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

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

data_1_CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1442782'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_audit_creation_date             2012-08-21
_audit_block_code                FNG-PG-506-85
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C51 H39 Cl N O2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C52 H41 Cl3 N O2 P2 Ru'
_chemical_formula_weight         981.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   23.6130(11)
_cell_length_b                   11.5734(10)
_cell_length_c                   17.8300(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.249(5)
_cell_angle_gamma                90.00
_cell_volume                     4331.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50641
_cell_measurement_theta_min      2.613
_cell_measurement_theta_max      33.0991

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 -1.00 0.0650
-1.00 0.00 1.00 0.0650
-1.00 -1.00 0.00 0.0600
2.00 2.00 1.00 0.0900
2.00 -1.00 1.00 0.2300
-3.00 1.00 0.00 0.1400
7.00 -2.00 -1.00 0.2200
0.00 -1.00 3.00 0.2000

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2004
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.86553
_exptl_absorpt_correction_T_max  0.93843

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46611
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         33.11
_reflns_number_total             8226
_reflns_number_gt                7547
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP 5.03, ShelXTL Program Suite (Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'

_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)+(0.0191P)²+9.9716P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8226
_refine_ls_number_parameters     303
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0790
_refine_ls_wR_factor_gt          0.0770
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_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 0.5000 0.872294(13) 0.7500 0.00949(4) Uani 1 2 d S . .
Cl10 Cl 0.53487(4) 0.73979(9) 0.86979(7) 0.01439(15) Uani 0.50 1 d P A .
O12 O 0.54109(16) 0.7130(3) 0.8975(2) 0.0193(5) Uani 0.50 1 d P . .
C11 C 0.52419(16) 0.7706(3) 0.8383(3) 0.0129(5) Uani 0.50 1 d P A .
O1 O 0.52237(5) 1.01037(10) 0.83258(7) 0.01330(19) Uani 0.50 1 d P A 1
N9 N 0.52237(5) 1.01037(10) 0.83258(7) 0.01330(19) Uani 0.50 1 d P A 2
H9 H 0.5374 1.0024 0.8875 0.016 Uiso 0.50 1 calc PR A 2
C2 C 0.51206(6) 1.10855(12) 0.79552(9) 0.0127(2) Uani 1 1 d . . .
C3 C 0.52306(7) 1.21805(12) 0.84111(9) 0.0143(2) Uani 1 1 d . A .
C4 C 0.54326(8) 1.21809(13) 0.92809(10) 0.0185(3) Uani 1 1 d . . .
H4 H 0.5513 1.1468 0.9576 0.022 Uiso 1 1 calc R A .
C5 C 0.55162(9) 1.32073(15) 0.97160(10) 0.0236(3) Uani 1 1 d . A .
H5 H 0.5639 1.3201 1.0303 0.028 Uiso 1 1 calc R . .
C6 C 0.54185(9) 1.42519(14) 0.92845(11) 0.0244(3) Uani 1 1 d . . .
H6 H 0.5484 1.4961 0.9582 0.029 Uiso 1 1 calc R A .
C7 C 0.52256(8) 1.42618(13) 0.84231(11) 0.0214(3) Uani 1 1 d . A .
H7 H 0.5167 1.4981 0.8140 0.026 Uiso 1 1 calc R . .
C8 C 0.51154(7) 1.32304(12) 0.79609(9) 0.0158(2) Uani 1 1 d . . .
P20 P 0.606537(16) 0.86927(3) 0.76685(2) 0.01220(7) Uani 1 1 d . A .
C21 C 0.67298(7) 0.88731(12) 0.87260(9) 0.0141(2) Uani 1 1 d . . .
C22 C 0.66289(7) 0.93635(15) 0.93695(10) 0.0195(3) Uani 1 1 d . A .
H22 H 0.6211 0.9582 0.9265 0.023 Uiso 1 1 calc R . .
C23 C 0.71393(8) 0.95329(17) 1.01648(10) 0.0245(3) Uani 1 1 d . . .
H23 H 0.7069 0.9869 1.0601 0.029 Uiso 1 1 calc R A .
C24 C 0.77504(8) 0.92139(17) 1.03251(11) 0.0248(3) Uani 1 1 d . A .
H24 H 0.8098 0.9342 1.0867 0.030 Uiso 1 1 calc R . .
C25 C 0.78535(8) 0.87080(17) 0.96948(11) 0.0241(3) Uani 1 1 d . . .
H25 H 0.8271 0.8479 0.9806 0.029 Uiso 1 1 calc R A .
C26 C 0.73459(7) 0.85340(14) 0.88985(10) 0.0192(3) Uani 1 1 d . A .
H26 H 0.7418 0.8182 0.8469 0.023 Uiso 1 1 calc R . .
C31 C 0.62923(7) 0.73911(14) 0.72938(9) 0.0169(3) Uani 1 1 d . . .
C32 C 0.60941(8) 0.63284(14) 0.74525(11) 0.0218(3) Uani 1 1 d . A .
H32 H 0.5823 0.6300 0.7714 0.026 Uiso 1 1 calc R . .
C33 C 0.62899(9) 0.53052(17) 0.72320(13) 0.0311(4) Uani 1 1 d . . .
H33 H 0.6153 0.4583 0.7346 0.037 Uiso 1 1 calc R A .
C34 C 0.66811(10) 0.53370(19) 0.68493(13) 0.0349(5) Uani 1 1 d . A .
H34 H 0.6814 0.4637 0.6699 0.042 Uiso 1 1 calc R . .
C35 C 0.68796(10) 0.6381(2) 0.66849(13) 0.0350(4) Uani 1 1 d . . .
H35 H 0.7149 0.6398 0.6420 0.042 Uiso 1 1 calc R A .
C36 C 0.66885(8) 0.74200(17) 0.69045(11) 0.0254(3) Uani 1 1 d . A .
H36 H 0.6827 0.8139 0.6790 0.030 Uiso 1 1 calc R . .
C41 C 0.61562(7) 0.98594(14) 0.70545(10) 0.0192(3) Uani 1 1 d . . .
C42 C 0.64576(9) 1.08801(18) 0.74276(14) 0.0343(5) Uani 1 1 d . A .
H42 H 0.6674 1.0944 0.8025 0.041 Uiso 1 1 calc R . .
C43 C 0.64435(11) 1.1818(2) 0.69250(18) 0.0516(8) Uani 1 1 d . . .
H43 H 0.6653 1.2517 0.7182 0.062 Uiso 1 1 calc R A .
C44 C 0.61259(10) 1.1730(2) 0.60558(17) 0.0472(7) Uani 1 1 d . A .
H44 H 0.6118 1.2370 0.5718 0.057 Uiso 1 1 calc R . .
C45 C 0.58205(10) 1.0719(2) 0.56777(13) 0.0369(5) Uani 1 1 d . . .
H45 H 0.5605 1.0661 0.5080 0.044 Uiso 1 1 calc R A .
C46 C 0.58287(9) 0.97857(18) 0.61700(11) 0.0260(3) Uani 1 1 d . A .
H46 H 0.5612 0.9094 0.5908 0.031 Uiso 1 1 calc R . .
C50 C 0.7152(3) 1.2843(5) 0.9899(3) 0.0444(12) Uani 0.50 1 d PD . .
H50A H 0.7094 1.3581 1.0136 0.053 Uiso 0.50 1 calc PR . .
H50B H 0.6882 1.2253 0.9981 0.053 Uiso 0.50 1 calc PR . .
Cl51 Cl 0.69017(6) 1.30180(11) 0.88160(8) 0.0470(3) Uani 0.50 1 d PD . .
Cl52 Cl 0.79483(8) 1.24224(12) 1.04469(10) 0.0493(3) Uani 0.50 1 d PD . .


_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 C11 1.835(4) 2_656 ?
Ru1 C11 1.835(4) . ?
Ru1 O1 2.0708(11) . ?
Ru1 N9 2.0708(11) 2_656 ?
Ru1 O1 2.0708(11) 2_656 ?
Ru1 P20 2.3933(4) 2_656 ?
Ru1 P20 2.3933(4) . ?
Ru1 Cl10 2.4456(13) 2_656 ?
Ru1 Cl10 2.4457(13) . ?
Cl10 O12 0.544(3) . ?
Cl10 C11 0.613(4) . ?
O12 C11 1.155(4) . ?
O1 C2 1.2804(17) . ?
C2 C2 1.453(3) 2_656 ?
C2 C3 1.4632(19) . ?
C3 C4 1.398(2) . ?
C3 C8 1.412(2) . ?
C4 C5 1.383(2) . ?
C5 C6 1.394(2) . ?
C6 C7 1.388(2) . ?
C7 C8 1.405(2) . ?
C8 C8 1.476(3) 2_656 ?
P20 C41 1.8118(15) . ?
P20 C31 1.8249(15) . ?
P20 C21 1.8307(14) . ?
C21 C22 1.395(2) . ?
C21 C26 1.398(2) . ?
C22 C23 1.392(2) . ?
C23 C24 1.387(2) . ?
C24 C25 1.384(2) . ?
C25 C26 1.391(2) . ?
C31 C32 1.390(2) . ?
C31 C36 1.398(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.378(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.402(3) . ?
C41 C42 1.382(3) . ?
C41 C46 1.406(2) . ?
C42 C43 1.398(3) . ?
C43 C44 1.382(4) . ?
C44 C45 1.378(4) . ?
C45 C46 1.386(3) . ?
C50 Cl52 1.744(5) . ?
C50 Cl51 1.754(5) . ?

