# 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_fxl-140506
_database_code_depnum_ccdc_archive 'CCDC 1443566'
_audit_update_record             
;
2015-12-20 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H64 Cl10 N2 P4 Ru2'
_chemical_formula_weight         1661.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   28.1421(11)
_cell_length_b                   15.5660(5)
_cell_length_c                   16.7390(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.027(5)
_cell_angle_gamma                90.00
_cell_volume                     7081.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3420
_cell_measurement_theta_min      3.2590
_cell_measurement_theta_max      61.9970

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3360
_exptl_absorpt_coefficient_mu    8.131
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2931
_exptl_absorpt_correction_T_max  0.6866
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11208
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.27
_diffrn_reflns_theta_max         62.07
_reflns_number_total             5517
_reflns_number_gt                4571
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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)+(0.0482P)²+15.0043P] 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         5517
_refine_ls_number_parameters     461
_refine_ls_number_restraints     186
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1010
_refine_ls_wR_factor_gt          0.0947
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.068
_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 0.434728(10) 0.226810(18) 0.256936(19) 0.01880(11) Uani 1 1 d . . .
Cl1 Cl 0.5000 0.33336(8) 0.2500 0.0266(3) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.12419(8) 0.2500 0.0222(3) Uani 1 2 d S . .
Cl3 Cl 0.46068(4) 0.22839(6) 0.40792(6) 0.0272(2) Uani 1 1 d . . .
P1 P 0.37943(3) 0.33375(6) 0.23840(7) 0.0227(2) Uani 1 1 d . . .
P2 P 0.38426(3) 0.11126(6) 0.24876(6) 0.0217(2) Uani 1 1 d . . .
N1 N 0.42363(14) 0.2346(3) 0.1278(2) 0.0260(8) Uani 1 1 d . . .
H1 H 0.4483(19) 0.242(3) 0.127(3) 0.030(15) Uiso 1 1 d . . .
H2 H 0.4169(17) 0.181(4) 0.109(3) 0.045(15) Uiso 1 1 d . . .
C1 C 0.38667(16) 0.2962(3) 0.0820(3) 0.0322(10) Uani 1 1 d . . .
C2 C 0.37748(19) 0.3017(3) -0.0033(3) 0.0455(13) Uani 1 1 d . . .
H2A H 0.3959 0.2685 -0.0322 0.055 Uiso 1 1 calc R . .
C3 C 0.3403(2) 0.3575(4) -0.0459(3) 0.0552(15) Uani 1 1 d . . .
H3A H 0.3337 0.3624 -0.1044 0.066 Uiso 1 1 calc R . .
C4 C 0.31368(19) 0.4043(4) -0.0048(3) 0.0513(14) Uani 1 1 d . . .
H4A H 0.2883 0.4412 -0.0346 0.062 Uiso 1 1 calc R . .
C5 C 0.32310(17) 0.3990(3) 0.0804(3) 0.0411(12) Uani 1 1 d . . .
H5A H 0.3040 0.4319 0.1085 0.049 Uiso 1 1 calc R . .
C6 C 0.36034(15) 0.3456(3) 0.1256(3) 0.0282(10) Uani 1 1 d . . .
C7 C 0.32106(14) 0.3361(3) 0.2677(3) 0.0283(10) Uani 1 1 d . . .
C8 C 0.31931(18) 0.3687(3) 0.3441(3) 0.0404(12) Uani 1 1 d . . .
H8A H 0.3483 0.3917 0.3802 0.048 Uiso 1 1 calc R . .
C9 C 0.2752(2) 0.3681(3) 0.3686(4) 0.0519(15) Uani 1 1 d . . .
H9A H 0.2744 0.3898 0.4213 0.062 Uiso 1 1 calc R . .
C10 C 0.23392(19) 0.3361(3) 0.3165(4) 0.0513(15) Uani 1 1 d . . .
H10A H 0.2040 0.3364 0.3327 0.062 Uiso 1 1 calc R . .
C11 C 0.23442(18) 0.3031(4) 0.2403(4) 0.0525(15) Uani 1 1 d . . .
H11A H 0.2051 0.2810 0.2044 0.063 Uiso 1 1 calc R . .
C12 C 0.27791(16) 0.3026(3) 0.2164(3) 0.0390(12) Uani 1 1 d . . .
H12A H 0.2784 0.2789 0.1643 0.047 Uiso 1 1 calc R . .
C13 C 0.40329(14) 0.4398(3) 0.2777(3) 0.0280(10) Uani 1 1 d . . .
C14 C 0.3881(2) 0.5149(3) 0.2352(3) 0.0457(13) Uani 1 1 d . . .
H14A H 0.3667 0.5125 0.1811 0.055 Uiso 1 1 calc R . .
C15 C 0.4035(2) 0.5930(3) 0.2702(4) 0.0587(16) Uani 1 1 d . . .
H15A H 0.3920 0.6441 0.2405 0.070 Uiso 1 1 calc R . .
C16 C 0.4349(2) 0.5982(3) 0.3467(4) 0.0543(15) Uani 1 1 d . . .
H16A H 0.4462 0.6525 0.3699 0.065 Uiso 1 1 calc R . .
C17 C 0.4498(2) 0.5247(4) 0.3895(4) 0.0662(18) Uani 1 1 d . . .
H17A H 0.4708 0.5279 0.4440 0.079 Uiso 1 1 calc R . .
C18 C 0.43511(19) 0.4456(3) 0.3553(4) 0.0537(15) Uani 1 1 d . . .
H18A H 0.4470 0.3948 0.3853 0.064 Uiso 1 1 calc R . .
C21 C 0.36481(15) 0.0768(3) 0.1405(3) 0.0280(10) Uani 1 1 d . . .
C22 C 0.39335(16) 0.0200(3) 0.1079(3) 0.0372(11) Uani 1 1 d . . .
H22A H 0.4206 -0.0080 0.1440 0.045 Uiso 1 1 calc R . .
C23 C 0.38255(19) 0.0039(4) 0.0241(3) 0.0486(13) Uani 1 1 d . . .
H23A H 0.4025 -0.0348 0.0031 0.058 Uiso 1 1 calc R . .
C24 C 0.34322(19) 0.0433(4) -0.0293(3) 0.0480(13) Uani 1 1 d . . .
H24A H 0.3359 0.0317 -0.0869 0.058 Uiso 1 1 calc R . .
C25 C 0.31461(18) 0.0996(3) 0.0009(3) 0.0469(13) Uani 1 1 d . . .
H25A H 0.2877 0.1276 -0.0361 0.056 Uiso 1 1 calc R . .
C26 C 0.32477(17) 0.1161(3) 0.0858(3) 0.0378(11) Uani 1 1 d . . .
H26A H 0.3043 0.1542 0.1063 0.045 Uiso 1 1 calc R . .
C27 C 0.32731(13) 0.1114(2) 0.2826(3) 0.0236(9) Uani 1 1 d . . .
C28 C 0.32796(15) 0.1518(3) 0.3567(3) 0.0291(10) Uani 1 1 d . . .
H28A H 0.3563 0.1829 0.3854 0.035 Uiso 1 1 calc R . .
C29 C 0.28739(16) 0.1471(3) 0.3893(3) 0.0354(11) Uani 1 1 d . . .
H29A H 0.2882 0.1748 0.4402 0.043 Uiso 1 1 calc R . .
C30 C 0.24597(16) 0.1025(3) 0.3484(3) 0.0394(12) Uani 1 1 d . . .
H30A H 0.2181 0.1005 0.3703 0.047 Uiso 1 1 calc R . .
C31 C 0.24524(16) 0.0608(3) 0.2752(3) 0.0421(12) Uani 1 1 d . . .
H31A H 0.2169 0.0292 0.2473 0.051 Uiso 1 1 calc R . .
C32 C 0.28566(15) 0.0648(3) 0.2422(3) 0.0347(11) Uani 1 1 d . . .
H32A H 0.2849 0.0358 0.1920 0.042 Uiso 1 1 calc R . .
C33 C 0.41109(14) 0.0110(2) 0.3019(3) 0.0240(9) Uani 1 1 d . . .
C34 C 0.38750(16) -0.0666(3) 0.2795(3) 0.0373(11) Uani 1 1 d . . .
H34A H 0.3584 -0.0680 0.2355 0.045 Uiso 1 1 calc R . .
C35 C 0.40506(17) -0.1417(3) 0.3192(3) 0.0443(13) Uani 1 1 d . . .
H35A H 0.3885 -0.1944 0.3020 0.053 Uiso 1 1 calc R . .
C36 C 0.44716(16) -0.1406(3) 0.3848(3) 0.0407(12) Uani 1 1 d . . .
H36A H 0.4594 -0.1921 0.4132 0.049 Uiso 1 1 calc R . .
C37 C 0.47074(16) -0.0638(3) 0.4077(3) 0.0335(11) Uani 1 1 d . . .
H37A H 0.4998 -0.0628 0.4520 0.040 Uiso 1 1 calc R . .
C38 C 0.45328(14) 0.0124(3) 0.3680(3) 0.0266(9) Uani 1 1 d . . .
H38A H 0.4698 0.0651 0.3855 0.032 Uiso 1 1 calc R . .
C41 C 0.4095(5) -0.2864(10) 0.0656(12) 0.075(2) Uani 0.774(5) 1 d PDU A 2
H41A H 0.4132 -0.2591 0.0134 0.090 Uiso 0.774(5) 1 calc PR A 2
Cl4 Cl 0.35036(13) -0.2654(3) 0.0758(2) 0.1005(12) Uani 0.774(5) 1 d PDU A 2
Cl5 Cl 0.41903(14) -0.39473(18) 0.06051(17) 0.0891(10) Uani 0.774(5) 1 d PDU A
2
Cl6 Cl 0.45314(15) -0.2414(3) 0.1498(3) 0.1273(15) Uani 0.774(5) 1 d PDU A 2
C41A C 0.4101(17) -0.282(3) 0.066(5) 0.091(5) Uani 0.226(5) 1 d PDU A 1
H41B H 0.4136 -0.2581 0.0129 0.109 Uiso 0.226(5) 1 calc PR A 1
Cl4A Cl 0.3515(4) -0.3161(10) 0.0556(7) 0.091(3) Uani 0.226(5) 1 d PDU A 1
Cl5A Cl 0.4521(4) -0.3624(8) 0.0996(7) 0.096(3) Uani 0.226(5) 1 d PDU A 1
Cl6A Cl 0.4247(5) -0.2042(7) 0.1436(8) 0.102(3) Uani 0.226(5) 1 d PDU A 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 2.107(4) . ?
Ru1 P1 2.2447(10) . ?
Ru1 P2 2.2738(10) . ?
Ru1 Cl3 2.4422(10) . ?
Ru1 Cl2 2.4596(8) . ?
Ru1 Cl1 2.4998(9) . ?
Cl1 Ru1 2.4998(9) 2_655 ?
Cl2 Ru1 2.4596(8) 2_655 ?
P1 C7 1.832(4) . ?
P1 C6 1.834(4) . ?
P1 C13 1.838(4) . ?
P2 C21 1.832(4) . ?
P2 C27 1.834(4) . ?
P2 C33 1.857(4) . ?
N1 C1 1.475(6) . ?
N1 H1 0.71(5) . ?
N1 H2 0.90(5) . ?
C1 C2 1.386(7) . ?
C1 C6 1.397(6) . ?
C2 C3 1.404(7) . ?
C2 H2A 0.9500 . ?
C3 C4 1.355(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(6) . ?
C5 H5A 0.9500 . ?
C7 C8 1.389(6) . ?
C7 C12 1.394(6) . ?
C8 C9 1.404(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.355(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.382(7) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.375(7) . ?
C13 C14 1.378(6) . ?
C14 C15 1.370(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.356(8) . ?
C15 H15A 0.9500 . ?
C16 C17 1.359(8) . ?
C16 H16A 0.9500 . ?
C17 C18 1.375(7) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C26 1.396(6) . ?
C21 C22 1.398(6) . ?
C22 C23 1.379(7) . ?
C22 H22A 0.9500 . ?
C23 C24 1.374(7) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(7) . ?
C24 H24A 0.9500 . ?
C25 C26 1.399(7) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(6) . ?
C27 C32 1.395(6) . ?
C28 C29 1.389(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.377(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(6) . ?
C33 C38 1.398(6) . ?
C34 C35 1.372(6) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.374(6) . ?
C36 H36A 0.9500 . ?
C37 C38 1.386(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 Cl5 1.713(15) . ?
C41 Cl4 1.748(15) . ?
C41 Cl6 1.757(16) . ?
C41 H41A 1.0000 . ?
C41A Cl4A 1.70(5) . ?
C41A Cl5A 1.71(5) . ?
C41A Cl6A 1.74(5) . ?
C41A H41B 1.0000 . ?

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 P1 84.41(10) . . ?
N1 Ru1 P2 93.41(12) . . ?
P1 Ru1 P2 100.28(4) . . ?
N1 Ru1 Cl3 170.63(12) . . ?
P1 Ru1 Cl3 98.40(4) . . ?
P2 Ru1 Cl3 94.86(4) . . ?
N1 Ru1 Cl2 84.41(10) . . ?
P1 Ru1 Cl2 167.05(3) . . ?
P2 Ru1 Cl2 86.90(3) . . ?
Cl3 Ru1 Cl2 91.65(2) . . ?
N1 Ru1 Cl1 80.18(12) . . ?
P1 Ru1 Cl1 89.60(4) . . ?
P2 Ru1 Cl1 167.70(4) . . ?
Cl3 Ru1 Cl1 90.87(3) . . ?
Cl2 Ru1 Cl1 82.06(3) . . ?
Ru1 Cl1 Ru1 96.87(5) . 2_655 ?
Ru1 Cl2 Ru1 99.00(5) . 2_655 ?
C7 P1 C6 103.28(19) . . ?
C7 P1 C13 98.96(19) . . ?
C6 P1 C13 105.1(2) . . ?
C7 P1 Ru1 127.99(14) . . ?
C6 P1 Ru1 102.95(14) . . ?
C13 P1 Ru1 116.13(13) . . ?
C21 P2 C27 104.19(18) . . ?
C21 P2 C33 101.99(19) . . ?
C27 P2 C33 97.59(18) . . ?
C21 P2 Ru1 108.24(14) . . ?
C27 P2 Ru1 124.27(13) . . ?
C33 P2 Ru1 117.77(13) . . ?
C1 N1 Ru1 117.9(3) . . ?
C1 N1 H1 116(4) . . ?
Ru1 N1 H1 98(4) . . ?
C1 N1 H2 112(3) . . ?
Ru1 N1 H2 105(3) . . ?
H1 N1 H2 106(5) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 N1 119.6(4) . . ?
C6 C1 N1 119.0(4) . . ?
C1 C2 C3 118.6(5) . . ?
C1 C2 H2A 120.7 . . ?
C3 C2 H2A 120.7 . . ?
C4 C3 C2 120.8(5) . . ?
C4 C3 H3A 119.6 . . ?
C2 C3 H3A 119.6 . . ?
C3 C4 C5 120.5(5) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C1 C6 C5 118.0(4) . . ?
C1 C6 P1 115.4(3) . . ?
C5 C6 P1 126.5(4) . . ?
C8 C7 C12 118.1(4) . . ?
C8 C7 P1 120.1(3) . . ?
C12 C7 P1 121.8(4) . . ?
C7 C8 C9 120.8(5) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C8 119.3(5) . . ?
C10 C9 H9A 120.3 . . ?
C8 C9 H9A 120.3 . . ?
C9 C10 C11 121.4(5) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
C10 C11 C12 119.5(5) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C11 C12 C7 121.0(5) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C18 C13 C14 118.1(4) . . ?
C18 C13 P1 119.0(3) . . ?
C14 C13 P1 122.8(4) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14A 119.7 . . ?
C13 C14 H14A 119.7 . . ?
C16 C15 C14 120.9(5) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 119.0(5) . . ?
C15 C16 H16A 120.5 . . ?
C17 C16 H16A 120.5 . . ?
C16 C17 C18 121.0(5) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C13 C18 C17 120.3(5) . . ?
C13 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C26 C21 C22 118.0(4) . . ?
C26 C21 P2 120.3(3) . . ?
C22 C21 P2 121.1(3) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 119.8(5) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.4(5) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C21 C26 C25 120.3(5) . . ?
C21 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C28 C27 C32 119.0(4) . . ?
C28 C27 P2 117.8(3) . . ?
C32 C27 P2 122.8(3) . . ?
C27 C28 C29 120.4(4) . . ?
C27 C28 H28A 119.8 . . ?
C29 C28 H28A 119.8 . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
C31 C32 C27 120.1(4) . . ?
C31 C32 H32A 119.9 . . ?
C27 C32 H32A 119.9 . . ?
C34 C33 C38 118.5(4) . . ?
C34 C33 P2 119.8(3) . . ?
C38 C33 P2 121.5(3) . . ?
C35 C34 C33 121.7(4) . . ?
C35 C34 H34A 119.1 . . ?
C33 C34 H34A 119.1 . . ?
C34 C35 C36 119.9(4) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C37 C36 C35 118.8(4) . . ?
C37 C36 H36A 120.6 . . ?
C35 C36 H36A 120.6 . . ?
C36 C37 C38 121.7(4) . . ?
C36 C37 H37A 119.1 . . ?
C38 C37 H37A 119.1 . . ?
C37 C38 C33 119.3(4) . . ?
C37 C38 H38A 120.4 . . ?
C33 C38 H38A 120.4 . . ?
Cl5 C41 Cl4 110.7(9) . . ?
Cl5 C41 Cl6 110.3(9) . . ?
Cl4 C41 Cl6 109.4(9) . . ?
Cl5 C41 H41A 108.8 . . ?
Cl4 C41 H41A 108.8 . . ?
Cl6 C41 H41A 108.8 . . ?
Cl4A C41A Cl5A 112(4) . . ?
Cl4A C41A Cl6A 109(3) . . ?
Cl5A C41A Cl6A 105(3) . . ?
Cl4A C41A H41B 110.1 . . ?
Cl5A C41A H41B 110.1 . . ?
Cl6A C41A H41B 110.1 . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        62.07
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_fxl-140423
_database_code_depnum_ccdc_archive 'CCDC 1443567'
_audit_update_record             
;
2015-12-20 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C87 H79 N2 P4 Ru2'
_chemical_formula_weight         1478.54

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'
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

