# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_cbmet
_database_code_depnum_ccdc_archive 'CCDC 1456936'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;
_publcif_datablock.id            {a2b9dbdd-7dde-4ea2-ac82-a08ffa5bf376}

_audit_creation_date             2010-09-14T17:57:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        CBMet
_chemical_name_common            cis-[RuCl(CH3OH)(dppb)(bipy)](PF6)
_chemical_formula_moiety         'C39 H40 Cl N2 O P2 Ru, F6 P, C H4 O'
_chemical_formula_sum            'C40 H44 Cl F6 N2 O2 P3 Ru'
_chemical_formula_weight         928.2
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Pbca
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.8352(11)
_cell_length_b                   19.9178(7)
_cell_length_c                   21.3951(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8026.5(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    52879
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26.4
_cell_measurement_wavelength     0.71073

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

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.024
0 0 1 0.028
1 0 0 0.054
-1 0 0 0.051
0 1 0 0.08
0 -1 0 0.081

_exptl_special_details           ?

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

_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_T_max  0.966

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

_diffrn_source                   'Enraf Nonius FR590'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      0.180745E-1
_diffrn_orient_matrix_ub_12      0.461516E-1
_diffrn_orient_matrix_ub_13      -0.92428E-2
_diffrn_orient_matrix_ub_21      -0.266673E-1
_diffrn_orient_matrix_ub_22      0
_diffrn_orient_matrix_ub_23      -0.404159E-1
_diffrn_orient_matrix_ub_31      -0.422012E-1
_diffrn_orient_matrix_ub_32      0.197664E-1
_diffrn_orient_matrix_ub_33      0.215805E-1
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.048
_diffrn_reflns_number            55540
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_reflns_number_total             8202
_reflns_number_gt                5719
_reflns_threshold_expression     >2σ(I)
_diffrn_reflns_reduction_process 
;
 Scaled and merged with SORTAV
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;

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

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0790P)²+4.6108P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8202
_refine_ls_number_parameters     511
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.072

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.291717(15) 0.072850(15) 0.267249(14) 0.04426(12) Uani 1 1 d . . .
P2 P 0.37888(5) 0.00292(5) 0.30986(5) 0.0480(2) Uani 1 1 d . . .
Cl1 Cl 0.38534(5) 0.14333(5) 0.22609(5) 0.0571(3) Uani 1 1 d . . .
P1 P 0.29029(5) 0.01919(5) 0.17304(5) 0.0486(2) Uani 1 1 d . . .
P3 P 0.02003(8) 0.33475(7) 0.01098(6) 0.0763(4) Uani 1 1 d . . .
O1S O 0.29503(15) 0.14582(15) 0.34739(14) 0.0604(7) Uani 1 1 d . . .
H1S H 0.3237 0.1755 0.3481 0.091 Uiso 1 1 d R . .
C231 C 0.4634(2) -0.0053(2) 0.2658(2) 0.0580(10) Uani 1 1 d . . .
H23A H 0.4711 0.0358 0.2426 0.07 Uiso 1 1 calc R . .
H23B H 0.5019 -0.0096 0.2957 0.07 Uiso 1 1 calc R . .
N1 N 0.20274(15) 0.03803(17) 0.31510(15) 0.0490(8) Uani 1 1 d . . .
C222 C 0.3114(2) -0.1249(2) 0.3112(2) 0.0566(10) Uani 1 1 d . . .
H222 H 0.2751 -0.1054 0.2879 0.068 Uiso 1 1 calc R . .
C122 C 0.2501(3) -0.0998(2) 0.1103(2) 0.0663(12) Uani 1 1 d . . .
H122 H 0.2907 -0.0932 0.0864 0.08 Uiso 1 1 calc R . .
C232 C 0.4673(2) -0.0640(2) 0.2206(2) 0.0606(11) Uani 1 1 d . . .
H23C H 0.4739 -0.1048 0.2445 0.073 Uiso 1 1 calc R . .
H23D H 0.509 -0.0582 0.1945 0.073 Uiso 1 1 calc R . .
C3 C 0.0857(2) 0.0203(2) 0.3925(2) 0.0653(12) Uani 1 1 d . . .
H3 H 0.0465 0.0141 0.4184 0.078 Uiso 1 1 calc R . .
C223 C 0.3088(3) -0.1931(2) 0.3248(2) 0.0684(12) Uani 1 1 d . . .
H223 H 0.2706 -0.2188 0.3112 0.082 Uiso 1 1 calc R . .
C211 C 0.4104(2) 0.0403(2) 0.38301(19) 0.0516(9) Uani 1 1 d . . .
C224 C 0.3630(3) -0.2229(2) 0.3584(2) 0.0690(12) Uani 1 1 d . . .
H224 H 0.3614 -0.2686 0.3673 0.083 Uiso 1 1 calc R . .
N2 N 0.21158(16) 0.14073(16) 0.23601(15) 0.0481(7) Uani 1 1 d . . .
C7 C 0.0879(2) 0.1658(2) 0.2392(2) 0.0612(11) Uani 1 1 d . . .
H7 H 0.0429 0.1567 0.255 0.073 Uiso 1 1 calc R . .
C8 C 0.0968(2) 0.2156(2) 0.1968(2) 0.0683(12) Uani 1 1 d . . .
H8 H 0.0579 0.24 0.1826 0.082 Uiso 1 1 calc R . .
C216 C 0.4542(2) 0.0958(2) 0.3801(2) 0.0628(11) Uani 1 1 d . . .
H216 H 0.4703 0.1111 0.3415 0.075 Uiso 1 1 calc R . .
F1 F -0.0366(2) 0.2784(2) 0.0001(2) 0.1513(18) Uani 1 1 d . A .
C221 C 0.3678(2) -0.0855(2) 0.33214(19) 0.0525(9) Uani 1 1 d . . .
C126 C 0.1722(2) -0.0658(2) 0.1919(2) 0.0655(12) Uani 1 1 d . . .
H126 H 0.16 -0.0367 0.2242 0.079 Uiso 1 1 calc R . .
C213 C 0.4091(3) 0.0513(3) 0.4950(2) 0.0770(14) Uani 1 1 d . . .
H213 H 0.3944 0.0361 0.534 0.092 Uiso 1 1 calc R . .
C1 C 0.2025(2) -0.0070(2) 0.3612(2) 0.0549(10) Uani 1 1 d . . .
H1 H 0.2432 -0.0326 0.3673 0.066 Uiso 1 1 calc R . .
C131 C 0.3772(2) -0.0095(2) 0.1447(2) 0.0551(10) Uani 1 1 d . . .
H13A H 0.374 -0.0185 0.1002 0.066 Uiso 1 1 calc R . .
H13B H 0.4117 0.026 0.1507 0.066 Uiso 1 1 calc R . .
C121 C 0.2337(2) -0.0547(2) 0.15782(19) 0.0529(9) Uani 1 1 d . . .
C225 C 0.4191(3) -0.1846(2) 0.3788(2) 0.0699(12) Uani 1 1 d . . .
H225 H 0.4557 -0.2045 0.4015 0.084 Uiso 1 1 calc R . .
C4 C 0.0840(2) 0.0676(2) 0.3457(2) 0.0600(11) Uani 1 1 d . . .
H4 H 0.0438 0.0941 0.3402 0.072 Uiso 1 1 calc R . .
C214 C 0.4521(3) 0.1064(3) 0.4905(3) 0.0790(14) Uani 1 1 d . . .
H214 H 0.4662 0.1287 0.5266 0.095 Uiso 1 1 calc R . .
C9 C 0.1641(2) 0.2298(2) 0.1749(2) 0.0634(11) Uani 1 1 d . . .
H9 H 0.1714 0.2646 0.1466 0.076 Uiso 1 1 calc R . .
C116 C 0.3109(2) 0.1139(2) 0.0770(2) 0.0612(11) Uani 1 1 d . . .
H116 H 0.3586 0.1122 0.088 0.073 Uiso 1 1 calc R . .
C2 C 0.1455(2) -0.0178(2) 0.4006(2) 0.0649(11) Uani 1 1 d . . .
H2 H 0.1477 -0.0501 0.4319 0.078 Uiso 1 1 calc R . .
C1S C 0.2684(3) 0.1454(3) 0.4103(2) 0.0794(14) Uani 1 1 d . . .
H1S1 H 0.2241 0.1216 0.4116 0.119 Uiso 1 1 calc R . .
H1S2 H 0.2612 0.1907 0.4242 0.119 Uiso 1 1 calc R . .
H1S3 H 0.302 0.1235 0.4372 0.119 Uiso 1 1 calc R . .
C125 C 0.1288(3) -0.1200(3) 0.1779(3) 0.0765(14) Uani 1 1 d . . .
H125 H 0.0868 -0.1257 0.2001 0.092 Uiso 1 1 calc R . .
C112 C 0.1910(2) 0.0779(2) 0.0907(2) 0.0610(11) Uani 1 1 d . . .
H112 H 0.1571 0.052 0.1111 0.073 Uiso 1 1 calc R . .
C132 C 0.4032(2) -0.0732(2) 0.1782(2) 0.0583(11) Uani 1 1 d . . .
H13C H 0.3644 -0.091 0.2031 0.07 Uiso 1 1 calc R . .
H13D H 0.4149 -0.1066 0.1469 0.07 Uiso 1 1 calc R . .
C115 C 0.2898(3) 0.1563(3) 0.0295(2) 0.0766(14) Uani 1 1 d . . .
H115 H 0.3232 0.1828 0.0091 0.092 Uiso 1 1 calc R . .
C212 C 0.3878(2) 0.0182(2) 0.4414(2) 0.0636(11) Uani 1 1 d . . .
H212 H 0.3582 -0.0191 0.4444 0.076 Uiso 1 1 calc R . .
O2S O 0.3827(3) 0.2534(3) 0.3649(3) 0.1366(19) Uani 1 1 d . . .
H2S H 0.4147 0.2567 0.3908 0.205 Uiso 1 1 calc R . .
C123 C 0.2068(3) -0.1543(3) 0.0984(3) 0.0782(14) Uani 1 1 d . . .
H123 H 0.2188 -0.1842 0.0667 0.094 Uiso 1 1 calc R . .
C215 C 0.4743(3) 0.1287(3) 0.4343(3) 0.0737(13) Uani 1 1 d . . .
H215 H 0.5033 0.1665 0.432 0.088 Uiso 1 1 calc R . .
C111 C 0.2627(2) 0.0739(2) 0.10865(19) 0.0550(10) Uani 1 1 d . . .
C226 C 0.4216(2) -0.1170(2) 0.3657(2) 0.0627(11) Uani 1 1 d . . .
H226 H 0.46 -0.0919 0.3797 0.075 Uiso 1 1 calc R . .
C113 C 0.1704(3) 0.1209(3) 0.0423(2) 0.0747(14) Uani 1 1 d . . .
H113 H 0.1229 0.123 0.0305 0.09 Uiso 1 1 calc R . .
C6 C 0.1457(2) 0.1284(2) 0.25916(18) 0.0496(9) Uani 1 1 d . . .
C124 C 0.1458(3) -0.1647(3) 0.1330(3) 0.0787(14) Uani 1 1 d . . .
H124 H 0.1171 -0.2018 0.1254 0.094 Uiso 1 1 calc R . .
C5 C 0.1422(2) 0.07583(19) 0.30671(19) 0.0498(9) Uani 1 1 d . . .
C10 C 0.2199(2) 0.1915(2) 0.1956(2) 0.0562(10) Uani 1 1 d . . .
H10 H 0.2653 0.2012 0.181 0.067 Uiso 1 1 calc R . .
C114 C 0.2195(3) 0.1596(3) 0.0122(3) 0.0823(15) Uani 1 1 d . . .
H114 H 0.2054 0.1882 -0.0199 0.099 Uiso 1 1 calc R . .
C2S C 0.3911(4) 0.3009(4) 0.3205(4) 0.125(3) Uani 1 1 d . . .
H2S1 H 0.3813 0.3443 0.338 0.188 Uiso 1 1 calc R . .
H2S2 H 0.3589 0.2923 0.2867 0.188 Uiso 1 1 calc R . .
H2S3 H 0.439 0.2998 0.3053 0.188 Uiso 1 1 calc R . .
F2 F -0.0362(6) 0.3604(5) 0.0586(7) 0.172(4) Uani 0.5 1 d P A .
F3 F -0.0213(6) 0.3815(5) -0.0406(4) 0.121(2) Uani 0.5 1 d P A .
F4 F 0.0751(5) 0.3239(5) -0.0418(5) 0.138(2) Uani 0.5 1 d P A .
F5 F 0.0603(7) 0.2975(7) 0.0624(5) 0.136(4) Uani 0.5 1 d P A .
F6 F 0.0737(3) 0.3924(3) 0.0228(2) 0.167(2) Uani 1 1 d . A .
F5A F 0.0177(7) 0.3155(7) 0.0840(6) 0.136(4) Uani 0.5 1 d P A 2
F2A F -0.0293(6) 0.3924(5) 0.0104(7) 0.172(4) Uani 0.5 1 d P A 2
F3A F 0.0225(6) 0.3359(5) -0.0609(4) 0.121(2) Uani 0.5 1 d P A 2
F4A F 0.0704(5) 0.2676(5) 0.0078(5) 0.138(2) Uani 0.5 1 d P A 2