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
C11 Ru1 C11 100.2(2) 2_656 . ?
C11 Ru1 O1 169.39(10) 2_656 . ?
C11 Ru1 O1 90.41(10) . . ?
C11 Ru1 N9 90.41(10) 2_656 2_656 ?
C11 Ru1 N9 169.39(10) . 2_656 ?
O1 Ru1 N9 78.99(6) . 2_656 ?
C11 Ru1 O1 90.41(10) 2_656 2_656 ?
C11 Ru1 O1 169.39(10) . 2_656 ?
O1 Ru1 O1 78.99(6) . 2_656 ?
N9 Ru1 O1 0.00(5) 2_656 2_656 ?
C11 Ru1 P20 89.23(10) 2_656 2_656 ?
C11 Ru1 P20 89.70(10) . 2_656 ?
O1 Ru1 P20 90.68(3) . 2_656 ?
N9 Ru1 P20 90.61(3) 2_656 2_656 ?
O1 Ru1 P20 90.61(3) 2_656 2_656 ?
C11 Ru1 P20 89.70(10) 2_656 . ?
C11 Ru1 P20 89.23(10) . . ?
O1 Ru1 P20 90.61(3) . . ?
N9 Ru1 P20 90.68(3) 2_656 . ?
O1 Ru1 P20 90.68(3) 2_656 . ?
P20 Ru1 P20 178.325(19) 2_656 . ?
C11 Ru1 Cl10 1.55(11) 2_656 2_656 ?
C11 Ru1 Cl10 101.26(10) . 2_656 ?
O1 Ru1 Cl10 168.26(4) . 2_656 ?
N9 Ru1 Cl10 89.35(4) 2_656 2_656 ?
O1 Ru1 Cl10 89.35(4) 2_656 2_656 ?
P20 Ru1 Cl10 88.11(2) 2_656 2_656 ?
P20 Ru1 Cl10 90.84(2) . 2_656 ?
C11 Ru1 Cl10 101.26(10) 2_656 . ?
C11 Ru1 Cl10 1.55(10) . . ?
O1 Ru1 Cl10 89.35(4) . . ?
N9 Ru1 Cl10 168.26(4) 2_656 . ?
O1 Ru1 Cl10 168.26(4) 2_656 . ?
P20 Ru1 Cl10 90.84(2) 2_656 . ?
P20 Ru1 Cl10 88.11(2) . . ?
Cl10 Ru1 Cl10 102.34(4) 2_656 . ?
O12 Cl10 C11 172.0(4) . . ?
O12 Cl10 Ru1 174.0(4) . . ?
C11 Cl10 Ru1 4.6(3) . . ?
Cl10 O12 C11 4.2(2) . . ?
Cl10 C11 O12 3.7(2) . . ?
Cl10 C11 Ru1 173.8(4) . . ?
O12 C11 Ru1 175.3(3) . . ?
C2 O1 Ru1 113.05(9) . . ?
O1 C2 C2 117.45(8) . 2_656 ?
O1 C2 C3 122.58(12) . . ?
C2 C2 C3 119.97(8) 2_656 . ?
C4 C3 C8 120.61(13) . . ?
C4 C3 C2 120.01(13) . . ?
C8 C3 C2 119.36(13) . . ?
C5 C4 C3 120.75(14) . . ?
C4 C5 C6 119.36(15) . . ?
C7 C6 C5 120.35(15) . . ?
C6 C7 C8 121.38(15) . . ?
C7 C8 C3 117.49(14) . . ?
C7 C8 C8 121.86(9) . 2_656 ?
C3 C8 C8 120.65(8) . 2_656 ?
C41 P20 C31 104.97(8) . . ?
C41 P20 C21 104.75(7) . . ?
C31 P20 C21 102.38(7) . . ?
C41 P20 Ru1 108.76(5) . . ?
C31 P20 Ru1 115.72(5) . . ?
C21 P20 Ru1 118.91(5) . . ?
C22 C21 C26 119.05(13) . . ?
C22 C21 P20 120.33(11) . . ?
C26 C21 P20 120.62(11) . . ?
C23 C22 C21 120.07(14) . . ?
C24 C23 C22 120.43(15) . . ?
C25 C24 C23 119.91(15) . . ?
C24 C25 C26 120.02(15) . . ?
C25 C26 C21 120.50(15) . . ?
C32 C31 C36 119.12(15) . . ?
C32 C31 P20 118.24(11) . . ?
C36 C31 P20 122.52(13) . . ?
C31 C32 C33 120.58(17) . . ?
C34 C33 C32 120.1(2) . . ?
C35 C34 C33 120.01(17) . . ?
C34 C35 C36 120.64(18) . . ?
C31 C36 C35 119.51(19) . . ?
C42 C41 C46 119.30(16) . . ?
C42 C41 P20 121.56(13) . . ?
C46 C41 P20 118.44(13) . . ?
C41 C42 C43 119.9(2) . . ?
C44 C43 C42 120.2(2) . . ?
C45 C44 C43 120.31(19) . . ?
C44 C45 C46 120.0(2) . . ?
C45 C46 C41 120.3(2) . . ?
Cl52 C50 Cl51 112.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        33.11
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.901
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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_1_I3_1_2CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1442783'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_audit_creation_date             2013-08-14
_audit_block_code                FNG-PG-510-08
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_compound_source        'dichloromethane, hexane'
_chemical_formula_moiety         'C51 H39 Cl N O2 P2 Ru, I3, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C51.50 H40 Cl2 I3 N O2 P2 Ru'
_chemical_formula_weight         1319.45

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'
O O 0.0492 0.0322 '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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   22.047(3)
_cell_length_b                   10.5945(12)
_cell_length_c                   41.837(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.172(8)
_cell_angle_gamma                90
_cell_volume                     9587(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9915
_cell_measurement_theta_min      4.0878
_cell_measurement_theta_max      55.1843

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1510
-1.00 1.00 2.00 0.0720
0.00 -2.00 0.00 0.1360
0.00 2.00 0.00 0.0520
-3.00 -1.00 2.00 0.1850
3.00 1.00 -2.00 0.1320
-2.00 0.00 -4.00 0.1630
2.00 0.00 4.00 0.1420
-1.00 -1.00 2.00 0.1900
1.00 1.00 -3.00 0.1460
0.00 0.00 1.00 0.1480
0.00 0.00 -1.00 0.1690
2.00 0.00 0.00 0.1290
-2.00 0.00 0.00 0.1600
2.00 0.00 -3.00 0.1400

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_F_000             5112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.272
_exptl_absorpt_coefficient_mu    19.800
_shelx_estimated_absorpt_T_min   0.054
_shelx_estimated_absorpt_T_max   0.075
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.01748
_exptl_absorpt_correction_T_max  0.15615