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                   18.146(3)
_cell_length_b                   23.863(2)
_cell_length_c                   18.672(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.597(17)
_cell_angle_gamma                90.00
_cell_volume                     7165.2(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    906
_cell_measurement_theta_min      3.3370
_cell_measurement_theta_max      18.3820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3052
_exptl_absorpt_coefficient_mu    0.559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8074
_exptl_absorpt_correction_T_max  0.9726
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35010
_diffrn_reflns_av_R_equivalents  0.1611
_diffrn_reflns_av_sigmaI/netI    0.2220
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         25.00
_reflns_number_total             12600
_reflns_number_gt                6638
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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)+(0.0000P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         12600
_refine_ls_number_parameters     869
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.0813
_refine_ls_wR_factor_ref         0.1325
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_restrained_S_all      0.912
_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
Ru1 Ru 0.32263(4) 0.21700(3) 0.15788(4) 0.02072(17) Uani 1 1 d . . .
Ru2 Ru 0.46165(4) 0.23703(3) 0.13811(3) 0.01961(17) Uani 1 1 d . . .
H3 H 0.555(4) 0.263(3) 0.195(3) 0.024 Uiso 1 1 d . . .
H4 H 0.354(4) 0.212(3) 0.085(3) 0.024 Uiso 1 1 d . . .
H5 H 0.236(4) 0.262(3) 0.125(3) 0.024 Uiso 1 1 d . . .
H6 H 0.244(4) 0.250(3) 0.094(3) 0.024 Uiso 1 1 d . . .
P1 P 0.33223(13) 0.22089(9) 0.28596(11) 0.0244(5) Uani 1 1 d . . .
P2 P 0.24714(13) 0.13738(9) 0.10614(12) 0.0234(5) Uani 1 1 d . . .
P3 P 0.44025(13) 0.30731(9) 0.05353(11) 0.0217(5) Uani 1 1 d . . .
P4 P 0.51574(13) 0.17375(9) 0.08541(11) 0.0222(5) Uani 1 1 d . . .
N1 N 0.4411(4) 0.1819(3) 0.2201(4) 0.0231(17) Uani 1 1 d . . .
H1 H 0.456(5) 0.154(3) 0.217(4) 0.028 Uiso 1 1 d . . .
N2 N 0.4032(4) 0.2904(3) 0.1871(3) 0.0252(18) Uani 1 1 d . . .
H2 H 0.422(4) 0.293(3) 0.233(4) 0.030 Uiso 1 1 d . . .
C1 C 0.4848(5) 0.1861(3) 0.3058(4) 0.0181(18) Uani 1 1 d . . .
C2 C 0.5673(5) 0.1693(3) 0.3494(4) 0.027(2) Uani 1 1 d . . .
H2A H 0.5964 0.1556 0.3218 0.032 Uiso 1 1 calc R . .
C3 C 0.6069(5) 0.1723(3) 0.4329(4) 0.030(2) Uani 1 1 d . . .
H3A H 0.6636 0.1614 0.4621 0.036 Uiso 1 1 calc R . .
C4 C 0.5653(5) 0.1910(3) 0.4747(4) 0.030(2) Uani 1 1 d . . .
H4A H 0.5929 0.1921 0.5321 0.036 Uiso 1 1 calc R . .
C5 C 0.4842(5) 0.2077(3) 0.4324(4) 0.028(2) Uani 1 1 d . . .
H5A H 0.4559 0.2208 0.4611 0.034 Uiso 1 1 calc R . .
C6 C 0.4418(5) 0.2060(3) 0.3476(4) 0.0229(19) Uani 1 1 d . . .
C7 C 0.3132(5) 0.2900(3) 0.3167(4) 0.027(2) Uani 1 1 d . . .
C8 C 0.3766(6) 0.3220(3) 0.3762(4) 0.035(2) Uani 1 1 d . . .
H8A H 0.4314 0.3072 0.4039 0.042 Uiso 1 1 calc R . .
C9 C 0.3597(6) 0.3757(4) 0.3953(5) 0.049(3) Uani 1 1 d . . .
H9A H 0.4029 0.3970 0.4363 0.059 Uiso 1 1 calc R . .
C10 C 0.2821(6) 0.3974(4) 0.3555(5) 0.047(3) Uani 1 1 d . . .
H10A H 0.2711 0.4338 0.3689 0.056 Uiso 1 1 calc R . .
C11 C 0.2184(5) 0.3668(4) 0.2951(5) 0.038(2) Uani 1 1 d . . .
H11A H 0.1638 0.3819 0.2676 0.046 Uiso 1 1 calc R . .
C12 C 0.2350(6) 0.3149(4) 0.2758(5) 0.041(2) Uani 1 1 d . . .
H12A H 0.1918 0.2950 0.2329 0.049 Uiso 1 1 calc R . .
C13 C 0.2840(5) 0.1724(4) 0.3294(4) 0.031(2) Uani 1 1 d . . .
C14 C 0.2046(6) 0.1833(4) 0.3220(5) 0.043(2) Uani 1 1 d . . .
H14A H 0.1768 0.2173 0.2981 0.052 Uiso 1 1 calc R . .
C15 C 0.1665(6) 0.1439(5) 0.3499(6) 0.056(3) Uani 1 1 d . . .
H15A H 0.1126 0.1509 0.3444 0.067 Uiso 1 1 calc R . .
C16 C 0.2066(7) 0.0962(5) 0.3846(6) 0.062(3) Uani 1 1 d . . .
H16A H 0.1810 0.0704 0.4048 0.074 Uiso 1 1 calc R . .
C17 C 0.2832(7) 0.0837(4) 0.3915(5) 0.054(3) Uani 1 1 d . . .
H17A H 0.3096 0.0491 0.4146 0.065 Uiso 1 1 calc R . .
C18 C 0.3221(6) 0.1228(4) 0.3639(4) 0.041(3) Uani 1 1 d . . .
H18A H 0.3757 0.1148 0.3693 0.049 Uiso 1 1 calc R . .
C21 C 0.1669(5) 0.1174(3) 0.1350(4) 0.027(2) Uani 1 1 d . . .
C22 C 0.1019(5) 0.1546(4) 0.1151(5) 0.042(2) Uani 1 1 d . . .
H22A H 0.1047 0.1905 0.0945 0.051 Uiso 1 1 calc R . .
C23 C 0.0326(6) 0.1406(5) 0.1246(6) 0.060(3) Uani 1 1 d . . .
H23A H -0.0116 0.1668 0.1096 0.072 Uiso 1 1 calc R . .
C24 C 0.0274(6) 0.0898(5) 0.1554(6) 0.063(3) Uani 1 1 d . . .
H24A H -0.0202 0.0805 0.1616 0.076 Uiso 1 1 calc R . .
C25 C 0.0916(6) 0.0524(4) 0.1773(5) 0.047(3) Uani 1 1 d . . .
H25A H 0.0894 0.0171 0.1999 0.057 Uiso 1 1 calc R . .
C26 C 0.1606(5) 0.0665(4) 0.1662(5) 0.042(3) Uani 1 1 d . . .
H26A H 0.2044 0.0400 0.1806 0.050 Uiso 1 1 calc R . .
C27 C 0.3062(4) 0.0721(3) 0.1221(4) 0.0186(18) Uani 1 1 d . . .
C28 C 0.3508(5) 0.0507(3) 0.1996(4) 0.025(2) Uani 1 1 d . . .
H28A H 0.3516 0.0706 0.2440 0.030 Uiso 1 1 calc R . .
C29 C 0.3944(5) 0.0005(4) 0.2130(5) 0.037(2) Uani 1 1 d . . .
H29A H 0.4235 -0.0141 0.2663 0.044 Uiso 1 1 calc R . .
C30 C 0.3955(5) -0.0277(3) 0.1500(5) 0.031(2) Uani 1 1 d . . .
H30A H 0.4241 -0.0624 0.1592 0.037 Uiso 1 1 calc R . .
C31 C 0.3552(5) -0.0058(4) 0.0731(5) 0.036(2) Uani 1 1 d . . .
H31A H 0.3581 -0.0245 0.0295 0.043 Uiso 1 1 calc R . .
C32 C 0.3104(5) 0.0432(3) 0.0595(5) 0.028(2) Uani 1 1 d . . .
H32A H 0.2818 0.0576 0.0061 0.034 Uiso 1 1 calc R . .
C33 C 0.1761(5) 0.1353(3) -0.0035(4) 0.027(2) Uani 1 1 d . . .
C34 C 0.1692(5) 0.1793(3) -0.0544(4) 0.026(2) Uani 1 1 d . . .
H34A H 0.2037 0.2113 -0.0337 0.032 Uiso 1 1 calc R . .
C35 C 0.1113(5) 0.1767(4) -0.1367(4) 0.036(2) Uani 1 1 d . . .
H35A H 0.1061 0.2073 -0.1712 0.043 Uiso 1 1 calc R . .
C36 C 0.0627(5) 0.1305(4) -0.1673(5) 0.033(2) Uani 1 1 d . . .
H36A H 0.0250 0.1285 -0.2234 0.040 Uiso 1 1 calc R . .
C37 C 0.0684(5) 0.0864(4) -0.1165(5) 0.041(2) Uani 1 1 d . . .
H37A H 0.0342 0.0542 -0.1374 0.049 Uiso 1 1 calc R . .
C38 C 0.1238(5) 0.0896(4) -0.0360(4) 0.031(2) Uani 1 1 d . . .
H38A H 0.1264 0.0597 -0.0014 0.038 Uiso 1 1 calc R . .
C41 C 0.5190(5) 0.3600(3) 0.0622(4) 0.025(2) Uani 1 1 d . . .
C42 C 0.5084(5) 0.3947(4) -0.0010(4) 0.034(2) Uani 1 1 d . . .
H42A H 0.4617 0.3896 -0.0525 0.041 Uiso 1 1 calc R . .
C43 C 0.5651(6) 0.4369(4) 0.0099(5) 0.050(3) Uani 1 1 d . . .
H43A H 0.5570 0.4604 -0.0342 0.060 Uiso 1 1 calc R . .
C44 C 0.6330(6) 0.4451(4) 0.0840(5) 0.056(3) Uani 1 1 d . . .
H44A H 0.6719 0.4739 0.0908 0.067 Uiso 1 1 calc R . .
C45 C 0.6443(6) 0.4117(4) 0.1476(5) 0.048(3) Uani 1 1 d . . .
H45A H 0.6901 0.4181 0.1994 0.058 Uiso 1 1 calc R . .
C46 C 0.5890(5) 0.3685(4) 0.1366(4) 0.032(2) Uani 1 1 d . . .
H46A H 0.5990 0.3442 0.1805 0.038 Uiso 1 1 calc R . .
C47 C 0.3878(5) 0.2920(3) -0.0540(4) 0.026(2) Uani 1 1 d . . .
C48 C 0.4339(5) 0.2763(3) -0.0934(4) 0.028(2) Uani 1 1 d . . .
H48A H 0.4926 0.2808 -0.0667 0.034 Uiso 1 1 calc R . .
C49 C 0.3955(6) 0.2545(4) -0.1705(4) 0.040(2) Uani 1 1 d . . .
H49A H 0.4280 0.2435 -0.1961 0.048 Uiso 1 1 calc R . .
C50 C 0.3120(6) 0.2488(4) -0.2099(5) 0.046(3) Uani 1 1 d . . .
H50A H 0.2863 0.2332 -0.2627 0.055 Uiso 1 1 calc R . .
C51 C 0.2624(6) 0.2655(4) -0.1744(5) 0.041(2) Uani 1 1 d . . .
H51A H 0.2036 0.2622 -0.2024 0.049 Uiso 1 1 calc R . .
C52 C 0.3024(5) 0.2870(3) -0.0970(4) 0.032(2) Uani 1 1 d . . .
H52A H 0.2696 0.2989 -0.0722 0.039 Uiso 1 1 calc R . .
C53 C 0.3677(5) 0.3411(3) 0.1444(4) 0.0223(19) Uani 1 1 d . . .
C54 C 0.3288(5) 0.3803(3) 0.1724(5) 0.030(2) Uani 1 1 d . . .
H54A H 0.3288 0.3743 0.2227 0.037 Uiso 1 1 calc R . .
C55 C 0.2907(5) 0.4274(4) 0.1272(5) 0.045(3) Uani 1 1 d . . .
H55A H 0.2639 0.4531 0.1464 0.054 Uiso 1 1 calc R . .
C56 C 0.2910(5) 0.4376(4) 0.0551(5) 0.037(2) Uiso 1 1 d . . .
H56A H 0.2635 0.4696 0.0239 0.044 Uiso 1 1 calc R . .
C57 C 0.3313(5) 0.4012(3) 0.0281(5) 0.034(2) Uani 1 1 d . . .
H57A H 0.3327 0.4089 -0.0212 0.041 Uiso 1 1 calc R . .
C58 C 0.3708(5) 0.3527(3) 0.0722(4) 0.0219(19) Uani 1 1 d . . .
C61 C 0.5890(5) 0.1974(3) 0.0476(4) 0.027(2) Uani 1 1 d . . .
C62 C 0.5970(5) 0.1736(4) -0.0158(5) 0.039(2) Uani 1 1 d . . .
H62A H 0.5640 0.1420 -0.0428 0.047 Uiso 1 1 calc R . .
C63 C 0.6518(6) 0.1948(5) -0.0406(5) 0.056(3) Uani 1 1 d . . .
H63A H 0.6550 0.1777 -0.0850 0.067 Uiso 1 1 calc R . .
C64 C 0.7022(6) 0.2398(5) -0.0033(5) 0.053(3) Uani 1 1 d . . .
H64A H 0.7406 0.2533 -0.0207 0.064 Uiso 1 1 calc R . .
C65 C 0.6955(5) 0.2652(4) 0.0605(5) 0.044(2) Uani 1 1 d . . .
H65A H 0.7287 0.2969 0.0869 0.053 Uiso 1 1 calc R . .
C66 C 0.6395(5) 0.2437(4) 0.0854(4) 0.033(2) Uani 1 1 d . . .
H66A H 0.6356 0.2610 0.1293 0.040 Uiso 1 1 calc R . .
C67 C 0.4466(5) 0.1277(3) 0.0014(4) 0.024(2) Uani 1 1 d . . .
C68 C 0.3651(5) 0.1449(3) -0.0493(4) 0.030(2) Uani 1 1 d . . .
H68A H 0.3455 0.1791 -0.0383 0.035 Uiso 1 1 calc R . .
C69 C 0.3127(5) 0.1132(3) -0.1150(4) 0.032(2) Uani 1 1 d . . .
H69A H 0.2572 0.1252 -0.1482 0.039 Uiso 1 1 calc R . .
C70 C 0.3414(5) 0.0639(4) -0.1324(4) 0.036(2) Uani 1 1 d . . .
H70A H 0.3055 0.0420 -0.1778 0.043 Uiso 1 1 calc R . .
C71 C 0.4210(6) 0.0465(4) -0.0843(4) 0.039(2) Uani 1 1 d . . .
H71A H 0.4407 0.0128 -0.0965 0.047 Uiso 1 1 calc R . .
C72 C 0.4728(6) 0.0779(3) -0.0184(5) 0.040(3) Uani 1 1 d . . .
H72A H 0.5281 0.0653 0.0146 0.048 Uiso 1 1 calc R . .
C73 C 0.5808(5) 0.1213(3) 0.1616(4) 0.0215(19) Uani 1 1 d . . .
C74 C 0.6665(5) 0.1264(3) 0.2059(4) 0.031(2) Uani 1 1 d . . .
H74A H 0.6941 0.1543 0.1909 0.038 Uiso 1 1 calc R . .
C75 C 0.7130(5) 0.0921(4) 0.2713(4) 0.035(2) Uani 1 1 d . . .
H75A H 0.7714 0.0971 0.3022 0.042 Uiso 1 1 calc R . .
C76 C 0.6725(5) 0.0506(4) 0.2906(5) 0.035(2) Uani 1 1 d . . .
H76A H 0.7038 0.0269 0.3354 0.042 Uiso 1 1 calc R . .
C77 C 0.5886(5) 0.0425(3) 0.2472(4) 0.028(2) Uani 1 1 d . . .
H77A H 0.5621 0.0132 0.2612 0.033 Uiso 1 1 calc R . .
C78 C 0.5426(5) 0.0776(3) 0.1825(4) 0.027(2) Uani 1 1 d . . .
H78A H 0.4844 0.0719 0.1517 0.033 Uiso 1 1 calc R . .
C87 C 0.1880(7) -0.0956(5) -0.1229(7) 0.073(3) Uani 1 1 d U . .
H87A H 0.2226 -0.1094 -0.0701 0.088 Uiso 1 1 calc R . .
C88 C 0.1440(7) -0.1315(5) -0.1857(6) 0.072(2) Uani 1 1 d U . .
H88A H 0.1503 -0.1708 -0.1770 0.086 Uiso 1 1 calc R . .
C89 C 0.0914(7) -0.1113(5) -0.2604(6) 0.068(2) Uani 1 1 d U . .
H89A H 0.0601 -0.1362 -0.3036 0.082 Uiso 1 1 calc R . .
C90 C 0.0844(7) -0.0533(5) -0.2724(6) 0.067(2) Uani 1 1 d U . .
H90A H 0.0479 -0.0387 -0.3243 0.081 Uiso 1 1 calc R . .
C91 C 0.1283(7) -0.0181(5) -0.2119(6) 0.071(2) Uani 1 1 d U . .
H91A H 0.1232 0.0213 -0.2200 0.085 Uiso 1 1 calc R . .
C92 C 0.1808(7) -0.0399(5) -0.1382(6) 0.072(3) Uani 1 1 d U . .
H92A H 0.2137 -0.0149 -0.0957 0.086 Uiso 1 1 calc R . .
C81 C 0.9916(7) 0.3245(5) 0.2207(6) 0.083(3) Uani 1 1 d U . .
H81A H 1.0383 0.3053 0.2608 0.099 Uiso 1 1 calc R . .
C82 C 0.9458(8) 0.3596(5) 0.2424(7) 0.082(3) Uani 1 1 d U . .
H82A H 0.9612 0.3645 0.2980 0.098 Uiso 1 1 calc R . .
C83 C 0.8802(7) 0.3872(5) 0.1874(6) 0.077(3) Uani 1 1 d U . .
H83A H 0.8500 0.4120 0.2040 0.093 Uiso 1 1 calc R . .
C84 C 0.8569(8) 0.3800(5) 0.1090(7) 0.087(3) Uani 1 1 d U . .
H84A H 0.8121 0.4017 0.0704 0.105 Uiso 1 1 calc R . .
C85 C 0.8963(8) 0.3417(5) 0.0822(7) 0.083(3) Uani 1 1 d U . .
H85A H 0.8746 0.3325 0.0266 0.100 Uiso 1 1 calc R . .
C86 C 0.9694(7) 0.3176(5) 0.1410(6) 0.086(3) Uani 1 1 d U . .
H86A H 1.0037 0.2962 0.1253 0.104 Uiso 1 1 calc R . .
C93 C 0.4737(10) -0.0500(7) 0.4685(9) 0.123(4) Uani 1 1 d U . .
H93A H 0.4521 -0.0848 0.4422 0.148 Uiso 1 1 calc R . .
C94 C 0.4599(8) -0.0360(7) 0.5254(9) 0.100(4) Uani 1 1 d U . .
H94A H 0.4350 -0.0621 0.5460 0.120 Uiso 1 1 calc R . .
C95 C 0.4799(9) 0.0165(7) 0.5587(8) 0.117(4) Uani 1 1 d U . .
H95A H 0.4637 0.0294 0.5975 0.140 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
Ru1 N1 2.088(7) . ?
Ru1 N2 2.183(7) . ?
Ru1 P2 2.279(2) . ?
Ru1 P1 2.318(2) . ?
Ru1 Ru2 2.7551(10) . ?
Ru1 H4 1.71(5) . ?
Ru1 H5 1.77(7) . ?
Ru1 H6 1.58(7) . ?
Ru2 N2 2.117(6) . ?
Ru2 N1 2.178(7) . ?
Ru2 P3 2.211(2) . ?
Ru2 P4 2.260(2) . ?
Ru2 H3 1.65(6) . ?
Ru2 H4 1.84(6) . ?
P1 C6 1.812(7) . ?
P1 C7 1.831(8) . ?
P1 C13 1.849(8) . ?
P2 C21 1.835(8) . ?
P2 C27 1.837(8) . ?
P2 C33 1.846(8) . ?
P3 C58 1.814(8) . ?
P3 C47 1.816(7) . ?
P3 C41 1.853(8) . ?
P4 C67 1.849(8) . ?
P4 C73 1.852(7) . ?
P4 C61 1.859(8) . ?
N1 C1 1.422(9) . ?
N1 H1 0.74(7) . ?
N2 C53 1.427(9) . ?
N2 H2 0.76(6) . ?
C1 C2 1.392(9) . ?
C1 C6 1.417(9) . ?
C2 C3 1.383(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.387(10) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.405(9) . ?
C5 H5A 0.9500 . ?
C7 C12 1.395(10) . ?
C7 C8 1.398(10) . ?
C8 C9 1.402(11) . ?
C8 H8A 0.9500 . ?
C9 C10 1.355(11) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.362(11) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.373(11) . ?
C13 C14 1.406(11) . ?
C14 C15 1.402(11) . ?
C14 H14A 0.9500 . ?
C15 C16 1.344(13) . ?
C15 H15A 0.9500 . ?
C16 C17 1.368(13) . ?
C16 H16A 0.9500 . ?
C17 C18 1.403(11) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C26 1.374(11) . ?
C21 C22 1.382(11) . ?
C22 C23 1.390(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.364(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.372(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.402(11) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(9) . ?
C27 C32 1.387(9) . ?
C28 C29 1.393(10) . ?
C28 H28A 0.9500 . ?
C29 C30 1.364(10) . ?
C29 H29A 0.9500 . ?
C30 C31 1.377(10) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(10) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.383(10) . ?
C33 C38 1.387(10) . ?
C34 C35 1.404(9) . ?
C34 H34A 0.9500 . ?
C35 C36 1.360(11) . ?
C35 H35A 0.9500 . ?
C36 C37 1.389(11) . ?
C36 H36A 0.9500 . ?
C37 C38 1.369(9) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 C42 1.380(9) . ?
C41 C46 1.397(9) . ?
C42 C43 1.387(11) . ?
C42 H42A 0.9500 . ?
C43 C44 1.375(11) . ?
C43 H43A 0.9500 . ?
C44 C45 1.364(11) . ?
C44 H44A 0.9500 . ?
C45 C46 1.387(10) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C47 C52 1.382(10) . ?
C47 C48 1.398(10) . ?
C48 C49 1.378(9) . ?
C48 H48A 0.9500 . ?
C49 C50 1.351(11) . ?
C49 H49A 0.9500 . ?
C50 C51 1.401(11) . ?
C50 H50A 0.9500 . ?
C51 C52 1.380(10) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.402(9) . ?
C53 C54 1.410(10) . ?
C54 C55 1.384(10) . ?
C54 H54A 0.9500 . ?
C55 C56 1.371(10) . ?
C55 H55A 0.9500 . ?
C56 C57 1.372(10) . ?
C56 H56A 0.9500 . ?
C57 C58 1.409(10) . ?
C57 H57A 0.9500 . ?
C61 C62 1.380(10) . ?
C61 C66 1.400(10) . ?
C62 C63 1.372(11) . ?
C62 H62A 0.9500 . ?
C63 C64 1.374(12) . ?
C63 H63A 0.9500 . ?
C64 C65 1.393(11) . ?
C64 H64A 0.9500 . ?
C65 C66 1.394(10) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C67 C72 1.391(10) . ?
C67 C68 1.398(10) . ?
C68 C69 1.379(9) . ?
C68 H68A 0.9500 . ?
C69 C70 1.385(11) . ?
C69 H69A 0.9500 . ?
C70 C71 1.366(11) . ?
C70 H70A 0.9500 . ?
C71 C72 1.374(10) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C74 1.388(10) . ?
C73 C78 1.402(10) . ?
C74 C75 1.386(10) . ?
C74 H74A 0.9500 . ?
C75 C76 1.378(11) . ?
C75 H75A 0.9500 . ?
C76 C77 1.367(10) . ?
C76 H76A 0.9500 . ?
C77 C78 1.387(9) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C87 C92 1.351(14) . ?
C87 C88 1.371(13) . ?
C87 H87A 0.9500 . ?
C88 C89 1.362(13) . ?
C88 H88A 0.9500 . ?
C89 C90 1.398(14) . ?
C89 H89A 0.9500 . ?
C90 C91 1.335(12) . ?
C90 H90A 0.9500 . ?
C91 C92 1.363(13) . ?
C91 H91A 0.9500 . ?
C92 H92A 0.9500 . ?
C81 C86 1.360(12) . ?
C81 C82 1.366(15) . ?
C81 H81A 0.9500 . ?
C82 C83 1.331(14) . ?
C82 H82A 0.9500 . ?
C83 C84 1.334(12) . ?
C83 H83A 0.9500 . ?
C84 C85 1.388(14) . ?
C84 H84A 0.9500 . ?
C85 C86 1.396(14) . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C93 C94 1.245(16) . ?
C93 C95 1.416(19) 3_656 ?
C93 H93A 0.9500 . ?
C94 C95 1.370(17) . ?
C94 H94A 0.9500 . ?
C95 C93 1.416(19) 3_656 ?
C95 H95A 0.9500 . ?