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.083(3) . ?
Ru1 N2 2.134(3) . ?
Ru1 O1S 2.249(3) . ?
Ru1 P1 2.2816(11) . ?
Ru1 P2 2.3381(10) . ?
Ru1 Cl1 2.4198(10) . ?
P2 C211 1.832(4) . ?
P2 C221 1.837(4) . ?
P2 C231 1.856(4) . ?
P1 C111 1.832(4) . ?
P1 C131 1.836(4) . ?
P1 C121 1.846(4) . ?
P3 F2A 1.476(11) . ?
P3 F5 1.529(13) . ?
P3 F3A 1.538(8) . ?
P3 F4 1.548(9) . ?
P3 F6 1.550(4) . ?
P3 F2 1.556(9) . ?
P3 F1 1.566(4) . ?
P3 F5A 1.610(12) . ?
P3 F3 1.639(9) . ?
P3 F4A 1.641(9) . ?
O1S C1S 1.437(6) . ?
O1S H1S 0.8004 . ?
C231 C232 1.519(6) . ?
C231 H23A 0.97 . ?
C231 H23B 0.97 . ?
N1 C1 1.333(5) . ?
N1 C5 1.378(5) . ?
C222 C223 1.390(6) . ?
C222 C221 1.396(6) . ?
C222 H222 0.93 . ?
C122 C123 1.381(7) . ?
C122 C121 1.390(6) . ?
C122 H122 0.93 . ?
C232 C132 1.520(6) . ?
C232 H23C 0.97 . ?
C232 H23D 0.97 . ?
C3 C2 1.369(6) . ?
C3 C4 1.376(6) . ?
C3 H3 0.93 . ?
C223 C224 1.382(7) . ?
C223 H223 0.93 . ?
C211 C216 1.381(6) . ?
C211 C212 1.392(6) . ?
C224 C225 1.375(7) . ?
C224 H224 0.93 . ?
N2 C10 1.340(5) . ?
N2 C6 1.359(5) . ?
C7 C8 1.355(7) . ?
C7 C6 1.387(6) . ?
C7 H7 0.93 . ?
C8 C9 1.380(6) . ?
C8 H8 0.93 . ?
C216 C215 1.386(6) . ?
C216 H216 0.93 . ?
C221 C226 1.391(6) . ?
C126 C121 1.387(6) . ?
C126 C125 1.387(6) . ?
C126 H126 0.93 . ?
C213 C214 1.367(7) . ?
C213 C212 1.383(6) . ?
C213 H213 0.93 . ?
C1 C2 1.383(6) . ?
C1 H1 0.93 . ?
C131 C132 1.538(6) . ?
C131 H13A 0.97 . ?
C131 H13B 0.97 . ?
C225 C226 1.375(6) . ?
C225 H225 0.93 . ?
C4 C5 1.388(6) . ?
C4 H4 0.93 . ?
C214 C215 1.348(7) . ?
C214 H214 0.93 . ?
C9 C10 1.373(6) . ?
C9 H9 0.93 . ?
C116 C115 1.379(6) . ?
C116 C111 1.386(6) . ?
C116 H116 0.93 . ?
C2 H2 0.93 . ?
C1S H1S1 0.96 . ?
C1S H1S2 0.96 . ?
C1S H1S3 0.96 . ?
C125 C124 1.349(7) . ?
C125 H125 0.93 . ?
C112 C113 1.397(6) . ?
C112 C111 1.407(6) . ?
C112 H112 0.93 . ?
C132 H13C 0.97 . ?
C132 H13D 0.97 . ?
C115 C114 1.376(7) . ?
C115 H115 0.93 . ?
C212 H212 0.93 . ?
O2S C2S 1.350(8) . ?
O2S H2S 0.82 . ?
C123 C124 1.382(7) . ?
C123 H123 0.93 . ?
C215 H215 0.93 . ?
C226 H226 0.93 . ?
C113 C114 1.366(7) . ?
C113 H113 0.93 . ?
C6 C5 1.461(6) . ?
C124 H124 0.93 . ?
C10 H10 0.93 . ?
C114 H114 0.93 . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
F2 F2A 1.219(16) . ?
F2 F5A 1.457(17) . ?
F3 F2A 1.122(13) . ?
F3 F3A 1.301(13) . ?
F4 F3A 1.098(11) . ?
F4 F4A 1.546(14) . ?
F5 F5A 0.994(14) . ?
F5 F4A 1.325(15) . ?

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 78.22(12) . . ?
N1 Ru1 O1S 82.11(11) . . ?
N2 Ru1 O1S 81.31(11) . . ?
N1 Ru1 P1 105.60(9) . . ?
N2 Ru1 P1 90.68(9) . . ?
O1S Ru1 P1 167.62(8) . . ?
N1 Ru1 P2 100.07(9) . . ?
N2 Ru1 P2 175.09(9) . . ?
O1S Ru1 P2 93.91(8) . . ?
P1 Ru1 P2 94.23(4) . . ?
N1 Ru1 Cl1 163.42(9) . . ?
N2 Ru1 Cl1 91.95(9) . . ?
O1S Ru1 Cl1 83.24(8) . . ?
P1 Ru1 Cl1 87.64(4) . . ?
P2 Ru1 Cl1 88.61(4) . . ?
C211 P2 C221 101.84(19) . . ?
C211 P2 C231 101.07(19) . . ?
C221 P2 C231 98.3(2) . . ?
C211 P2 Ru1 108.54(13) . . ?
C221 P2 Ru1 126.37(13) . . ?
C231 P2 Ru1 117.17(15) . . ?
C111 P1 C131 100.94(19) . . ?
C111 P1 C121 100.26(19) . . ?
C131 P1 C121 101.97(19) . . ?
C111 P1 Ru1 112.89(13) . . ?
C131 P1 Ru1 115.30(14) . . ?
C121 P1 Ru1 122.41(14) . . ?
F2A P3 F5 134.1(8) . . ?
F2A P3 F3A 89.9(7) . . ?
F5 P3 F3A 135.4(7) . . ?
F2A P3 F4 121.6(6) . . ?
F5 P3 F4 97.1(6) . . ?
F3A P3 F4 41.7(4) . . ?
F2A P3 F6 80.5(5) . . ?
F5 P3 F6 85.4(5) . . ?
F3A P3 F6 97.6(4) . . ?
F4 P3 F6 77.6(4) . . ?
F2A P3 F2 47.3(6) . . ?
F5 P3 F2 91.5(7) . . ?
F3A P3 F2 132.1(7) . . ?
F4 P3 F2 168.4(6) . . ?
F6 P3 F2 95.3(5) . . ?
F2A P3 F1 97.4(5) . . ?
F5 P3 F1 95.5(5) . . ?
F3A P3 F1 83.3(4) . . ?
F4 P3 F1 104.3(5) . . ?
F6 P3 F1 177.7(3) . . ?
F2 P3 F1 82.5(5) . . ?
F2A P3 F5A 100.1(8) . . ?
F5 P3 F5A 36.8(5) . . ?
F3A P3 F5A 167.1(7) . . ?
F4 P3 F5A 133.9(6) . . ?
F6 P3 F5A 92.1(5) . . ?
F2 P3 F5A 54.8(6) . . ?
F1 P3 F5A 87.4(5) . . ?
F2A P3 F3 41.8(5) . . ?
F5 P3 F3 174.4(7) . . ?
F3A P3 F3 48.2(5) . . ?
F4 P3 F3 84.7(6) . . ?
F6 P3 F3 89.9(4) . . ?
F2 P3 F3 86.1(6) . . ?
F1 P3 F3 89.1(4) . . ?
F5A P3 F3 140.8(7) . . ?
F2A P3 F4A 175.4(7) . . ?
F5 P3 F4A 49.3(6) . . ?
F3A P3 F4A 87.3(6) . . ?
F4 P3 F4A 57.9(5) . . ?
F6 P3 F4A 103.5(4) . . ?
F2 P3 F4A 133.5(6) . . ?
F1 P3 F4A 78.6(4) . . ?
F5A P3 F4A 82.1(6) . . ?
F3 P3 F4A 135.2(6) . . ?
C1S O1S Ru1 134.5(3) . . ?
C1S O1S H1S 102.8 . . ?
Ru1 O1S H1S 120.8 . . ?
C232 C231 P2 115.7(3) . . ?
C232 C231 H23A 108.4 . . ?
P2 C231 H23A 108.4 . . ?
C232 C231 H23B 108.4 . . ?
P2 C231 H23B 108.4 . . ?
H23A C231 H23B 107.4 . . ?
C1 N1 C5 117.5(3) . . ?
C1 N1 Ru1 126.2(3) . . ?
C5 N1 Ru1 114.8(3) . . ?
C223 C222 C221 120.6(4) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C123 C122 C121 120.8(5) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C231 C232 C132 115.7(3) . . ?
C231 C232 H23C 108.3 . . ?
C132 C232 H23C 108.3 . . ?
C231 C232 H23D 108.3 . . ?
C132 C232 H23D 108.3 . . ?
H23C C232 H23D 107.4 . . ?
C2 C3 C4 119.4(4) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C224 C223 C222 120.2(4) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C216 C211 C212 118.6(4) . . ?
C216 C211 P2 118.7(3) . . ?
C212 C211 P2 122.6(3) . . ?
C225 C224 C223 119.7(4) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C10 N2 C6 118.6(3) . . ?
C10 N2 Ru1 126.7(3) . . ?
C6 N2 Ru1 114.7(3) . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.4(4) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C211 C216 C215 120.3(4) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C226 C221 C222 117.8(4) . . ?
C226 C221 P2 119.0(3) . . ?
C222 C221 P2 122.8(3) . . ?
C121 C126 C125 120.1(4) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C214 C213 C212 119.8(5) . . ?
C214 C213 H213 120.1 . . ?
C212 C213 H213 120.1 . . ?
N1 C1 C2 123.9(4) . . ?
N1 C1 H1 118 . . ?
C2 C1 H1 118 . . ?
C132 C131 P1 112.8(3) . . ?
C132 C131 H13A 109 . . ?
P1 C131 H13A 109 . . ?
C132 C131 H13B 109 . . ?
P1 C131 H13B 109 . . ?
H13A C131 H13B 107.8 . . ?
C126 C121 C122 117.8(4) . . ?
C126 C121 P1 121.1(3) . . ?
C122 C121 P1 121.1(3) . . ?
C224 C225 C226 120.3(5) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C215 C214 C213 120.8(5) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C10 C9 C8 118.6(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C115 C116 C111 121.5(4) . . ?
C115 C116 H116 119.2 . . ?
C111 C116 H116 119.2 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C124 C125 C126 121.9(5) . . ?
C124 C125 H125 119.1 . . ?
C126 C125 H125 119.1 . . ?
C113 C112 C111 120.2(4) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C232 C132 C131 115.6(4) . . ?
C232 C132 H13C 108.4 . . ?
C131 C132 H13C 108.4 . . ?
C232 C132 H13D 108.4 . . ?
C131 C132 H13D 108.4 . . ?
H13C C132 H13D 107.5 . . ?
C114 C115 C116 120.4(5) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C213 C212 C211 120.2(4) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C2S O2S H2S 109.5 . . ?
C122 C123 C124 120.6(5) . . ?
C122 C123 H123 119.7 . . ?
C124 C123 H123 119.7 . . ?
C214 C215 C216 120.4(5) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C116 C111 C112 117.6(4) . . ?
C116 C111 P1 121.6(3) . . ?
C112 C111 P1 120.8(3) . . ?
C225 C226 C221 121.5(4) . . ?
C225 C226 H226 119.2 . . ?
C221 C226 H226 119.2 . . ?
C114 C113 C112 120.5(5) . . ?
C114 C113 H113 119.7 . . ?
C112 C113 H113 119.7 . . ?
N2 C6 C7 120.5(4) . . ?
N2 C6 C5 115.2(3) . . ?
C7 C6 C5 124.3(4) . . ?
C125 C124 C123 118.7(5) . . ?
C125 C124 H124 120.7 . . ?
C123 C124 H124 120.7 . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 C6 116.4(3) . . ?
C4 C5 C6 122.6(4) . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
C113 C114 C115 119.8(5) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
F2A F2 F5A 124.2(11) . . ?
F2A F2 P3 62.9(7) . . ?
F5A F2 P3 64.5(6) . . ?
F2A F3 F3A 123.0(12) . . ?
F2A F3 P3 61.3(8) . . ?
F3A F3 P3 61.8(6) . . ?
F3A F4 F4A 111.2(10) . . ?
F3A F4 P3 68.6(7) . . ?
F4A F4 P3 64.1(5) . . ?
F5A F5 F4A 133.5(19) . . ?
F5A F5 P3 76.0(14) . . ?
F4A F5 P3 69.8(7) . . ?
F5 F5A F2 127.6(17) . . ?
F5 F5A P3 67.2(12) . . ?
F2 F5A P3 60.7(7) . . ?
F3 F2A F2 137.4(13) . . ?
F3 F2A P3 76.9(8) . . ?
F2 F2A P3 69.7(8) . . ?
F4 F3A F3 126.9(12) . . ?
F4 F3A P3 69.7(7) . . ?
F3 F3A P3 70.0(6) . . ?
F5 F4A F4 106.7(9) . . ?
F5 F4A P3 61.0(6) . . ?
F4 F4A P3 58.0(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

