1 C15 H15 127.6 . . ?
C14 C15 H15 127.6 . . ?
C16 C17 C18 115.4(5) . . ?
C16 C17 C25 122.9(4) . . ?
C18 C17 C25 121.6(5) . . ?
C11 C10 C9 117.9(7) . . ?
C11 C10 Ru1 70.7(4) . . ?
C9 C10 Ru1 70.8(4) . . ?
C11 C10 H10 120.6 . . ?
C9 C10 H10 120.6 . . ?
Ru1 C10 H10 120.6 . . ?
C20 C19 C18 120.2(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.7(5) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C9 C8 C7 118.3(6) . . ?
C9 C8 Ru1 71.7(3) . . ?
C7 C8 Ru1 70.9(3) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
Ru1 C8 H8 120.5 . . ?
C16 C21 C20 115.9(5) . . ?
C16 C21 C22 123.3(4) . . ?
C20 C21 C22 120.8(5) . . ?
C21 C22 C24 112.2(5) . . ?
C21 C22 C23 111.3(5) . . ?
C24 C22 C23 109.6(6) . . ?
C21 C22 H22 107.8 . . ?
C24 C22 H22 107.8 . . ?
C23 C22 H22 107.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C25 C26 110.5(6) . . ?
C27 C25 C17 111.0(5) . . ?
C26 C25 C17 112.9(5) . . ?
C27 C25 H25 107.4 . . ?
C26 C25 H25 107.4 . . ?
C17 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 C7 120.0(8) . . ?
C11 C12 Ru1 71.5(5) . . ?
C7 C12 Ru1 71.3(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
Ru1 C12 H12 119.5 . . ?
C12 C11 C10 122.9(7) . . ?
C12 C11 Ru1 72.6(4) . . ?
C10 C11 Ru1 72.7(4) . . ?
C12 C11 H11 118.0 . . ?
C10 C11 H11 118.0 . . ?
Ru1 C11 H11 118.0 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C12 C7 C8 121.0(7) . . ?
C12 C7 Ru1 72.7(4) . . ?
C8 C7 Ru1 71.4(4) . . ?
C12 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
Ru1 C7 H7 119.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C8 C9 C10 119.9(7) . . ?
C8 C9 Ru1 71.0(3) . . ?
C10 C9 Ru1 71.8(3) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
Ru1 C9 H9 119.6 . . ?
F2 P1 F5 92.0(5) . . ?
F2 P1 F3 95.1(5) . . ?
F5 P1 F3 91.8(4) . . ?
F2 P1 F6 175.1(4) . . ?
F5 P1 F6 90.9(5) . . ?
F3 P1 F6 88.8(4) . . ?
F2 P1 F1 86.8(3) . . ?
F5 P1 F1 177.4(5) . . ?
F3 P1 F1 90.6(4) . . ?
F6 P1 F1 90.1(5) . . ?
F2 P1 F4 92.4(5) . . ?
F5 P1 F4 92.3(5) . . ?
F3 P1 F4 171.3(5) . . ?
F6 P1 F4 83.5(4) . . ?
F1 P1 F4 85.4(4) . . ?
C1 C6 C5 120.5(5) . . ?
C1 C6 Se1 122.5(4) . . ?
C5 C6 Se1 116.9(4) . . ?
C6 C1 C2 119.5(7) . . ?
C6 C1 H1 120.2 . . ?
C2 C1 H1 120.2 . . ?
C6 C5 C4 118.4(7) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
C3 C2 C1 119.9(8) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C4 C5 120.1(7) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C2 C3 C4 121.5(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N3 Ru1 Se1 C6 84.20(18) . . . . ?
C7 Ru1 Se1 C6 -46.1(4) . . . . ?
C11 Ru1 Se1 C6 2.3(4) . . . . ?
C8 Ru1 Se1 C6 -83.3(3) . . . . ?
C9 Ru1 Se1 C6 -107.9(3) . . . . ?
C12 Ru1 Se1 C6 -14.2(3) . . . . ?
C10 Ru1 Se1 C6 -90.0(14) . . . . ?
Cl1 Ru1 Se1 C6 170.10(16) . . . . ?