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 77.6(3) . . ?
N1 Ru1 P2 99.41(19) . . ?
N2 Ru1 P2 167.54(16) . . ?
N1 Ru1 P1 82.88(18) . . ?
N2 Ru1 P1 89.35(15) . . ?
P2 Ru1 P1 102.35(8) . . ?
N1 Ru1 Ru2 51.20(19) . . ?
N2 Ru1 Ru2 49.10(17) . . ?
P2 Ru1 Ru2 119.72(6) . . ?
P1 Ru1 Ru2 119.70(6) . . ?
N1 Ru1 H4 77.2(19) . . ?
N2 Ru1 H4 80(2) . . ?
P2 Ru1 H4 88(2) . . ?
P1 Ru1 H4 159.0(19) . . ?
Ru2 Ru1 H4 40.7(19) . . ?
N1 Ru1 H5 163(2) . . ?
N2 Ru1 H5 89(2) . . ?
P2 Ru1 H5 96(2) . . ?
P1 Ru1 H5 87.8(17) . . ?
Ru2 Ru1 H5 125(2) . . ?
H4 Ru1 H5 110(3) . . ?
N1 Ru1 H6 163(2) . . ?
N2 Ru1 H6 93(3) . . ?
P2 Ru1 H6 87(2) . . ?
P1 Ru1 H6 112(2) . . ?
Ru2 Ru1 H6 112(2) . . ?
H4 Ru1 H6 87(3) . . ?
H5 Ru1 H6 24(2) . . ?
N2 Ru2 N1 77.1(2) . . ?
N2 Ru2 P3 83.96(18) . . ?
N1 Ru2 P3 158.39(18) . . ?
N2 Ru2 P4 174.68(19) . . ?
N1 Ru2 P4 98.79(16) . . ?
P3 Ru2 P4 99.43(8) . . ?
N2 Ru2 Ru1 51.22(18) . . ?
N1 Ru2 Ru1 48.36(18) . . ?
P3 Ru2 Ru1 111.01(6) . . ?
P4 Ru2 Ru1 123.48(6) . . ?
N2 Ru2 H3 94(2) . . ?
N1 Ru2 H3 103.9(19) . . ?
P3 Ru2 H3 87(2) . . ?
P4 Ru2 H3 90(2) . . ?
Ru1 Ru2 H3 135.5(18) . . ?
N2 Ru2 H4 79.2(18) . . ?
N1 Ru2 H4 72.5(17) . . ?
P3 Ru2 H4 94.0(18) . . ?
P4 Ru2 H4 96.4(18) . . ?
Ru1 Ru2 H4 37.4(16) . . ?
H3 Ru2 H4 173(3) . . ?
C6 P1 C7 106.7(4) . . ?
C6 P1 C13 101.6(4) . . ?
C7 P1 C13 103.3(3) . . ?
C6 P1 Ru1 100.6(2) . . ?
C7 P1 Ru1 115.1(2) . . ?
C13 P1 Ru1 127.1(3) . . ?
C21 P2 C27 102.4(4) . . ?
C21 P2 C33 94.4(3) . . ?
C27 P2 C33 102.3(3) . . ?
C21 P2 Ru1 119.7(3) . . ?
C27 P2 Ru1 116.6(2) . . ?
C33 P2 Ru1 117.8(3) . . ?
C58 P3 C47 106.1(3) . . ?
C58 P3 C41 98.9(3) . . ?
C47 P3 C41 102.8(3) . . ?
C58 P3 Ru2 102.9(2) . . ?
C47 P3 Ru2 117.8(3) . . ?
C41 P3 Ru2 125.4(2) . . ?
C67 P4 C73 100.9(3) . . ?
C67 P4 C61 100.5(3) . . ?
C73 P4 C61 100.6(3) . . ?
C67 P4 Ru2 120.4(3) . . ?
C73 P4 Ru2 111.6(2) . . ?
C61 P4 Ru2 119.6(3) . . ?
C1 N1 Ru1 119.4(5) . . ?
C1 N1 Ru2 124.1(5) . . ?
Ru1 N1 Ru2 80.4(2) . . ?
C1 N1 H1 97(6) . . ?
Ru1 N1 H1 130(6) . . ?
Ru2 N1 H1 108(6) . . ?
C53 N2 Ru2 117.1(5) . . ?
C53 N2 Ru1 117.6(5) . . ?
Ru2 N2 Ru1 79.7(2) . . ?
C53 N2 H2 114(6) . . ?
Ru2 N2 H2 119(6) . . ?
Ru1 N2 H2 105(6) . . ?
C2 C1 C6 119.5(6) . . ?
C2 C1 N1 121.7(7) . . ?
C6 C1 N1 118.7(7) . . ?
C3 C2 C1 120.0(7) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 H3A 119.4 . . ?
C4 C3 H3A 119.4 . . ?
C5 C4 C3 119.4(7) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 121.5(7) . . ?
C4 C5 H5A 119.3 . . ?
C6 C5 H5A 119.3 . . ?
C5 C6 C1 118.5(7) . . ?
C5 C6 P1 125.2(6) . . ?
C1 C6 P1 116.0(5) . . ?
C12 C7 C8 117.1(8) . . ?
C12 C7 P1 120.3(6) . . ?
C8 C7 P1 122.4(7) . . ?
C7 C8 C9 120.3(9) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C10 C9 C8 120.4(9) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 120.4(9) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 119.3(9) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C7 122.5(9) . . ?
C11 C12 H12A 118.8 . . ?
C7 C12 H12A 118.8 . . ?
C18 C13 C14 118.3(8) . . ?
C18 C13 P1 120.6(7) . . ?
C14 C13 P1 120.9(7) . . ?
C15 C14 C13 120.0(9) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 119.7(10) . . ?
C16 C15 H15A 120.1 . . ?
C14 C15 H15A 120.1 . . ?
C15 C16 C17 122.1(10) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C16 C17 C18 118.7(10) . . ?
C16 C17 H17A 120.6 . . ?
C18 C17 H17A 120.6 . . ?
C13 C18 C17 121.1(9) . . ?
C13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C26 C21 C22 117.0(8) . . ?
C26 C21 P2 125.9(7) . . ?
C22 C21 P2 116.6(6) . . ?
C21 C22 C23 121.4(9) . . ?
C21 C22 H22A 119.3 . . ?
C23 C22 H22A 119.3 . . ?
C24 C23 C22 120.7(10) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C23 C24 C25 119.3(9) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C24 C25 C26 119.5(9) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C21 C26 C25 122.0(9) . . ?
C21 C26 H26A 119.0 . . ?
C25 C26 H26A 119.0 . . ?
C28 C27 C32 117.6(7) . . ?
C28 C27 P2 119.7(6) . . ?
C32 C27 P2 122.7(6) . . ?
C27 C28 C29 120.8(7) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 120.2(8) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 119.9(8) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 119.8(8) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C27 121.6(8) . . ?
C31 C32 H32A 119.2 . . ?
C27 C32 H32A 119.2 . . ?
C34 C33 C38 118.0(7) . . ?
C34 C33 P2 122.5(6) . . ?
C38 C33 P2 119.5(6) . . ?
C33 C34 C35 120.2(8) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 120.4(8) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.9(8) . . ?
C35 C36 H36A 120.1 . . ?
C37 C36 H36A 120.1 . . ?
C38 C37 C36 119.4(8) . . ?
C38 C37 H37A 120.3 . . ?
C36 C37 H37A 120.3 . . ?
C37 C38 C33 122.1(8) . . ?
C37 C38 H38A 119.0 . . ?
C33 C38 H38A 119.0 . . ?
C42 C41 C46 117.8(8) . . ?
C42 C41 P3 122.4(6) . . ?
C46 C41 P3 119.7(6) . . ?
C41 C42 C43 120.7(8) . . ?
C41 C42 H42A 119.7 . . ?
C43 C42 H42A 119.7 . . ?
C44 C43 C42 120.6(8) . . ?
C44 C43 H43A 119.7 . . ?
C42 C43 H43A 119.7 . . ?
C45 C44 C43 119.8(9) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C44 C45 C46 119.9(8) . . ?
C44 C45 H45A 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C45 C46 C41 121.2(8) . . ?
C45 C46 H46A 119.4 . . ?
C41 C46 H46A 119.4 . . ?
C52 C47 C48 117.1(7) . . ?
C52 C47 P3 122.2(6) . . ?
C48 C47 P3 120.1(6) . . ?
C49 C48 C47 121.0(8) . . ?
C49 C48 H48A 119.5 . . ?
C47 C48 H48A 119.5 . . ?
C50 C49 C48 120.2(8) . . ?
C50 C49 H49A 119.9 . . ?
C48 C49 H49A 119.9 . . ?
C49 C50 C51 121.2(8) . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 H50A 119.4 . . ?
C52 C51 C50 117.5(8) . . ?
C52 C51 H51A 121.3 . . ?
C50 C51 H51A 121.3 . . ?
C51 C52 C47 123.0(8) . . ?
C51 C52 H52A 118.5 . . ?
C47 C52 H52A 118.5 . . ?
C58 C53 C54 118.3(7) . . ?
C58 C53 N2 119.7(7) . . ?
C54 C53 N2 122.0(7) . . ?
C55 C54 C53 120.5(7) . . ?
C55 C54 H54A 119.8 . . ?
C53 C54 H54A 119.8 . . ?
C56 C55 C54 121.0(8) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C55 C56 C57 119.7(8) . . ?
C55 C56 H56A 120.2 . . ?
C57 C56 H56A 120.2 . . ?
C56 C57 C58 121.1(7) . . ?
C56 C57 H57A 119.4 . . ?
C58 C57 H57A 119.4 . . ?
C53 C58 C57 119.3(7) . . ?
C53 C58 P3 114.0(6) . . ?
C57 C58 P3 126.0(6) . . ?
C62 C61 C66 116.9(8) . . ?
C62 C61 P4 125.4(7) . . ?
C66 C61 P4 117.7(6) . . ?
C63 C62 C61 121.2(9) . . ?
C63 C62 H62A 119.4 . . ?
C61 C62 H62A 119.4 . . ?
C62 C63 C64 122.2(9) . . ?
C62 C63 H63A 118.9 . . ?
C64 C63 H63A 118.9 . . ?
C63 C64 C65 118.2(9) . . ?
C63 C64 H64A 120.9 . . ?
C65 C64 H64A 120.9 . . ?
C64 C65 C66 119.4(9) . . ?
C64 C65 H65A 120.3 . . ?
C66 C65 H65A 120.3 . . ?
C65 C66 C61 122.0(8) . . ?
C65 C66 H66A 119.0 . . ?
C61 C66 H66A 119.0 . . ?
C72 C67 C68 117.1(7) . . ?
C72 C67 P4 123.5(6) . . ?
C68 C67 P4 119.2(6) . . ?
C69 C68 C67 121.2(8) . . ?
C69 C68 H68A 119.4 . . ?
C67 C68 H68A 119.4 . . ?
C68 C69 C70 119.7(8) . . ?
C68 C69 H69A 120.1 . . ?
C70 C69 H69A 120.1 . . ?
C71 C70 C69 120.1(8) . . ?
C71 C70 H70A 119.9 . . ?
C69 C70 H70A 119.9 . . ?
C70 C71 C72 120.0(8) . . ?
C70 C71 H71A 120.0 . . ?
C72 C71 H71A 120.0 . . ?
C71 C72 C67 121.8(8) . . ?
C71 C72 H72A 119.1 . . ?
C67 C72 H72A 119.1 . . ?
C74 C73 C78 117.5(7) . . ?
C74 C73 P4 122.5(6) . . ?
C78 C73 P4 119.7(6) . . ?
C75 C74 C73 122.0(8) . . ?
C75 C74 H74A 119.0 . . ?
C73 C74 H74A 119.0 . . ?
C76 C75 C74 118.3(8) . . ?
C76 C75 H75A 120.8 . . ?
C74 C75 H75A 120.8 . . ?
C77 C76 C75 122.0(7) . . ?
C77 C76 H76A 119.0 . . ?
C75 C76 H76A 119.0 . . ?
C76 C77 C78 119.1(8) . . ?
C76 C77 H77A 120.5 . . ?
C78 C77 H77A 120.5 . . ?
C77 C78 C73 121.1(8) . . ?
C77 C78 H78A 119.4 . . ?
C73 C78 H78A 119.4 . . ?
C92 C87 C88 118.3(11) . . ?
C92 C87 H87A 120.9 . . ?
C88 C87 H87A 120.9 . . ?
C89 C88 C87 120.5(12) . . ?
C89 C88 H88A 119.8 . . ?
C87 C88 H88A 119.8 . . ?
C88 C89 C90 119.0(11) . . ?
C88 C89 H89A 120.5 . . ?
C90 C89 H89A 120.5 . . ?
C91 C90 C89 120.7(11) . . ?
C91 C90 H90A 119.6 . . ?
C89 C90 H90A 119.6 . . ?
C90 C91 C92 118.6(12) . . ?
C90 C91 H91A 120.7 . . ?
C92 C91 H91A 120.7 . . ?
C87 C92 C91 122.8(11) . . ?
C87 C92 H92A 118.6 . . ?
C91 C92 H92A 118.6 . . ?
C86 C81 C82 119.1(12) . . ?
C86 C81 H81A 120.4 . . ?
C82 C81 H81A 120.4 . . ?
C83 C82 C81 121.6(12) . . ?
C83 C82 H82A 119.2 . . ?
C81 C82 H82A 119.2 . . ?
C82 C83 C84 119.9(13) . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C83 C84 C85 121.7(12) . . ?
C83 C84 H84A 119.2 . . ?
C85 C84 H84A 119.2 . . ?
C84 C85 C86 116.7(11) . . ?
C84 C85 H85A 121.6 . . ?
C86 C85 H85A 121.6 . . ?
C81 C86 C85 120.1(12) . . ?
C81 C86 H86A 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C94 C93 C95 122.8(17) . 3_656 ?
C94 C93 H93A 118.6 . . ?
C95 C93 H93A 118.6 3_656 . ?
C93 C94 C95 121.3(16) . . ?
C93 C94 H94A 119.4 . . ?
C95 C94 H94A 119.4 . . ?
C94 C95 C93 115.4(15) . 3_656 ?
C94 C95 H95A 122.3 . . ?
C93 C95 H95A 122.3 3_656 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.687
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_zcy-130605b
_database_code_depnum_ccdc_archive 'CCDC 1443568'
_audit_update_record             
;
2015-12-20 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H31 Cl N2 O P2 Ru'
_chemical_formula_weight         718.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 '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

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                   9.6626(2)
_cell_length_b                   18.7669(3)
_cell_length_c                   17.4652(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.018(2)
_cell_angle_gamma                90.00
_cell_volume                     3165.12(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5496
_cell_measurement_theta_min      3.2590
_cell_measurement_theta_max      27.5180