P2 C231 C232 C132 46.8(5) . . . . ?
C221 C222 C223 C224 -1.1(7) . . . . ?
C221 P2 C211 C216 150.7(3) . . . . ?
C231 P2 C211 C216 49.7(4) . . . . ?
Ru1 P2 C211 C216 -74.1(3) . . . . ?
C221 P2 C211 C212 -34.1(4) . . . . ?
C231 P2 C211 C212 -135.1(4) . . . . ?
Ru1 P2 C211 C212 101.1(4) . . . . ?
C222 C223 C224 C225 0.5(7) . . . . ?
N1 Ru1 N2 C10 -179.7(3) . . . . ?
O1S Ru1 N2 C10 96.6(3) . . . . ?
P1 Ru1 N2 C10 -73.9(3) . . . . ?
P2 Ru1 N2 C10 110.2(10) . . . . ?
Cl1 Ru1 N2 C10 13.8(3) . . . . ?
N1 Ru1 N2 C6 -1.7(3) . . . . ?
O1S Ru1 N2 C6 -85.4(3) . . . . ?
P1 Ru1 N2 C6 104.1(3) . . . . ?
P2 Ru1 N2 C6 -71.8(11) . . . . ?
Cl1 Ru1 N2 C6 -168.2(3) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C212 C211 C216 C215 -0.7(7) . . . . ?
P2 C211 C216 C215 174.7(4) . . . . ?
C223 C222 C221 C226 1.2(6) . . . . ?
C223 C222 C221 P2 174.2(3) . . . . ?
C211 P2 C221 C226 -46.2(4) . . . . ?
C231 P2 C221 C226 57.0(4) . . . . ?
Ru1 P2 C221 C226 -170.1(3) . . . . ?
C211 P2 C221 C222 140.9(4) . . . . ?
C231 P2 C221 C222 -115.8(4) . . . . ?
Ru1 P2 C221 C222 17.0(4) . . . . ?
C5 N1 C1 C2 0.1(6) . . . . ?
Ru1 N1 C1 C2 165.2(3) . . . . ?
C111 P1 C131 C132 -161.6(3) . . . . ?
C121 P1 C131 C132 -58.5(3) . . . . ?
Ru1 P1 C131 C132 76.5(3) . . . . ?
C125 C126 C121 C122 -0.6(7) . . . . ?
C125 C126 C121 P1 177.2(4) . . . . ?
C123 C122 C121 C126 -0.9(7) . . . . ?
C123 C122 C121 P1 -178.7(4) . . . . ?
C111 P1 C121 C126 -101.0(4) . . . . ?
C131 P1 C121 C126 155.4(4) . . . . ?
Ru1 P1 C121 C126 24.7(4) . . . . ?
C111 P1 C121 C122 76.7(4) . . . . ?
C131 P1 C121 C122 -26.9(4) . . . . ?
Ru1 P1 C121 C122 -157.6(3) . . . . ?
C223 C224 C225 C226 0.0(7) . . . . ?
C2 C3 C4 C5 0.9(7) . . . . ?
C212 C213 C214 C215 -0.4(8) . . . . ?
C7 C8 C9 C10 1.8(7) . . . . ?
C4 C3 C2 C1 0.2(7) . . . . ?
N1 C1 C2 C3 -0.7(7) . . . . ?
C121 C126 C125 C124 2.5(8) . . . . ?
C231 C232 C132 C131 48.4(5) . . . . ?
P1 C131 C132 C232 -111.5(4) . . . . ?
C111 C116 C115 C114 -0.3(8) . . . . ?
C214 C213 C212 C211 0.6(8) . . . . ?
C216 C211 C212 C213 -0.1(7) . . . . ?
P2 C211 C212 C213 -175.3(4) . . . . ?
C121 C122 C123 C124 0.7(8) . . . . ?
C213 C214 C215 C216 -0.4(8) . . . . ?
C211 C216 C215 C214 1.0(8) . . . . ?
C115 C116 C111 C112 0.0(7) . . . . ?
C115 C116 C111 P1 -178.4(4) . . . . ?
C113 C112 C111 C116 0.4(6) . . . . ?
C113 C112 C111 P1 178.8(3) . . . . ?
C131 P1 C111 C116 -37.2(4) . . . . ?
C121 P1 C111 C116 -141.7(4) . . . . ?
Ru1 P1 C111 C116 86.4(4) . . . . ?
C131 P1 C111 C112 144.4(4) . . . . ?
C121 P1 C111 C112 40.0(4) . . . . ?
Ru1 P1 C111 C112 -91.9(3) . . . . ?
C224 C225 C226 C221 0.2(7) . . . . ?
C222 C221 C226 C225 -0.8(7) . . . . ?
P2 C221 C226 C225 -174.0(4) . . . . ?
C111 C112 C113 C114 -0.5(7) . . . . ?
C10 N2 C6 C7 2.7(6) . . . . ?
Ru1 N2 C6 C7 -175.5(3) . . . . ?
C10 N2 C6 C5 -175.2(3) . . . . ?
Ru1 N2 C6 C5 6.6(4) . . . . ?
C8 C7 C6 N2 -0.7(6) . . . . ?
C8 C7 C6 C5 177.1(4) . . . . ?
C126 C125 C124 C123 -2.7(8) . . . . ?
C122 C123 C124 C125 1.1(8) . . . . ?
C1 N1 C5 C4 1.0(6) . . . . ?
Ru1 N1 C5 C4 -165.8(3) . . . . ?
C1 N1 C5 C6 175.3(3) . . . . ?
Ru1 N1 C5 C6 8.6(4) . . . . ?
C3 C4 C5 N1 -1.5(6) . . . . ?
C3 C4 C5 C6 -175.5(4) . . . . ?
N2 C6 C5 N1 -10.1(5) . . . . ?
C7 C6 C5 N1 172.0(4) . . . . ?
N2 C6 C5 C4 164.1(4) . . . . ?
C7 C6 C5 C4 -13.7(6) . . . . ?
C6 N2 C10 C9 -2.6(6) . . . . ?
Ru1 N2 C10 C9 175.4(3) . . . . ?
C8 C9 C10 N2 0.3(7) . . . . ?
C112 C113 C114 C115 0.2(8) . . . . ?
C116 C115 C114 C113 0.2(9) . . . . ?

loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1457016'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        cis-[RuCl2(dppe)(bipy)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H32 Cl2 N2 P2 Ru'
_chemical_formula_weight         726.54

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.1088(3)
_cell_length_b                   28.6127(9)
_cell_length_c                   11.8642(2)
_cell_angle_alpha                90
_cell_angle_beta                 110.620(2)
_cell_angle_gamma                90
_cell_volume                     3211.76(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    21437
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      26.022

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.05
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  0.966

#=========================================================================
#  EXPERIMENTAL DATA

_exptl_special_details           
;
 No  #Insert any special details here.
;

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_diffrn_reflns_number            29448
_diffrn_reflns_av_unetI/netI     0.0562
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_max         26.030
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6307
_reflns_number_gt                4508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0534P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6307
_refine_ls_number_parameters     388
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0410
_refine_ls_wR_factor_ref         0.1011
_refine_ls_wR_factor_gt          0.0905
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.20119(3) 0.10715(2) 0.36538(2) 0.03465(10) Uani 1 1 d . . . . .
Cl1 Cl 0.44343(9) 0.12873(3) 0.39550(7) 0.0496(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27582(9) 0.08835(3) 0.58309(7) 0.0463(2) Uani 1 1 d . . . . .
P1 P 0.15579(11) 0.18413(3) 0.39048(8) 0.0469(2) Uani 1 1 d . . . . .
P2 P 0.13882(10) 0.12569(3) 0.16952(7) 0.0420(2) Uani 1 1 d . . . . .
N1 N 0.0043(3) 0.07931(9) 0.3421(2) 0.0385(6) Uani 1 1 d . . . . .
N2 N 0.2361(3) 0.03424(9) 0.3536(2) 0.0383(6) Uani 1 1 d . . . . .
C1 C -0.1168(4) 0.10277(12) 0.3215(3) 0.0466(9) Uani 1 1 d . . . . .
H1 H -0.1158 0.1351 0.3130 0.056 Uiso 1 1 calc R U . . .
C2 C -0.2422(4) 0.08160(15) 0.3122(3) 0.0582(10) Uani 1 1 d . . . . .
H2 H -0.3232 0.0994 0.2995 0.070 Uiso 1 1 calc R U . . .
C3 C -0.2467(4) 0.03420(15) 0.3217(4) 0.0641(11) Uani 1 1 d . . . . .
H3 H -0.3300 0.0193 0.3176 0.077 Uiso 1 1 calc R U . . .
C4 C -0.1271(4) 0.00911(14) 0.3374(3) 0.0580(10) Uani 1 1 d . . . . .
H4 H -0.1291 -0.0233 0.3419 0.070 Uiso 1 1 calc R U . . .
C5 C -0.0013(4) 0.03176(12) 0.3468(3) 0.0436(8) Uani 1 1 d . . . . .
C6 C 0.1280(4) 0.00711(12) 0.3576(3) 0.0425(8) Uani 1 1 d . . . . .
C7 C 0.1445(4) -0.04086(13) 0.3704(3) 0.0600(10) Uani 1 1 d . . . . .
H7 H 0.0698 -0.0594 0.3725 0.072 Uiso 1 1 calc R U . . .
C8 C 0.2712(5) -0.06108(14) 0.3800(3) 0.0658(11) Uani 1 1 d . . . . .
H8 H 0.2829 -0.0933 0.3889 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3789(5) -0.03369(14) 0.3764(3) 0.0592(10) Uani 1 1 d . . . . .
H9 H 0.4652 -0.0468 0.3823 0.071 Uiso 1 1 calc R U . . .
C10 C 0.3586(4) 0.01412(13) 0.3638(3) 0.0478(9) Uani 1 1 d . . . . .
H10 H 0.4332 0.0329 0.3624 0.057 Uiso 1 1 calc R U . . .
C111 C 0.0219(4) 0.19718(13) 0.4595(3) 0.0553(10) Uani 1 1 d . . . . .
C112 C 0.0251(4) 0.17233(15) 0.5598(4) 0.0667(11) Uani 1 1 d . . . . .
H112 H 0.1003 0.1521 0.5959 0.080 Uiso 1 1 calc R U . . .
C113 C -0.0811(5) 0.17655(18) 0.6090(4) 0.0837(14) Uani 1 1 d . . . . .
H113 H -0.0760 0.1594 0.6770 0.100 Uiso 1 1 calc R U . . .
C114 C -0.1907(6) 0.2054(2) 0.5580(6) 0.1053(19) Uani 1 1 d . . . . .
H114 H -0.2630 0.2076 0.5891 0.126 Uiso 1 1 calc R U . . .
C115 C -0.1956(5) 0.2315(2) 0.4604(5) 0.0889(16) Uani 1 1 d . . . . .
H115 H -0.2708 0.2519 0.4267 0.107 Uiso 1 1 calc R U . . .
C116 C -0.0910(5) 0.22825(16) 0.4103(4) 0.0821(14) Uani 1 1 d . . . . .
H116 H -0.0957 0.2466 0.3444 0.099 Uiso 1 1 calc R U . . .
C121 C 0.3011(4) 0.22209(12) 0.4797(3) 0.0533(9) Uani 1 1 d . . . . .
C122 C 0.3783(5) 0.20909(16) 0.5952(4) 0.0803(14) Uani 1 1 d . . . . .
H122 H 0.3601 0.1804 0.6237 0.096 Uiso 1 1 calc R U . . .
C123 C 0.4823(5) 0.23748(19) 0.6704(4) 0.0921(16) Uani 1 1 d . . . . .
H123 H 0.5321 0.2281 0.7491 0.111 Uiso 1 1 calc R U . . .
C124 C 0.5120(5) 0.2791(2) 0.6297(6) 0.0970(17) Uani 1 1 d . . . . .
H124 H 0.5809 0.2986 0.6806 0.116 Uiso 1 1 calc R U . . .
C125 C 0.4406(6) 0.29210(18) 0.5140(6) 0.1007(17) Uani 1 1 d . . . . .
H125 H 0.4634 0.3200 0.4849 0.121 Uiso 1 1 calc R U . . .
C126 C 0.3337(5) 0.26402(16) 0.4387(4) 0.0823(13) Uani 1 1 d . . . . .
H126 H 0.2840 0.2736 0.3602 0.099 Uiso 1 1 calc R U . . .
C131 C 0.0812(5) 0.21120(13) 0.2408(3) 0.0667(12) Uani 1 1 d . . . . .
H13A H -0.0206 0.2070 0.2094 0.080 Uiso 1 1 calc R U . . .
H13B H 0.1008 0.2445 0.2470 0.080 Uiso 1 1 calc R U . . .
C211 C -0.0398(4) 0.10784(15) 0.0739(3) 0.0551(10) Uani 1 1 d . . . . .
C212 C -0.1463(5) 0.1374(2) 0.0109(4) 0.0869(15) Uani 1 1 d . . . . .
H212 H -0.1341 0.1696 0.0185 0.104 Uiso 1 1 calc R U . . .
C213 C -0.2747(6) 0.1183(3) -0.0657(5) 0.124(3) Uani 1 1 d . . . . .
H213 H -0.3487 0.1380 -0.1078 0.148 Uiso 1 1 calc R U . . .
C214 C -0.2917(7) 0.0717(4) -0.0789(6) 0.142(4) Uani 1 1 d . . . . .
H214 H -0.3762 0.0596 -0.1316 0.170 Uiso 1 1 calc R U . . .
C215 C -0.1881(7) 0.0425(3) -0.0168(5) 0.110(2) Uani 1 1 d . . . . .
H215 H -0.2014 0.0103 -0.0258 0.132 Uiso 1 1 calc R U . . .
C216 C -0.0632(5) 0.05995(18) 0.0596(3) 0.0732(13) Uani 1 1 d . . . . .
H216 H 0.0078 0.0394 0.1030 0.088 Uiso 1 1 calc R U . . .
C221 C 0.2316(4) 0.10569(13) 0.0699(3) 0.0485(9) Uani 1 1 d . . . . .
C222 C 0.1673(5) 0.11327(17) -0.0535(3) 0.0770(14) Uani 1 1 d . . . . .
H222 H 0.0808 0.1286 -0.0831 0.092 Uiso 1 1 calc R U . . .
C223 C 0.2310(5) 0.0983(2) -0.1317(4) 0.0912(18) Uani 1 1 d . . . . .
H223 H 0.1889 0.1042 -0.2137 0.109 Uiso 1 1 calc R U . . .
C224 C 0.3553(5) 0.0749(2) -0.0895(4) 0.0840(15) Uani 1 1 d . . . . .
H224 H 0.3970 0.0640 -0.1429 0.101 Uiso 1 1 calc R U . . .
C225 C 0.4203(4) 0.06714(17) 0.0320(4) 0.0723(12) Uani 1 1 d . . . . .
H225 H 0.5058 0.0512 0.0608 0.087 Uiso 1 1 calc R U . . .
C226 C 0.3577(4) 0.08324(14) 0.1110(3) 0.0578(10) Uani 1 1 d . . . . .
H226 H 0.4026 0.0786 0.1933 0.069 Uiso 1 1 calc R U . . .
C231 C 0.1440(5) 0.18942(13) 0.1579(3) 0.0631(11) Uani 1 1 d . . . . .
H23A H 0.2411 0.1997 0.1784 0.076 Uiso 1 1 calc R U . . .
H23B H 0.0917 0.1990 0.0758 0.076 Uiso 1 1 calc R U . . .