N3 Ru1 Se1 C13 -17.92(18) . . . . ?
C7 Ru1 Se1 C13 -148.2(4) . . . . ?
C11 Ru1 Se1 C13 -99.8(4) . . . . ?
C8 Ru1 Se1 C13 174.6(3) . . . . ?
C9 Ru1 Se1 C13 150.0(3) . . . . ?
C12 Ru1 Se1 C13 -116.3(3) . . . . ?
C10 Ru1 Se1 C13 167.8(14) . . . . ?
Cl1 Ru1 Se1 C13 67.98(16) . . . . ?
C7 Ru1 N3 N2 -80.7(4) . . . . ?
C11 Ru1 N3 N2 -21.9(5) . . . . ?
C8 Ru1 N3 N2 -64.6(12) . . . . ?
C9 Ru1 N3 N2 28.1(5) . . . . ?
C12 Ru1 N3 N2 -57.2(5) . . . . ?
C10 Ru1 N3 N2 11.0(4) . . . . ?
Cl1 Ru1 N3 N2 111.4(3) . . . . ?
Se1 Ru1 N3 N2 -167.8(3) . . . . ?
C7 Ru1 N3 C14 102.5(4) . . . . ?
C11 Ru1 N3 C14 161.2(5) . . . . ?
C8 Ru1 N3 C14 118.6(11) . . . . ?
C9 Ru1 N3 C14 -148.7(4) . . . . ?
C12 Ru1 N3 C14 126.0(5) . . . . ?
C10 Ru1 N3 C14 -165.8(4) . . . . ?
Cl1 Ru1 N3 C14 -65.4(3) . . . . ?
Se1 Ru1 N3 C14 15.4(3) . . . . ?
C14 N3 N2 N1 0.5(4) . . . . ?
Ru1 N3 N2 N1 -176.7(3) . . . . ?
N3 N2 N1 C15 -0.5(5) . . . . ?
N3 N2 N1 C16 -178.1(4) . . . . ?
C17 C16 N1 N2 -85.5(5) . . . . ?
C21 C16 N1 N2 96.2(5) . . . . ?
C17 C16 N1 C15 97.3(6) . . . . ?
C21 C16 N1 C15 -80.9(6) . . . . ?
C6 Se1 C13 C14 -84.7(4) . . . . ?
Ru1 Se1 C13 C14 22.4(3) . . . . ?
N2 N3 C14 C15 -0.3(5) . . . . ?
Ru1 N3 C14 C15 176.9(3) . . . . ?
N2 N3 C14 C13 179.9(4) . . . . ?
Ru1 N3 C14 C13 -2.9(6) . . . . ?
Se1 C13 C14 C15 164.1(4) . . . . ?
Se1 C13 C14 N3 -16.2(5) . . . . ?
N2 N1 C15 C14 0.4(5) . . . . ?
C16 N1 C15 C14 177.7(4) . . . . ?
N3 C14 C15 N1 0.0(5) . . . . ?
C13 C14 C15 N1 179.7(5) . . . . ?
C21 C16 C17 C18 -0.1(7) . . . . ?
N1 C16 C17 C18 -178.2(4) . . . . ?
C21 C16 C17 C25 -178.4(5) . . . . ?
N1 C16 C17 C25 3.5(7) . . . . ?
C19 C18 C17 C16 -0.2(8) . . . . ?
C19 C18 C17 C25 178.2(5) . . . . ?
N3 Ru1 C10 C11 -65.8(5) . . . . ?
C7 Ru1 C10 C11 63.2(5) . . . . ?
C8 Ru1 C10 C11 101.0(5) . . . . ?
C9 Ru1 C10 C11 130.3(7) . . . . ?
C12 Ru1 C10 C11 27.5(5) . . . . ?
Cl1 Ru1 C10 C11 -154.1(5) . . . . ?
Se1 Ru1 C10 C11 108.2(15) . . . . ?
N3 Ru1 C10 C9 163.9(4) . . . . ?
C7 Ru1 C10 C9 -67.1(5) . . . . ?
C11 Ru1 C10 C9 -130.3(7) . . . . ?
C8 Ru1 C10 C9 -29.3(5) . . . . ?