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  'focusing multilayer optic'
_diffrn_measurement_device_type  'Bruker AXS X8 Proteum'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 66.67
_diffrn_reflns_number            92900
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         64.997
_diffrn_reflns_theta_full        65.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8172
_reflns_number_gt                7517
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'PROTEUM2 (Bruker AXS, 2008)'
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XP 5.03, ShelXTL Program Suite (Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0729P)²+72.8343P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8172
_refine_ls_number_parameters     577
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1329
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.17288(2) 0.51161(4) 0.14686(2) 0.02172(14) Uani 1 1 d . . . . .
Cl1 Cl 0.14440(6) 0.59032(14) 0.19675(3) 0.0244(3) Uani 1 1 d . . . . .
O1 O 0.14295(19) 0.6769(4) 0.11876(9) 0.0236(9) Uani 1 1 d . . . . .
C2 C 0.1540(3) 0.6755(6) 0.09014(14) 0.0225(12) Uani 1 1 d . . . . .
C3 C 0.1394(3) 0.7792(6) 0.06800(15) 0.0238(13) Uani 1 1 d . . . . .
C4 C 0.1129(3) 0.8892(6) 0.07817(16) 0.0284(14) Uani 1 1 d . . . . .
H4 H 0.1073 0.8972 0.1000 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0951(3) 0.9851(6) 0.05622(17) 0.0319(15) Uani 1 1 d . . . . .
H5 H 0.0770 1.0596 0.0629 0.038 Uiso 1 1 calc R U . . .
C6 C 0.1036(3) 0.9735(7) 0.02417(17) 0.0363(16) Uani 1 1 d . . . . .
H6 H 0.0911 1.0399 0.0091 0.044 Uiso 1 1 calc R U . . .
C7 C 0.1299(3) 0.8666(6) 0.01439(17) 0.0326(15) Uani 1 1 d . . . . .
H7 H 0.1350 0.8601 -0.0076 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1493(3) 0.7671(6) 0.03562(15) 0.0265(13) Uani 1 1 d . . . . .
C9 C 0.1802(3) 0.6533(6) 0.02610(14) 0.0259(13) Uani 1 1 d . . . . .
C10 C 0.1953(3) 0.6428(7) -0.00515(15) 0.0297(15) Uani 1 1 d . . . . .
H10 H 0.1846 0.7097 -0.0203 0.036 Uiso 1 1 calc R U . . .
C11 C 0.2249(3) 0.5388(7) -0.01417(15) 0.0309(15) Uani 1 1 d . . . . .
H11 H 0.2347 0.5348 -0.0353 0.037 Uiso 1 1 calc R U . . .
C12 C 0.2406(3) 0.4400(7) 0.00729(16) 0.0337(15) Uani 1 1 d . . . . .
H12 H 0.2610 0.3678 0.0010 0.040 Uiso 1 1 calc R U . . .
C13 C 0.2262(3) 0.4467(7) 0.03805(16) 0.0297(14) Uani 1 1 d . . . . .
H13 H 0.2367 0.3786 0.0528 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1965(3) 0.5524(6) 0.04756(14) 0.0246(13) Uani 1 1 d . . . . .
C15 C 0.1827(3) 0.5626(6) 0.08025(15) 0.0248(13) Uani 1 1 d . . . . .
N16 N 0.1938(2) 0.4767(5) 0.10348(12) 0.0250(11) Uani 1 1 d . . . . .
H16 H 0.2105 0.4040 0.0998 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2027(3) 0.3599(7) 0.16558(15) 0.0310(15) Uani 1 1 d . . . . .
O21 O 0.2218(2) 0.2671(5) 0.17675(12) 0.0374(11) Uani 1 1 d . . . . .
P30 P 0.06966(7) 0.42329(15) 0.13319(4) 0.0234(3) Uani 1 1 d . . . . .
C31 C 0.0633(3) 0.2645(6) 0.14926(16) 0.0288(14) Uani 1 1 d . . . . .
C32 C 0.0393(3) 0.1635(6) 0.13001(16) 0.0292(14) Uani 1 1 d . . . . .
H32 H 0.0243 0.1759 0.1074 0.035 Uiso 1 1 calc R U . . .
C33 C 0.0370(3) 0.0438(7) 0.14335(17) 0.0332(15) Uani 1 1 d . . . . .
H33 H 0.0214 -0.0254 0.1298 0.040 Uiso 1 1 calc R U . . .
C34 C 0.0576(3) 0.0256(7) 0.17665(18) 0.0355(16) Uani 1 1 d . . . . .
H34 H 0.0562 -0.0559 0.1859 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0800(3) 0.1260(7) 0.19596(17) 0.0373(17) Uani 1 1 d . . . . .
H35 H 0.0937 0.1131 0.2187 0.045 Uiso 1 1 calc R U . . .
C36 C 0.0832(3) 0.2470(7) 0.18309(17) 0.0340(15) Uani 1 1 d . . . . .
H36 H 0.0984 0.3160 0.1968 0.041 Uiso 1 1 calc R U . . .
C41 C 0.0406(3) 0.4061(6) 0.08952(14) 0.0226(13) Uani 1 1 d . . . . .
C42 C -0.0149(3) 0.4591(6) 0.07451(16) 0.0282(14) Uani 1 1 d . . . . .
H42 H -0.0378 0.5088 0.0869 0.034 Uiso 1 1 calc R U . . .
C43 C -0.0374(3) 0.4401(7) 0.04143(15) 0.0304(14) Uani 1 1 d . . . . .
H43 H -0.0761 0.4752 0.0315 0.037 Uiso 1 1 calc R U . . .
C44 C -0.0039(3) 0.3706(6) 0.02299(15) 0.0288(14) Uani 1 1 d . . . . .
H44 H -0.0195 0.3583 0.0004 0.035 Uiso 1 1 calc R U . . .
C45 C 0.0529(3) 0.3182(6) 0.03756(15) 0.0289(14) Uani 1 1 d . . . . .
H45 H 0.0763 0.2706 0.0250 0.035 Uiso 1 1 calc R U . . .
C46 C 0.0749(3) 0.3368(6) 0.07083(16) 0.0276(14) Uani 1 1 d . . . . .
H46 H 0.1136 0.3019 0.0809 0.033 Uiso 1 1 calc R U . . .
C51 C 0.0099(3) 0.5120(6) 0.14767(14) 0.0265(14) Uani 1 1 d . . . . .
C52 C -0.0391(3) 0.4506(7) 0.15784(16) 0.0336(15) Uani 1 1 d . . . . .
H52 H -0.0403 0.3610 0.1581 0.040 Uiso 1 1 calc R U . . .
C53 C -0.0861(3) 0.5189(7) 0.16754(17) 0.0381(17) Uani 1 1 d . . . . .
H53 H -0.1193 0.4761 0.1743 0.046 Uiso 1 1 calc R U . . .
C54 C -0.0845(3) 0.6484(7) 0.16730(16) 0.0335(15) Uani 1 1 d . . . . .
H54 H -0.1163 0.6950 0.1744 0.040 Uiso 1 1 calc R U . . .
C55 C -0.0368(3) 0.7119(7) 0.15683(17) 0.0349(16) Uani 1 1 d . . . . .
H55 H -0.0365 0.8016 0.1561 0.042 Uiso 1 1 calc R U . . .
C56 C 0.0105(3) 0.6431(7) 0.14734(16) 0.0312(15) Uani 1 1 d . . . . .
H56 H 0.0435 0.6863 0.1406 0.037 Uiso 1 1 calc R U . . .
P60 P 0.27111(7) 0.61176(15) 0.16681(4) 0.0233(3) Uani 1 1 d . . . . .
C61 C 0.3249(3) 0.5181(6) 0.19585(15) 0.0253(13) Uani 1 1 d . . . . .
C62 C 0.3884(3) 0.5104(7) 0.19564(16) 0.0330(15) Uani 1 1 d . . . . .
H62 H 0.4050 0.5554 0.1797 0.040 Uiso 1 1 calc R U . . .
C63 C 0.4266(3) 0.4388(8) 0.21814(16) 0.0361(16) Uani 1 1 d . . . . .
H63 H 0.4695 0.4351 0.2177 0.043 Uiso 1 1 calc R U . . .
C64 C 0.4034(3) 0.3713(7) 0.24163(16) 0.0339(16) Uani 1 1 d . . . . .
H64 H 0.4300 0.3192 0.2567 0.041 Uiso 1 1 calc R U . . .
C65 C 0.3415(3) 0.3805(6) 0.24300(16) 0.0327(15) Uani 1 1 d . . . . .
H65 H 0.3255 0.3362 0.2593 0.039 Uiso 1 1 calc R U . . .
C66 C 0.3028(3) 0.4549(7) 0.22049(15) 0.0293(14) Uani 1 1 d . . . . .
H66 H 0.2605 0.4629 0.2219 0.035 Uiso 1 1 calc R U . . .
C71 C 0.3117(3) 0.6468(6) 0.13350(14) 0.0249(13) Uani 1 1 d . . . . .
C72 C 0.3369(3) 0.5497(6) 0.11830(15) 0.0265(13) Uani 1 1 d . . . . .
H72 H 0.3325 0.4650 0.1250 0.032 Uiso 1 1 calc R U . . .
C73 C 0.3683(3) 0.5741(7) 0.09351(16) 0.0308(15) Uani 1 1 d . . . . .
H73 H 0.3855 0.5066 0.0833 0.037 Uiso 1 1 calc R U . . .
C74 C 0.3748(3) 0.6972(7) 0.08352(16) 0.0327(16) Uani 1 1 d . . . . .
H74 H 0.3980 0.7142 0.0671 0.039 Uiso 1 1 calc R U . . .
C75 C 0.3477(3) 0.7949(6) 0.09726(15) 0.0300(15) Uani 1 1 d . . . . .
H75 H 0.3503 0.8787 0.0895 0.036 Uiso 1 1 calc R U . . .
C76 C 0.3167(3) 0.7710(6) 0.12240(16) 0.0282(14) Uani 1 1 d . . . . .
H76 H 0.2988 0.8387 0.1322 0.034 Uiso 1 1 calc R U . . .
C81 C 0.2679(3) 0.7627(6) 0.18699(15) 0.0273(14) Uani 1 1 d . . . . .
C82 C 0.3126(3) 0.7948(7) 0.21473(16) 0.0327(15) Uani 1 1 d . . . . .
H82 H 0.3430 0.7352 0.2243 0.039 Uiso 1 1 calc R U . . .
C83 C 0.3115(4) 0.9153(7) 0.22786(17) 0.0385(17) Uani 1 1 d . . . . .
H83 H 0.3402 0.9361 0.2472 0.046 Uiso 1 1 calc R U . . .
C84 C 0.2705(4) 1.0038(7) 0.21382(17) 0.0357(16) Uani 1 1 d . . . . .
H84 H 0.2722 1.0868 0.2226 0.043 Uiso 1 1 calc R U . . .
C85 C 0.2258(3) 0.9730(7) 0.18651(17) 0.0350(16) Uani 1 1 d . . . . .
H85 H 0.1965 1.0345 0.1769 0.042 Uiso 1 1 calc R U . . .
C86 C 0.2242(3) 0.8536(6) 0.17356(16) 0.0302(14) Uani 1 1 d . . . . .
H86 H 0.1931 0.8324 0.1553 0.036 Uiso 1 1 calc R U . . .
I91 I 0.23975(2) 0.13461(4) 0.09876(2) 0.03568(14) Uani 1 1 d . . . . .
I92 I 0.35257(2) 0.21231(4) 0.07555(2) 0.02878(13) Uani 1 1 d . . . . .
I93 I 0.46090(2) 0.30502(4) 0.05542(2) 0.03289(14) Uani 1 1 d . . . . .
C95 C -0.0208(7) 0.4656(9) 0.2533(5) 0.067(5) Uani 0.5 1 d D U P . .
H95A H -0.0617 0.4657 0.2385 0.081 Uiso 0.5 1 calc R U P . .
H95B H -0.0261 0.4852 0.2757 0.081 Uiso 0.5 1 calc R U P . .
Cl96 Cl 0.01839(19) 0.3201(4) 0.25159(16) 0.0628(14) Uani 0.5 1 d D . P . .
Cl97 Cl 0.03050(17) 0.5709(4) 0.24006(9) 0.0490(9) Uani 0.5 1 d D . P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru C20 1.852(8) . ?
Ru N16 1.993(5) . ?
Ru O1 2.141(4) . ?
Ru P60 2.4109(16) . ?
Ru P30 2.4241(16) . ?
Ru Cl1 2.4398(14) . ?
O1 C2 1.268(7) . ?
C2 C3 1.433(9) . ?
C2 C15 1.449(9) . ?
C3 C4 1.407(9) . ?
C3 C8 1.418(9) . ?
C4 C5 1.375(9) . ?
C5 C6 1.394(10) . ?
C6 C7 1.371(10) . ?
C7 C8 1.391(10) . ?
C8 C9 1.477(9) . ?
C9 C14 1.398(9) . ?
C9 C10 1.415(9) . ?
C10 C11 1.370(10) . ?
C11 C12 1.379(10) . ?
C12 C13 1.385(9) . ?
C13 C14 1.393(9) . ?
C14 C15 1.462(8) . ?
C15 N16 1.320(8) . ?
C20 O21 1.134(9) . ?
P30 C51 1.816(7) . ?
P30 C31 1.827(7) . ?
P30 C41 1.824(6) . ?
C31 C32 1.381(10) . ?
C31 C36 1.410(9) . ?
C32 C33 1.390(10) . ?
C33 C34 1.393(10) . ?
C34 C35 1.368(11) . ?
C35 C36 1.398(10) . ?
C41 C42 1.382(9) . ?
C41 C46 1.396(9) . ?
C42 C43 1.392(9) . ?
C43 C44 1.380(9) . ?
C44 C45 1.397(10) . ?
C45 C46 1.396(9) . ?
C51 C56 1.389(10) . ?
C51 C52 1.395(9) . ?
C52 C53 1.387(10) . ?
C53 C54 1.373(11) . ?
C54 C55 1.389(10) . ?
C55 C56 1.392(10) . ?
P60 C81 1.817(7) . ?
P60 C61 1.819(7) . ?
P60 C71 1.834(6) . ?
C61 C66 1.394(9) . ?
C61 C62 1.405(9) . ?
C62 C63 1.365(10) . ?
C63 C64 1.391(10) . ?
C64 C65 1.380(10) . ?
C65 C66 1.387(10) . ?
C71 C72 1.381(9) . ?
C71 C76 1.407(9) . ?
C72 C73 1.378(9) . ?
C73 C74 1.385(10) . ?
C74 C75 1.375(10) . ?
C75 C76 1.384(9) . ?
C81 C86 1.399(10) . ?
C81 C82 1.411(10) . ?
C82 C83 1.392(10) . ?
C83 C84 1.354(11) . ?
C84 C85 1.396(10) . ?
C85 C86 1.375(10) . ?
I91 I92 2.9570(7) . ?
I92 I93 2.8563(6) . ?
C95 Cl97 1.753(9) . ?
C95 Cl96 1.776(9) . ?