_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
Ru N1 2.070(3) . ?
Ru N2 2.129(3) . ?
Ru P2 2.2465(8) . ?
Ru P1 2.2907(9) . ?
Ru Cl1 2.4267(9) . ?
Ru Cl2 2.4815(8) . ?
P1 C121 1.834(4) . ?
P1 C131 1.838(3) . ?
P1 C111 1.850(4) . ?
P2 C231 1.831(4) . ?
P2 C211 1.834(4) . ?
P2 C221 1.840(3) . ?
N1 C1 1.341(4) . ?
N1 C5 1.364(4) . ?
N2 C10 1.332(4) . ?
N2 C6 1.355(4) . ?
C1 C2 1.374(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.362(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.451(5) . ?
C6 C7 1.385(5) . ?
C7 C8 1.372(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.354(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C111 C112 1.377(5) . ?
C111 C116 1.402(5) . ?
C112 C113 1.396(6) . ?
C112 H112 0.9300 . ?
C113 C114 1.342(7) . ?
C113 H113 0.9300 . ?
C114 C115 1.364(7) . ?
C114 H114 0.9300 . ?
C115 C116 1.386(6) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.368(5) . ?
C121 C126 1.378(5) . ?
C122 C123 1.379(5) . ?
C122 H122 0.9300 . ?
C123 C124 1.360(7) . ?
C123 H123 0.9300 . ?
C124 C125 1.358(7) . ?
C124 H124 0.9300 . ?
C125 C126 1.390(6) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C231 1.484(5) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C211 C212 1.366(6) . ?
C211 C216 1.391(6) . ?
C212 C213 1.407(7) . ?
C212 H212 0.9300 . ?
C213 C214 1.346(10) . ?
C213 H213 0.9300 . ?
C214 C215 1.339(9) . ?
C214 H214 0.9300 . ?
C215 C216 1.364(6) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C226 1.356(5) . ?
C221 C222 1.394(5) . ?
C222 C223 1.371(6) . ?
C222 H222 0.9300 . ?
C223 C224 1.354(6) . ?
C223 H223 0.9300 . ?
C224 C225 1.375(5) . ?
C224 H224 0.9300 . ?
C225 C226 1.381(5) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru N2 77.75(10) . . ?
N1 Ru P2 92.67(7) . . ?
N2 Ru P2 98.99(7) . . ?
N1 Ru P1 99.21(8) . . ?
N2 Ru P1 175.11(7) . . ?
P2 Ru P1 84.91(3) . . ?
N1 Ru Cl1 172.10(8) . . ?
N2 Ru Cl1 94.42(8) . . ?
P2 Ru Cl1 89.62(3) . . ?
P1 Ru Cl1 88.52(4) . . ?
N1 Ru Cl2 88.91(7) . . ?
N2 Ru Cl2 81.90(7) . . ?
P2 Ru Cl2 178.32(3) . . ?
P1 Ru Cl2 94.27(3) . . ?
Cl1 Ru Cl2 88.90(3) . . ?
C121 P1 C131 106.32(19) . . ?
C121 P1 C111 100.79(15) . . ?
C131 P1 C111 103.13(19) . . ?
C121 P1 Ru 119.22(12) . . ?
C131 P1 Ru 108.20(12) . . ?
C111 P1 Ru 117.58(13) . . ?
C231 P2 C211 106.19(19) . . ?
C231 P2 C221 103.09(18) . . ?
C211 P2 C221 97.42(16) . . ?
C231 P2 Ru 107.96(12) . . ?
C211 P2 Ru 115.51(12) . . ?
C221 P2 Ru 124.76(12) . . ?
C1 N1 C5 117.3(3) . . ?
C1 N1 Ru 127.2(2) . . ?
C5 N1 Ru 115.5(2) . . ?
C10 N2 C6 119.0(3) . . ?
C10 N2 Ru 126.0(2) . . ?
C6 N2 Ru 113.9(2) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 119.3(4) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 120.4(4) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 116.1(3) . . ?
C4 C5 C6 123.2(3) . . ?
N2 C6 C7 120.3(3) . . ?
N2 C6 C5 115.6(3) . . ?
C7 C6 C5 124.2(3) . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.1(4) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C112 C111 C116 117.1(4) . . ?
C112 C111 P1 118.7(3) . . ?
C116 C111 P1 124.0(4) . . ?
C111 C112 C113 121.9(4) . . ?
C111 C112 H112 119.0 . . ?
C113 C112 H112 119.0 . . ?
C114 C113 C112 119.9(5) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 119.8(5) . . ?
C113 C114 H114 120.1 . . ?
C115 C114 H114 120.1 . . ?
C114 C115 C116 121.5(5) . . ?
C114 C115 H115 119.3 . . ?
C116 C115 H115 119.3 . . ?
C115 C116 C111 119.7(5) . . ?
C115 C116 H116 120.1 . . ?
C111 C116 H116 120.1 . . ?
C122 C121 C126 117.9(4) . . ?
C122 C121 P1 118.4(3) . . ?
C126 C121 P1 123.7(3) . . ?
C121 C122 C123 121.6(5) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 H122 119.2 . . ?
C124 C123 C122 120.0(5) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C125 C124 C123 119.6(5) . . ?
C125 C124 H124 120.2 . . ?
C123 C124 H124 120.2 . . ?
C124 C125 C126 120.6(5) . . ?
C124 C125 H125 119.7 . . ?
C126 C125 H125 119.7 . . ?
C121 C126 C125 120.3(5) . . ?
C121 C126 H126 119.8 . . ?
C125 C126 H126 119.8 . . ?
C231 C131 P1 109.7(3) . . ?
C231 C131 H13A 109.7 . . ?
P1 C131 H13A 109.7 . . ?
C231 C131 H13B 109.7 . . ?
P1 C131 H13B 109.7 . . ?
H13A C131 H13B 108.2 . . ?
C212 C211 C216 118.4(4) . . ?
C212 C211 P2 125.5(4) . . ?
C216 C211 P2 116.0(3) . . ?
C211 C212 C213 118.9(6) . . ?
C211 C212 H212 120.6 . . ?
C213 C212 H212 120.6 . . ?
C214 C213 C212 120.7(7) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C215 C214 C213 120.8(6) . . ?
C215 C214 H214 119.6 . . ?
C213 C214 H214 119.6 . . ?
C214 C215 C216 119.9(7) . . ?
C214 C215 H215 120.1 . . ?
C216 C215 H215 120.1 . . ?
C215 C216 C211 121.4(5) . . ?
C215 C216 H216 119.3 . . ?
C211 C216 H216 119.3 . . ?
C226 C221 C222 118.9(3) . . ?
C226 C221 P2 122.9(3) . . ?
C222 C221 P2 118.2(3) . . ?
C223 C222 C221 120.4(4) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C224 C223 C222 120.0(4) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 120.4(4) . . ?
C223 C224 H224 119.8 . . ?
C225 C224 H224 119.8 . . ?
C224 C225 C226 119.6(4) . . ?
C224 C225 H225 120.2 . . ?
C226 C225 H225 120.2 . . ?
C221 C226 C225 120.7(4) . . ?
C221 C226 H226 119.6 . . ?
C225 C226 H226 119.6 . . ?
C131 C231 P2 109.7(3) . . ?
C131 C231 H23A 109.7 . . ?
P2 C231 H23A 109.7 . . ?
C131 C231 H23B 109.7 . . ?
P2 C231 H23B 109.7 . . ?
H23A C231 H23B 108.2 . . ?

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
C5 N1 C1 C2 3.9(5) . . . . ?
Ru N1 C1 C2 -177.1(2) . . . . ?
N1 C1 C2 C3 -1.4(5) . . . . ?
C1 C2 C3 C4 -1.5(6) . . . . ?
C2 C3 C4 C5 1.7(6) . . . . ?
C1 N1 C5 C4 -3.6(4) . . . . ?
Ru N1 C5 C4 177.3(2) . . . . ?
C1 N1 C5 C6 174.3(3) . . . . ?
Ru N1 C5 C6 -4.8(3) . . . . ?
C3 C4 C5 N1 0.9(5) . . . . ?
C3 C4 C5 C6 -176.8(3) . . . . ?
C10 N2 C6 C7 -0.9(4) . . . . ?
Ru N2 C6 C7 -169.6(2) . . . . ?
C10 N2 C6 C5 179.5(3) . . . . ?
Ru N2 C6 C5 10.8(3) . . . . ?
N1 C5 C6 N2 -4.2(4) . . . . ?
C4 C5 C6 N2 173.6(3) . . . . ?
N1 C5 C6 C7 176.2(3) . . . . ?
C4 C5 C6 C7 -5.9(5) . . . . ?
N2 C6 C7 C8 0.5(5) . . . . ?
C5 C6 C7 C8 -180.0(3) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 C10 0.4(6) . . . . ?
C6 N2 C10 C9 1.1(5) . . . . ?
Ru N2 C10 C9 168.3(2) . . . . ?
C8 C9 C10 N2 -0.9(5) . . . . ?
C121 P1 C111 C112 -86.4(3) . . . . ?
C131 P1 C111 C112 163.8(3) . . . . ?
Ru P1 C111 C112 44.9(3) . . . . ?
C121 P1 C111 C116 99.1(4) . . . . ?
C131 P1 C111 C116 -10.6(4) . . . . ?
Ru P1 C111 C116 -129.6(3) . . . . ?
C116 C111 C112 C113 1.9(6) . . . . ?
P1 C111 C112 C113 -172.9(3) . . . . ?
C111 C112 C113 C114 0.2(7) . . . . ?
C112 C113 C114 C115 -1.9(8) . . . . ?
C113 C114 C115 C116 1.4(8) . . . . ?
C114 C115 C116 C111 0.8(7) . . . . ?
C112 C111 C116 C115 -2.4(6) . . . . ?
P1 C111 C116 C115 172.1(3) . . . . ?
C131 P1 C121 C122 -178.1(3) . . . . ?
C111 P1 C121 C122 74.6(4) . . . . ?
Ru P1 C121 C122 -55.7(4) . . . . ?
C131 P1 C121 C126 4.5(4) . . . . ?
C111 P1 C121 C126 -102.7(4) . . . . ?
Ru P1 C121 C126 127.0(3) . . . . ?
C126 C121 C122 C123 2.2(7) . . . . ?
P1 C121 C122 C123 -175.3(4) . . . . ?
C121 C122 C123 C124 -1.2(8) . . . . ?
C122 C123 C124 C125 -1.3(8) . . . . ?
C123 C124 C125 C126 2.6(8) . . . . ?
C122 C121 C126 C125 -0.9(7) . . . . ?
P1 C121 C126 C125 176.5(4) . . . . ?
C124 C125 C126 C121 -1.5(8) . . . . ?
C121 P1 C131 C231 95.9(3) . . . . ?
C111 P1 C131 C231 -158.5(3) . . . . ?
Ru P1 C131 C231 -33.2(3) . . . . ?
C231 P2 C211 C212 -1.9(4) . . . . ?
C221 P2 C211 C212 -107.9(4) . . . . ?
Ru P2 C211 C212 117.7(3) . . . . ?
C231 P2 C211 C216 173.7(3) . . . . ?
C221 P2 C211 C216 67.7(3) . . . . ?
Ru P2 C211 C216 -66.7(3) . . . . ?
C216 C211 C212 C213 -0.1(6) . . . . ?
P2 C211 C212 C213 175.4(4) . . . . ?
C211 C212 C213 C214 -1.4(8) . . . . ?
C212 C213 C214 C215 1.9(10) . . . . ?
C213 C214 C215 C216 -0.8(10) . . . . ?
C214 C215 C216 C211 -0.7(7) . . . . ?
C212 C211 C216 C215 1.1(6) . . . . ?
P2 C211 C216 C215 -174.8(3) . . . . ?
C231 P2 C221 C226 113.6(3) . . . . ?
C211 P2 C221 C226 -137.8(3) . . . . ?
Ru P2 C221 C226 -9.5(4) . . . . ?
C231 P2 C221 C222 -67.7(3) . . . . ?
C211 P2 C221 C222 40.9(3) . . . . ?
Ru P2 C221 C222 169.2(3) . . . . ?
C226 C221 C222 C223 -0.1(7) . . . . ?
P2 C221 C222 C223 -178.8(4) . . . . ?
C221 C222 C223 C224 1.7(8) . . . . ?
C222 C223 C224 C225 -1.7(8) . . . . ?
C223 C224 C225 C226 0.2(7) . . . . ?
C222 C221 C226 C225 -1.5(6) . . . . ?
P2 C221 C226 C225 177.2(3) . . . . ?
C224 C225 C226 C221 1.4(7) . . . . ?
P1 C131 C231 P2 47.9(3) . . . . ?
C211 P2 C231 C131 82.0(3) . . . . ?
C221 P2 C231 C131 -176.1(3) . . . . ?
Ru P2 C231 C131 -42.4(3) . . . . ?