C12 Ru1 C10 C9 -102.7(6) . . . . ?
Cl1 Ru1 C10 C9 75.6(5) . . . . ?
Se1 Ru1 C10 C9 -22.1(17) . . . . ?
C17 C18 C19 C20 -0.2(9) . . . . ?
C18 C19 C20 C21 0.8(9) . . . . ?
N3 Ru1 C8 C9 109.8(12) . . . . ?
C7 Ru1 C8 C9 130.0(7) . . . . ?
C11 Ru1 C8 C9 66.0(5) . . . . ?
C12 Ru1 C8 C9 101.8(6) . . . . ?
C10 Ru1 C8 C9 29.3(5) . . . . ?
Cl1 Ru1 C8 C9 -66.0(5) . . . . ?
Se1 Ru1 C8 C9 -149.2(4) . . . . ?
N3 Ru1 C8 C7 -20.2(14) . . . . ?
C11 Ru1 C8 C7 -64.0(5) . . . . ?
C9 Ru1 C8 C7 -130.0(7) . . . . ?
C12 Ru1 C8 C7 -28.2(5) . . . . ?
C10 Ru1 C8 C7 -100.7(5) . . . . ?
Cl1 Ru1 C8 C7 163.9(4) . . . . ?
Se1 Ru1 C8 C7 80.7(5) . . . . ?
C17 C16 C21 C20 0.7(7) . . . . ?
N1 C16 C21 C20 178.8(4) . . . . ?
C17 C16 C21 C22 -179.8(5) . . . . ?
N1 C16 C21 C22 -1.7(7) . . . . ?
C19 C20 C21 C16 -1.0(8) . . . . ?
C19 C20 C21 C22 179.4(5) . . . . ?
C16 C21 C22 C24 -119.3(7) . . . . ?
C20 C21 C22 C24 60.1(8) . . . . ?
C16 C21 C22 C23 117.4(6) . . . . ?
C20 C21 C22 C23 -63.2(7) . . . . ?
C16 C17 C25 C27 106.7(7) . . . . ?
C18 C17 C25 C27 -71.5(8) . . . . ?
C16 C17 C25 C26 -128.5(6) . . . . ?
C18 C17 C25 C26 53.3(7) . . . . ?
N3 Ru1 C12 C11 79.2(5) . . . . ?
C7 Ru1 C12 C11 -132.0(7) . . . . ?
C8 Ru1 C12 C11 -102.6(5) . . . . ?
C9 Ru1 C12 C11 -65.3(5) . . . . ?
C10 Ru1 C12 C11 -28.0(5) . . . . ?
Cl1 Ru1 C12 C11 -35.6(19) . . . . ?
Se1 Ru1 C12 C11 164.1(4) . . . . ?
N3 Ru1 C12 C7 -148.8(5) . . . . ?
C11 Ru1 C12 C7 132.0(7) . . . . ?
C8 Ru1 C12 C7 29.4(5) . . . . ?
C9 Ru1 C12 C7 66.8(5) . . . . ?
C10 Ru1 C12 C7 104.0(5) . . . . ?
Cl1 Ru1 C12 C7 96.5(18) . . . . ?
Se1 Ru1 C12 C7 -63.8(5) . . . . ?
C7 C12 C11 C10 0.7(11) . . . . ?
Ru1 C12 C11 C10 55.0(6) . . . . ?
C7 C12 C11 Ru1 -54.3(6) . . . . ?
C9 C10 C11 C12 -0.3(10) . . . . ?
Ru1 C10 C11 C12 -54.9(6) . . . . ?
C9 C10 C11 Ru1 54.6(6) . . . . ?
N3 Ru1 C11 C12 -105.1(5) . . . . ?
C7 Ru1 C11 C12 28.8(5) . . . . ?
C8 Ru1 C11 C12 66.2(5) . . . . ?
C9 Ru1 C11 C12 103.5(6) . . . . ?
C10 Ru1 C11 C12 134.0(7) . . . . ?
Cl1 Ru1 C11 C12 170.0(4) . . . . ?
Se1 Ru1 C11 C12 -26.6(7) . . . . ?
N3 Ru1 C11 C10 120.9(5) . . . . ?