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
C20 Ru N16 95.6(2) . . ?
C20 Ru O1 171.3(2) . . ?
N16 Ru O1 75.69(18) . . ?
C20 Ru P60 90.8(2) . . ?
N16 Ru P60 92.62(15) . . ?
O1 Ru P60 89.47(12) . . ?
C20 Ru P30 90.3(2) . . ?
N16 Ru P30 94.95(15) . . ?
O1 Ru P30 90.61(12) . . ?
P60 Ru P30 172.22(5) . . ?
C20 Ru Cl1 93.68(19) . . ?
N16 Ru Cl1 170.49(16) . . ?
O1 Ru Cl1 95.01(11) . . ?
P60 Ru Cl1 85.20(5) . . ?
P30 Ru Cl1 87.04(5) . . ?
C2 O1 Ru 114.5(4) . . ?
O1 C2 C3 122.8(6) . . ?
O1 C2 C15 116.9(5) . . ?
C3 C2 C15 120.2(5) . . ?
C4 C3 C8 120.9(6) . . ?
C4 C3 C2 119.6(5) . . ?
C8 C3 C2 119.4(6) . . ?
C5 C4 C3 119.5(6) . . ?
C4 C5 C6 120.2(7) . . ?
C7 C6 C5 120.2(7) . . ?
C6 C7 C8 122.1(6) . . ?
C7 C8 C3 117.2(6) . . ?
C7 C8 C9 123.2(6) . . ?
C3 C8 C9 119.7(6) . . ?
C14 C9 C10 117.1(6) . . ?
C14 C9 C8 121.7(5) . . ?
C10 C9 C8 121.2(6) . . ?
C11 C10 C9 121.9(6) . . ?
C10 C11 C12 120.2(6) . . ?
C11 C12 C13 119.5(6) . . ?
C12 C13 C14 120.7(6) . . ?
C13 C14 C9 120.6(6) . . ?
C13 C14 C15 121.4(6) . . ?
C9 C14 C15 118.0(6) . . ?
N16 C15 C2 112.9(5) . . ?
N16 C15 C14 126.5(6) . . ?
C2 C15 C14 120.6(5) . . ?
C15 N16 Ru 120.0(4) . . ?
O21 C20 Ru 178.8(6) . . ?
C51 P30 C31 104.0(3) . . ?
C51 P30 C41 104.4(3) . . ?
C31 P30 C41 103.8(3) . . ?
C51 P30 Ru 115.5(2) . . ?
C31 P30 Ru 113.8(2) . . ?
C41 P30 Ru 113.9(2) . . ?
C32 C31 C36 119.5(6) . . ?
C32 C31 P30 123.2(5) . . ?
C36 C31 P30 117.3(5) . . ?
C31 C32 C33 120.8(6) . . ?
C32 C33 C34 119.8(7) . . ?
C35 C34 C33 119.6(7) . . ?
C34 C35 C36 121.7(7) . . ?
C35 C36 C31 118.5(7) . . ?
C42 C41 C46 119.1(6) . . ?
C42 C41 P30 121.5(5) . . ?
C46 C41 P30 119.4(5) . . ?
C41 C42 C43 120.5(6) . . ?
C44 C43 C42 120.4(6) . . ?
C43 C44 C45 120.0(6) . . ?
C46 C45 C44 119.2(6) . . ?
C41 C46 C45 120.8(6) . . ?
C56 C51 C52 118.6(6) . . ?
C56 C51 P30 120.4(5) . . ?
C52 C51 P30 121.0(5) . . ?
C53 C52 C51 120.8(7) . . ?
C54 C53 C52 119.9(7) . . ?
C53 C54 C55 120.5(7) . . ?
C54 C55 C56 119.4(7) . . ?
C51 C56 C55 120.8(6) . . ?
C81 P60 C61 104.4(3) . . ?
C81 P60 C71 104.1(3) . . ?
C61 P60 C71 105.5(3) . . ?
C81 P60 Ru 115.8(2) . . ?
C61 P60 Ru 114.6(2) . . ?
C71 P60 Ru 111.3(2) . . ?
C66 C61 C62 118.0(6) . . ?
C66 C61 P60 118.6(5) . . ?
C62 C61 P60 123.3(5) . . ?
C63 C62 C61 120.7(6) . . ?
C62 C63 C64 120.7(6) . . ?
C65 C64 C63 119.7(6) . . ?
C64 C65 C66 119.7(6) . . ?
C65 C66 C61 121.2(6) . . ?
C72 C71 C76 118.7(6) . . ?
C72 C71 P60 119.9(5) . . ?
C76 C71 P60 121.4(5) . . ?
C73 C72 C71 120.8(6) . . ?
C72 C73 C74 120.0(6) . . ?
C75 C74 C73 120.3(6) . . ?
C74 C75 C76 119.9(6) . . ?
C75 C76 C71 120.3(6) . . ?
C86 C81 C82 118.8(6) . . ?
C86 C81 P60 120.3(5) . . ?
C82 C81 P60 120.7(5) . . ?
C83 C82 C81 118.8(7) . . ?
C84 C83 C82 121.7(7) . . ?
C83 C84 C85 120.0(7) . . ?
C86 C85 C84 119.8(7) . . ?
C85 C86 C81 120.8(6) . . ?
I93 I92 I91 175.75(2) . . ?
Cl97 C95 Cl96 101.0(5) . . ?

_refine_diff_density_max         1.905
_refine_diff_density_min         -1.409
_refine_diff_density_rms         0.184

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1442784'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_audit_creation_date             2012-10-26
_audit_block_code                FNG-PG-507-93
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_compound_source        'dichloromethane, toluene'
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H39 Cl2 N O P2 Ru'
_chemical_formula_weight         903.73

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15

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                   31.1458(8)
_cell_length_b                   11.4130(12)
_cell_length_c                   17.5198(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.798(5)
_cell_angle_gamma                90.00
_cell_volume                     5175.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    39374
_cell_measurement_theta_min      2.6239
_cell_measurement_theta_max      33.0963

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 0.00 1.00 0.0400
0.00 0.00 -1.00 0.0400
0.00 1.00 0.00 0.1000
0.00 -1.00 0.00 0.1000
-1.00 0.00 0.00 0.1000
1.00 0.00 0.00 0.0800
-3.00 -1.00 0.00 0.0950
3.00 2.00 0.00 0.0900

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_correction_T_min  0.90550
_exptl_absorpt_correction_T_max  0.96497

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS Enraf-Nonius KappaCCD'
_diffrn_measurement_method       'CCD φ- and ω-scans'
_diffrn_detector_area_resol_mean 18.02
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36548
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.64
_diffrn_reflns_theta_max         33.13
_reflns_number_total             9805
_reflns_number_gt                7645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'DATCOL (Bruker AXS, 2006)'
_computing_cell_refinement       'DENZO (Bruker AXS, 2006)'
_computing_data_reduction        'DENZO (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP 5.03,ShelXTL Program Suite(Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'