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1464
_exptl_absorpt_coefficient_mu    0.715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8416
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13584
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6060
_reflns_number_gt                5312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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)+(0.0210P)²+1.8738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6060
_refine_ls_number_parameters     405
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0619
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Ru1 Ru 0.459279(19) 0.084764(9) 0.624692(11) 0.01335(6) Uani 1 1 d . . .
Cl1 Cl 0.37674(6) 0.11504(3) 0.49405(3) 0.01963(13) Uani 1 1 d . . .
P1 P 0.57906(6) 0.19044(3) 0.63508(3) 0.01509(13) Uani 1 1 d . . .
P2 P 0.53619(6) 0.02925(3) 0.73478(4) 0.01606(13) Uani 1 1 d . . .
N1 N 0.6432(2) 0.05169(10) 0.57622(11) 0.0181(4) Uani 1 1 d . . .
H1A H 0.6502 0.0076 0.5598 0.022 Uiso 1 1 calc R . .
N2 N 0.3775(2) -0.02076(11) 0.59805(12) 0.0189(5) Uani 1 1 d . . .
H2A H 0.292(4) -0.0174(17) 0.5828(19) 0.050(10) Uiso 1 1 d . . .
H2B H 0.419(3) -0.0349(15) 0.5595(18) 0.037(9) Uiso 1 1 d . . .
O1 O 0.20729(18) 0.15394(10) 0.68935(11) 0.0310(4) Uani 1 1 d . . .
C1 C 0.3005(2) 0.12455(13) 0.66482(14) 0.0190(5) Uani 1 1 d . . .
C11 C 0.7518(2) 0.09653(12) 0.56952(13) 0.0170(5) Uani 1 1 d . . .
C12 C 0.8810(3) 0.07533(14) 0.54035(14) 0.0238(6) Uani 1 1 d . . .
H12A H 0.8959 0.0267 0.5280 0.029 Uiso 1 1 calc R . .
C13 C 0.9850(3) 0.12419(15) 0.52971(15) 0.0286(6) Uani 1 1 d . . .
H13A H 1.0708 0.1086 0.5107 0.034 Uiso 1 1 calc R . .
C14 C 0.9666(3) 0.19622(15) 0.54630(15) 0.0284(6) Uani 1 1 d . . .
H14A H 1.0381 0.2297 0.5375 0.034 Uiso 1 1 calc R . .
C15 C 0.8436(3) 0.21801(14) 0.57547(14) 0.0230(6) Uani 1 1 d . . .
H15A H 0.8302 0.2671 0.5865 0.028 Uiso 1 1 calc R . .
C16 C 0.7377(2) 0.16951(13) 0.58929(13) 0.0180(5) Uani 1 1 d . . .
C17 C 0.5111(2) 0.27102(13) 0.58731(14) 0.0206(5) Uani 1 1 d . . .
C18 C 0.4499(4) 0.32546(16) 0.62713(19) 0.0492(9) Uani 1 1 d . . .
H18A H 0.4421 0.3218 0.6811 0.059 Uiso 1 1 calc R . .
C19 C 0.3995(5) 0.3855(2) 0.5889(2) 0.0712(13) Uani 1 1 d . . .
H19A H 0.3568 0.4223 0.6169 0.085 Uiso 1 1 calc R . .
C20 C 0.4107(4) 0.39213(17) 0.5114(2) 0.0480(9) Uani 1 1 d . . .
H20A H 0.3798 0.4343 0.4859 0.058 Uiso 1 1 calc R . .
C21 C 0.4667(3) 0.33788(15) 0.47105(17) 0.0348(7) Uani 1 1 d . . .
H21A H 0.4701 0.3412 0.4169 0.042 Uiso 1 1 calc R . .
C22 C 0.5187(3) 0.27772(14) 0.50820(15) 0.0280(6) Uani 1 1 d . . .
H22A H 0.5598 0.2409 0.4794 0.034 Uiso 1 1 calc R . .
C23 C 0.6218(2) 0.22302(12) 0.73156(13) 0.0163(5) Uani 1 1 d . . .
C24 C 0.7538(3) 0.24604(12) 0.75509(14) 0.0202(5) Uani 1 1 d . . .
H24A H 0.8258 0.2469 0.7194 0.024 Uiso 1 1 calc R . .
C25 C 0.7810(3) 0.26779(13) 0.83022(15) 0.0233(6) Uani 1 1 d . . .
H25A H 0.8715 0.2829 0.8458 0.028 Uiso 1 1 calc R . .
C26 C 0.6761(3) 0.26746(13) 0.88247(15) 0.0259(6) Uani 1 1 d . . .
H26A H 0.6948 0.2822 0.9338 0.031 Uiso 1 1 calc R . .
C27 C 0.5446(3) 0.24570(14) 0.85979(14) 0.0252(6) Uani 1 1 d . . .
H27A H 0.4724 0.2462 0.8953 0.030 Uiso 1 1 calc R . .
C28 C 0.5179(2) 0.22306(12) 0.78514(14) 0.0196(5) Uani 1 1 d . . .
H28A H 0.4274 0.2073 0.7702 0.023 Uiso 1 1 calc R . .
C31 C 0.3837(2) -0.07476(12) 0.65787(14) 0.0170(5) Uani 1 1 d . . .
C32 C 0.3202(3) -0.14067(13) 0.64692(15) 0.0239(6) Uani 1 1 d . . .
H32A H 0.2708 -0.1510 0.6003 0.029 Uiso 1 1 calc R . .
C33 C 0.3298(3) -0.19099(14) 0.70466(16) 0.0285(6) Uani 1 1 d . . .
H33A H 0.2872 -0.2362 0.6974 0.034 Uiso 1 1 calc R . .
C34 C 0.4011(3) -0.17610(14) 0.77302(16) 0.0298(6) Uani 1 1 d . . .
H34A H 0.4066 -0.2108 0.8126 0.036 Uiso 1 1 calc R . .
C35 C 0.4638(3) -0.11075(14) 0.78345(15) 0.0260(6) Uani 1 1 d . . .
H35A H 0.5126 -0.1007 0.8304 0.031 Uiso 1 1 calc R . .
C36 C 0.4565(2) -0.05906(13) 0.72571(14) 0.0186(5) Uani 1 1 d . . .
C37 C 0.4852(3) 0.05434(13) 0.83109(14) 0.0214(5) Uani 1 1 d . . .
C38 C 0.5756(3) 0.06428(16) 0.89330(15) 0.0333(7) Uani 1 1 d . . .
H38A H 0.6721 0.0577 0.8874 0.040 Uiso 1 1 calc R . .
C39 C 0.5271(4) 0.08377(17) 0.96438(17) 0.0458(8) Uani 1 1 d . . .
H39A H 0.5908 0.0910 1.0064 0.055 Uiso 1 1 calc R . .
C40 C 0.3887(4) 0.09259(17) 0.97417(17) 0.0450(8) Uani 1 1 d . . .
H40A H 0.3560 0.1062 1.0227 0.054 Uiso 1 1 calc R . .
C41 C 0.2961(3) 0.08169(17) 0.91317(18) 0.0437(8) Uani 1 1 d . . .
H41A H 0.1996 0.0871 0.9199 0.052 Uiso 1 1 calc R . .
C42 C 0.3443(3) 0.06283(15) 0.84205(16) 0.0318(6) Uani 1 1 d . . .
H42A H 0.2801 0.0556 0.8003 0.038 Uiso 1 1 calc R . .
C43 C 0.7218(2) 0.01152(12) 0.74164(14) 0.0186(5) Uani 1 1 d . . .
C44 C 0.8147(3) 0.06497(13) 0.76508(15) 0.0237(6) Uani 1 1 d . . .
H44A H 0.7805 0.1087 0.7842 0.028 Uiso 1 1 calc R . .
C45 C 0.9559(3) 0.05480(15) 0.76069(17) 0.0316(6) Uani 1 1 d . . .
H45A H 1.0180 0.0913 0.7773 0.038 Uiso 1 1 calc R . .
C46 C 1.0072(3) -0.00827(16) 0.73216(18) 0.0381(7) Uani 1 1 d . . .
H46A H 1.1043 -0.0152 0.7293 0.046 Uiso 1 1 calc R . .
C47 C 0.9170(3) -0.06087(16) 0.70793(19) 0.0384(7) Uani 1 1 d . . .
H47A H 0.9522 -0.1040 0.6877 0.046 Uiso 1 1 calc R . .
C48 C 0.7751(3) -0.05184(14) 0.71258(16) 0.0289(6) Uani 1 1 d . . .
H48A H 0.7140 -0.0888 0.6960 0.035 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
Ru1 C1 1.865(2) . ?
Ru1 N1 2.0894(19) . ?
Ru1 N2 2.176(2) . ?
Ru1 P2 2.2878(6) . ?
Ru1 P1 2.3001(6) . ?
Ru1 Cl1 2.4569(6) . ?
P1 C16 1.798(2) . ?
P1 C23 1.826(2) . ?
P1 C17 1.837(2) . ?
P2 C43 1.824(2) . ?
P2 C37 1.831(2) . ?
P2 C36 1.832(2) . ?
N1 C11 1.353(3) . ?
N1 H1A 0.8800 . ?
N2 C31 1.455(3) . ?
N2 H2A 0.86(3) . ?
N2 H2B 0.84(3) . ?
O1 C1 1.152(3) . ?
C11 C16 1.420(3) . ?
C11 C12 1.422(3) . ?
C12 C13 1.378(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.395(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.372(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15A 0.9500 . ?
C17 C18 1.381(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.389(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.368(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.361(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.388(4) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 C24 1.395(3) . ?
C23 C28 1.397(3) . ?
C24 C25 1.390(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.379(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.387(3) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
C31 C36 1.388(3) . ?
C31 C32 1.391(3) . ?
C32 C33 1.382(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.377(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(3) . ?
C35 H35A 0.9500 . ?
C37 C38 1.382(4) . ?
C37 C42 1.391(4) . ?
C38 C39 1.391(4) . ?
C38 H38A 0.9500 . ?
C39 C40 1.365(5) . ?
C39 H39A 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.388(4) . ?
C41 H41A 0.9500 . ?
C42 H42A 0.9500 . ?
C43 C44 1.398(3) . ?
C43 C48 1.398(3) . ?
C44 C45 1.382(4) . ?
C44 H44A 0.9500 . ?
C45 C46 1.383(4) . ?
C45 H45A 0.9500 . ?
C46 C47 1.374(4) . ?
C46 H46A 0.9500 . ?
C47 C48 1.386(4) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?

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
C1 Ru1 N1 173.62(9) . . ?
C1 Ru1 N2 98.48(10) . . ?
N1 Ru1 N2 87.16(8) . . ?
C1 Ru1 P2 96.53(8) . . ?
N1 Ru1 P2 87.11(6) . . ?
N2 Ru1 P2 82.53(6) . . ?
C1 Ru1 P1 92.49(7) . . ?
N1 Ru1 P1 81.68(6) . . ?
N2 Ru1 P1 168.31(6) . . ?
P2 Ru1 P1 100.30(2) . . ?
C1 Ru1 Cl1 90.69(8) . . ?
N1 Ru1 Cl1 86.86(6) . . ?
N2 Ru1 Cl1 84.74(6) . . ?
P2 Ru1 Cl1 166.16(2) . . ?
P1 Ru1 Cl1 91.14(2) . . ?
C16 P1 C23 108.36(11) . . ?
C16 P1 C17 105.93(11) . . ?
C23 P1 C17 102.06(11) . . ?
C16 P1 Ru1 102.20(8) . . ?
C23 P1 Ru1 117.28(8) . . ?
C17 P1 Ru1 120.21(8) . . ?
C43 P2 C37 106.39(12) . . ?
C43 P2 C36 104.47(11) . . ?
C37 P2 C36 100.74(11) . . ?
C43 P2 Ru1 115.33(8) . . ?
C37 P2 Ru1 124.41(8) . . ?
C36 P2 Ru1 102.49(8) . . ?
C11 N1 Ru1 121.56(15) . . ?
C11 N1 H1A 119.2 . . ?
Ru1 N1 H1A 119.2 . . ?
C31 N2 Ru1 118.35(16) . . ?
C31 N2 H2A 107(2) . . ?
Ru1 N2 H2A 110(2) . . ?
C31 N2 H2B 110(2) . . ?
Ru1 N2 H2B 106(2) . . ?
H2A N2 H2B 105(3) . . ?
O1 C1 Ru1 174.9(2) . . ?
N1 C11 C16 119.9(2) . . ?
N1 C11 C12 123.4(2) . . ?
C16 C11 C12 116.7(2) . . ?
C13 C12 C11 121.1(2) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 121.2(2) . . ?
C12 C13 H13A 119.4 . . ?
C14 C13 H13A 119.4 . . ?
C15 C14 C13 119.0(2) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15A 119.4 . . ?
C16 C15 H15A 119.4 . . ?
C15 C16 C11 120.7(2) . . ?
C15 C16 P1 125.16(19) . . ?
C11 C16 P1 114.15(17) . . ?
C18 C17 C22 118.1(2) . . ?
C18 C17 P1 122.2(2) . . ?
C22 C17 P1 119.65(19) . . ?
C17 C18 C19 120.5(3) . . ?
C17 C18 H18A 119.8 . . ?
C19 C18 H18A 119.8 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19A 119.6 . . ?
C18 C19 H19A 119.6 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20A 120.3 . . ?
C19 C20 H20A 120.3 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21A 119.6 . . ?
C22 C21 H21A 119.6 . . ?
C21 C22 C17 120.5(3) . . ?
C21 C22 H22A 119.8 . . ?
C17 C22 H22A 119.8 . . ?
C24 C23 C28 118.3(2) . . ?
C24 C23 P1 123.40(18) . . ?
C28 C23 P1 118.28(18) . . ?
C25 C24 C23 120.6(2) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C26 C25 C24 120.1(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0(2) . . ?
C26 C27 H27A 120.0 . . ?
C28 C27 H27A 120.0 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H28A 119.5 . . ?
C23 C28 H28A 119.5 . . ?
C36 C31 C32 120.9(2) . . ?
C36 C31 N2 118.1(2) . . ?
C32 C31 N2 120.9(2) . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 H32A 120.3 . . ?
C31 C32 H32A 120.4 . . ?
C32 C33 C34 120.6(2) . . ?
C32 C33 H33A 119.7 . . ?
C34 C33 H33A 119.7 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 120.7(3) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C31 C36 C35 118.6(2) . . ?
C31 C36 P2 117.68(18) . . ?
C35 C36 P2 123.7(2) . . ?
C38 C37 C42 118.1(2) . . ?
C38 C37 P2 125.0(2) . . ?
C42 C37 P2 116.9(2) . . ?
C37 C38 C39 120.9(3) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C40 C39 C38 120.4(3) . . ?
C40 C39 H39A 119.8 . . ?
C38 C39 H39A 119.8 . . ?
C39 C40 C41 119.7(3) . . ?
C39 C40 H40A 120.1 . . ?
C41 C40 H40A 120.1 . . ?
C40 C41 C42 120.0(3) . . ?
C40 C41 H41A 120.0 . . ?
C42 C41 H41A 120.0 . . ?
C41 C42 C37 120.9(3) . . ?
C41 C42 H42A 119.6 . . ?
C37 C42 H42A 119.6 . . ?
C44 C43 C48 118.4(2) . . ?
C44 C43 P2 120.55(18) . . ?
C48 C43 P2 120.34(19) . . ?
C45 C44 C43 120.6(2) . . ?
C45 C44 H44A 119.7 . . ?
C43 C44 H44A 119.7 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C47 C46 C45 119.6(3) . . ?
C47 C46 H46A 120.2 . . ?
C45 C46 H46A 120.2 . . ?
C46 C47 C48 120.8(3) . . ?
C46 C47 H47A 119.6 . . ?
C48 C47 H47A 119.6 . . ?
C47 C48 C43 120.2(3) . . ?
C47 C48 H48A 119.9 . . ?
C43 C48 H48A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.065
####################################################################### 
# 
# 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_fxl-140614
_database_code_depnum_ccdc_archive 'CCDC 1443569'
_audit_update_record             
;
2015-12-20 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H32 N2 O P2 Ru'
_chemical_formula_weight         683.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2594 0.8363 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 '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

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

_cell_length_a                   9.4756(5)
_cell_length_b                   12.3693(6)
_cell_length_c                   15.0544(8)
_cell_angle_alpha                102.681(4)
_cell_angle_beta                 104.014(5)
_cell_angle_gamma                106.027(5)
_cell_volume                     1565.89(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7108
_cell_measurement_theta_min      3.9440
_cell_measurement_theta_max      29.8570