_refine_diff_density_max         0.444
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1457017'
_audit_update_record             
;
2016-03-01 deposited with the CCDC.
2016-05-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        cis-[RuCl2(dppp)(bipy)]
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H68 Cl4 N4 P4 Ru2'
_chemical_formula_weight         1481.14

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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8260(10)
_cell_length_b                   30.221(2)
_cell_length_c                   21.141(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.401(4)
_cell_angle_gamma                90
_cell_volume                     6896.4(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9659
_cell_measurement_theta_min      2.910
_cell_measurement_theta_max      25.350

_exptl_crystal_description       Prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_absorpt_coefficient_mu    0.731
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
#=========================================================================
#  EXPERIMENTAL DATA

_exptl_special_details           
;
 No  #Insert any special details here.
;

_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ scans and ω scans winth κ offsets'
_diffrn_detector_area_resol_mean 9
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'


_diffrn_standards_decay_%        0



_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
   P. Coppens, L. Leiserowitz, D Rabinovich, Acta Cryst.
   (1965), 18, 1035-1038
;

_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.985


_diffrn_reflns_number            19731
_diffrn_reflns_av_unetI/netI     0.2443
_diffrn_reflns_av_R_equivalents  0.1309
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.976
_diffrn_reflns_theta_max         25.352
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             11986
_reflns_number_gt                4352
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0623P)²+3.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00101(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         11986
_refine_ls_number_parameters     794
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2611
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.1940
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.44389(7) 0.19449(3) 0.16349(4) 0.0670(3) Uani 1 1 d . . . . .
Cl11 Cl 0.2581(2) 0.18167(9) 0.21811(13) 0.0831(9) Uani 1 1 d . . . . .
Cl12 Cl 0.3238(2) 0.22371(9) 0.06812(13) 0.0868(9) Uani 1 1 d . . . . .
P1 P 0.4159(2) 0.12204(9) 0.13005(13) 0.0682(8) Uani 1 1 d . . . . .
P2 P 0.5461(2) 0.17386(10) 0.25714(13) 0.0702(9) Uani 1 1 d . . . . .
N11 N 0.5977(7) 0.2171(3) 0.1181(4) 0.067(2) Uani 1 1 d . . . . .
N12 N 0.4525(9) 0.2622(3) 0.1889(5) 0.077(3) Uani 1 1 d . . . . .
C101 C 0.6720(11) 0.1940(4) 0.0844(5) 0.075(3) Uani 1 1 d . . . . .
H101 H 0.6598 0.1635 0.0824 0.090 Uiso 1 1 calc R U . . .
C102 C 0.7655(12) 0.2111(5) 0.0522(5) 0.091(4) Uani 1 1 d . . . . .
H102 H 0.8147 0.1927 0.0294 0.109 Uiso 1 1 calc R U . . .
C103 C 0.7849(12) 0.2543(6) 0.0540(6) 0.114(5) Uani 1 1 d . . . . .
H103 H 0.8486 0.2665 0.0325 0.136 Uiso 1 1 calc R U . . .
C104 C 0.7111(13) 0.2812(4) 0.0875(7) 0.104(4) Uani 1 1 d . . . . .
H104 H 0.7231 0.3117 0.0884 0.125 Uiso 1 1 calc R U . . .
C105 C 0.6184(11) 0.2620(4) 0.1200(5) 0.075(3) Uani 1 1 d . . . . .
C106 C 0.5365(11) 0.2862(4) 0.1607(6) 0.081(3) Uani 1 1 d . . . . .
C107 C 0.5474(12) 0.3318(4) 0.1728(7) 0.116(5) Uani 1 1 d . . . . .
H107 H 0.6066 0.3483 0.1537 0.140 Uiso 1 1 calc R U . . .
C108 C 0.4723(15) 0.3514(5) 0.2118(9) 0.147(7) Uani 1 1 d . . . . .
H108 H 0.4821 0.3814 0.2205 0.177 Uiso 1 1 calc R U . . .
C109 C 0.3806(13) 0.3281(5) 0.2396(7) 0.129(6) Uani 1 1 d . . . . .
H109 H 0.3258 0.3419 0.2651 0.155 Uiso 1 1 calc R U . . .
C110 C 0.3751(9) 0.2825(5) 0.2270(6) 0.093(4) Uani 1 1 d . . . . .
H110 H 0.3160 0.2655 0.2456 0.112 Uiso 1 1 calc R U . . .
C111 C 0.2692(10) 0.1049(4) 0.0859(4) 0.066(3) Uani 1 1 d . . . . .
C112 C 0.1658(11) 0.1312(4) 0.0828(5) 0.084(3) Uani 1 1 d . . . . .
H112 H 0.1671 0.1592 0.1011 0.100 Uiso 1 1 calc R U . . .
C113 C 0.0560(11) 0.1137(5) 0.0503(6) 0.098(4) Uani 1 1 d . . . . .
H113 H -0.0148 0.1313 0.0470 0.117 Uiso 1 1 calc R U . . .
C114 C 0.0503(13) 0.0729(5) 0.0242(6) 0.104(4) Uani 1 1 d . . . . .
H114 H -0.0230 0.0623 0.0038 0.124 Uiso 1 1 calc R U . . .
C115 C 0.1548(15) 0.0475(4) 0.0286(6) 0.096(4) Uani 1 1 d . . . . .
H115 H 0.1535 0.0195 0.0102 0.115 Uiso 1 1 calc R U . . .
C116 C 0.2616(11) 0.0629(4) 0.0599(6) 0.085(3) Uani 1 1 d . . . . .
H116 H 0.3309 0.0446 0.0639 0.102 Uiso 1 1 calc R U . . .
C121 C 0.5242(10) 0.0993(3) 0.0748(6) 0.068(3) Uani 1 1 d . . . . .
C122 C 0.5126(11) 0.1147(4) 0.0124(7) 0.085(3) Uani 1 1 d . . . . .
H122 H 0.4481 0.1338 -0.0003 0.102 Uiso 1 1 calc R U . . .
C123 C 0.5942(14) 0.1022(4) -0.0302(6) 0.096(4) Uani 1 1 d . . . . .
H123 H 0.5858 0.1130 -0.0715 0.115 Uiso 1 1 calc R U . . .
C124 C 0.6896(13) 0.0734(5) -0.0117(8) 0.107(4) Uani 1 1 d . . . . .
H124 H 0.7443 0.0642 -0.0409 0.128 Uiso 1 1 calc R U . . .
C125 C 0.7029(13) 0.0591(5) 0.0476(8) 0.116(5) Uani 1 1 d . . . . .
H125 H 0.7691 0.0405 0.0598 0.139 Uiso 1 1 calc R U . . .
C126 C 0.6218(11) 0.0707(4) 0.0916(6) 0.087(4) Uani 1 1 d . . . . .
H126 H 0.6322 0.0595 0.1326 0.105 Uiso 1 1 calc R U . . .
C131 C 0.4134(9) 0.0798(3) 0.1916(5) 0.080(3) Uani 1 1 d . . . . .
H13A H 0.3320 0.0804 0.2079 0.096 Uiso 1 1 calc R U . . .
H13B H 0.4219 0.0512 0.1714 0.096 Uiso 1 1 calc R U . . .
C132 C 0.5115(10) 0.0821(4) 0.2494(5) 0.084(3) Uani 1 1 d . . . . .
H13C H 0.5053 0.0557 0.2750 0.101 Uiso 1 1 calc R U . . .
H13D H 0.5937 0.0828 0.2341 0.101 Uiso 1 1 calc R U . . .
C201 C 0.1364(10) 0.4299(4) 0.1031(6) 0.073(3) Uani 1 1 d . . . . .
H201 H 0.1153 0.4596 0.1059 0.087 Uiso 1 1 calc R U . . .
C202 C 0.2240(11) 0.4186(4) 0.0634(5) 0.080(3) Uani 1 1 d . . . . .
H202 H 0.2601 0.4401 0.0393 0.096 Uiso 1 1 calc R U . . .
C203 C 0.2584(11) 0.3758(5) 0.0590(6) 0.099(4) Uani 1 1 d . . . . .
H203 H 0.3185 0.3677 0.0321 0.118 Uiso 1 1 calc R U . . .
C204 C 0.2037(13) 0.3444(4) 0.0946(7) 0.103(4) Uani 1 1 d . . . . .
H204 H 0.2273 0.3148 0.0941 0.124 Uiso 1 1 calc R U . . .
C205 C 0.1102(11) 0.3593(5) 0.1318(5) 0.075(3) Uani 1 1 d . . . . .
C206 C 0.0421(12) 0.3270(4) 0.1688(6) 0.078(3) Uani 1 1 d . . . . .
C207 C 0.0654(11) 0.2816(5) 0.1688(6) 0.098(4) Uani 1 1 d . . . . .
H207 H 0.1272 0.2700 0.1454 0.118 Uiso 1 1 calc R U . . .
C208 C -0.0046(12) 0.2544(5) 0.2038(7) 0.114(5) Uani 1 1 d . . . . .
H208 H 0.0115 0.2241 0.2056 0.136 Uiso 1 1 calc R U . . .
C209 C -0.0969(12) 0.2717(4) 0.2355(6) 0.105(4) Uani 1 1 d . . . . .
H209 H -0.1453 0.2534 0.2589 0.126 Uiso 1 1 calc R U . . .
C210 C -0.1192(10) 0.3169(5) 0.2329(5) 0.091(4) Uani 1 1 d . . . . .
H210 H -0.1839 0.3285 0.2542 0.109 Uiso 1 1 calc R U . . .
C211 C 0.5278(10) 0.2133(4) 0.3210(5) 0.074(3) Uani 1 1 d . . . . .
C212 C 0.4443(12) 0.2060(4) 0.3683(7) 0.105(4) Uani 1 1 d . . . . .
H212 H 0.3971 0.1803 0.3678 0.126 Uiso 1 1 calc R U . . .
C213 C 0.4331(15) 0.2375(7) 0.4153(7) 0.139(6) Uani 1 1 d . . . . .
H213 H 0.3794 0.2325 0.4468 0.167 Uiso 1 1 calc R U . . .
C214 C 0.4987(19) 0.2750(7) 0.4158(10) 0.172(9) Uani 1 1 d . . . . .
H214 H 0.4879 0.2961 0.4469 0.206 Uiso 1 1 calc R U . . .
C215 C 0.5821(15) 0.2829(6) 0.3710(10) 0.155(8) Uani 1 1 d . . . . .
H215 H 0.6311 0.3082 0.3730 0.186 Uiso 1 1 calc R U . . .
C216 C 0.5909(12) 0.2524(5) 0.3233(6) 0.112(4) Uani 1 1 d . . . . .
H216 H 0.6423 0.2586 0.2912 0.134 Uiso 1 1 calc R U . . .
C221 C 0.7126(10) 0.1645(4) 0.2651(7) 0.079(3) Uani 1 1 d . . . . .
C222 C 0.7839(13) 0.1728(4) 0.3226(6) 0.097(4) Uani 1 1 d . . . . .
H222 H 0.7481 0.1850 0.3573 0.117 Uiso 1 1 calc R U . . .
C223 C 0.9129(15) 0.1620(5) 0.3260(8) 0.112(5) Uani 1 1 d . . . . .
H223 H 0.9606 0.1667 0.3639 0.134 Uiso 1 1 calc R U . . .
C224 C 0.9673(16) 0.1453(5) 0.2761(11) 0.129(6) Uani 1 1 d . . . . .
H224 H 1.0519 0.1393 0.2793 0.154 Uiso 1 1 calc R U . . .
C225 C 0.8978(15) 0.1371(4) 0.2212(7) 0.108(5) Uani 1 1 d . . . . .
H225 H 0.9353 0.1257 0.1866 0.130 Uiso 1 1 calc R U . . .
C226 C 0.7709(12) 0.1458(4) 0.2159(6) 0.087(4) Uani 1 1 d . . . . .
H226 H 0.7245 0.1387 0.1784 0.105 Uiso 1 1 calc R U . . .
C231 C 0.4949(9) 0.1219(3) 0.2897(5) 0.077(3) Uani 1 1 d . . . . .
H23A H 0.5401 0.1172 0.3306 0.092 Uiso 1 1 calc R U . . .
H23B H 0.4078 0.1245 0.2970 0.092 Uiso 1 1 calc R U . . .
Ru2 Ru -0.07115(7) 0.41372(3) 0.19187(4) 0.0695(3) Uani 1 1 d . . . . .
Cl21 Cl -0.2598(2) 0.41423(10) 0.24703(13) 0.0885(9) Uani 1 1 d . . . . .
Cl22 Cl -0.1874(2) 0.39435(9) 0.09035(12) 0.0817(8) Uani 1 1 d . . . . .
P3 P -0.1068(2) 0.48913(9) 0.18031(13) 0.0678(8) Uani 1 1 d . . . . .
P4 P 0.0289(3) 0.42380(10) 0.28989(13) 0.0790(9) Uani 1 1 d . . . . .
N21 N 0.0793(7) 0.4014(3) 0.1380(4) 0.057(2) Uani 1 1 d . . . . .
N22 N -0.0496(8) 0.3444(3) 0.2004(4) 0.072(2) Uani 1 1 d . . . . .
C311 C -0.2521(10) 0.5084(4) 0.1381(5) 0.075(3) Uani 1 1 d . . . . .
C312 C -0.3522(11) 0.4799(4) 0.1242(5) 0.091(4) Uani 1 1 d . . . . .
H312 H -0.3473 0.4503 0.1360 0.109 Uiso 1 1 calc R U . . .
C313 C -0.4615(11) 0.4971(6) 0.0916(6) 0.107(5) Uani 1 1 d . . . . .
H313 H -0.5295 0.4787 0.0827 0.129 Uiso 1 1 calc R U . . .
C314 C -0.4677(13) 0.5407(6) 0.0730(6) 0.103(5) Uani 1 1 d . . . . .
H314 H -0.5368 0.5513 0.0488 0.124 Uiso 1 1 calc R U . . .
C315 C -0.3716(15) 0.5683(5) 0.0906(6) 0.100(4) Uani 1 1 d . . . . .
H315 H -0.3788 0.5982 0.0809 0.119 Uiso 1 1 calc R U . . .
C316 C -0.2631(10) 0.5530(5) 0.1225(5) 0.086(4) Uani 1 1 d . . . . .
H316 H -0.1983 0.5724 0.1333 0.103 Uiso 1 1 calc R U . . .
C321 C 0.0060(9) 0.5225(3) 0.1403(5) 0.062(3) Uani 1 1 d . . . . .
C322 C 0.1136(11) 0.5367(3) 0.1716(5) 0.071(3) Uani 1 1 d . . . . .
H322 H 0.1267 0.5320 0.2151 0.085 Uiso 1 1 calc R U . . .
C323 C 0.2033(11) 0.5579(4) 0.1400(6) 0.090(4) Uani 1 1 d . . . . .
H323 H 0.2764 0.5672 0.1620 0.108 Uiso 1 1 calc R U . . .
C324 C 0.1846(11) 0.5652(3) 0.0764(7) 0.089(4) Uani 1 1 d . . . . .
H324 H 0.2450 0.5792 0.0547 0.106 Uiso 1 1 calc R U . . .
C325 C 0.0759(11) 0.5516(4) 0.0447(5) 0.089(4) Uani 1 1 d . . . . .
H325 H 0.0624 0.5569 0.0014 0.107 Uiso 1 1 calc R U . . .
C326 C -0.0143(9) 0.5301(3) 0.0763(6) 0.077(3) Uani 1 1 d . . . . .
H326 H -0.0876 0.5208 0.0545 0.092 Uiso 1 1 calc R U . . .
C331 C -0.1215(9) 0.5210(3) 0.2552(5) 0.087(3) Uani 1 1 d . . . . .
H33A H -0.1162 0.5521 0.2449 0.104 Uiso 1 1 calc R U . . .
H33B H -0.2043 0.5158 0.2682 0.104 Uiso 1 1 calc R U . . .
C332 C -0.0319(9) 0.5126(4) 0.3123(5) 0.087(3) Uani 1 1 d . . . . .
H33C H -0.0480 0.5339 0.3451 0.104 Uiso 1 1 calc R U . . .
H33D H 0.0517 0.5177 0.3004 0.104 Uiso 1 1 calc R U . . .
C411 C 0.0245(13) 0.3758(4) 0.3410(6) 0.098(4) Uani 1 1 d . . . . .
C412 C 0.1270(16) 0.3484(5) 0.3507(8) 0.180(8) Uani 1 1 d . . . . .
H412 H 0.2015 0.3555 0.3340 0.217 Uiso 1 1 calc R U . . .
C413 C 0.1150(19) 0.3091(7) 0.3867(9) 0.204(9) Uani 1 1 d . . . . .
H413 H 0.1808 0.2893 0.3910 0.244 Uiso 1 1 calc R U . . .
C414 C 0.009(2) 0.2998(7) 0.4153(8) 0.175(8) Uani 1 1 d . . . . .
H414 H 0.0054 0.2755 0.4419 0.210 Uiso 1 1 calc R U . . .
C415 C -0.0900(17) 0.3258(7) 0.4047(7) 0.148(6) Uani 1 1 d . . . . .
H415 H -0.1640 0.3177 0.4211 0.177 Uiso 1 1 calc R U . . .
C416 C -0.0855(13) 0.3652(5) 0.3694(6) 0.099(4) Uani 1 1 d . . . . .
H416 H -0.1539 0.3839 0.3649 0.118 Uiso 1 1 calc R U . . .
C421 C 0.1944(10) 0.4394(3) 0.3030(6) 0.072(3) Uani 1 1 d . . . . .
C422 C 0.2505(15) 0.4408(4) 0.3630(6) 0.115(5) Uani 1 1 d . . . . .
H422 H 0.2056 0.4337 0.3974 0.139 Uiso 1 1 calc R U . . .
C423 C 0.3744(17) 0.4527(5) 0.3728(8) 0.127(5) Uani 1 1 d . . . . .
H423 H 0.4120 0.4546 0.4138 0.153 Uiso 1 1 calc R U . . .
C424 C 0.4408(13) 0.4617(4) 0.3217(10) 0.107(5) Uani 1 1 d . . . . .
H424 H 0.5245 0.4688 0.3279 0.128 Uiso 1 1 calc R U . . .
C425 C 0.3861(12) 0.4604(4) 0.2631(7) 0.089(4) Uani 1 1 d . . . . .
H425 H 0.4319 0.4672 0.2289 0.106 Uiso 1 1 calc R U . . .
C426 C 0.2634(11) 0.4494(3) 0.2522(5) 0.078(3) Uani 1 1 d . . . . .
H426 H 0.2266 0.4487 0.2110 0.094 Uiso 1 1 calc R U . . .
C431 C -0.0392(10) 0.4662(4) 0.3398(5) 0.089(4) Uani 1 1 d . . . . .
H43A H -0.1252 0.4588 0.3444 0.106 Uiso 1 1 calc R U . . .
H43B H 0.0041 0.4657 0.3818 0.106 Uiso 1 1 calc R U . . .