_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)+(0.0578P)²+5.5895P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9805
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
O1 O 0.48313(6) 1.47103(13) 0.80061(10) 0.0159(3) Uani 0.50 1 d P A 1
N1 N 0.48313(6) 1.47103(13) 0.80061(10) 0.0159(3) Uani 0.50 1 d P A .
H1 H 0.4712 1.4808 0.8355 0.019 Uiso 0.50 1 calc PR . .
Ru Ru 0.5000 1.606752(17) 0.7500 0.01278(6) Uani 1 2 d S . .
Cl1 Cl 0.476003(19) 1.74359(4) 0.82312(3) 0.01750(9) Uani 1 1 d . A .
C2 C 0.49057(8) 1.36824(16) 0.77956(13) 0.0152(3) Uani 1 1 d . . .
C3 C 0.48232(8) 1.25926(17) 0.81205(13) 0.0174(4) Uani 1 1 d . A .
C4 C 0.46699(8) 1.25929(18) 0.87357(15) 0.0208(4) Uani 1 1 d . . .
H4 H 0.4600 1.3315 0.8917 0.025 Uiso 1 1 calc R A .
C5 C 0.46192(9) 1.1555(2) 0.90802(16) 0.0252(4) Uani 1 1 d . A .
H5 H 0.4524 1.1560 0.9510 0.030 Uiso 1 1 calc R . .
C6 C 0.47089(9) 1.05021(19) 0.87931(17) 0.0263(4) Uani 1 1 d . . .
H6 H 0.4672 0.9784 0.9025 0.032 Uiso 1 1 calc R A .
C7 C 0.48526(9) 1.04895(18) 0.81694(15) 0.0223(4) Uani 1 1 d . A .
H7 H 0.4907 0.9760 0.7976 0.027 Uiso 1 1 calc R . .
C8 C 0.49178(8) 1.15294(17) 0.78221(14) 0.0180(4) Uani 1 1 d . . .
P10 P 0.587896(19) 1.61149(4) 0.88210(3) 0.01496(10) Uani 1 1 d . A .
C11 C 0.59586(9) 1.49104(18) 0.95700(14) 0.0209(4) Uani 1 1 d . . .
C12 C 0.62249(10) 1.3892(2) 0.96447(17) 0.0299(5) Uani 1 1 d . A .
H12 H 0.6409 1.3841 0.9358 0.036 Uiso 1 1 calc R . .
C13 C 0.62195(11) 1.2942(2) 1.0147(2) 0.0416(7) Uani 1 1 d . . .
H13 H 0.6403 1.2246 1.0203 0.050 Uiso 1 1 calc R A .
C14 C 0.59517(11) 1.3006(3) 1.05599(19) 0.0446(8) Uani 1 1 d . A .
H14 H 0.5951 1.2358 1.0900 0.053 Uiso 1 1 calc R . .
C15 C 0.56842(11) 1.4011(3) 1.04796(17) 0.0407(7) Uani 1 1 d . . .
H15 H 0.5500 1.4051 1.0765 0.049 Uiso 1 1 calc R A .
C16 C 0.56811(10) 1.4965(2) 0.99872(15) 0.0290(5) Uani 1 1 d . A .
H16 H 0.5493 1.5652 0.9931 0.035 Uiso 1 1 calc R . .
C21 C 0.64094(8) 1.58962(17) 0.86708(14) 0.0182(4) Uani 1 1 d . . .
C22 C 0.63209(10) 1.5462(3) 0.78601(17) 0.0355(6) Uani 1 1 d . A .
H22 H 0.5977 1.5328 0.7354 0.043 Uiso 1 1 calc R . .
C23 C 0.67301(11) 1.5219(3) 0.7776(2) 0.0444(7) Uani 1 1 d . . .
H23 H 0.6664 1.4916 0.7215 0.053 Uiso 1 1 calc R A .
C24 C 0.72312(10) 1.5417(3) 0.85014(18) 0.0345(6) Uani 1 1 d . A .
H24 H 0.7510 1.5248 0.8441 0.041 Uiso 1 1 calc R . .
C25 C 0.73291(10) 1.5862(3) 0.93173(18) 0.0366(6) Uani 1 1 d . . .
H25 H 0.7675 1.5997 0.9819 0.044 Uiso 1 1 calc R A .
C26 C 0.69194(9) 1.6112(2) 0.94017(16) 0.0311(5) Uani 1 1 d . A .
H26 H 0.6987 1.6431 0.9959 0.037 Uiso 1 1 calc R . .
C31 C 0.60801(8) 1.74180(18) 0.95445(13) 0.0186(4) Uani 1 1 d . . .
C32 C 0.59554(9) 1.85070(19) 0.91268(16) 0.0253(4) Uani 1 1 d . A .
H32 H 0.5760 1.8561 0.8476 0.030 Uiso 1 1 calc R . .
C33 C 0.61135(10) 1.9519(2) 0.96518(18) 0.0313(5) Uani 1 1 d . . .
H33 H 0.6027 2.0263 0.9360 0.038 Uiso 1 1 calc R A .
C34 C 0.63967(9) 1.9451(2) 1.06018(18) 0.0317(5) Uani 1 1 d . A .
H34 H 0.6501 2.0146 1.0959 0.038 Uiso 1 1 calc R . .
C35 C 0.65269(9) 1.8372(2) 1.10271(16) 0.0308(5) Uani 1 1 d . . .
H35 H 0.6724 1.8324 1.1678 0.037 Uiso 1 1 calc R A .
C36 C 0.63697(9) 1.7351(2) 1.05014(15) 0.0254(4) Uani 1 1 d . A .
H36 H 0.6460 1.6608 1.0795 0.031 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.289(2) . ?
O1 Ru 1.9950(15) . ?
Ru N1 1.9950(15) 2_656 ?
Ru O1 1.9950(15) 2_656 ?
Ru Cl1 2.3882(5) . ?
Ru Cl1 2.3882(5) 2_656 ?
Ru P10 2.4093(5) . ?
Ru P10 2.4094(5) 2_656 ?
C2 C2 1.447(4) 2_656 ?
C2 C3 1.449(3) . ?
C3 C4 1.401(3) . ?
C3 C8 1.416(3) . ?
C4 C5 1.378(3) . ?
C5 C6 1.390(3) . ?
C6 C7 1.392(3) . ?
C7 C8 1.399(3) . ?
C8 C8 1.476(4) 2_656 ?
P10 C11 1.820(2) . ?
P10 C31 1.824(2) . ?
P10 C21 1.829(2) . ?
C11 C12 1.391(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.403(3) . ?
C13 C14 1.376(5) . ?
C14 C15 1.378(5) . ?
C15 C16 1.386(3) . ?
C21 C22 1.380(3) . ?
C21 C26 1.400(3) . ?
C22 C23 1.390(3) . ?
C23 C24 1.377(4) . ?
C24 C25 1.382(4) . ?
C25 C26 1.393(3) . ?
C31 C32 1.384(3) . ?
C31 C36 1.395(3) . ?
C32 C33 1.385(3) . ?
C33 C34 1.386(4) . ?
C34 C35 1.378(4) . ?
C35 C36 1.394(3) . ?

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
C2 O1 Ru 116.48(12) . . ?
N1 Ru O1 0.00(5) 2_656 2_656 ?
N1 Ru O1 78.13(8) 2_656 . ?
O1 Ru O1 78.13(8) 2_656 . ?
N1 Ru Cl1 169.90(4) 2_656 . ?
O1 Ru Cl1 169.90(4) 2_656 . ?
O1 Ru Cl1 91.77(4) . . ?
N1 Ru Cl1 91.77(4) 2_656 2_656 ?
O1 Ru Cl1 91.77(4) 2_656 2_656 ?
O1 Ru Cl1 169.90(4) . 2_656 ?
Cl1 Ru Cl1 98.33(2) . 2_656 ?
N1 Ru P10 90.28(5) 2_656 . ?
O1 Ru P10 90.28(5) 2_656 . ?
O1 Ru P10 91.71(5) . . ?
Cl1 Ru P10 89.855(17) . . ?
Cl1 Ru P10 88.464(18) 2_656 . ?
N1 Ru P10 91.71(5) 2_656 2_656 ?
O1 Ru P10 91.71(5) 2_656 2_656 ?
O1 Ru P10 90.28(5) . 2_656 ?
Cl1 Ru P10 88.462(18) . 2_656 ?
Cl1 Ru P10 89.854(18) 2_656 2_656 ?
P10 Ru P10 177.43(3) . 2_656 ?
O1 C2 C2 114.45(11) . 2_656 ?
O1 C2 C3 124.71(17) . . ?
C2 C2 C3 120.82(11) 2_656 . ?
C4 C3 C8 120.96(18) . . ?
C4 C3 C2 120.86(18) . . ?
C8 C3 C2 118.15(17) . . ?
C5 C4 C3 120.5(2) . . ?
C4 C5 C6 119.3(2) . . ?
C5 C6 C7 120.7(2) . . ?
C6 C7 C8 121.4(2) . . ?
C7 C8 C3 117.12(18) . . ?
C7 C8 C8 121.91(12) . 2_656 ?
C3 C8 C8 120.96(11) . 2_656 ?
C11 P10 C31 104.98(10) . . ?
C11 P10 C21 103.24(10) . . ?
C31 P10 C21 102.87(10) . . ?
C11 P10 Ru 107.58(7) . . ?
C31 P10 Ru 116.95(7) . . ?
C21 P10 Ru 119.56(7) . . ?
C12 C11 C16 119.6(2) . . ?
C12 C11 P10 122.27(18) . . ?
C16 C11 P10 117.62(17) . . ?
C11 C12 C13 119.3(3) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 120.0(2) . . ?
C14 C15 C16 120.8(3) . . ?
C15 C16 C11 119.6(3) . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 P10 121.20(17) . . ?
C26 C21 P10 120.02(16) . . ?
C21 C22 C23 120.7(2) . . ?
C24 C23 C22 120.3(2) . . ?
C23 C24 C25 120.0(2) . . ?
C24 C25 C26 119.8(2) . . ?
C25 C26 C21 120.4(2) . . ?
C32 C31 C36 119.22(19) . . ?
C32 C31 P10 118.55(15) . . ?
C36 C31 P10 122.20(17) . . ?
C31 C32 C33 120.4(2) . . ?
C32 C33 C34 120.3(2) . . ?
C35 C34 C33 119.9(2) . . ?
C34 C35 C36 120.0(2) . . ?
C35 C36 C31 120.2(2) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        33.13
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.926
_refine_diff_density_min         -1.420
_refine_diff_density_rms         0.107

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.250 -0.119 0.168 757 146 ' '
2 0.750 -0.115 0.398 757 146 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_3_I3
_database_code_depnum_ccdc_archive 'CCDC 1442785'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C64 H48 Cl3 N2 O2 P2 Ru2, I3, 0.25(I2), 0.25(C7H8)'
_chemical_formula_sum            'C65.75 H50 Cl3 I3.50 N2 O2 P2 Ru2'
_chemical_formula_weight         1714.65

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   17.340(2)
_cell_length_b                   22.082(2)
_cell_length_c                   33.227(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.092(4)
_cell_angle_gamma                90
_cell_volume                     12690(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    134(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      26.50