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7851
_exptl_absorpt_correction_T_max  0.9392
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3415
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12060
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0489
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.43
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6152
_reflns_number_gt                5320
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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)+(0.0335P)²+0.1444P] 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         6152
_refine_ls_number_parameters     392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0780
_refine_ls_wR_factor_gt          0.0739
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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
Ru1 Ru 0.47518(2) 0.487266(15) 0.246584(14) 0.02001(7) Uani 1 1 d . . .
H1 H 0.625(2) 0.5211(18) 0.3457(16) 0.018(6) Uiso 1 1 d . . .
P1 P 0.43816(7) 0.66695(5) 0.29445(4) 0.02065(14) Uani 1 1 d . . .
P2 P 0.45693(7) 0.29382(5) 0.19305(4) 0.02048(14) Uani 1 1 d . . .
C01 C 0.6227(3) 0.5385(2) 0.1911(2) 0.0325(6) Uani 1 1 d . . .
O01 O 0.7243(3) 0.56638(17) 0.16001(18) 0.0553(6) Uani 1 1 d . . .
N1 N 0.2590(3) 0.46365(19) 0.12689(18) 0.0317(5) Uani 1 1 d . . .
H1A H 0.236(4) 0.401(3) 0.075(3) 0.063(11) Uiso 1 1 d . . .
H1B H 0.188(4) 0.443(2) 0.154(2) 0.042(9) Uiso 1 1 d . . .
N2 N 0.3226(2) 0.40917(18) 0.31475(18) 0.0277(5) Uani 1 1 d . . .
H2 H 0.299(3) 0.445(2) 0.3534(18) 0.014(7) Uiso 1 1 d . . .
C1 C 0.2561(3) 0.5714(2) 0.10491(18) 0.0245(5) Uani 1 1 d . . .
C2 C 0.1856(3) 0.5706(2) 0.01219(18) 0.0312(6) Uani 1 1 d . . .
H2B H 0.1348 0.4980 -0.0384 0.037 Uiso 1 1 calc R . .
C3 C 0.1895(3) 0.6757(3) -0.0060(2) 0.0366(6) Uani 1 1 d . . .
H3A H 0.1418 0.6754 -0.0694 0.044 Uiso 1 1 calc R . .
C4 C 0.2623(3) 0.7812(2) 0.0673(2) 0.0368(6) Uani 1 1 d . . .
H4A H 0.2637 0.8533 0.0544 0.044 Uiso 1 1 calc R . .
C5 C 0.3334(3) 0.7826(2) 0.1596(2) 0.0316(6) Uani 1 1 d . . .
H5A H 0.3832 0.8557 0.2098 0.038 Uiso 1 1 calc R . .
C6 C 0.3326(3) 0.6774(2) 0.17951(17) 0.0245(5) Uani 1 1 d . . .
C7 C 0.3058(3) 0.66755(18) 0.36482(17) 0.0223(5) Uani 1 1 d . . .
C8 C 0.1516(3) 0.6577(2) 0.3256(2) 0.0320(6) Uani 1 1 d . . .
H8A H 0.1137 0.6589 0.2614 0.038 Uiso 1 1 calc R . .
C9 C 0.0536(3) 0.6460(2) 0.3816(2) 0.0402(7) Uani 1 1 d . . .
H9A H -0.0513 0.6395 0.3551 0.048 Uiso 1 1 calc R . .
C10 C 0.1065(3) 0.6438(2) 0.4738(2) 0.0397(7) Uani 1 1 d . . .
H10A H 0.0384 0.6352 0.5109 0.048 Uiso 1 1 calc R . .
C11 C 0.2593(3) 0.6543(2) 0.5131(2) 0.0381(6) Uani 1 1 d . . .
H11A H 0.2964 0.6532 0.5774 0.046 Uiso 1 1 calc R . .
C12 C 0.3583(3) 0.6664(2) 0.45862(18) 0.0293(6) Uani 1 1 d . . .
H12A H 0.4633 0.6739 0.4860 0.035 Uiso 1 1 calc R . .
C13 C 0.59197(14) 0.81123(9) 0.35256(11) 0.0226(5) Uani 1 1 d G . .
C14 C 0.56065(14) 0.91106(12) 0.39210(13) 0.0310(6) Uani 1 1 d G . .
H14A H 0.4603 0.9036 0.3967 0.037 Uiso 1 1 calc R . .
C15 C 0.67610(18) 1.02185(9) 0.42495(13) 0.0377(7) Uani 1 1 d G . .
H15A H 0.6547 1.0901 0.4520 0.045 Uiso 1 1 calc R . .
C16 C 0.82287(16) 1.03283(9) 0.41827(13) 0.0386(7) Uani 1 1 d G . .
H16A H 0.9018 1.1086 0.4407 0.046 Uiso 1 1 calc R . .
C17 C 0.85419(13) 0.93302(13) 0.37873(13) 0.0362(6) Uani 1 1 d G . .
H17A H 0.9545 0.9405 0.3742 0.043 Uiso 1 1 calc R . .
C18 C 0.73875(16) 0.82222(10) 0.34588(11) 0.0274(5) Uani 1 1 d G . .
H18A H 0.7602 0.7540 0.3189 0.033 Uiso 1 1 calc R . .
C21 C 0.3076(2) 0.30039(19) 0.32381(17) 0.0224(5) Uani 1 1 d . . .
C22 C 0.2408(3) 0.2560(2) 0.38952(18) 0.0273(5) Uani 1 1 d . . .
H22A H 0.2076 0.3052 0.4315 0.033 Uiso 1 1 calc R . .
C23 C 0.2236(3) 0.1435(2) 0.39322(19) 0.0288(6) Uani 1 1 d . . .
H23A H 0.1790 0.1162 0.4379 0.035 Uiso 1 1 calc R . .
C24 C 0.2704(3) 0.0685(2) 0.3328(2) 0.0341(6) Uani 1 1 d . . .
H24A H 0.2545 -0.0102 0.3344 0.041 Uiso 1 1 calc R . .
C25 C 0.3401(3) 0.1099(2) 0.2704(2) 0.0304(6) Uani 1 1 d . . .
H25A H 0.3749 0.0599 0.2302 0.036 Uiso 1 1 calc R . .
C26 C 0.3602(3) 0.22465(19) 0.26593(17) 0.0219(5) Uani 1 1 d . . .
C27 C 0.6235(3) 0.2468(2) 0.19253(17) 0.0228(5) Uani 1 1 d . . .
C28 C 0.6047(3) 0.1340(2) 0.13841(19) 0.0313(6) Uani 1 1 d . . .
H28A H 0.5044 0.0815 0.0976 0.038 Uiso 1 1 calc R . .
C29 C 0.7312(3) 0.0982(2) 0.1439(2) 0.0389(7) Uani 1 1 d . . .
H29A H 0.7175 0.0211 0.1066 0.047 Uiso 1 1 calc R . .
C30 C 0.8777(3) 0.1732(2) 0.2029(2) 0.0371(6) Uani 1 1 d . . .
H30A H 0.9638 0.1471 0.2077 0.045 Uiso 1 1 calc R . .
C31 C 0.8982(3) 0.2870(2) 0.25532(19) 0.0337(6) Uani 1 1 d . . .
H31A H 0.9991 0.3399 0.2945 0.040 Uiso 1 1 calc R . .
C32 C 0.7712(3) 0.3233(2) 0.25037(18) 0.0276(5) Uani 1 1 d . . .
H32A H 0.7854 0.4009 0.2868 0.033 Uiso 1 1 calc R . .
C33 C 0.3287(3) 0.22404(19) 0.06828(18) 0.0234(5) Uani 1 1 d . . .
C34 C 0.1720(3) 0.1618(2) 0.0456(2) 0.0330(6) Uani 1 1 d . . .
H34A H 0.1314 0.1448 0.0948 0.040 Uiso 1 1 calc R . .
C35 C 0.0733(3) 0.1239(2) -0.0496(2) 0.0399(7) Uani 1 1 d . . .
H35A H -0.0342 0.0822 -0.0644 0.048 Uiso 1 1 calc R . .
C36 C 0.1303(3) 0.1463(2) -0.1207(2) 0.0414(7) Uani 1 1 d . . .
H36A H 0.0627 0.1195 -0.1852 0.050 Uiso 1 1 calc R . .
C37 C 0.2868(3) 0.2080(2) -0.0997(2) 0.0396(7) Uani 1 1 d . . .
H37A H 0.3267 0.2233 -0.1495 0.048 Uiso 1 1 calc R . .
C38 C 0.3844(3) 0.2473(2) -0.00548(19) 0.0322(6) Uani 1 1 d . . .
H38A H 0.4913 0.2908 0.0090 0.039 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
Ru1 C01 1.834(3) . ?
Ru1 N2 2.111(2) . ?
Ru1 N1 2.276(2) . ?
Ru1 P2 2.2940(6) . ?
Ru1 P1 2.3306(6) . ?
Ru1 H1 1.67(2) . ?
P1 C13 1.8263(11) . ?
P1 C7 1.828(2) . ?
P1 C6 1.829(2) . ?
P2 C26 1.801(2) . ?
P2 C27 1.828(2) . ?
P2 C33 1.831(2) . ?
C01 O01 1.171(3) . ?
N1 C1 1.448(3) . ?
N1 H1A 0.90(4) . ?
N1 H1B 0.88(3) . ?
N2 C21 1.354(3) . ?
N2 H2 0.77(2) . ?
C1 C2 1.391(3) . ?
C1 C6 1.393(3) . ?
C2 C3 1.378(4) . ?
C2 H2B 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(3) . ?
C5 H5A 0.9500 . ?
C7 C12 1.384(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.397(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.366(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.382(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(4) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14A 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15A 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C26 1.412(3) . ?
C21 C22 1.425(3) . ?
C22 C23 1.371(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.391(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H25A 0.9500 . ?
C27 C32 1.389(3) . ?
C27 C28 1.391(3) . ?
C28 C29 1.380(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.389(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.387(3) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(3) . ?
C33 C38 1.391(3) . ?
C34 C35 1.400(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.357(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.384(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?

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
C01 Ru1 N2 170.99(10) . . ?
C01 Ru1 N1 99.38(11) . . ?
N2 Ru1 N1 86.50(9) . . ?
C01 Ru1 P2 92.99(8) . . ?
N2 Ru1 P2 79.74(6) . . ?
N1 Ru1 P2 93.68(6) . . ?
C01 Ru1 P1 96.56(8) . . ?
N2 Ru1 P1 91.35(6) . . ?
N1 Ru1 P1 77.71(6) . . ?
P2 Ru1 P1 168.05(2) . . ?
C01 Ru1 H1 85.4(7) . . ?
N2 Ru1 H1 89.9(7) . . ?
N1 Ru1 H1 170.4(7) . . ?
P2 Ru1 H1 94.4(7) . . ?
P1 Ru1 H1 93.5(7) . . ?
C13 P1 C7 103.83(9) . . ?
C13 P1 C6 104.29(9) . . ?
C7 P1 C6 104.31(11) . . ?
C13 P1 Ru1 125.56(5) . . ?
C7 P1 Ru1 114.71(7) . . ?
C6 P1 Ru1 101.78(8) . . ?
C26 P2 C27 107.96(10) . . ?
C26 P2 C33 106.79(11) . . ?
C27 P2 C33 102.88(11) . . ?
C26 P2 Ru1 103.53(8) . . ?
C27 P2 Ru1 123.95(8) . . ?
C33 P2 Ru1 110.77(7) . . ?
O01 C01 Ru1 174.1(2) . . ?
C1 N1 Ru1 114.07(15) . . ?
C1 N1 H1A 115(2) . . ?
Ru1 N1 H1A 113(2) . . ?
C1 N1 H1B 108.4(19) . . ?
Ru1 N1 H1B 100(2) . . ?
H1A N1 H1B 106(3) . . ?
C21 N2 Ru1 121.33(17) . . ?
C21 N2 H2 110.3(18) . . ?
Ru1 N2 H2 123.6(17) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 N1 121.7(2) . . ?
C6 C1 N1 117.5(2) . . ?
C3 C2 C1 119.7(2) . . ?
C3 C2 H2B 120.1 . . ?
C1 C2 H2B 120.1 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C4 C5 C6 120.5(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 118.5(2) . . ?
C1 C6 P1 116.07(17) . . ?
C5 C6 P1 125.21(19) . . ?
C12 C7 C8 119.2(2) . . ?
C12 C7 P1 117.52(18) . . ?
C8 C7 P1 123.02(19) . . ?
C7 C8 C9 119.3(3) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.9(2) . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C7 C12 C11 120.8(2) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 121.43(8) . . ?
C18 C13 P1 118.10(8) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C15 C14 H14A 120.0 . . ?
C16 C15 C14 120.0 . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
N2 C21 C26 119.5(2) . . ?
N2 C21 C22 123.7(2) . . ?
C26 C21 C22 116.7(2) . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22A 119.4 . . ?
C21 C22 H22A 119.4 . . ?
C22 C23 C24 121.2(2) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C25 C24 C23 119.2(2) . . ?
C25 C24 H24A 120.4 . . ?
C23 C24 H24A 120.4 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C25 C26 C21 121.0(2) . . ?
C25 C26 P2 125.96(19) . . ?
C21 C26 P2 113.03(15) . . ?
C32 C27 C28 119.2(2) . . ?
C32 C27 P2 119.42(18) . . ?
C28 C27 P2 121.29(18) . . ?
C29 C28 C27 120.1(2) . . ?
C29 C28 H28A 119.9 . . ?
C27 C28 H28A 119.9 . . ?
C28 C29 C30 120.7(2) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C29 C30 C31 119.6(2) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
C32 C31 C30 119.9(2) . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.4(2) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C34 C33 C38 118.4(2) . . ?
C34 C33 P2 121.9(2) . . ?
C38 C33 P2 119.11(18) . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H34A 119.9 . . ?
C35 C34 H34A 119.9 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 120.3(3) . . ?
C35 C36 H36A 119.9 . . ?
C37 C36 H36A 119.9 . . ?
C38 C37 C36 119.5(3) . . ?
C38 C37 H37A 120.2 . . ?
C36 C37 H37A 120.2 . . ?
C37 C38 C33 121.1(2) . . ?
C37 C38 H38A 119.5 . . ?
C33 C38 H38A 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.070
####################################################################### 
# 
# 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_fxl-131218
_database_code_depnum_ccdc_archive 'CCDC 1443570'
_audit_update_record             
;
2015-12-20 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C91.50 H80 N4 O2 P4 Ru2'
_chemical_formula_weight         1593.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   14.0553(4)
_cell_length_b                   21.4168(6)
_cell_length_c                   25.5830(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.946(2)
_cell_angle_gamma                90.00
_cell_volume                     7585.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4516
_cell_measurement_theta_min      3.2390
_cell_measurement_theta_max      25.1930

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3284
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9004
_exptl_absorpt_correction_T_max  0.9483
_exptl_absorpt_process_details   empirical