_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 N11 2.099(8) . ?
Ru1 N12 2.117(9) . ?
Ru1 P2 2.280(3) . ?
Ru1 P1 2.313(3) . ?
Ru1 Cl11 2.426(3) . ?
Ru1 Cl12 2.476(3) . ?
P1 C131 1.825(9) . ?
P1 C121 1.849(11) . ?
P1 C111 1.854(10) . ?
P2 C231 1.819(10) . ?
P2 C221 1.820(11) . ?
P2 C211 1.824(11) . ?
N11 C101 1.316(12) . ?
N11 C105 1.373(12) . ?
N12 C106 1.337(12) . ?
N12 C110 1.353(12) . ?
C101 C102 1.365(13) . ?
C101 H101 0.9300 . ?
C102 C103 1.323(15) . ?
C102 H102 0.9300 . ?
C103 C104 1.374(15) . ?
C103 H103 0.9300 . ?
C104 C105 1.387(14) . ?
C104 H104 0.9300 . ?
C105 C106 1.477(14) . ?
C106 C107 1.403(14) . ?
C107 C108 1.340(16) . ?
C107 H107 0.9300 . ?
C108 C109 1.383(17) . ?
C108 H108 0.9300 . ?
C109 C110 1.406(15) . ?
C109 H109 0.9300 . ?
C110 H110 0.9300 . ?
C111 C112 1.368(12) . ?
C111 C116 1.384(13) . ?
C112 C113 1.427(13) . ?
C112 H112 0.9300 . ?
C113 C114 1.352(14) . ?
C113 H113 0.9300 . ?
C114 C115 1.364(14) . ?
C114 H114 0.9300 . ?
C115 C116 1.369(13) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C126 1.390(13) . ?
C121 C122 1.396(13) . ?
C122 C123 1.362(14) . ?
C122 H122 0.9300 . ?
C123 C124 1.383(15) . ?
C123 H123 0.9300 . ?
C124 C125 1.324(15) . ?
C124 H124 0.9300 . ?
C125 C126 1.373(14) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C131 C132 1.558(11) . ?
C131 H13A 0.9700 . ?
C131 H13B 0.9700 . ?
C132 C231 1.491(12) . ?
C132 H13C 0.9700 . ?
C132 H13D 0.9700 . ?
C201 N21 1.318(11) . ?
C201 C202 1.359(13) . ?
C201 H201 0.9300 . ?
C202 C203 1.350(14) . ?
C202 H202 0.9300 . ?
C203 C204 1.374(14) . ?
C203 H203 0.9300 . ?
C204 C205 1.403(15) . ?
C204 H204 0.9300 . ?
C205 N21 1.324(12) . ?
C205 C206 1.480(14) . ?
C206 N22 1.346(12) . ?
C206 C207 1.396(14) . ?
C207 C208 1.373(14) . ?
C207 H207 0.9300 . ?
C208 C209 1.351(14) . ?
C208 H208 0.9300 . ?
C209 C210 1.388(14) . ?
C209 H209 0.9300 . ?
C210 N22 1.347(12) . ?
C210 H210 0.9300 . ?
C211 C216 1.361(14) . ?
C211 C212 1.416(14) . ?
C212 C213 1.389(16) . ?
C212 H212 0.9300 . ?
C213 C214 1.34(2) . ?
C213 H213 0.9300 . ?
C214 C215 1.38(2) . ?
C214 H214 0.9300 . ?
C215 C216 1.377(17) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C221 C226 1.379(14) . ?
C221 C222 1.412(13) . ?
C222 C223 1.430(16) . ?
C222 H222 0.9300 . ?
C223 C224 1.346(17) . ?
C223 H223 0.9300 . ?
C224 C225 1.357(17) . ?
C224 H224 0.9300 . ?
C225 C226 1.394(14) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C231 H23A 0.9700 . ?
C231 H23B 0.9700 . ?
Ru2 N21 2.091(8) . ?
Ru2 N22 2.113(9) . ?
Ru2 P4 2.284(3) . ?
Ru2 P3 2.321(3) . ?
Ru2 Cl21 2.428(3) . ?
Ru2 Cl22 2.474(3) . ?
P3 C321 1.840(10) . ?
P3 C311 1.842(11) . ?
P3 C331 1.871(10) . ?
P4 C411 1.812(12) . ?
P4 C431 1.848(10) . ?
P4 C421 1.853(11) . ?
C311 C316 1.390(13) . ?
C311 C312 1.398(12) . ?
C312 C313 1.422(13) . ?
C312 H312 0.9300 . ?
C313 C314 1.376(16) . ?
C313 H313 0.9300 . ?
C314 C315 1.362(15) . ?
C314 H314 0.9300 . ?
C315 C316 1.387(14) . ?
C315 H315 0.9300 . ?
C316 H316 0.9300 . ?
C321 C322 1.365(11) . ?
C321 C326 1.371(12) . ?
C322 C323 1.378(13) . ?
C322 H322 0.9300 . ?
C323 C324 1.361(13) . ?
C323 H323 0.9300 . ?
C324 C325 1.372(13) . ?
C324 H324 0.9300 . ?
C325 C326 1.387(13) . ?
C325 H325 0.9300 . ?
C326 H326 0.9300 . ?
C331 C332 1.510(11) . ?
C331 H33A 0.9700 . ?
C331 H33B 0.9700 . ?
C332 C431 1.524(13) . ?
C332 H33C 0.9700 . ?
C332 H33D 0.9700 . ?
C411 C412 1.387(16) . ?
C411 C416 1.411(14) . ?
C412 C413 1.423(19) . ?
C412 H412 0.9300 . ?
C413 C414 1.369(19) . ?
C413 H413 0.9300 . ?
C414 C415 1.329(18) . ?
C414 H414 0.9300 . ?
C415 C416 1.409(16) . ?
C415 H415 0.9300 . ?
C416 H416 0.9300 . ?
C421 C422 1.365(13) . ?
C421 C426 1.387(13) . ?
C422 C423 1.389(16) . ?
C422 H422 0.9300 . ?
C423 C424 1.372(16) . ?
C423 H423 0.9300 . ?
C424 C425 1.332(14) . ?
C424 H424 0.9300 . ?
C425 C426 1.372(13) . ?
C425 H425 0.9300 . ?
C426 H426 0.9300 . ?
C431 H43A 0.9700 . ?
C431 H43B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N11 Ru1 N12 77.3(4) . . ?
N11 Ru1 P2 97.9(2) . . ?
N12 Ru1 P2 92.0(2) . . ?
N11 Ru1 P1 105.0(3) . . ?
N12 Ru1 P1 174.3(2) . . ?
P2 Ru1 P1 92.85(10) . . ?
N11 Ru1 Cl11 170.2(3) . . ?
N12 Ru1 Cl11 93.2(3) . . ?
P2 Ru1 Cl11 84.70(10) . . ?
P1 Ru1 Cl11 84.29(10) . . ?
N11 Ru1 Cl12 84.1(2) . . ?
N12 Ru1 Cl12 82.6(2) . . ?
P2 Ru1 Cl12 173.79(11) . . ?
P1 Ru1 Cl12 92.33(10) . . ?
Cl11 Ru1 Cl12 92.41(9) . . ?
C131 P1 C121 103.6(5) . . ?
C131 P1 C111 96.0(5) . . ?
C121 P1 C111 98.0(5) . . ?
C131 P1 Ru1 117.0(3) . . ?
C121 P1 Ru1 118.0(3) . . ?
C111 P1 Ru1 120.3(4) . . ?
C231 P2 C221 99.1(5) . . ?
C231 P2 C211 103.4(6) . . ?
C221 P2 C211 101.3(6) . . ?
C231 P2 Ru1 115.1(3) . . ?
C221 P2 Ru1 122.3(5) . . ?
C211 P2 Ru1 113.0(4) . . ?
C101 N11 C105 115.8(10) . . ?
C101 N11 Ru1 127.8(9) . . ?
C105 N11 Ru1 116.2(8) . . ?
C106 N12 C110 119.6(11) . . ?
C106 N12 Ru1 115.4(9) . . ?
C110 N12 Ru1 124.8(9) . . ?
N11 C101 C102 125.1(11) . . ?
N11 C101 H101 117.4 . . ?
C102 C101 H101 117.4 . . ?
C103 C102 C101 118.9(13) . . ?
C103 C102 H102 120.6 . . ?
C101 C102 H102 120.6 . . ?
C102 C103 C104 120.0(14) . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C103 C104 C105 118.6(13) . . ?
C103 C104 H104 120.7 . . ?
C105 C104 H104 120.7 . . ?
N11 C105 C104 121.5(11) . . ?
N11 C105 C106 113.8(12) . . ?
C104 C105 C106 124.7(13) . . ?
N12 C106 C107 120.1(12) . . ?
N12 C106 C105 116.7(12) . . ?
C107 C106 C105 123.1(13) . . ?
C108 C107 C106 119.9(13) . . ?
C108 C107 H107 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C108 C109 121.8(13) . . ?
C107 C108 H108 119.1 . . ?
C109 C108 H108 119.1 . . ?
C108 C109 C110 116.0(13) . . ?
C108 C109 H109 122.0 . . ?
C110 C109 H109 122.0 . . ?
N12 C110 C109 122.5(11) . . ?
N12 C110 H110 118.7 . . ?
C109 C110 H110 118.7 . . ?
C112 C111 C116 119.3(10) . . ?
C112 C111 P1 121.9(9) . . ?
C116 C111 P1 118.6(10) . . ?
C111 C112 C113 117.2(11) . . ?
C111 C112 H112 121.4 . . ?
C113 C112 H112 121.4 . . ?
C114 C113 C112 122.9(12) . . ?
C114 C113 H113 118.5 . . ?
C112 C113 H113 118.5 . . ?
C113 C114 C115 118.3(12) . . ?
C113 C114 H114 120.8 . . ?
C115 C114 H114 120.8 . . ?
C114 C115 C116 120.4(12) . . ?
C114 C115 H115 119.8 . . ?
C116 C115 H115 119.8 . . ?
C115 C116 C111 121.8(11) . . ?
C115 C116 H116 119.1 . . ?
C111 C116 H116 119.1 . . ?
C126 C121 C122 117.3(11) . . ?
C126 C121 P1 125.2(10) . . ?