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_F_000             6632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.21
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_max          0.45
_exptl_absorpt_coefficient_mu    2.401
_shelx_estimated_absorpt_T_min   0.411
_shelx_estimated_absorpt_T_max   0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.651
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      134(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104110
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.805
_diffrn_reflns_theta_max         26.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             48580
_reflns_number_gt                43477
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.950
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'XP 5.03, ShelXTL (Siemens 1994)'
_computing_publication_material  'CIFTAB, (Sheldrick 2013'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0358P)²+108.8397P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.439(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         48580
_refine_ls_number_parameters     2896
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1196
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.81079(5) 0.05997(4) -0.00422(3) 0.01610(17) Uani 1 1 d . . . . .
Ru2 Ru 0.85845(5) 0.08872(4) 0.08730(2) 0.01376(17) Uani 1 1 d . . . . .
Cl1 Cl 0.83705(15) 0.15681(12) 0.03213(8) 0.0175(5) Uani 1 1 d . . . . .
Cl2 Cl 0.92374(15) 0.02784(12) 0.03924(8) 0.0189(5) Uani 1 1 d . . . . .
Cl3 Cl 0.74353(14) 0.03685(12) 0.05480(7) 0.0176(5) Uani 1 1 d . . . . .
O1 O 0.8587(5) 0.0909(4) -0.0549(2) 0.0218(17) Uani 1 1 d . . . . .
C2 C 0.8107(7) 0.1112(5) -0.0826(3) 0.020(2) Uani 1 1 d . . . . .
C3 C 0.8325(8) 0.1299(6) -0.1217(4) 0.030(3) Uani 1 1 d . . . . .
C4 C 0.9092(9) 0.1269(7) -0.1309(4) 0.040(3) Uani 1 1 d . . . . .
H4 H 0.9478 0.1130 -0.1113 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9293(10) 0.1444(8) -0.1688(5) 0.049(4) Uani 1 1 d . . . . .
H5 H 0.9816 0.1423 -0.1756 0.059 Uiso 1 1 calc R U . . .
C6 C 0.8720(10) 0.1648(9) -0.1967(5) 0.052(4) Uani 1 1 d . . . . .
H6 H 0.8855 0.1775 -0.2226 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7965(10) 0.1672(8) -0.1877(4) 0.045(4) Uani 1 1 d . . . . .
H7 H 0.7585 0.1809 -0.2076 0.054 Uiso 1 1 calc R U . . .
C8 C 0.7741(8) 0.1500(6) -0.1500(4) 0.031(3) Uani 1 1 d . . . . .
C9 C 0.6916(9) 0.1532(6) -0.1407(4) 0.034(3) Uani 1 1 d . . . . .
C10 C 0.6331(10) 0.1717(6) -0.1681(4) 0.037(4) Uani 1 1 d . . . . .
H10 H 0.6464 0.1828 -0.1944 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5581(10) 0.1750(7) -0.1599(4) 0.042(4) Uani 1 1 d . . . . .
H11 H 0.5197 0.1872 -0.1802 0.051 Uiso 1 1 calc R U . . .
C12 C 0.5378(9) 0.1602(7) -0.1210(4) 0.038(3) Uani 1 1 d . . . . .
H12 H 0.4856 0.1632 -0.1142 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5949(8) 0.1414(6) -0.0928(4) 0.031(3) Uani 1 1 d . . . . .
H13 H 0.5813 0.1307 -0.0665 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6703(7) 0.1376(5) -0.1016(3) 0.023(2) Uani 1 1 d . . . . .
C15 C 0.7295(7) 0.1138(5) -0.0723(4) 0.023(3) Uani 1 1 d . . . . .
N16 N 0.7218(6) 0.0936(4) -0.0361(3) 0.0194(19) Uani 1 1 d . . . . .
H16 H 0.6764 0.0949 -0.0260 0.023 Uiso 1 1 calc R U . . .
O21 O 0.8593(4) 0.0304(4) 0.1359(2) 0.0193(16) Uani 1 1 d . . . . .
C22 C 0.8283(6) 0.0513(5) 0.1664(3) 0.020(2) Uani 1 1 d . . . . .
C23 C 0.8199(6) 0.0182(6) 0.2034(3) 0.021(2) Uani 1 1 d . . . . .
C24 C 0.8381(7) -0.0432(6) 0.2054(4) 0.031(3) Uani 1 1 d . . . . .
H24 H 0.8587 -0.0628 0.1831 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8259(8) -0.0756(7) 0.2403(4) 0.039(3) Uani 1 1 d . . . . .
H25 H 0.8373 -0.1176 0.2420 0.047 Uiso 1 1 calc R U . . .
C26 C 0.7969(8) -0.0455(7) 0.2725(4) 0.037(3) Uani 1 1 d . . . . .
H26 H 0.7888 -0.0673 0.2964 0.044 Uiso 1 1 calc R U . . .
C27 C 0.7796(7) 0.0154(8) 0.2706(4) 0.036(3) Uani 1 1 d . . . . .
H27 H 0.7586 0.0344 0.2930 0.044 Uiso 1 1 calc R U . . .
C28 C 0.7923(6) 0.0501(6) 0.2361(3) 0.023(3) Uani 1 1 d . . . . .
C29 C 0.7728(6) 0.1139(6) 0.2344(4) 0.026(3) Uani 1 1 d . . . . .
C30 C 0.7561(8) 0.1478(7) 0.2678(4) 0.037(3) Uani 1 1 d . . . . .
H30 H 0.7582 0.1288 0.2935 0.044 Uiso 1 1 calc R U . . .
C31 C 0.7365(9) 0.2084(7) 0.2650(4) 0.040(4) Uani 1 1 d . . . . .
H31 H 0.7269 0.2306 0.2886 0.048 Uiso 1 1 calc R U . . .
C32 C 0.7310(8) 0.2359(7) 0.2282(4) 0.037(3) Uani 1 1 d . . . . .
H32 H 0.7159 0.2773 0.2262 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7469(7) 0.2048(6) 0.1940(3) 0.024(3) Uani 1 1 d . . . . .
H33 H 0.7428 0.2245 0.1685 0.029 Uiso 1 1 calc R U . . .
C34 C 0.7691(6) 0.1445(6) 0.1968(3) 0.021(2) Uani 1 1 d . . . . .
C35 C 0.7973(6) 0.1126(5) 0.1620(3) 0.016(2) Uani 1 1 d . . . . .
N36 N 0.8010(5) 0.1336(4) 0.1260(3) 0.0161(18) Uani 1 1 d . . . . .
H36 H 0.7779 0.1679 0.1189 0.019 Uiso 1 1 calc R U . . .
P1 P 0.80287(17) -0.03327(13) -0.03488(8) 0.0187(6) Uani 1 1 d . . . . .
C41 C 0.8926(7) -0.0561(5) -0.0569(3) 0.022(2) Uani 1 1 d . . . . .
C42 C 0.8943(8) -0.1094(6) -0.0788(4) 0.030(3) Uani 1 1 d . . . . .
H42 H 0.8509 -0.1357 -0.0795 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9566(8) -0.1251(6) -0.0993(4) 0.032(3) Uani 1 1 d . . . . .
H43 H 0.9557 -0.1606 -0.1154 0.038 Uiso 1 1 calc R U . . .
C44 C 1.0214(8) -0.0878(7) -0.0962(4) 0.036(3) Uani 1 1 d . . . . .
H44 H 1.0654 -0.0985 -0.1101 0.043 Uiso 1 1 calc R U . . .
C45 C 1.0231(8) -0.0363(6) -0.0735(4) 0.035(3) Uani 1 1 d . . . . .
H45 H 1.0684 -0.0119 -0.0712 0.041 Uiso 1 1 calc R U . . .
C46 C 0.9592(7) -0.0199(6) -0.0540(4) 0.027(3) Uani 1 1 d . . . . .
H46 H 0.9601 0.0162 -0.0384 0.032 Uiso 1 1 calc R U . . .
C51 C 0.7753(7) -0.0981(5) -0.0053(4) 0.023(2) Uani 1 1 d . . . . .
C52 C 0.7267(9) -0.1435(6) -0.0221(4) 0.034(3) Uani 1 1 d . . . . .
H52 H 0.7076 -0.1410 -0.0496 0.041 Uiso 1 1 calc R U . . .
C53 C 0.7069(9) -0.1914(7) 0.0009(4) 0.037(3) Uani 1 1 d . . . . .
H53 H 0.6747 -0.2224 -0.0109 0.044 Uiso 1 1 calc R U . . .
C54 C 0.7330(9) -0.1955(6) 0.0411(4) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.7167 -0.2279 0.0573 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7823(10) -0.1527(7) 0.0572(4) 0.043(4) Uani 1 1 d . . . . .
H55 H 0.8019 -0.1564 0.0845 0.051 Uiso 1 1 calc R U . . .