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhanced (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 16.1903
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40417
_diffrn_reflns_av_R_equivalents  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0983
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14900
_reflns_number_gt                10670
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrysAlisPro
_computing_cell_refinement       CrysAlisPro
_computing_data_reduction        CrysAlisPro
_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)+(0.0340P)²+2.7523P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    'refined in a riding mode to the carrier atom'
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14900
_refine_ls_number_parameters     1065
_refine_ls_number_restraints     1285
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.013
_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 0.17286(2) 0.306812(16) 0.510632(13) 0.01566(9) Uani 1 1 d . . .
Ru2 Ru 0.10838(2) 0.264687(15) 0.626426(12) 0.01467(9) Uani 1 1 d . . .
P1 P 0.07711(7) 0.34057(5) 0.68400(4) 0.0194(2) Uani 1 1 d . . .
P2 P 0.25491(7) 0.24815(5) 0.45566(4) 0.0194(2) Uani 1 1 d . . .
P3 P 0.01757(7) 0.29542(5) 0.46515(4) 0.0187(2) Uani 1 1 d . . .
P4 P 0.07008(7) 0.17523(5) 0.66895(4) 0.0181(2) Uani 1 1 d . . .
N1 N 0.1222(2) 0.34667(16) 0.57914(13) 0.0177(8) Uani 1 1 d . . .
H1 H 0.068(3) 0.354(2) 0.5677(16) 0.021 Uiso 1 1 d . . .
N2 N 0.3096(2) 0.30330(16) 0.55777(13) 0.0214(8) Uani 1 1 d . . .
H2A H 0.3154 0.3131 0.5916 0.026 Uiso 1 1 calc R . .
N3 N 0.1335(2) 0.22305(16) 0.54961(13) 0.0183(8) Uani 1 1 d . . .
H3 H 0.178(3) 0.1998(19) 0.5565(16) 0.022 Uiso 1 1 d . . .
N4 N -0.0375(2) 0.25856(16) 0.59343(12) 0.0177(8) Uani 1 1 d . . .
H4A H -0.0640 0.2889 0.5727 0.021 Uiso 1 1 calc R . .
C02 C 0.1954(3) 0.3787(2) 0.47553(16) 0.0226(10) Uani 1 1 d . . .
O2 O 0.2063(2) 0.42383(15) 0.45178(12) 0.0364(8) Uani 1 1 d . . .
C1 C 0.1640(3) 0.39940(19) 0.61048(16) 0.0193(9) Uani 1 1 d . . .
C2 C 0.2179(3) 0.4463(2) 0.59121(18) 0.0291(11) Uani 1 1 d . . .
H2B H 0.2328 0.4430 0.5565 0.035 Uiso 1 1 calc R . .
C3 C 0.2498(3) 0.4974(2) 0.62229(18) 0.0376(12) Uani 1 1 d . . .
H3A H 0.2853 0.5292 0.6083 0.045 Uiso 1 1 calc R . .
C4 C 0.2310(3) 0.5029(2) 0.67307(19) 0.0352(12) Uani 1 1 d . . .
H4B H 0.2531 0.5384 0.6940 0.042 Uiso 1 1 calc R . .
C5 C 0.1798(3) 0.4565(2) 0.69341(18) 0.0305(11) Uani 1 1 d . . .
H5A H 0.1673 0.4597 0.7287 0.037 Uiso 1 1 calc R . .
C6 C 0.1463(3) 0.4051(2) 0.66240(16) 0.0211(10) Uani 1 1 d . . .
C7 C -0.0468(3) 0.3702(2) 0.67427(16) 0.0237(10) Uani 1 1 d . . .
C8 C -0.1224(3) 0.3285(2) 0.67740(16) 0.0288(11) Uani 1 1 d . . .
H8A H -0.1089 0.2858 0.6856 0.035 Uiso 1 1 calc R . .
C9 C -0.2176(3) 0.3498(3) 0.66844(18) 0.0397(13) Uani 1 1 d . . .
H9A H -0.2685 0.3215 0.6715 0.048 Uiso 1 1 calc R . .
C10 C -0.2388(4) 0.4108(3) 0.6553(2) 0.0491(16) Uani 1 1 d . . .
H10A H -0.3040 0.4247 0.6487 0.059 Uiso 1 1 calc R . .
C11 C -0.1647(4) 0.4518(3) 0.6519(2) 0.0541(16) Uani 1 1 d . . .
H11A H -0.1791 0.4943 0.6429 0.065 Uiso 1 1 calc R . .
C12 C -0.0691(3) 0.4318(2) 0.66134(19) 0.0380(12) Uani 1 1 d . . .
H12A H -0.0188 0.4607 0.6589 0.046 Uiso 1 1 calc R . .
C13 C 0.1141(3) 0.3387(2) 0.75601(16) 0.0251(10) Uani 1 1 d . . .
C14 C 0.2120(3) 0.3342(2) 0.77715(18) 0.0391(13) Uani 1 1 d . . .
H14A H 0.2579 0.3332 0.7540 0.047 Uiso 1 1 calc R . .
C15 C 0.2432(4) 0.3314(2) 0.8312(2) 0.0429(14) Uani 1 1 d . . .
H15A H 0.3104 0.3293 0.8450 0.051 Uiso 1 1 calc R . .
C16 C 0.1774(4) 0.3315(2) 0.86500(19) 0.0406(13) Uani 1 1 d . . .
H16A H 0.1985 0.3292 0.9023 0.049 Uiso 1 1 calc R . .
C17 C 0.0820(4) 0.3350(3) 0.84463(19) 0.0523(16) Uani 1 1 d . . .
H17A H 0.0361 0.3341 0.8679 0.063 Uiso 1 1 calc R . .
C18 C 0.0503(3) 0.3397(3) 0.79069(19) 0.0453(15) Uani 1 1 d . . .
H18A H -0.0168 0.3438 0.7775 0.054 Uiso 1 1 calc R . .
C21 C 0.3895(3) 0.28660(19) 0.53842(16) 0.0199(9) Uani 1 1 d . . .
C22 C 0.4853(3) 0.2932(2) 0.56708(18) 0.0278(11) Uani 1 1 d . . .
H22A H 0.4951 0.3094 0.6022 0.033 Uiso 1 1 calc R . .
C23 C 0.5635(3) 0.2765(2) 0.54488(19) 0.0334(12) Uani 1 1 d . . .
H23A H 0.6265 0.2826 0.5646 0.040 Uiso 1 1 calc R . .
C24 C 0.5531(3) 0.2510(2) 0.49431(19) 0.0340(12) Uani 1 1 d . . .
H24A H 0.6081 0.2393 0.4795 0.041 Uiso 1 1 calc R . .
C25 C 0.4605(3) 0.2430(2) 0.46593(18) 0.0304(11) Uani 1 1 d . . .
H25A H 0.4522 0.2255 0.4313 0.036 Uiso 1 1 calc R . .
C26 C 0.3799(3) 0.2600(2) 0.48702(16) 0.0216(9) Uani 1 1 d . . .
C27 C 0.2520(3) 0.2610(2) 0.38415(16) 0.0246(10) Uani 1 1 d . . .
C28 C 0.2148(3) 0.3158(2) 0.35956(18) 0.0308(11) Uani 1 1 d . . .
H28A H 0.1894 0.3468 0.3799 0.037 Uiso 1 1 calc R . .
C29 C 0.2142(3) 0.3262(3) 0.30622(19) 0.0400(13) Uani 1 1 d . . .
H29A H 0.1891 0.3643 0.2904 0.048 Uiso 1 1 calc R . .
C30 C 0.2495(3) 0.2819(3) 0.27607(19) 0.0415(14) Uani 1 1 d . . .
H30A H 0.2491 0.2890 0.2394 0.050 Uiso 1 1 calc R . .
C31 C 0.2856(3) 0.2269(3) 0.29953(19) 0.0420(13) Uani 1 1 d . . .
H31A H 0.3096 0.1959 0.2787 0.050 Uiso 1 1 calc R . .
C32 C 0.2874(3) 0.2162(2) 0.35288(18) 0.0334(12) Uani 1 1 d . . .
H32A H 0.3129 0.1781 0.3684 0.040 Uiso 1 1 calc R . .
C33 C 0.2381(3) 0.1632(2) 0.45849(17) 0.0233(10) Uani 1 1 d . . .
C34 C 0.1705(3) 0.1318(2) 0.42163(19) 0.0342(12) Uani 1 1 d . . .
H34A H 0.1320 0.1543 0.3937 0.041 Uiso 1 1 calc R . .
C35 C 0.1592(4) 0.0678(3) 0.4255(2) 0.0446(14) Uani 1 1 d . . .
H35A H 0.1130 0.0468 0.4000 0.054 Uiso 1 1 calc R . .
C36 C 0.2136(4) 0.0342(2) 0.4655(2) 0.0463(14) Uani 1 1 d . . .
H36A H 0.2060 -0.0098 0.4674 0.056 Uiso 1 1 calc R . .
C37 C 0.2789(4) 0.0646(2) 0.5028(2) 0.0408(13) Uani 1 1 d . . .
H37A H 0.3157 0.0417 0.5311 0.049 Uiso 1 1 calc R . .
C38 C 0.2918(3) 0.1286(2) 0.49974(19) 0.0326(11) Uani 1 1 d . . .
H38A H 0.3374 0.1491 0.5258 0.039 Uiso 1 1 calc R . .
C41 C 0.0569(3) 0.18707(19) 0.52079(15) 0.0180(9) Uani 1 1 d . . .
C42 C 0.0443(3) 0.1238(2) 0.53122(16) 0.0213(10) Uani 1 1 d . . .
H42A H 0.0897 0.1032 0.5575 0.026 Uiso 1 1 calc R . .
C43 C -0.0326(3) 0.0908(2) 0.50418(18) 0.0293(11) Uani 1 1 d . . .
H43A H -0.0392 0.0477 0.5117 0.035 Uiso 1 1 calc R . .
C44 C -0.1005(3) 0.1194(2) 0.46609(18) 0.0295(11) Uani 1 1 d . . .
H44A H -0.1543 0.0965 0.4481 0.035 Uiso 1 1 calc R . .
C45 C -0.0894(3) 0.1812(2) 0.45459(17) 0.0257(10) Uani 1 1 d . . .
H45A H -0.1360 0.2010 0.4285 0.031 Uiso 1 1 calc R . .
C46 C -0.0109(3) 0.21565(19) 0.48044(15) 0.0187(9) Uani 1 1 d . . .
C47 C -0.0122(3) 0.3046(2) 0.39304(16) 0.0232(10) Uani 1 1 d . . .
C48 C -0.0174(3) 0.2548(2) 0.35789(18) 0.0334(12) Uani 1 1 d . . .
H48A H -0.0041 0.2137 0.3711 0.040 Uiso 1 1 calc R . .
C49 C -0.0419(3) 0.2646(3) 0.30324(19) 0.0448(14) Uani 1 1 d . . .
H49A H -0.0463 0.2302 0.2795 0.054 Uiso 1 1 calc R . .
C50 C -0.0596(3) 0.3235(3) 0.28397(19) 0.0452(15) Uani 1 1 d . . .
H50A H -0.0773 0.3298 0.2468 0.054 Uiso 1 1 calc R . .
C51 C -0.0523(3) 0.3738(3) 0.31753(19) 0.0418(13) Uani 1 1 d . . .
H51A H -0.0629 0.4149 0.3037 0.050 Uiso 1 1 calc R . .
C52 C -0.0290(3) 0.3643(2) 0.37206(17) 0.0307(11) Uani 1 1 d . . .
H52A H -0.0246 0.3992 0.3953 0.037 Uiso 1 1 calc R . .
C53 C -0.0768(3) 0.3472(2) 0.48303(15) 0.0198(9) Uani 1 1 d . . .
C54 C -0.1738(3) 0.3284(2) 0.47808(15) 0.0233(10) Uani 1 1 d . . .
H54A H -0.1923 0.2876 0.4657 0.028 Uiso 1 1 calc R . .
C55 C -0.2425(3) 0.3694(2) 0.49132(17) 0.0285(11) Uani 1 1 d . . .
H55A H -0.3081 0.3566 0.4875 0.034 Uiso 1 1 calc R . .
C56 C -0.2165(3) 0.4281(2) 0.50987(18) 0.0315(11) Uani 1 1 d . . .
H56A H -0.2637 0.4555 0.5196 0.038 Uiso 1 1 calc R . .
C57 C -0.1212(3) 0.4474(2) 0.51443(17) 0.0293(11) Uani 1 1 d . . .
H57A H -0.1031 0.4883 0.5268 0.035 Uiso 1 1 calc R . .
C58 C -0.0528(3) 0.4071(2) 0.50096(16) 0.0251(10) Uani 1 1 d . . .
H58A H 0.0123 0.4207 0.5041 0.030 Uiso 1 1 calc R . .
C61 C -0.0924(3) 0.2100(2) 0.60267(16) 0.0202(9) Uani 1 1 d . . .
C62 C -0.1904(3) 0.2040(2) 0.57768(17) 0.0260(10) Uani 1 1 d . . .
H62A H -0.2185 0.2354 0.5537 0.031 Uiso 1 1 calc R . .
C63 C -0.2448(3) 0.1542(2) 0.58747(19) 0.0394(13) Uani 1 1 d . . .
H63A H -0.3097 0.1512 0.5695 0.047 Uiso 1 1 calc R . .
C64 C -0.2079(3) 0.1073(2) 0.6231(2) 0.0404(13) Uani 1 1 d . . .
H64A H -0.2467 0.0728 0.6298 0.048 Uiso 1 1 calc R . .
C65 C -0.1128(3) 0.1126(2) 0.64860(19) 0.0355(12) Uani 1 1 d . . .
H65A H -0.0866 0.0813 0.6732 0.043 Uiso 1 1 calc R . .
C66 C -0.0544(3) 0.1627(2) 0.63913(16) 0.0217(10) Uani 1 1 d . . .
C67 C 0.0760(3) 0.17429(19) 0.74098(16) 0.0209(10) Uani 1 1 d . . .
C68 C 0.1659(3) 0.1699(2) 0.77387(18) 0.0334(12) Uani 1 1 d . . .
H68A H 0.2229 0.1688 0.7586 0.040 Uiso 1 1 calc R . .
C69 C 0.1734(3) 0.1670(2) 0.82826(18) 0.0378(12) Uani 1 1 d . . .
H69A H 0.2353 0.1640 0.8500 0.045 Uiso 1 1 calc R . .
C70 C 0.0923(4) 0.1685(2) 0.85139(19) 0.0391(13) Uani 1 1 d . . .
H70A H 0.0978 0.1664 0.8889 0.047 Uiso 1 1 calc R . .
C71 C 0.0027(3) 0.1732(2) 0.81964(19) 0.0407(13) Uani 1 1 d . . .
H71A H -0.0537 0.1744 0.8354 0.049 Uiso 1 1 calc R . .
C72 C -0.0059(3) 0.1761(2) 0.76486(19) 0.0341(12) Uani 1 1 d . . .
H72A H -0.0681 0.1793 0.7435 0.041 Uiso 1 1 calc R . .
C73 C 0.1414(3) 0.1039(2) 0.66346(16) 0.0217(10) Uani 1 1 d . . .
C74 C 0.1110(4) 0.0456(2) 0.6769(2) 0.0487(15) Uani 1 1 d . . .
H74A H 0.0502 0.0417 0.6881 0.058 Uiso 1 1 calc R . .
C75 C 0.1669(4) -0.0070(2) 0.6745(3) 0.0623(18) Uani 1 1 d . . .
H75A H 0.1444 -0.0466 0.6840 0.075 Uiso 1 1 calc R . .
C76 C 0.2552(4) -0.0023(2) 0.6583(2) 0.0430(13) Uani 1 1 d . . .
H76A H 0.2925 -0.0387 0.6553 0.052 Uiso 1 1 calc R . .
C77 C 0.2884(3) 0.0546(2) 0.6466(2) 0.0392(13) Uani 1 1 d . . .
H77A H 0.3505 0.0584 0.6371 0.047 Uiso 1 1 calc R . .
C78 C 0.2311(3) 0.1078(2) 0.64874(18) 0.0324(12) Uani 1 1 d . . .
H78A H 0.2545 0.1473 0.6398 0.039 Uiso 1 1 calc R . .
C91 C 0.0288(9) 0.0705(6) 0.2286(5) 0.0613(16) Uani 0.507(5) 1 d PU A 2
C92 C 0.0368(10) 0.0103(7) 0.2098(6) 0.0602(17) Uani 0.507(5) 1 d PU A 2
H92A H -0.0152 -0.0070 0.1854 0.072 Uiso 0.507(5) 1 calc PR A 2
C93 C 0.1215(9) -0.0263(7) 0.2263(5) 0.0625(17) Uani 0.507(5) 1 d PU A 2
H93A H 0.1253 -0.0663 0.2107 0.075 Uiso 0.507(5) 1 calc PR A 2
C94 C 0.1926(9) -0.0078(6) 0.2610(5) 0.0624(17) Uani 0.507(5) 1 d PU A 2
H94A H 0.2483 -0.0322 0.2738 0.075 Uiso 0.507(5) 1 calc PR A 2
C95 C 0.1766(11) 0.0569(7) 0.2787(6) 0.0641(17) Uani 0.507(5) 1 d PU A 2
H95A H 0.2270 0.0734 0.3046 0.077 Uiso 0.507(5) 1 calc PR A 2
C96 C 0.1082(10) 0.0923(8) 0.2650(6) 0.0626(17) Uani 0.507(5) 1 d PU A 2
H96A H 0.1090 0.1336 0.2787 0.075 Uiso 0.507(5) 1 calc PR A 2
C97 C -0.0505(10) 0.1113(7) 0.2091(6) 0.0655(17) Uani 0.507(5) 1 d PU A 2
H97A H -0.0990 0.0885 0.1841 0.098 Uiso 0.507(5) 1 calc PR A 2
H97B H -0.0271 0.1470 0.1911 0.098 Uiso 0.507(5) 1 calc PR A 2
H97C H -0.0798 0.1262 0.2390 0.098 Uiso 0.507(5) 1 calc PR A 2
C91A C -0.0523(10) 0.0750(7) 0.1965(6) 0.0630(17) Uani 0.493(5) 1 d PU A 1
H91A H -0.1154 0.0795 0.1764 0.076 Uiso 0.493(5) 1 calc PR A 1
C92A C -0.0113(10) 0.0188(7) 0.2032(6) 0.0627(17) Uani 0.493(5) 1 d PU A 1
H92B H -0.0466 -0.0159 0.1867 0.075 Uiso 0.493(5) 1 calc PR A 1
C93A C 0.0763(10) 0.0081(8) 0.2316(6) 0.0610(17) Uani 0.493(5) 1 d PU A 1
H93B H 0.1039 -0.0325 0.2348 0.073 Uiso 0.493(5) 1 calc PR A 1
C94A C 0.1226(11) 0.0575(7) 0.2553(6) 0.0618(17) Uani 0.493(5) 1 d PU A 1
C95A C 0.0882(10) 0.1184(7) 0.2497(6) 0.0614(17) Uani 0.493(5) 1 d PU A 1
H95B H 0.1259 0.1520 0.2665 0.074 Uiso 0.493(5) 1 calc PR A 1
C96A C 0.0001(9) 0.1291(7) 0.2201(5) 0.0625(17) Uani 0.493(5) 1 d PU A 1
H96B H -0.0259 0.1700 0.2150 0.075 Uiso 0.493(5) 1 calc PR A 1
C97A C 0.2249(9) 0.0460(7) 0.2872(5) 0.0639(18) Uani 0.493(5) 1 d PU A 1
H97D H 0.2509 0.0853 0.3034 0.096 Uiso 0.493(5) 1 calc PR A 1
H97E H 0.2671 0.0304 0.2633 0.096 Uiso 0.493(5) 1 calc PR A 1
H97F H 0.2214 0.0151 0.3150 0.096 Uiso 0.493(5) 1 calc PR A 1
C01 C 0.2373(3) 0.2631(2) 0.65858(16) 0.0219(10) Uani 1 1 d . . .
O1 O 0.3163(2) 0.26093(15) 0.68153(11) 0.0321(8) Uani 1 1 d . . .
C81 C 0.5334(6) 0.0085(4) 0.6106(4) 0.0936(19) Uani 0.658(7) 1 d PGU B 2
C82 C 0.5236(7) 0.0654(5) 0.5841(3) 0.0929(18) Uani 0.658(7) 1 d PGU B 2
H82A H 0.5148 0.0664 0.5465 0.112 Uiso 0.658(7) 1 calc PR B 2
C83 C 0.5267(7) 0.1208(4) 0.6127(4) 0.0951(19) Uani 0.658(7) 1 d PGU B 2
H83A H 0.5200 0.1597 0.5946 0.114 Uiso 0.658(7) 1 calc PR B 2
C84 C 0.5396(8) 0.1193(4) 0.6678(4) 0.0966(19) Uani 0.658(7) 1 d PGU B 2
H84A H 0.5417 0.1571 0.6873 0.116 Uiso 0.658(7) 1 calc PR B 2
C85 C 0.5494(8) 0.0624(5) 0.6943(3) 0.0949(18) Uani 0.658(7) 1 d PGU B 2
H85A H 0.5583 0.0614 0.7320 0.114 Uiso 0.658(7) 1 calc PR B 2
C86 C 0.5464(7) 0.0070(4) 0.6657(4) 0.0954(18) Uani 0.658(7) 1 d PGU B 2
H86A H 0.5531 -0.0319 0.6839 0.114 Uiso 0.658(7) 1 calc PR B 2
C87 C 0.5328(7) -0.0476(6) 0.5826(5) 0.102(2) Uani 0.658(7) 1 d PU B 2
H87A H 0.5227 -0.0389 0.5444 0.153 Uiso 0.658(7) 1 calc PR B 2
H87B H 0.4806 -0.0744 0.5905 0.153 Uiso 0.658(7) 1 calc PR B 2
H87C H 0.5949 -0.0690 0.5931 0.153 Uiso 0.658(7) 1 calc PR B 2
C81A C 0.5333(16) 0.1126(6) 0.6423(9) 0.096(2) Uani 0.342(7) 1 d PGU B 1
C82A C 0.5494(16) 0.0753(10) 0.6875(6) 0.0965(19) Uani 0.342(7) 1 d PGU B 1
H82B H 0.5506 0.0935 0.7215 0.116 Uiso 0.342(7) 1 calc PR B 1
C83A C 0.5637(15) 0.0115(9) 0.6829(6) 0.098(2) Uani 0.342(7) 1 d PGU B 1
H83B H 0.5747 -0.0140 0.7138 0.117 Uiso 0.342(7) 1 calc PR B 1
C84A C 0.5619(13) -0.0151(7) 0.6332(8) 0.099(2) Uani 0.342(7) 1 d PGU B 1
H84B H 0.5717 -0.0588 0.6301 0.119 Uiso 0.342(7) 1 calc PR B 1
C85A C 0.5458(13) 0.0221(10) 0.5881(6) 0.098(2) Uani 0.342(7) 1 d PGU B 1
H85B H 0.5446 0.0039 0.5541 0.118 Uiso 0.342(7) 1 calc PR B 1
C86A C 0.5315(14) 0.0860(9) 0.5926(7) 0.096(2) Uani 0.342(7) 1 d PGU B 1
H86B H 0.5205 0.1114 0.5618 0.116 Uiso 0.342(7) 1 calc PR B 1
C87A C 0.5358(14) 0.1750(11) 0.6552(9) 0.098(2) Uani 0.342(7) 1 d PU B 1
H87D H 0.5379 0.1797 0.6934 0.147 Uiso 0.342(7) 1 calc PR B 1
H87E H 0.4778 0.1955 0.6360 0.147 Uiso 0.342(7) 1 calc PR B 1
H87F H 0.5933 0.1942 0.6452 0.147 Uiso 0.342(7) 1 calc PR B 1
C101 C -0.5180(6) 0.4537(4) 0.5214(4) 0.096(3) Uani 1 1 d U . .
C102 C -0.4647(12) 0.5245(9) 0.5336(7) 0.084(3) Uani 0.50 1 d PU . .
C103 C -0.4687(13) 0.5364(10) 0.5645(8) 0.091(3) Uani 0.50 1 d PU . .
C104 C -0.4278(13) 0.5552(9) 0.5864(7) 0.092(3) Uani 0.50 1 d PU . .
C105 C -0.4992(12) 0.4748(9) 0.5630(7) 0.093(3) Uani 0.50 1 d PU . .
C106 C -0.4668(11) 0.5683(9) 0.5201(8) 0.088(3) Uani 0.50 1 d PU . .