C7 Ru1 C11 C10 -105.1(5) . . . . ?
C8 Ru1 C11 C10 -67.8(5) . . . . ?
C9 Ru1 C11 C10 -30.4(4) . . . . ?
C12 Ru1 C11 C10 -134.0(7) . . . . ?
Cl1 Ru1 C11 C10 36.0(6) . . . . ?
Se1 Ru1 C11 C10 -160.6(4) . . . . ?
C11 C12 C7 C8 -0.3(11) . . . . ?
Ru1 C12 C7 C8 -54.7(6) . . . . ?
C11 C12 C7 Ru1 54.4(6) . . . . ?
C9 C8 C7 C12 -0.4(10) . . . . ?
Ru1 C8 C7 C12 55.3(6) . . . . ?
C9 C8 C7 Ru1 -55.6(5) . . . . ?
N3 Ru1 C7 C12 41.9(6) . . . . ?
C11 Ru1 C7 C12 -28.8(5) . . . . ?
C8 Ru1 C7 C12 -132.5(7) . . . . ?
C9 Ru1 C7 C12 -102.2(6) . . . . ?
C10 Ru1 C7 C12 -64.7(5) . . . . ?
Cl1 Ru1 C7 C12 -158.8(5) . . . . ?
Se1 Ru1 C7 C12 123.3(5) . . . . ?
N3 Ru1 C7 C8 174.3(4) . . . . ?
C11 Ru1 C7 C8 103.7(5) . . . . ?
C9 Ru1 C7 C8 30.3(4) . . . . ?
C12 Ru1 C7 C8 132.5(7) . . . . ?
C10 Ru1 C7 C8 67.7(5) . . . . ?
Cl1 Ru1 C7 C8 -26.3(6) . . . . ?
Se1 Ru1 C7 C8 -104.2(5) . . . . ?
C7 C8 C9 C10 0.7(10) . . . . ?
Ru1 C8 C9 C10 -54.6(6) . . . . ?
C7 C8 C9 Ru1 55.3(5) . . . . ?
C11 C10 C9 C8 -0.3(10) . . . . ?
Ru1 C10 C9 C8 54.2(6) . . . . ?
C11 C10 C9 Ru1 -54.5(6) . . . . ?
N3 Ru1 C9 C8 -159.0(4) . . . . ?
C7 Ru1 C9 C8 -30.6(5) . . . . ?
C11 Ru1 C9 C8 -102.1(5) . . . . ?
C12 Ru1 C9 C8 -66.5(5) . . . . ?
C10 Ru1 C9 C8 -131.9(7) . . . . ?
Cl1 Ru1 C9 C8 119.7(5) . . . . ?
Se1 Ru1 C9 C8 42.3(6) . . . . ?
N3 Ru1 C9 C10 -27.0(7) . . . . ?
C7 Ru1 C9 C10 101.4(6) . . . . ?
C11 Ru1 C9 C10 29.8(5) . . . . ?
C8 Ru1 C9 C10 131.9(7) . . . . ?
C12 Ru1 C9 C10 65.4(6) . . . . ?
Cl1 Ru1 C9 C10 -108.4(5) . . . . ?
Se1 Ru1 C9 C10 174.3(4) . . . . ?
C13 Se1 C6 C1 48.1(5) . . . . ?
Ru1 Se1 C6 C1 -52.1(5) . . . . ?
C13 Se1 C6 C5 -135.8(4) . . . . ?
Ru1 Se1 C6 C5 124.0(4) . . . . ?
C5 C6 C1 C2 1.3(10) . . . . ?
Se1 C6 C1 C2 177.3(5) . . . . ?
C1 C6 C5 C4 -0.5(9) . . . . ?
Se1 C6 C5 C4 -176.7(5) . . . . ?
C6 C1 C2 C3 -0.9(11) . . . . ?
C6 C5 C4 C3 -0.8(11) . . . . ?
C1 C2 C3 C4 -0.4(13) . . . . ?
C5 C4 C3 C2 1.2(13) . . . . ?

_diffrn_measured_fraction_theta_max 98.9
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 98.9
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.432
_refine_diff_density_rms         0.085