C56 C 0.8045(8) -0.1040(6) 0.0348(4) 0.031(3) Uani 1 1 d . . . . .
H56 H 0.8393 -0.0747 0.0466 0.038 Uiso 1 1 calc R U . . .
C61 C 0.7336(7) -0.0308(5) -0.0788(3) 0.022(2) Uani 1 1 d . . . . .
C62 C 0.7568(8) -0.0191(6) -0.1173(3) 0.027(3) Uani 1 1 d . . . . .
H62 H 0.8103 -0.0168 -0.1217 0.033 Uiso 1 1 calc R U . . .
C65 C 0.6004(8) -0.0261(7) -0.1059(4) 0.038(3) Uani 1 1 d . . . . .
H65 H 0.5469 -0.0290 -0.1019 0.045 Uiso 1 1 calc R U . . .
C63 C 0.7019(9) -0.0107(6) -0.1491(4) 0.036(3) Uani 1 1 d . . . . .
H63 H 0.7183 -0.0019 -0.1751 0.044 Uiso 1 1 calc R U . . .
C64 C 0.6247(9) -0.0149(7) -0.1439(4) 0.039(3) Uani 1 1 d . . . . .
H64 H 0.5879 -0.0101 -0.1663 0.047 Uiso 1 1 calc R U . . .
C66 C 0.6553(8) -0.0330(6) -0.0736(4) 0.034(3) Uani 1 1 d . . . . .
H66 H 0.6385 -0.0395 -0.0474 0.041 Uiso 1 1 calc R U . . .
P2 P 0.97093(16) 0.13841(13) 0.10760(9) 0.0177(6) Uani 1 1 d . . . . .
C71 C 1.0477(7) 0.0945(6) 0.1348(3) 0.025(3) Uani 1 1 d . . . . .
C72 C 1.1180(8) 0.1224(7) 0.1453(4) 0.037(3) Uani 1 1 d . . . . .
H72 H 1.1249 0.1643 0.1404 0.045 Uiso 1 1 calc R U . . .
C73 C 1.1777(8) 0.0880(7) 0.1629(5) 0.040(3) Uani 1 1 d . . . . .
H73 H 1.2255 0.1071 0.1707 0.048 Uiso 1 1 calc R U . . .
C74 C 1.1699(8) 0.0260(7) 0.1696(4) 0.039(3) Uani 1 1 d . . . . .
H74 H 1.2125 0.0027 0.1806 0.046 Uiso 1 1 calc R U . . .
C75 C 1.0985(8) -0.0011(6) 0.1599(4) 0.032(3) Uani 1 1 d . . . . .
H75 H 1.0907 -0.0427 0.1656 0.039 Uiso 1 1 calc R U . . .
C76 C 1.0382(6) 0.0338(6) 0.1414(3) 0.023(2) Uani 1 1 d . . . . .
H76 H 0.9903 0.0151 0.1333 0.027 Uiso 1 1 calc R U . . .
C81 C 0.9524(6) 0.2030(5) 0.1401(3) 0.021(2) Uani 1 1 d . . . . .
C82 C 0.9828(8) 0.2089(6) 0.1791(4) 0.032(3) Uani 1 1 d . . . . .
H82 H 1.0177 0.1792 0.1902 0.038 Uiso 1 1 calc R U . . .
C83 C 0.9630(11) 0.2580(7) 0.2026(5) 0.053(5) Uani 1 1 d . . . . .
H83 H 0.9867 0.2625 0.2291 0.064 Uiso 1 1 calc R U . . .
C84 C 0.9101(10) 0.2994(6) 0.1881(4) 0.044(4) Uani 1 1 d . . . . .
H84 H 0.8956 0.3319 0.2048 0.052 Uiso 1 1 calc R U . . .
C85 C 0.8772(8) 0.2943(6) 0.1489(4) 0.031(3) Uani 1 1 d . . . . .
H85 H 0.8408 0.3233 0.1383 0.037 Uiso 1 1 calc R U . . .
C86 C 0.8985(7) 0.2460(5) 0.1254(4) 0.025(3) Uani 1 1 d . . . . .
H86 H 0.8759 0.2422 0.0986 0.030 Uiso 1 1 calc R U . . .
C91 C 1.0234(6) 0.1695(6) 0.0664(4) 0.022(2) Uani 1 1 d . . . . .
C92 C 1.0221(8) 0.2307(6) 0.0559(4) 0.031(3) Uani 1 1 d . . . . .
H92 H 0.9938 0.2585 0.0710 0.037 Uiso 1 1 calc R U . . .
C93 C 1.0619(8) 0.2516(7) 0.0236(4) 0.039(3) Uani 1 1 d . . . . .
H93 H 1.0599 0.2933 0.0164 0.046 Uiso 1 1 calc R U . . .
C94 C 1.1043(8) 0.2111(8) 0.0021(4) 0.041(4) Uani 1 1 d . . . . .
H94 H 1.1320 0.2246 -0.0198 0.049 Uiso 1 1 calc R U . . .
C95 C 1.1054(8) 0.1512(8) 0.0130(5) 0.045(4) Uani 1 1 d . . . . .
H95 H 1.1333 0.1233 -0.0022 0.054 Uiso 1 1 calc R U . . .
C96 C 1.0677(8) 0.1304(7) 0.0450(4) 0.036(3) Uani 1 1 d . . . . .
H96 H 1.0718 0.0889 0.0526 0.044 Uiso 1 1 calc R U . . .
Ru3 Ru 0.36809(5) 0.77833(4) -0.02201(2) 0.01531(17) Uani 1 1 d . . . . .
Ru4 Ru 0.44457(5) 0.69326(4) -0.08388(3) 0.01526(17) Uani 1 1 d . . . . .
Cl4 Cl 0.41136(16) 0.67106(12) -0.01660(8) 0.0186(5) Uani 1 1 d . . . . .
Cl5 Cl 0.31722(15) 0.74583(12) -0.08725(8) 0.0182(5) Uani 1 1 d . . . . .
Cl6 Cl 0.48917(14) 0.78918(12) -0.05424(8) 0.0179(5) Uani 1 1 d . . . . .
O101 O 0.4010(4) 0.7954(3) 0.0375(2) 0.0175(16) Uani 1 1 d . . . . .
C102 C 0.3457(7) 0.7935(5) 0.0603(3) 0.020(2) Uani 1 1 d . . . . .
C103 C 0.3559(7) 0.8083(5) 0.1031(4) 0.024(3) Uani 1 1 d . . . . .
C104 C 0.4286(8) 0.8214(5) 0.1207(4) 0.027(3) Uani 1 1 d . . . . .
H104 H 0.4726 0.8185 0.1054 0.033 Uiso 1 1 calc R U . . .
C105 C 0.4374(9) 0.8389(6) 0.1612(4) 0.035(3) Uani 1 1 d . . . . .
H105 H 0.4868 0.8493 0.1735 0.042 Uiso 1 1 calc R U . . .
C106 C 0.3724(9) 0.8408(6) 0.1831(4) 0.037(3) Uani 1 1 d . . . . .
H106 H 0.3778 0.8529 0.2105 0.044 Uiso 1 1 calc R U . . .
C107 C 0.3011(9) 0.8258(6) 0.1665(4) 0.033(3) Uani 1 1 d . . . . .
H107 H 0.2580 0.8267 0.1826 0.039 Uiso 1 1 calc R U . . .
C108 C 0.2903(8) 0.8088(6) 0.1258(4) 0.029(3) Uani 1 1 d . . . . .
C109 C 0.2134(7) 0.7926(6) 0.1072(4) 0.027(3) Uani 1 1 d . . . . .
C110 C 0.1474(8) 0.7947(7) 0.1289(4) 0.037(3) Uani 1 1 d . . . . .
H110 H 0.1518 0.8077 0.1563 0.045 Uiso 1 1 calc R U . . .
C111 C 0.0756(9) 0.7783(8) 0.1114(4) 0.043(4) Uani 1 1 d . . . . .
H111 H 0.0317 0.7794 0.1269 0.051 Uiso 1 1 calc R U . . .
C112 C 0.0672(8) 0.7604(7) 0.0715(4) 0.040(3) Uani 1 1 d . . . . .
H112 H 0.0176 0.7501 0.0596 0.048 Uiso 1 1 calc R U . . .
C113 C 0.1303(7) 0.7575(6) 0.0494(4) 0.028(3) Uani 1 1 d . . . . .
H113 H 0.1246 0.7442 0.0221 0.033 Uiso 1 1 calc R U . . .
C114 C 0.2039(7) 0.7742(5) 0.0667(3) 0.022(2) Uani 1 1 d . . . . .
C115 C 0.2710(6) 0.7763(5) 0.0428(3) 0.017(2) Uani 1 1 d . . . . .
N116 N 0.2727(5) 0.7654(4) 0.0044(3) 0.0188(19) Uani 1 1 d . . . . .
H116 H 0.2310 0.7522 -0.0096 0.023 Uiso 1 1 calc R U . . .
O121 O 0.4522(4) 0.7042(4) -0.1450(2) 0.0199(17) Uani 1 1 d . . . . .
C122 C 0.4340(6) 0.6559(5) -0.1654(3) 0.017(2) Uani 1 1 d . . . . .
C123 C 0.4401(6) 0.6528(6) -0.2084(3) 0.021(2) Uani 1 1 d . . . . .
C124 C 0.4614(7) 0.7041(6) -0.2301(3) 0.024(3) Uani 1 1 d . . . . .
H124 H 0.4725 0.7414 -0.2166 0.029 Uiso 1 1 calc R U . . .
C125 C 0.4659(8) 0.6995(7) -0.2713(4) 0.031(3) Uani 1 1 d . . . . .
H125 H 0.4783 0.7340 -0.2867 0.037 Uiso 1 1 calc R U . . .
C126 C 0.4523(7) 0.6444(7) -0.2898(4) 0.032(3) Uani 1 1 d . . . . .
H126 H 0.4567 0.6415 -0.3181 0.038 Uiso 1 1 calc R U . . .
C127 C 0.4329(7) 0.5943(6) -0.2696(4) 0.028(3) Uani 1 1 d . . . . .
H127 H 0.4238 0.5575 -0.2840 0.034 Uiso 1 1 calc R U . . .
C128 C 0.4259(6) 0.5955(6) -0.2272(3) 0.023(3) Uani 1 1 d . . . . .
C129 C 0.4033(6) 0.5430(5) -0.2049(3) 0.021(2) Uani 1 1 d . . . . .
C130 C 0.3942(7) 0.4854(6) -0.2225(4) 0.028(3) Uani 1 1 d . . . . .
H130 H 0.4055 0.4804 -0.2499 0.033 Uiso 1 1 calc R U . . .
C131 C 0.3698(8) 0.4361(6) -0.2017(4) 0.031(3) Uani 1 1 d . . . . .
H131 H 0.3623 0.3983 -0.2150 0.038 Uiso 1 1 calc R U . . .
C132 C 0.3560(7) 0.4414(6) -0.1611(4) 0.029(3) Uani 1 1 d . . . . .
H132 H 0.3393 0.4073 -0.1466 0.034 Uiso 1 1 calc R U . . .
C133 C 0.3668(7) 0.4970(5) -0.1420(3) 0.020(2) Uani 1 1 d . . . . .
H133 H 0.3580 0.5009 -0.1142 0.024 Uiso 1 1 calc R U . . .