_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 C02 1.838(5) . ?
Ru1 N2 2.086(3) . ?
Ru1 N3 2.170(4) . ?
Ru1 N1 2.177(3) . ?
Ru1 P3 2.3022(10) . ?
Ru1 P2 2.3338(11) . ?
Ru2 C01 1.857(4) . ?
Ru2 N4 2.082(3) . ?
Ru2 N1 2.160(3) . ?
Ru2 N3 2.241(3) . ?
Ru2 P1 2.2863(11) . ?
Ru2 P4 2.3121(11) . ?
P1 C13 1.826(4) . ?
P1 C6 1.830(4) . ?
P1 C7 1.830(4) . ?
P2 C26 1.818(4) . ?
P2 C33 1.838(4) . ?
P2 C27 1.843(4) . ?
P3 C46 1.813(4) . ?
P3 C47 1.830(4) . ?
P3 C53 1.847(4) . ?
P4 C66 1.804(4) . ?
P4 C67 1.830(4) . ?
P4 C73 1.845(4) . ?
N1 C1 1.449(5) . ?
N1 H1 0.78(4) . ?
N2 C21 1.351(5) . ?
N2 H2A 0.8800 . ?
N3 C41 1.421(5) . ?
N3 H3 0.80(4) . ?
N4 C61 1.341(5) . ?
N4 H4A 0.8800 . ?
C02 O2 1.165(5) . ?
C1 C6 1.398(5) . ?
C1 C2 1.398(6) . ?
C2 C3 1.381(6) . ?
C2 H2B 0.9500 . ?
C3 C4 1.375(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(6) . ?
C4 H4B 0.9500 . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9500 . ?
C7 C12 1.384(6) . ?
C7 C8 1.400(6) . ?
C8 C9 1.394(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.369(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.377(7) . ?
C10 H10A 0.9500 . ?
C11 C12 1.391(6) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.366(6) . ?
C13 C14 1.392(6) . ?
C14 C15 1.377(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.372(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.354(6) . ?
C16 H16A 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C26 1.418(6) . ?
C21 C22 1.426(5) . ?
C22 C23 1.368(6) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.387(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25A 0.9500 . ?
C27 C28 1.390(6) . ?
C27 C32 1.395(6) . ?
C28 C29 1.381(6) . ?
C28 H28A 0.9500 . ?
C29 C30 1.369(7) . ?
C29 H29A 0.9500 . ?
C30 C31 1.378(7) . ?
C30 H30A 0.9500 . ?
C31 C32 1.380(6) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C34 1.391(6) . ?
C33 C38 1.399(6) . ?
C34 C35 1.385(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.372(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.369(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.385(6) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 C42 1.399(6) . ?
C41 C46 1.418(5) . ?
C42 C43 1.374(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.384(6) . ?
C43 H43A 0.9500 . ?
C44 C45 1.371(6) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45A 0.9500 . ?
C47 C48 1.389(6) . ?
C47 C52 1.392(6) . ?
C48 C49 1.397(6) . ?
C48 H48A 0.9500 . ?
C49 C50 1.361(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.371(7) . ?
C50 H50A 0.9500 . ?
C51 C52 1.392(6) . ?
C51 H51A 0.9500 . ?
C52 H52A 0.9500 . ?
C53 C58 1.385(6) . ?
C53 C54 1.405(5) . ?
C54 C55 1.391(6) . ?
C54 H54A 0.9500 . ?
C55 C56 1.371(6) . ?
C55 H55A 0.9500 . ?
C56 C57 1.388(6) . ?
C56 H56A 0.9500 . ?
C57 C58 1.379(6) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C61 C66 1.418(6) . ?
C61 C62 1.420(5) . ?
C62 C63 1.361(6) . ?
C62 H62A 0.9500 . ?
C63 C64 1.395(6) . ?
C63 H63A 0.9500 . ?
C64 C65 1.387(6) . ?
C64 H64A 0.9500 . ?
C65 C66 1.397(6) . ?
C65 H65A 0.9500 . ?
C67 C72 1.395(5) . ?
C67 C68 1.395(5) . ?
C68 C69 1.379(6) . ?
C68 H68A 0.9500 . ?
C69 C70 1.372(6) . ?
C69 H69A 0.9500 . ?
C70 C71 1.379(6) . ?
C70 H70A 0.9500 . ?
C71 C72 1.387(6) . ?
C71 H71A 0.9500 . ?
C72 H72A 0.9500 . ?
C73 C78 1.378(5) . ?
C73 C74 1.382(6) . ?
C74 C75 1.382(6) . ?
C74 H74A 0.9500 . ?
C75 C76 1.377(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.357(7) . ?
C76 H76A 0.9500 . ?
C77 C78 1.402(6) . ?
C77 H77A 0.9500 . ?
C78 H78A 0.9500 . ?
C91 C92 1.388(19) . ?
C91 C96 1.405(19) . ?
C91 C97 1.436(18) . ?
C92 C93 1.426(17) . ?
C92 H92A 0.9500 . ?
C93 C94 1.280(15) . ?
C93 H93A 0.9500 . ?
C94 C95 1.488(18) . ?
C94 H94A 0.9500 . ?
C95 C96 1.226(18) . ?
C95 H95A 0.9500 . ?
C96 H96A 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C91A C92A 1.333(18) . ?
C91A C96A 1.447(18) . ?
C91A H91A 0.9500 . ?
C92A C93A 1.338(17) . ?
C92A H92B 0.9500 . ?
C93A C94A 1.331(19) . ?
C93A H93B 0.9500 . ?
C94A C95A 1.390(19) . ?
C94A C97A 1.545(17) . ?
C95A C96A 1.355(17) . ?
C95A H95B 0.9500 . ?
C96A H96B 0.9500 . ?
C97A H97D 0.9800 . ?
C97A H97E 0.9800 . ?
C97A H97F 0.9800 . ?
C01 O1 1.164(4) . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C81 C87 1.400(13) . ?
C82 C83 1.3900 . ?
C82 H82A 0.9500 . ?
C83 C84 1.3900 . ?
C83 H83A 0.9500 . ?
C84 C85 1.3900 . ?
C84 H84A 0.9500 . ?
C85 C86 1.3900 . ?
C85 H85A 0.9500 . ?
C86 H86A 0.9500 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C81A C87A 1.38(3) . ?
C81A C82A 1.3900 . ?
C81A C86A 1.3900 . ?
C82A C83A 1.3900 . ?
C82A H82B 0.9500 . ?
C83A C84A 1.3900 . ?
C83A H83B 0.9500 . ?
C84A C85A 1.3900 . ?
C84A H84B 0.9500 . ?
C85A C86A 1.3900 . ?
C85A H85B 0.9500 . ?
C86A H86B 0.9500 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C101 C105 1.143(17) . ?
C101 C106 1.147(18) 3_466 ?
C101 C102 1.463(18) 3_466 ?
C101 C102 1.70(2) . ?
C102 C103 0.84(2) . ?
C102 C106 1.00(2) . ?
C102 C105 1.44(3) . ?
C102 C101 1.463(18) 3_466 ?
C102 C104 1.51(2) . ?
C103 C104 0.83(2) . ?
C103 C106 1.33(2) . ?
C103 C105 1.39(2) . ?
C104 C106 1.71(3) . ?
C104 C105 2.03(3) . ?
C106 C101 1.147(18) 3_466 ?

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
C02 Ru1 N2 95.35(15) . . ?
C02 Ru1 N3 175.22(15) . . ?
N2 Ru1 N3 89.26(12) . . ?
C02 Ru1 N1 99.95(15) . . ?
N2 Ru1 N1 86.88(12) . . ?
N3 Ru1 N1 79.00(13) . . ?
C02 Ru1 P3 94.04(12) . . ?
N2 Ru1 P3 170.59(10) . . ?
N3 Ru1 P3 81.36(9) . . ?
N1 Ru1 P3 92.00(9) . . ?
C02 Ru1 P2 90.67(13) . . ?
N2 Ru1 P2 80.06(9) . . ?
N3 Ru1 P2 91.36(9) . . ?
N1 Ru1 P2 163.89(9) . . ?
P3 Ru1 P2 99.35(4) . . ?
C01 Ru2 N4 174.79(16) . . ?
C01 Ru2 N1 95.05(15) . . ?
N4 Ru2 N1 90.08(12) . . ?
C01 Ru2 N3 95.26(15) . . ?
N4 Ru2 N3 84.98(12) . . ?
N1 Ru2 N3 77.84(12) . . ?
C01 Ru2 P1 90.53(13) . . ?
N4 Ru2 P1 91.18(9) . . ?
N1 Ru2 P1 80.14(9) . . ?
N3 Ru2 P1 157.63(10) . . ?
C01 Ru2 P4 93.72(13) . . ?
N4 Ru2 P4 81.11(9) . . ?
N1 Ru2 P4 171.05(9) . . ?
N3 Ru2 P4 99.65(9) . . ?
P1 Ru2 P4 101.51(4) . . ?
C13 P1 C6 104.34(19) . . ?
C13 P1 C7 104.08(19) . . ?
C6 P1 C7 103.92(19) . . ?
C13 P1 Ru2 125.55(15) . . ?
C6 P1 Ru2 99.84(14) . . ?
C7 P1 Ru2 116.30(14) . . ?
C26 P2 C33 104.00(19) . . ?
C26 P2 C27 105.75(18) . . ?
C33 P2 C27 101.9(2) . . ?
C26 P2 Ru1 101.48(14) . . ?
C33 P2 Ru1 115.40(13) . . ?
C27 P2 Ru1 126.09(15) . . ?
C46 P3 C47 107.3(2) . . ?
C46 P3 C53 108.52(18) . . ?
C47 P3 C53 97.84(18) . . ?
C46 P3 Ru1 102.49(13) . . ?
C47 P3 Ru1 121.98(13) . . ?
C53 P3 Ru1 118.05(14) . . ?
C66 P4 C67 107.25(18) . . ?
C66 P4 C73 110.15(19) . . ?
C67 P4 C73 97.85(18) . . ?
C66 P4 Ru2 102.25(14) . . ?
C67 P4 Ru2 120.59(13) . . ?
C73 P4 Ru2 118.43(14) . . ?
C1 N1 Ru2 113.0(2) . . ?
C1 N1 Ru1 126.4(2) . . ?
Ru2 N1 Ru1 101.87(14) . . ?
C1 N1 H1 109(3) . . ?
Ru2 N1 H1 101(3) . . ?
Ru1 N1 H1 102(3) . . ?
C21 N2 Ru1 122.6(3) . . ?
C21 N2 H2A 118.7 . . ?
Ru1 N2 H2A 118.7 . . ?
C41 N3 Ru1 116.1(3) . . ?
C41 N3 Ru2 116.8(2) . . ?
Ru1 N3 Ru2 99.52(14) . . ?
C41 N3 H3 106(3) . . ?
Ru1 N3 H3 111(3) . . ?
Ru2 N3 H3 107(3) . . ?
C61 N4 Ru2 122.3(3) . . ?
C61 N4 H4A 118.8 . . ?
Ru2 N4 H4A 118.8 . . ?
O2 C02 Ru1 177.2(4) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 N1 118.2(3) . . ?
C2 C1 N1 123.9(4) . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2B 119.7 . . ?
C1 C2 H2B 119.7 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3A 119.4 . . ?
C2 C3 H3A 119.4 . . ?
C3 C4 C5 119.4(4) . . ?
C3 C4 H4B 120.3 . . ?
C5 C4 H4B 120.3 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C5 C6 C1 120.9(4) . . ?
C5 C6 P1 124.8(3) . . ?
C1 C6 P1 114.3(3) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 P1 122.3(4) . . ?
C8 C7 P1 119.0(3) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C10 C9 C8 120.9(5) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C11 119.3(5) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 120.7(5) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C7 C12 C11 120.5(5) . . ?
C7 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C18 C13 C14 117.7(4) . . ?
C18 C13 P1 123.4(3) . . ?
C14 C13 P1 118.9(3) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C16 C15 C14 120.0(5) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C17 C16 C15 119.2(5) . . ?
C17 C16 H16A 120.4 . . ?
C15 C16 H16A 120.4 . . ?
C16 C17 C18 121.1(5) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C13 C18 C17 120.9(4) . . ?
C13 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
N2 C21 C26 119.6(3) . . ?
N2 C21 C22 123.8(4) . . ?
C26 C21 C22 116.5(4) . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 121.8(4) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 H24A 120.8 . . ?
C23 C24 H24A 120.8 . . ?
C26 C25 C24 121.4(4) . . ?
C26 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C25 C26 C21 120.9(4) . . ?
C25 C26 P2 125.7(3) . . ?
C21 C26 P2 113.3(3) . . ?
C28 C27 C32 117.7(4) . . ?
C28 C27 P2 121.1(3) . . ?
C32 C27 P2 121.2(4) . . ?
C29 C28 C27 121.4(4) . . ?
C29 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C30 C29 C28 120.2(5) . . ?
C30 C29 H29A 119.9 . . ?
C28 C29 H29A 119.9 . . ?
C29 C30 C31 119.3(5) . . ?
C29 C30 H30A 120.3 . . ?
C31 C30 H30A 120.3 . . ?
C30 C31 C32 121.0(5) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C31 C32 C27 120.4(5) . . ?
C31 C32 H32A 119.8 . . ?
C27 C32 H32A 119.8 . . ?
C34 C33 C38 118.1(4) . . ?
C34 C33 P2 122.0(4) . . ?
C38 C33 P2 119.9(3) . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34A 119.9 . . ?
C33 C34 H34A 119.9 . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35A 119.5 . . ?
C34 C35 H35A 119.5 . . ?
C37 C36 C35 119.4(5) . . ?
C37 C36 H36A 120.3 . . ?
C35 C36 H36A 120.3 . . ?
C36 C37 C38 120.6(5) . . ?
C36 C37 H37A 119.7 . . ?
C38 C37 H37A 119.7 . . ?
C37 C38 C33 120.6(5) . . ?
C37 C38 H38A 119.7 . . ?
C33 C38 H38A 119.7 . . ?
C42 C41 C46 117.8(4) . . ?
C42 C41 N3 122.4(4) . . ?
C46 C41 N3 119.8(4) . . ?
C43 C42 C41 121.1(4) . . ?
C43 C42 H42A 119.4 . . ?
C41 C42 H42A 119.4 . . ?
C42 C43 C44 120.9(4) . . ?
C42 C43 H43A 119.5 . . ?
C44 C43 H43A 119.5 . . ?
C45 C44 C43 119.2(4) . . ?
C45 C44 H44A 120.4 . . ?
C43 C44 H44A 120.4 . . ?
C44 C45 C46 121.3(4) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 119.6(4) . . ?
C45 C46 P3 125.6(3) . . ?
C41 C46 P3 114.7(3) . . ?
C48 C47 C52 118.0(4) . . ?
C48 C47 P3 123.2(4) . . ?
C52 C47 P3 118.8(3) . . ?
C47 C48 C49 120.5(5) . . ?
C47 C48 H48A 119.7 . . ?
C49 C48 H48A 119.7 . . ?
C50 C49 C48 120.0(5) . . ?
C50 C49 H49A 120.0 . . ?
C48 C49 H49A 120.0 . . ?
C49 C50 C51 120.8(5) . . ?
C49 C50 H50A 119.6 . . ?
C51 C50 H50A 119.6 . . ?
C50 C51 C52 119.5(5) . . ?
C50 C51 H51A 120.3 . . ?
C52 C51 H51A 120.3 . . ?
C51 C52 C47 121.1(5) . . ?
C51 C52 H52A 119.5 . . ?
C47 C52 H52A 119.5 . . ?
C58 C53 C54 118.2(4) . . ?
C58 C53 P3 119.6(3) . . ?
C54 C53 P3 122.2(3) . . ?
C55 C54 C53 120.1(4) . . ?
C55 C54 H54A 120.0 . . ?
C53 C54 H54A 120.0 . . ?
C56 C55 C54 120.6(4) . . ?
C56 C55 H55A 119.7 . . ?
C54 C55 H55A 119.7 . . ?
C55 C56 C57 119.9(4) . . ?
C55 C56 H56A 120.1 . . ?
C57 C56 H56A 120.1 . . ?
C58 C57 C56 119.8(4) . . ?
C58 C57 H57A 120.1 . . ?
C56 C57 H57A 120.1 . . ?
C57 C58 C53 121.5(4) . . ?
C57 C58 H58A 119.3 . . ?
C53 C58 H58A 119.3 . . ?
N4 C61 C66 120.5(3) . . ?
N4 C61 C62 122.3(4) . . ?
C66 C61 C62 117.2(4) . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62A 119.3 . . ?
C61 C62 H62A 119.3 . . ?
C62 C63 C64 121.8(4) . . ?
C62 C63 H63A 119.1 . . ?
C64 C63 H63A 119.1 . . ?
C65 C64 C63 117.8(4) . . ?
C65 C64 H64A 121.1 . . ?
C63 C64 H64A 121.1 . . ?
C64 C65 C66 122.0(4) . . ?
C64 C65 H65A 119.0 . . ?
C66 C65 H65A 119.0 . . ?
C65 C66 C61 119.8(4) . . ?
C65 C66 P4 126.7(3) . . ?
C61 C66 P4 113.6(3) . . ?
C72 C67 C68 117.9(4) . . ?
C72 C67 P4 122.9(3) . . ?
C68 C67 P4 119.2(3) . . ?
C69 C68 C67 121.0(4) . . ?
C69 C68 H68A 119.5 . . ?
C67 C68 H68A 119.5 . . ?
C70 C69 C68 120.7(4) . . ?
C70 C69 H69A 119.6 . . ?
C68 C69 H69A 119.6 . . ?
C69 C70 C71 119.3(4) . . ?
C69 C70 H70A 120.3 . . ?
C71 C70 H70A 120.3 . . ?
C70 C71 C72 120.7(4) . . ?
C70 C71 H71A 119.7 . . ?
C72 C71 H71A 119.7 . . ?
C71 C72 C67 120.5(4) . . ?
C71 C72 H72A 119.8 . . ?
C67 C72 H72A 119.8 . . ?
C78 C73 C74 117.3(4) . . ?
C78 C73 P4 120.4(3) . . ?
C74 C73 P4 122.2(3) . . ?
C75 C74 C73 121.5(4) . . ?
C75 C74 H74A 119.2 . . ?
C73 C74 H74A 119.2 . . ?
C76 C75 C74 120.2(5) . . ?
C76 C75 H75A 119.9 . . ?
C74 C75 H75A 119.9 . . ?
C77 C76 C75 119.5(5) . . ?
C77 C76 H76A 120.2 . . ?
C75 C76 H76A 120.2 . . ?
C76 C77 C78 120.0(4) . . ?
C76 C77 H77A 120.0 . . ?
C78 C77 H77A 120.0 . . ?
C73 C78 C77 121.4(4) . . ?
C73 C78 H78A 119.3 . . ?
C77 C78 H78A 119.3 . . ?
C92 C91 C96 115.8(13) . . ?
C92 C91 C97 123.4(13) . . ?
C96 C91 C97 120.5(14) . . ?
C91 C92 C93 121.5(14) . . ?
C91 C92 H92A 119.3 . . ?
C93 C92 H92A 119.3 . . ?
C94 C93 C92 123.1(15) . . ?
C94 C93 H93A 118.4 . . ?
C92 C93 H93A 118.4 . . ?
C93 C94 C95 111.0(13) . . ?
C93 C94 H94A 124.5 . . ?
C95 C94 H94A 124.5 . . ?
C96 C95 C94 129.9(18) . . ?
C96 C95 H95A 115.0 . . ?
C94 C95 H95A 115.0 . . ?
C95 C96 C91 118.5(18) . . ?
C95 C96 H96A 120.7 . . ?
C91 C96 H96A 120.7 . . ?
C91 C97 H97A 109.5 . . ?
C91 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C91 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C92A C91A C96A 119.5(12) . . ?
C92A C91A H91A 120.3 . . ?
C96A C91A H91A 120.3 . . ?
C91A C92A C93A 124.2(14) . . ?
C91A C92A H92B 117.9 . . ?
C93A C92A H92B 117.9 . . ?
C94A C93A C92A 116.3(15) . . ?
C94A C93A H93B 121.9 . . ?
C92A C93A H93B 121.9 . . ?
C93A C94A C95A 124.4(14) . . ?
C93A C94A C97A 116.8(14) . . ?
C95A C94A C97A 118.6(14) . . ?
C96A C95A C94A 118.9(13) . . ?
C96A C95A H95B 120.5 . . ?
C94A C95A H95B 120.5 . . ?
C95A C96A C91A 116.6(13) . . ?
C95A C96A H96B 121.7 . . ?
C91A C96A H96B 121.7 . . ?
C94A C97A H97D 109.5 . . ?
C94A C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C94A C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
O1 C01 Ru2 175.9(3) . . ?
C82 C81 C86 120.0 . . ?
C82 C81 C87 120.7(9) . . ?
C86 C81 C87 119.2(9) . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82A 120.0 . . ?
C81 C82 H82A 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83A 120.0 . . ?
C84 C83 H83A 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84A 120.0 . . ?
C83 C84 H84A 120.0 . . ?
C84 C85 C86 120.0 . . ?
C84 C85 H85A 120.0 . . ?
C86 C85 H85A 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86A 120.0 . . ?
C81 C86 H86A 120.0 . . ?
C81 C87 H87A 109.5 . . ?
C81 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C81 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C87A C81A C82A 111.5(18) . . ?
C87A C81A C86A 127.7(18) . . ?
C82A C81A C86A 120.0 . . ?
C83A C82A C81A 120.0 . . ?
C83A C82A H82B 120.0 . . ?
C81A C82A H82B 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C82A C83A H83B 120.0 . . ?
C84A C83A H83B 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84B 120.0 . . ?
C83A C84A H84B 120.0 . . ?
C84A C85A C86A 120.0 . . ?
C84A C85A H85B 120.0 . . ?
C86A C85A H85B 120.0 . . ?
C85A C86A C81A 120.0 . . ?
C85A C86A H86B 120.0 . . ?
C81A C86A H86B 120.0 . . ?
C81A C87A H87D 109.5 . . ?
C81A C87A H87E 109.5 . . ?
H87D C87A H87E 109.5 . . ?
C81A C87A H87F 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C105 C101 C106 177.2(16) . 3_466 ?
C105 C101 C102 137.8(16) . 3_466 ?
C106 C101 C102 42.9(11) 3_466 3_466 ?
C105 C101 C102 56.8(11) . . ?
C106 C101 C102 122.8(13) 3_466 . ?
C102 C101 C102 83.4(12) 3_466 . ?
C103 C102 C106 92(3) . . ?
C103 C102 C105 69(2) . . ?
C106 C102 C105 152(2) . . ?
C103 C102 C101 141(3) . 3_466 ?
C106 C102 C101 51.4(14) . 3_466 ?
C105 C102 C101 136.6(17) . 3_466 ?
C103 C102 C104 25.5(19) . . ?
C106 C102 C104 83(2) . . ?
C105 C102 C104 87.1(16) . . ?
C101 C102 C104 134.0(17) 3_466 . ?
C103 C102 C101 110(2) . . ?
C106 C102 C101 142(2) . . ?
C105 C102 C101 41.7(9) . . ?
C101 C102 C101 96.6(12) 3_466 . ?
C104 C102 C101 128.7(16) . . ?
C104 C103 C102 129(4) . . ?
C104 C103 C106 102(3) . . ?
C102 C103 C106 48.6(19) . . ?
C104 C103 C105 131(3) . . ?
C102 C103 C105 76(2) . . ?
C106 C103 C105 121(2) . . ?
C103 C104 C102 25.7(18) . . ?
C103 C104 C106 49(2) . . ?
C102 C104 C106 35.4(10) . . ?
C103 C104 C105 31(2) . . ?
C102 C104 C105 44.9(11) . . ?
C106 C104 C105 77.9(10) . . ?
C101 C105 C103 115.1(17) . . ?
C101 C105 C102 81.5(13) . . ?
C103 C105 C102 34.7(11) . . ?
C101 C105 C104 129.3(14) . . ?
C103 C105 C104 18.1(10) . . ?
C102 C105 C104 48.0(11) . . ?
C102 C106 C101 86(2) . 3_466 ?
C102 C106 C103 39.2(14) . . ?
C101 C106 C103 123(2) 3_466 . ?
C102 C106 C104 61.2(17) . . ?
C101 C106 C104 145.6(16) 3_466 . ?
C103 C106 C104 28.4(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.719
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.099
####################################################################### 
# 
# 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_fxl-141114
_database_code_depnum_ccdc_archive 'CCDC 1468780'
_audit_update_record             
;
2016-03-15 deposited with the CCDC.
2016-05-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H33 Cl5 N2 P2 Ru'
_chemical_formula_weight         845.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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