C122 C121 P1 117.3(10) . . ?
C123 C122 C121 121.1(11) . . ?
C123 C122 H122 119.4 . . ?
C121 C122 H122 119.4 . . ?
C122 C123 C124 119.7(13) . . ?
C122 C123 H123 120.1 . . ?
C124 C123 H123 120.2 . . ?
C125 C124 C123 119.9(14) . . ?
C125 C124 H124 120.1 . . ?
C123 C124 H124 120.1 . . ?
C124 C125 C126 121.9(14) . . ?
C124 C125 H125 119.1 . . ?
C126 C125 H125 119.1 . . ?
C125 C126 C121 120.0(12) . . ?
C125 C126 H126 120.0 . . ?
C121 C126 H126 120.0 . . ?
C132 C131 P1 118.7(7) . . ?
C132 C131 H13A 107.6 . . ?
P1 C131 H13A 107.6 . . ?
C132 C131 H13B 107.6 . . ?
P1 C131 H13B 107.6 . . ?
H13A C131 H13B 107.1 . . ?
C231 C132 C131 112.4(9) . . ?
C231 C132 H13C 109.1 . . ?
C131 C132 H13C 109.1 . . ?
C231 C132 H13D 109.1 . . ?
C131 C132 H13D 109.1 . . ?
H13C C132 H13D 107.9 . . ?
N21 C201 C202 124.2(11) . . ?
N21 C201 H201 117.9 . . ?
C202 C201 H201 117.9 . . ?
C203 C202 C201 119.5(11) . . ?
C203 C202 H202 120.2 . . ?
C201 C202 H202 120.2 . . ?
C202 C203 C204 119.4(12) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C203 C204 C205 116.4(12) . . ?
C203 C204 H204 121.8 . . ?
C205 C204 H204 121.8 . . ?
N21 C205 C204 124.2(11) . . ?
N21 C205 C206 116.2(12) . . ?
C204 C205 C206 119.6(13) . . ?
N22 C206 C207 121.6(12) . . ?
N22 C206 C205 114.9(12) . . ?
C207 C206 C205 123.4(13) . . ?
C208 C207 C206 118.9(13) . . ?
C208 C207 H207 120.6 . . ?
C206 C207 H207 120.6 . . ?
C209 C208 C207 119.7(13) . . ?
C209 C208 H208 120.2 . . ?
C207 C208 H208 120.2 . . ?
C208 C209 C210 119.7(12) . . ?
C208 C209 H209 120.2 . . ?
C210 C209 H209 120.2 . . ?
N22 C210 C209 121.8(11) . . ?
N22 C210 H210 119.1 . . ?
C209 C210 H210 119.1 . . ?
C216 C211 C212 117.1(11) . . ?
C216 C211 P2 120.7(11) . . ?
C212 C211 P2 122.1(10) . . ?
C213 C212 C211 119.5(13) . . ?
C213 C212 H212 120.2 . . ?
C211 C212 H212 120.2 . . ?
C214 C213 C212 120.8(17) . . ?
C214 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C214 C215 121.1(19) . . ?
C213 C214 H214 119.4 . . ?
C215 C214 H214 119.4 . . ?
C216 C215 C214 118.2(17) . . ?
C216 C215 H215 120.9 . . ?
C214 C215 H215 120.9 . . ?
C211 C216 C215 123.0(14) . . ?
C211 C216 H216 118.5 . . ?
C215 C216 H216 118.5 . . ?
C226 C221 C222 118.1(11) . . ?
C226 C221 P2 120.1(10) . . ?
C222 C221 P2 121.7(11) . . ?
C221 C222 C223 118.0(12) . . ?
C221 C222 H222 121.0 . . ?
C223 C222 H222 121.0 . . ?
C224 C223 C222 122.1(15) . . ?
C224 C223 H223 119.0 . . ?
C222 C223 H223 119.0 . . ?
C223 C224 C225 119.4(17) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C224 C225 C226 120.9(15) . . ?
C224 C225 H225 119.6 . . ?
C226 C225 H225 119.6 . . ?
C221 C226 C225 121.4(12) . . ?
C221 C226 H226 119.3 . . ?
C225 C226 H226 119.3 . . ?
C132 C231 P2 115.2(7) . . ?
C132 C231 H23A 108.5 . . ?
P2 C231 H23A 108.5 . . ?
C132 C231 H23B 108.5 . . ?
P2 C231 H23B 108.5 . . ?
H23A C231 H23B 107.5 . . ?
N21 Ru2 N22 77.5(4) . . ?
N21 Ru2 P4 100.5(2) . . ?
N22 Ru2 P4 90.8(2) . . ?
N21 Ru2 P3 104.3(3) . . ?
N22 Ru2 P3 176.6(2) . . ?
P4 Ru2 P3 91.61(11) . . ?
N21 Ru2 Cl21 169.0(3) . . ?
N22 Ru2 Cl21 93.3(3) . . ?
P4 Ru2 Cl21 85.48(10) . . ?
P3 Ru2 Cl21 84.56(10) . . ?
N21 Ru2 Cl22 81.5(2) . . ?
N22 Ru2 Cl22 83.4(2) . . ?
P4 Ru2 Cl22 173.31(11) . . ?
P3 Ru2 Cl22 94.10(9) . . ?
Cl21 Ru2 Cl22 91.57(9) . . ?
C321 P3 C311 100.1(5) . . ?
C321 P3 C331 102.1(5) . . ?
C311 P3 C331 97.0(5) . . ?
C321 P3 Ru2 118.4(3) . . ?
C311 P3 Ru2 119.4(4) . . ?
C331 P3 Ru2 116.1(4) . . ?
C411 P4 C431 100.6(6) . . ?
C411 P4 C421 100.6(6) . . ?
C431 P4 C421 99.3(5) . . ?
C411 P4 Ru2 113.7(4) . . ?
C431 P4 Ru2 115.4(3) . . ?
C421 P4 Ru2 123.7(4) . . ?
C201 N21 C205 116.0(10) . . ?
C201 N21 Ru2 127.4(8) . . ?
C205 N21 Ru2 116.0(8) . . ?
C206 N22 C210 118.4(11) . . ?
C206 N22 Ru2 115.2(8) . . ?
C210 N22 Ru2 126.4(9) . . ?
C316 C311 C312 119.8(11) . . ?
C316 C311 P3 118.4(9) . . ?
C312 C311 P3 121.7(10) . . ?
C311 C312 C313 118.6(11) . . ?
C311 C312 H312 120.7 . . ?
C313 C312 H312 120.7 . . ?
C314 C313 C312 120.6(13) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C315 C314 C313 119.2(14) . . ?
C315 C314 H314 120.4 . . ?
C313 C314 H314 120.4 . . ?
C314 C315 C316 122.0(14) . . ?
C314 C315 H315 119.0 . . ?
C316 C315 H315 119.0 . . ?
C315 C316 C311 119.5(11) . . ?
C315 C316 H316 120.3 . . ?
C311 C316 H316 120.3 . . ?
C322 C321 C326 119.5(10) . . ?
C322 C321 P3 121.4(9) . . ?
C326 C321 P3 118.9(8) . . ?
C321 C322 C323 121.1(10) . . ?
C321 C322 H322 119.4 . . ?
C323 C322 H322 119.4 . . ?
C324 C323 C322 119.8(11) . . ?
C324 C323 H323 120.1 . . ?
C322 C323 H323 120.1 . . ?
C323 C324 C325 119.4(12) . . ?
C323 C324 H324 120.3 . . ?
C325 C324 H324 120.3 . . ?
C324 C325 C326 120.9(11) . . ?
C324 C325 H325 119.6 . . ?
C326 C325 H325 119.6 . . ?
C321 C326 C325 119.2(10) . . ?
C321 C326 H326 120.4 . . ?
C325 C326 H326 120.4 . . ?
C332 C331 P3 120.0(7) . . ?
C332 C331 H33A 107.3 . . ?
P3 C331 H33A 107.3 . . ?
C332 C331 H33B 107.3 . . ?
P3 C331 H33B 107.3 . . ?
H33A C331 H33B 106.9 . . ?
C331 C332 C431 114.2(9) . . ?
C331 C332 H33C 108.7 . . ?
C431 C332 H33C 108.7 . . ?
C331 C332 H33D 108.7 . . ?
C431 C332 H33D 108.7 . . ?
H33C C332 H33D 107.6 . . ?
C412 C411 C416 119.6(12) . . ?
C412 C411 P4 120.5(12) . . ?
C416 C411 P4 119.8(11) . . ?
C411 C412 C413 118.1(15) . . ?
C411 C412 H412 120.9 . . ?
C413 C412 H412 120.9 . . ?
C414 C413 C412 121.5(16) . . ?
C414 C413 H413 119.3 . . ?
C412 C413 H413 119.3 . . ?
C415 C414 C413 119.8(17) . . ?
C415 C414 H414 120.1 . . ?
C413 C414 H414 120.1 . . ?
C414 C415 C416 121.9(17) . . ?
C414 C415 H415 119.1 . . ?
C416 C415 H415 119.1 . . ?
C415 C416 C411 118.8(13) . . ?
C415 C416 H416 120.6 . . ?
C411 C416 H416 120.6 . . ?
C422 C421 C426 119.1(11) . . ?
C422 C421 P4 120.2(11) . . ?
C426 C421 P4 120.8(9) . . ?
C421 C422 C423 120.2(13) . . ?
C421 C422 H422 119.9 . . ?
C423 C422 H422 119.9 . . ?
C424 C423 C422 119.5(14) . . ?
C424 C423 H423 120.2 . . ?
C422 C423 H423 120.2 . . ?
C425 C424 C423 120.3(14) . . ?
C425 C424 H424 119.8 . . ?
C423 C424 H424 119.8 . . ?
C424 C425 C426 121.3(13) . . ?
C424 C425 H425 119.4 . . ?
C426 C425 H425 119.4 . . ?
C425 C426 C421 119.7(10) . . ?
C425 C426 H426 120.2 . . ?
C421 C426 H426 120.2 . . ?
C332 C431 P4 112.7(7) . . ?
C332 C431 H43A 109.1 . . ?
P4 C431 H43A 109.1 . . ?
C332 C431 H43B 109.1 . . ?
P4 C431 H43B 109.1 . . ?
H43A C431 H43B 107.8 . . ?