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

_cell_length_a                   10.9600(5)
_cell_length_b                   12.5092(5)
_cell_length_c                   14.3745(7)
_cell_angle_alpha                77.162(4)
_cell_angle_beta                 70.923(4)
_cell_angle_gamma                87.593(4)
_cell_volume                     1814.96(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7959
_cell_measurement_theta_min      4.2480
_cell_measurement_theta_max      65.3960

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    7.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1989
_exptl_absorpt_correction_T_max  0.5036
_exptl_absorpt_process_details   
'Empirical absorption correction using spherical harmonics'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3415
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11400
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         65.60
_reflns_number_total             6063
_reflns_number_gt                5855
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_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)+(0.0559P)²+4.4659P] 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         6063
_refine_ls_number_parameters     472
_refine_ls_number_restraints     141
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0957
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.057
_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
Ru1 Ru -1.17888(2) 0.893034(17) 0.695697(16) 0.00787(9) Uani 1 1 d . . .
P1 P -1.14201(7) 0.91657(6) 0.83579(6) 0.00894(17) Uani 1 1 d . . .
P2 P -1.20297(7) 0.71104(6) 0.71463(6) 0.00946(17) Uani 1 1 d . . .
Cl1 Cl -1.40389(7) 0.93017(6) 0.75336(6) 0.01420(17) Uani 1 1 d . . .
Cl2 Cl -0.95036(7) 0.88663(6) 0.60250(5) 0.01244(17) Uani 1 1 d . . .
N1 N -1.1577(3) 1.0708(2) 0.6540(2) 0.0141(6) Uani 1 1 d . . .
H1A H -1.092(4) 1.084(3) 0.605(3) 0.016(10) Uiso 1 1 d . . .
H1B H -1.218(5) 1.091(4) 0.628(4) 0.041(14) Uiso 1 1 d . . .
N2 N -1.2132(3) 0.8942(2) 0.5554(2) 0.0126(6) Uani 1 1 d . . .
H2A H -1.287(4) 0.905(3) 0.568(3) 0.008(9) Uiso 1 1 d . . .
H2B H -1.181(4) 0.945(4) 0.510(4) 0.028(12) Uiso 1 1 d . . .
C1 C -1.1688(3) 1.1260(3) 0.7347(2) 0.0122(6) Uani 1 1 d . . .
C2 C -1.1897(3) 1.2378(3) 0.7223(3) 0.0172(7) Uani 1 1 d . . .
H2C H -1.1978 1.2788 0.6606 0.021 Uiso 1 1 calc R . .
C3 C -1.1986(4) 1.2891(3) 0.8003(3) 0.0220(8) Uani 1 1 d . . .
H3A H -1.2128 1.3656 0.7920 0.026 Uiso 1 1 calc R . .
C4 C -1.1870(3) 1.2291(3) 0.8904(3) 0.0199(7) Uani 1 1 d . . .
H4A H -1.1923 1.2647 0.9434 0.024 Uiso 1 1 calc R . .
C5 C -1.1678(3) 1.1176(3) 0.9032(3) 0.0157(7) Uani 1 1 d . . .
H5A H -1.1604 1.0767 0.9652 0.019 Uiso 1 1 calc R . .
C6 C -1.1592(3) 1.0647(3) 0.8254(2) 0.0122(6) Uani 1 1 d . . .
C7 C -0.9788(3) 0.8919(3) 0.8412(2) 0.0108(6) Uani 1 1 d . . .
C8 C -0.8904(3) 0.9756(3) 0.8278(2) 0.0149(7) Uani 1 1 d . . .
H8A H -0.9171 1.0493 0.8225 0.018 Uiso 1 1 calc R . .
C9 C -0.7639(3) 0.9517(3) 0.8224(3) 0.0196(7) Uani 1 1 d . . .
H9A H -0.7042 1.0094 0.8128 0.023 Uiso 1 1 calc R . .
C10 C -0.7239(3) 0.8448(3) 0.8310(3) 0.0198(7) Uani 1 1 d . . .
H10A H -0.6371 0.8290 0.8271 0.024 Uiso 1 1 calc R . .
C11 C -0.8109(3) 0.7606(3) 0.8451(3) 0.0161(7) Uani 1 1 d . . .
H11A H -0.7840 0.6869 0.8516 0.019 Uiso 1 1 calc R . .
C12 C -0.9372(3) 0.7841(3) 0.8497(2) 0.0137(7) Uani 1 1 d . . .
H12A H -0.9963 0.7262 0.8588 0.016 Uiso 1 1 calc R . .
C13 C -1.2458(3) 0.8633(2) 0.9667(2) 0.0116(6) Uani 1 1 d . . .
C14 C -1.1985(3) 0.8073(3) 1.0428(3) 0.0164(7) Uani 1 1 d . . .
H14A H -1.1091 0.7928 1.0273 0.020 Uiso 1 1 calc R . .
C15 C -1.2820(4) 0.7728(3) 1.1413(3) 0.0206(8) Uani 1 1 d . . .
H15A H -1.2494 0.7341 1.1925 0.025 Uiso 1 1 calc R . .
C16 C -1.4114(3) 0.7943(3) 1.1649(3) 0.0194(7) Uani 1 1 d . . .
H16A H -1.4677 0.7713 1.2323 0.023 Uiso 1 1 calc R . .
C17 C -1.4596(3) 0.8498(3) 1.0901(3) 0.0188(7) Uani 1 1 d . . .
H17A H -1.5490 0.8647 1.1062 0.023 Uiso 1 1 calc R . .
C18 C -1.3773(3) 0.8834(3) 0.9917(3) 0.0174(7) Uani 1 1 d . . .
H18A H -1.4111 0.9207 0.9407 0.021 Uiso 1 1 calc R . .
C21 C -1.1811(3) 0.7952(3) 0.5160(2) 0.0130(7) Uani 1 1 d . . .
C22 C -1.1604(3) 0.7965(3) 0.4163(3) 0.0191(7) Uani 1 1 d . . .
H22A H -1.1683 0.8626 0.3713 0.023 Uiso 1 1 calc R . .
C23 C -1.1277(4) 0.7007(3) 0.3815(3) 0.0228(8) Uani 1 1 d . . .
H23A H -1.1129 0.7013 0.3125 0.027 Uiso 1 1 calc R . .
C24 C -1.1166(3) 0.6043(3) 0.4472(3) 0.0222(8) Uani 1 1 d . . .
H24A H -1.0951 0.5387 0.4234 0.027 Uiso 1 1 calc R . .
C25 C -1.1369(3) 0.6034(3) 0.5476(3) 0.0176(7) Uani 1 1 d . . .
H25A H -1.1280 0.5372 0.5920 0.021 Uiso 1 1 calc R . .
C26 C -1.1702(3) 0.6987(3) 0.5841(2) 0.0124(6) Uani 1 1 d . . .
C27 C -1.0964(3) 0.6123(2) 0.7615(2) 0.0123(6) Uani 1 1 d . . .
C28 C -1.1413(3) 0.5483(3) 0.8598(3) 0.0168(7) Uani 1 1 d . . .
H28A H -1.2296 0.5501 0.8991 0.020 Uiso 1 1 calc R . .
C29 C -1.0582(4) 0.4819(3) 0.9007(3) 0.0209(8) Uani 1 1 d . . .
H29A H -1.0896 0.4396 0.9679 0.025 Uiso 1 1 calc R . .
C30 C -0.9305(4) 0.4774(3) 0.8439(3) 0.0217(8) Uani 1 1 d . . .
H30A H -0.8738 0.4319 0.8719 0.026 Uiso 1 1 calc R . .
C31 C -0.8846(4) 0.5394(3) 0.7458(3) 0.0207(8) Uani 1 1 d . . .
H31A H -0.7967 0.5355 0.7064 0.025 Uiso 1 1 calc R . .
C32 C -0.9670(3) 0.6072(3) 0.7050(3) 0.0157(7) Uani 1 1 d . . .
H32A H -0.9346 0.6502 0.6382 0.019 Uiso 1 1 calc R . .
C33 C -1.3599(3) 0.6390(2) 0.7816(2) 0.0129(7) Uani 1 1 d . . .
C34 C -1.4024(4) 0.5557(3) 0.7480(3) 0.0220(8) Uani 1 1 d . . .
H34A H -1.3509 0.5372 0.6867 0.026 Uiso 1 1 calc R . .
C35 C -1.5190(4) 0.4997(3) 0.8032(3) 0.0271(9) Uani 1 1 d . . .
H35A H -1.5470 0.4431 0.7796 0.033 Uiso 1 1 calc R . .
C36 C -1.5944(3) 0.5256(3) 0.8921(3) 0.0227(8) Uani 1 1 d . . .
H36A H -1.6744 0.4871 0.9296 0.027 Uiso 1 1 calc R . .
C37 C -1.5539(3) 0.6074(3) 0.9270(3) 0.0203(8) Uani 1 1 d . . .
H37A H -1.6055 0.6246 0.9888 0.024 Uiso 1 1 calc R . .
C38 C -1.4376(3) 0.6647(3) 0.8714(3) 0.0163(7) Uani 1 1 d . . .
H38A H -1.4109 0.7219 0.8950 0.020 Uiso 1 1 calc R . .
C41 C -1.6328(7) 0.7640(5) 0.5424(5) 0.0360(11) Uani 0.778(3) 1 d PDU A 2
H41A H -1.7199 0.7811 0.5859 0.043 Uiso 0.778(3) 1 calc PR A 2
Cl3 Cl -1.58015(14) 0.87352(13) 0.43661(11) 0.0461(5) Uani 0.778(3) 1 d PDU A 2
Cl4 Cl -1.5289(3) 0.7487(4) 0.6128(2) 0.0883(10) Uani 0.778(3) 1 d PDU A 2
Cl5 Cl -1.6501(2) 0.64520(18) 0.49799(16) 0.0757(7) Uani 0.778(3) 1 d PDU A 2
C41A C -1.627(4) 0.792(3) 0.565(3) 0.064(4) Uani 0.222(3) 1 d PDU A 1
H41B H -1.7124 0.8028 0.6156 0.077 Uiso 0.222(3) 1 calc PR A 1
Cl3A Cl -1.5500(8) 0.9242(8) 0.5029(8) 0.097(3) Uani 0.222(3) 1 d PDU . 1
Cl4A Cl -1.5411(7) 0.7194(4) 0.6246(5) 0.0170(12) Uiso 0.222(3) 1 d PDU A 1
Cl5A Cl -1.6558(8) 0.7344(10) 0.4737(6) 0.082(2) Uani 0.222(3) 1 d PDU A 1


_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 N2 2.166(3) . ?
Ru1 N1 2.172(3) . ?
Ru1 P2 2.2483(8) . ?
Ru1 P1 2.2608(8) . ?
Ru1 Cl1 2.3923(8) . ?
Ru1 Cl2 2.4314(7) . ?
P1 C7 1.826(3) . ?
P1 C6 1.833(3) . ?
P1 C13 1.841(3) . ?
P2 C26 1.832(3) . ?
P2 C33 1.833(3) . ?
P2 C27 1.834(3) . ?
N1 C1 1.448(4) . ?
N1 H1A 0.81(5) . ?
N1 H1B 0.87(5) . ?
N2 C21 1.457(4) . ?
N2 H2A 0.78(4) . ?
N2 H2B 0.80(5) . ?
C1 C2 1.388(5) . ?
C1 C6 1.392(5) . ?
C2 C3 1.387(5) . ?
C2 H2C 0.9500 . ?
C3 C4 1.387(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9500 . ?
C5 C6 1.396(5) . ?
C5 H5A 0.9500 . ?
C7 C8 1.395(5) . ?
C7 C12 1.397(5) . ?
C8 C9 1.387(5) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.393(5) . ?
C13 C14 1.399(5) . ?
C14 C15 1.394(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.376(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16A 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C21 C22 1.372(5) . ?
C21 C26 1.404(5) . ?
C22 C23 1.388(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.386(6) . ?
C23 H23A 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25A 0.9500 . ?
C27 C32 1.392(5) . ?
C27 C28 1.399(5) . ?
C28 C29 1.391(5) . ?
C28 H28A 0.9500 . ?
C29 C30 1.376(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.388(5) . ?
C30 H30A 0.9500 . ?
C31 C32 1.393(5) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.393(5) . ?
C33 C34 1.395(5) . ?
C34 C35 1.385(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.375(6) . ?
C35 H35A 0.9500 . ?
C36 C37 1.381(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.390(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C41 Cl4 1.734(7) . ?
C41 Cl3 1.758(6) . ?
C41 Cl5 1.782(7) . ?
C41 H41A 1.0000 . ?
C41A Cl4A 1.60(3) . ?
C41A Cl5A 1.75(3) . ?
C41A Cl3A 1.79(3) . ?
C41A H41B 1.0000 . ?
Cl3A Cl3A 2.20(2) 2_276 ?

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
N2 Ru1 N1 89.51(11) . . ?
N2 Ru1 P2 81.57(8) . . ?
N1 Ru1 P2 171.03(8) . . ?
N2 Ru1 P1 172.33(8) . . ?
N1 Ru1 P1 82.83(8) . . ?
P2 Ru1 P1 106.10(3) . . ?
N2 Ru1 Cl1 83.65(9) . . ?
N1 Ru1 Cl1 83.03(9) . . ?
P2 Ru1 Cl1 96.75(3) . . ?
P1 Ru1 Cl1 94.93(3) . . ?
N2 Ru1 Cl2 86.67(9) . . ?
N1 Ru1 Cl2 87.87(9) . . ?
P2 Ru1 Cl2 90.74(3) . . ?
P1 Ru1 Cl2 93.46(3) . . ?
Cl1 Ru1 Cl2 166.75(3) . . ?
C7 P1 C6 104.36(15) . . ?
C7 P1 C13 103.57(15) . . ?
C6 P1 C13 101.08(14) . . ?
C7 P1 Ru1 116.75(10) . . ?
C6 P1 Ru1 102.18(11) . . ?
C13 P1 Ru1 125.78(11) . . ?
C26 P2 C33 103.36(15) . . ?
C26 P2 C27 104.22(15) . . ?
C33 P2 C27 100.51(14) . . ?
C26 P2 Ru1 101.87(11) . . ?
C33 P2 Ru1 121.68(11) . . ?
C27 P2 Ru1 122.53(10) . . ?
C1 N1 Ru1 116.5(2) . . ?
C1 N1 H1A 116(3) . . ?
Ru1 N1 H1A 106(3) . . ?
C1 N1 H1B 110(3) . . ?
Ru1 N1 H1B 104(3) . . ?
H1A N1 H1B 103(4) . . ?
C21 N2 Ru1 116.4(2) . . ?
C21 N2 H2A 111(3) . . ?
Ru1 N2 H2A 104(3) . . ?
C21 N2 H2B 107(3) . . ?
Ru1 N2 H2B 116(3) . . ?
H2A N2 H2B 102(4) . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 N1 120.7(3) . . ?
C6 C1 N1 118.7(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 H2C 120.2 . . ?
C1 C2 H2C 120.2 . . ?
C2 C3 C4 120.2(3) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 119.1(3) . . ?
C1 C6 P1 116.7(2) . . ?
C5 C6 P1 124.2(3) . . ?
C8 C7 C12 118.6(3) . . ?
C8 C7 P1 123.4(2) . . ?
C12 C7 P1 117.7(2) . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.8(3) . . ?
C9 C10 H10A 120.1 . . ?
C11 C10 H10A 120.1 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C7 120.8(3) . . ?
C11 C12 H12A 119.6 . . ?
C7 C12 H12A 119.6 . . ?
C18 C13 C14 118.6(3) . . ?
C18 C13 P1 118.1(2) . . ?
C14 C13 P1 123.2(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
C15 C16 C17 119.9(3) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.9(3) . . ?
C17 C18 H18A 119.6 . . ?
C13 C18 H18A 119.6 . . ?
C22 C21 C26 121.4(3) . . ?
C22 C21 N2 121.5(3) . . ?
C26 C21 N2 117.1(3) . . ?
C21 C22 C23 119.7(3) . . ?
C21 C22 H22A 120.2 . . ?
C23 C22 H22A 120.2 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23A 119.9 . . ?
C22 C23 H23A 119.9 . . ?
C25 C24 C23 120.1(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C21 118.1(3) . . ?
C25 C26 P2 126.2(3) . . ?
C21 C26 P2 115.7(2) . . ?
C32 C27 C28 118.5(3) . . ?
C32 C27 P2 121.3(2) . . ?
C28 C27 P2 119.8(3) . . ?
C29 C28 C27 120.8(3) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C29 C30 H30A 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31A 119.9 . . ?
C32 C31 H31A 119.9 . . ?
C31 C32 C27 120.5(3) . . ?
C31 C32 H32A 119.7 . . ?
C27 C32 H32A 119.7 . . ?
C38 C33 C34 118.4(3) . . ?
C38 C33 P2 119.2(2) . . ?
C34 C33 P2 122.3(3) . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C36 C35 C34 120.3(4) . . ?
C36 C35 H35A 119.9 . . ?
C34 C35 H35A 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C35 C36 H36A 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 C33 120.6(3) . . ?
C37 C38 H38A 119.7 . . ?
C33 C38 H38A 119.7 . . ?
Cl4 C41 Cl3 110.8(4) . . ?
Cl4 C41 Cl5 113.9(4) . . ?
Cl3 C41 Cl5 107.4(3) . . ?
Cl4 C41 H41A 108.1 . . ?
Cl3 C41 H41A 108.1 . . ?
Cl5 C41 H41A 108.1 . . ?
Cl4A C41A Cl5A 114(2) . . ?
Cl4A C41A Cl3A 110.1(18) . . ?
Cl5A C41A Cl3A 107.3(18) . . ?
Cl4A C41A H41B 108.4 . . ?
Cl5A C41A H41B 108.4 . . ?
Cl3A C41A H41B 108.4 . . ?
C41A Cl3A Cl3A 153.2(13) . 2_276 ?

_diffrn_measured_fraction_theta_max 0.971
_diffrn_reflns_theta_full        65.60
_diffrn_measured_fraction_theta_full 0.971
_refine_diff_density_max         1.904
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.101