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
C105 N11 C101 C102 0.0(15) . . . . ?
Ru1 N11 C101 C102 175.1(8) . . . . ?
N11 C101 C102 C103 -0.2(18) . . . . ?
C101 C102 C103 C104 -0.4(19) . . . . ?
C102 C103 C104 C105 1(2) . . . . ?
C101 N11 C105 C104 0.8(14) . . . . ?
Ru1 N11 C105 C104 -174.9(8) . . . . ?
C101 N11 C105 C106 -177.3(9) . . . . ?
Ru1 N11 C105 C106 7.0(11) . . . . ?
C103 C104 C105 N11 -1.4(17) . . . . ?
C103 C104 C105 C106 176.5(11) . . . . ?
C110 N12 C106 C107 2.5(16) . . . . ?
Ru1 N12 C106 C107 178.1(8) . . . . ?
C110 N12 C106 C105 179.7(9) . . . . ?
Ru1 N12 C106 C105 -4.7(12) . . . . ?
N11 C105 C106 N12 -1.4(13) . . . . ?
C104 C105 C106 N12 -179.5(10) . . . . ?
N11 C105 C106 C107 175.7(10) . . . . ?
C104 C105 C106 C107 -2.4(17) . . . . ?
N12 C106 C107 C108 -0.9(19) . . . . ?
C105 C106 C107 C108 -177.9(12) . . . . ?
C106 C107 C108 C109 -2(2) . . . . ?
C107 C108 C109 C110 3(2) . . . . ?
C106 N12 C110 C109 -1.3(16) . . . . ?
Ru1 N12 C110 C109 -176.4(9) . . . . ?
C108 C109 C110 N12 -2(2) . . . . ?
C131 P1 C111 C112 112.8(9) . . . . ?
C121 P1 C111 C112 -142.5(9) . . . . ?
Ru1 P1 C111 C112 -13.4(10) . . . . ?
C131 P1 C111 C116 -61.7(9) . . . . ?
C121 P1 C111 C116 43.0(9) . . . . ?
Ru1 P1 C111 C116 172.2(7) . . . . ?
C116 C111 C112 C113 -2.3(16) . . . . ?
P1 C111 C112 C113 -176.7(8) . . . . ?
C111 C112 C113 C114 1.3(18) . . . . ?
C112 C113 C114 C115 -1(2) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
C114 C115 C116 C111 -2.6(19) . . . . ?
C112 C111 C116 C115 3.1(17) . . . . ?
P1 C111 C116 C115 177.7(9) . . . . ?
C131 P1 C121 C126 -28.2(10) . . . . ?
C111 P1 C121 C126 -126.4(9) . . . . ?
Ru1 P1 C121 C126 102.9(9) . . . . ?
C131 P1 C121 C122 156.8(8) . . . . ?
C111 P1 C121 C122 58.6(9) . . . . ?
Ru1 P1 C121 C122 -72.1(9) . . . . ?
C126 C121 C122 C123 -0.3(15) . . . . ?
P1 C121 C122 C123 175.1(8) . . . . ?
C121 C122 C123 C124 0.7(17) . . . . ?
C122 C123 C124 C125 -2(2) . . . . ?
C123 C124 C125 C126 2(2) . . . . ?
C124 C125 C126 C121 -2(2) . . . . ?
C122 C121 C126 C125 0.8(16) . . . . ?
P1 C121 C126 C125 -174.2(9) . . . . ?
C121 P1 C131 C132 88.2(8) . . . . ?
C111 P1 C131 C132 -172.1(8) . . . . ?
Ru1 P1 C131 C132 -43.6(9) . . . . ?
P1 C131 C132 C231 66.0(11) . . . . ?
N21 C201 C202 C203 -1.1(16) . . . . ?
C201 C202 C203 C204 0.3(17) . . . . ?
C202 C203 C204 C205 2.6(18) . . . . ?
C203 C204 C205 N21 -5.3(17) . . . . ?
C203 C204 C205 C206 176.6(10) . . . . ?
N21 C205 C206 N22 4.8(13) . . . . ?
C204 C205 C206 N22 -176.9(10) . . . . ?
N21 C205 C206 C207 -178.4(10) . . . . ?
C204 C205 C206 C207 -0.2(16) . . . . ?
N22 C206 C207 C208 -2.3(17) . . . . ?
C205 C206 C207 C208 -178.8(10) . . . . ?
C206 C207 C208 C209 2.4(19) . . . . ?
C207 C208 C209 C210 -1(2) . . . . ?
C208 C209 C210 N22 -1.2(18) . . . . ?
C231 P2 C211 C216 159.3(10) . . . . ?
C221 P2 C211 C216 57.0(11) . . . . ?
Ru1 P2 C211 C216 -75.6(10) . . . . ?
C231 P2 C211 C212 -23.7(10) . . . . ?
C221 P2 C211 C212 -126.0(9) . . . . ?
Ru1 P2 C211 C212 101.4(9) . . . . ?
C216 C211 C212 C213 -2.1(17) . . . . ?
P2 C211 C212 C213 -179.2(10) . . . . ?
C211 C212 C213 C214 1(2) . . . . ?
C212 C213 C214 C215 -2(3) . . . . ?
C213 C214 C215 C216 4(3) . . . . ?
C212 C211 C216 C215 4.0(19) . . . . ?
P2 C211 C216 C215 -178.8(11) . . . . ?
C214 C215 C216 C211 -5(3) . . . . ?
C231 P2 C221 C226 91.4(9) . . . . ?
C211 P2 C221 C226 -162.8(9) . . . . ?
Ru1 P2 C221 C226 -36.1(10) . . . . ?
C231 P2 C221 C222 -83.6(9) . . . . ?
C211 P2 C221 C222 22.1(10) . . . . ?
Ru1 P2 C221 C222 148.8(7) . . . . ?
C226 C221 C222 C223 1.1(16) . . . . ?
P2 C221 C222 C223 176.2(8) . . . . ?
C221 C222 C223 C224 1.4(19) . . . . ?
C222 C223 C224 C225 -2(2) . . . . ?
C223 C224 C225 C226 0(2) . . . . ?
C222 C221 C226 C225 -3.1(16) . . . . ?
P2 C221 C226 C225 -178.3(8) . . . . ?
C224 C225 C226 C221 2.8(19) . . . . ?
C131 C132 C231 P2 -75.4(10) . . . . ?
C221 P2 C231 C132 -70.3(9) . . . . ?
C211 P2 C231 C132 -174.3(7) . . . . ?
Ru1 P2 C231 C132 62.0(8) . . . . ?
C202 C201 N21 C205 -1.2(14) . . . . ?
C202 C201 N21 Ru2 -171.8(7) . . . . ?
C204 C205 N21 C201 4.5(15) . . . . ?
C206 C205 N21 C201 -177.3(8) . . . . ?
C204 C205 N21 Ru2 176.2(8) . . . . ?
C206 C205 N21 Ru2 -5.6(11) . . . . ?
C207 C206 N22 C210 0.5(15) . . . . ?
C205 C206 N22 C210 177.3(9) . . . . ?
C207 C206 N22 Ru2 -178.4(8) . . . . ?
C205 C206 N22 Ru2 -1.7(11) . . . . ?
C209 C210 N22 C206 1.3(16) . . . . ?
C209 C210 N22 Ru2 -179.9(8) . . . . ?
C321 P3 C311 C316 -38.6(9) . . . . ?
C331 P3 C311 C316 65.1(9) . . . . ?
Ru2 P3 C311 C316 -169.5(7) . . . . ?
C321 P3 C311 C312 144.3(9) . . . . ?
C331 P3 C311 C312 -112.0(9) . . . . ?
Ru2 P3 C311 C312 13.3(10) . . . . ?
C316 C311 C312 C313 2.8(16) . . . . ?
P3 C311 C312 C313 179.9(8) . . . . ?
C311 C312 C313 C314 1.3(18) . . . . ?
C312 C313 C314 C315 -5.2(19) . . . . ?
C313 C314 C315 C316 5(2) . . . . ?
C314 C315 C316 C311 -1.1(18) . . . . ?
C312 C311 C316 C315 -2.9(16) . . . . ?
P3 C311 C316 C315 179.9(8) . . . . ?
C311 P3 C321 C322 147.6(8) . . . . ?
C331 P3 C321 C322 48.1(9) . . . . ?
Ru2 P3 C321 C322 -80.8(8) . . . . ?
C311 P3 C321 C326 -37.9(9) . . . . ?
C331 P3 C321 C326 -137.4(8) . . . . ?
Ru2 P3 C321 C326 93.7(8) . . . . ?
C326 C321 C322 C323 -1.0(15) . . . . ?
P3 C321 C322 C323 173.5(8) . . . . ?
C321 C322 C323 C324 0.4(17) . . . . ?
C322 C323 C324 C325 0.5(17) . . . . ?
C323 C324 C325 C326 -0.9(17) . . . . ?
C322 C321 C326 C325 0.7(15) . . . . ?
P3 C321 C326 C325 -174.0(8) . . . . ?
C324 C325 C326 C321 0.3(17) . . . . ?
C321 P3 C331 C332 -86.4(9) . . . . ?
C311 P3 C331 C332 171.6(9) . . . . ?
Ru2 P3 C331 C332 44.0(9) . . . . ?
P3 C331 C332 C431 -64.1(11) . . . . ?
C431 P4 C411 C412 -133.8(13) . . . . ?
C421 P4 C411 C412 -32.0(14) . . . . ?
Ru2 P4 C411 C412 102.3(13) . . . . ?
C431 P4 C411 C416 48.6(11) . . . . ?
C421 P4 C411 C416 150.3(10) . . . . ?
Ru2 P4 C411 C416 -75.3(11) . . . . ?
C416 C411 C412 C413 3(3) . . . . ?
P4 C411 C412 C413 -174.6(14) . . . . ?
C411 C412 C413 C414 -5(3) . . . . ?
C412 C413 C414 C415 6(3) . . . . ?
C413 C414 C415 C416 -6(3) . . . . ?
C414 C415 C416 C411 4(2) . . . . ?
C412 C411 C416 C415 -3(2) . . . . ?
P4 C411 C416 C415 174.9(10) . . . . ?
C411 P4 C421 C422 -45.8(11) . . . . ?
C431 P4 C421 C422 56.9(10) . . . . ?
Ru2 P4 C421 C422 -173.9(8) . . . . ?
C411 P4 C421 C426 133.7(9) . . . . ?
C431 P4 C421 C426 -123.6(9) . . . . ?
Ru2 P4 C421 C426 5.6(10) . . . . ?
C426 C421 C422 C423 0.9(18) . . . . ?
P4 C421 C422 C423 -179.6(10) . . . . ?
C421 C422 C423 C424 -2(2) . . . . ?
C422 C423 C424 C425 2(2) . . . . ?
C423 C424 C425 C426 -1.1(19) . . . . ?
C424 C425 C426 C421 0.0(17) . . . . ?
C422 C421 C426 C425 0.1(16) . . . . ?
P4 C421 C426 C425 -179.4(8) . . . . ?
C331 C332 C431 P4 73.5(10) . . . . ?
C411 P4 C431 C332 172.4(8) . . . . ?
C421 P4 C431 C332 69.6(8) . . . . ?
Ru2 P4 C431 C332 -64.9(8) . . . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.074