C134 C 0.3911(6) 0.5479(5) -0.1637(4) 0.020(2) Uani 1 1 d . . . . .
C135 C 0.4081(5) 0.6046(5) -0.1436(3) 0.015(2) Uani 1 1 d . U . . .
N136 N 0.4051(5) 0.6168(4) -0.1053(3) 0.0168(19) Uani 1 1 d . . . . .
H136 H 0.3852 0.5904 -0.0892 0.020 Uiso 1 1 calc R U . . .
P3 P 0.34678(16) 0.88000(13) -0.03143(8) 0.0159(5) Uani 1 1 d . . . . .
C141 C 0.4312(7) 0.9275(5) -0.0165(3) 0.020(2) Uani 1 1 d . . . . .
C142 C 0.4320(7) 0.9874(6) -0.0305(4) 0.026(3) Uani 1 1 d . . . . .
H142 H 0.3926 1.0015 -0.0496 0.032 Uiso 1 1 calc R U . . .
C143 C 0.4909(7) 1.0256(6) -0.0162(4) 0.027(3) Uani 1 1 d . . . . .
H143 H 0.4918 1.0663 -0.0254 0.032 Uiso 1 1 calc R U . . .
C144 C 0.5490(7) 1.0048(6) 0.0117(3) 0.024(3) Uani 1 1 d . . . . .
H144 H 0.5888 1.0316 0.0217 0.029 Uiso 1 1 calc R U . . .
C145 C 0.5488(7) 0.9453(6) 0.0247(4) 0.025(3) Uani 1 1 d . . . . .
H145 H 0.5892 0.9311 0.0432 0.029 Uiso 1 1 calc R U . . .
C146 C 0.4911(6) 0.9070(6) 0.0112(4) 0.023(2) Uani 1 1 d . . . . .
H146 H 0.4911 0.8663 0.0205 0.027 Uiso 1 1 calc R U . . .
C151 C 0.3175(7) 0.9066(5) -0.0827(4) 0.023(2) Uani 1 1 d . . . . .
C152 C 0.3598(8) 0.8851(6) -0.1136(3) 0.029(3) Uani 1 1 d . . . . .
H152 H 0.4009 0.8571 -0.1081 0.035 Uiso 1 1 calc R U . . .
C153 C 0.3409(9) 0.9051(7) -0.1526(4) 0.040(3) Uani 1 1 d . . . . .
H153 H 0.3704 0.8912 -0.1738 0.048 Uiso 1 1 calc R U . . .
C154 C 0.2817(10) 0.9437(8) -0.1613(5) 0.049(4) Uani 1 1 d . . . . .
H154 H 0.2686 0.9555 -0.1884 0.059 Uiso 1 1 calc R U . . .
C155 C 0.2408(10) 0.9657(8) -0.1307(5) 0.052(4) Uani 1 1 d . . . . .
H155 H 0.2004 0.9942 -0.1365 0.063 Uiso 1 1 calc R U . . .
C156 C 0.2576(8) 0.9469(6) -0.0914(4) 0.035(3) Uani 1 1 d . . . . .
H156 H 0.2282 0.9616 -0.0704 0.042 Uiso 1 1 calc R U . . .
C161 C 0.2718(7) 0.9068(5) 0.0007(3) 0.019(2) Uani 1 1 d . . . . .
C162 C 0.2930(8) 0.9333(6) 0.0370(4) 0.029(3) Uani 1 1 d . . . . .
H162 H 0.3459 0.9414 0.0444 0.034 Uiso 1 1 calc R U . . .
C163 C 0.2359(8) 0.9484(6) 0.0635(4) 0.033(3) Uani 1 1 d . . . . .
H163 H 0.2503 0.9658 0.0891 0.040 Uiso 1 1 calc R U . . .
C164 C 0.1591(9) 0.9378(7) 0.0520(4) 0.043(4) Uani 1 1 d . . . . .
H164 H 0.1207 0.9491 0.0696 0.052 Uiso 1 1 calc R U . . .
C165 C 0.1370(7) 0.9111(7) 0.0153(4) 0.036(3) Uani 1 1 d . . . . .
H165 H 0.0838 0.9042 0.0078 0.043 Uiso 1 1 calc R U . . .
C166 C 0.1939(8) 0.8943(6) -0.0107(4) 0.030(3) Uani 1 1 d . . . . .
H166 H 0.1798 0.8748 -0.0357 0.035 Uiso 1 1 calc R U . . .
P4 P 0.57202(16) 0.66423(13) -0.08112(9) 0.0177(6) Uani 1 1 d . . . . .
C171 C 0.5847(6) 0.6001(5) -0.1145(3) 0.020(2) Uani 1 1 d . . . . .
C172 C 0.5667(6) 0.5419(5) -0.1014(4) 0.023(3) Uani 1 1 d . . . . .
H172 H 0.5509 0.5359 -0.0750 0.028 Uiso 1 1 calc R U . . .
C173 C 0.5722(8) 0.4927(6) -0.1275(4) 0.031(3) Uani 1 1 d . . . . .
H173 H 0.5603 0.4530 -0.1188 0.037 Uiso 1 1 calc R U . . .
C174 C 0.5951(7) 0.5022(6) -0.1664(4) 0.031(3) Uani 1 1 d . . . . .
H174 H 0.5994 0.4688 -0.1841 0.037 Uiso 1 1 calc R U . . .
C175 C 0.6116(7) 0.5594(6) -0.1792(4) 0.029(3) Uani 1 1 d . . . . .
H175 H 0.6260 0.5658 -0.2059 0.035 Uiso 1 1 calc R U . . .
C176 C 0.6071(6) 0.6077(6) -0.1532(4) 0.023(2) Uani 1 1 d . . . . .
H176 H 0.6197 0.6471 -0.1622 0.028 Uiso 1 1 calc R U . . .
C181 C 0.6380(7) 0.7205(5) -0.1001(3) 0.018(2) Uani 1 1 d . . . . .
C182 C 0.7152(7) 0.7164(5) -0.0920(4) 0.024(3) Uani 1 1 d . . . . .
H182 H 0.7355 0.6854 -0.0745 0.029 Uiso 1 1 calc R U . . .
C183 C 0.7658(7) 0.7567(6) -0.1088(4) 0.029(3) Uani 1 1 d . . . . .
H183 H 0.8200 0.7526 -0.1028 0.035 Uiso 1 1 calc R U . . .
C184 C 0.7378(8) 0.8019(6) -0.1337(4) 0.030(3) Uani 1 1 d . . . . .
H184 H 0.7725 0.8295 -0.1448 0.036 Uiso 1 1 calc R U . . .
C185 C 0.6597(7) 0.8078(6) -0.1427(4) 0.030(3) Uani 1 1 d . . . . .
H185 H 0.6404 0.8389 -0.1605 0.036 Uiso 1 1 calc R U . . .
C186 C 0.6087(7) 0.7680(6) -0.1256(3) 0.024(3) Uani 1 1 d . . . . .
H186 H 0.5545 0.7727 -0.1310 0.028 Uiso 1 1 calc R U . . .
C191 C 0.6206(7) 0.6421(5) -0.0328(3) 0.022(2) Uani 1 1 d . . . . .
C192 C 0.6001(7) 0.6722(5) 0.0021(4) 0.024(2) Uani 1 1 d . . . . .
H192 H 0.5618 0.7030 0.0006 0.029 Uiso 1 1 calc R U . . .
C193 C 0.6381(8) 0.6554(6) 0.0392(4) 0.032(3) Uani 1 1 d . . . . .
H193 H 0.6255 0.6758 0.0631 0.038 Uiso 1 1 calc R U . . .
C194 C 0.6920(9) 0.6109(6) 0.0419(4) 0.038(3) Uani 1 1 d . . . . .
H194 H 0.7158 0.5998 0.0674 0.046 Uiso 1 1 calc R U . . .
C195 C 0.7122(7) 0.5818(6) 0.0072(4) 0.028(3) Uani 1 1 d . . . . .
H195 H 0.7509 0.5513 0.0088 0.034 Uiso 1 1 calc R U . . .
C196 C 0.6760(7) 0.5971(5) -0.0297(4) 0.026(3) Uani 1 1 d . . . . .
H196 H 0.6895 0.5765 -0.0533 0.032 Uiso 1 1 calc R U . . .
Ru5 Ru 0.69960(5) 0.78610(4) 0.55721(2) 0.01374(16) Uani 1 1 d . . . . .
Ru6 Ru 0.59684(5) 0.73217(4) 0.48280(2) 0.01399(17) Uani 1 1 d . . . . .
Cl7 Cl 0.65897(15) 0.68186(12) 0.53873(8) 0.0193(5) Uani 1 1 d . . . . .
Cl8 Cl 0.72317(14) 0.79043(12) 0.48655(7) 0.0172(5) Uani 1 1 d . . . . .
Cl9 Cl 0.57078(15) 0.81539(12) 0.52843(8) 0.0180(5) Uani 1 1 d . . . . .
O201 O 0.6815(4) 0.7703(3) 0.6168(2) 0.0167(15) Uani 1 1 d . . . . .
C202 C 0.7399(6) 0.7500(5) 0.6375(3) 0.016(2) Uani 1 1 d . . . . .
C203 C 0.7389(7) 0.7400(6) 0.6805(4) 0.025(3) Uani 1 1 d . . . . .
C204 C 0.6743(7) 0.7541(6) 0.7013(4) 0.026(3) Uani 1 1 d . . . . .
H204 H 0.6295 0.7704 0.6871 0.031 Uiso 1 1 calc R U . . .
C205 C 0.6749(8) 0.7446(7) 0.7420(4) 0.035(3) Uani 1 1 d . . . . .
H205 H 0.6304 0.7540 0.7559 0.042 Uiso 1 1 calc R U . . .
C206 C 0.7405(9) 0.7212(7) 0.7632(4) 0.037(3) Uani 1 1 d . . . . .
H206 H 0.7401 0.7141 0.7914 0.045 Uiso 1 1 calc R U . . .
C207 C 0.8069(8) 0.7083(6) 0.7433(4) 0.031(3) Uani 1 1 d . . . . .
H207 H 0.8515 0.6935 0.7584 0.037 Uiso 1 1 calc R U . . .
C208 C 0.8094(7) 0.7165(5) 0.7014(3) 0.023(3) Uani 1 1 d . . . . .
C209 C 0.8772(7) 0.7042(5) 0.6796(4) 0.024(3) Uani 1 1 d . . . . .
C210 C 0.9466(7) 0.6837(5) 0.6999(4) 0.029(3) Uani 1 1 d . . . . .
H210 H 0.9479 0.6762 0.7281 0.035 Uiso 1 1 calc R U . . .
C211 C 1.0126(8) 0.6742(7) 0.6800(5) 0.038(3) Uani 1 1 d . . . . .
H211 H 1.0587 0.6608 0.6944 0.046 Uiso 1 1 calc R U . . .
C212 C 1.0112(7) 0.6842(6) 0.6387(5) 0.035(3) Uani 1 1 d . . . . .
H212 H 1.0566 0.6776 0.6249 0.042 Uiso 1 1 calc R U . . .
C213 C 0.9450(7) 0.7037(5) 0.6176(4) 0.026(3) Uani 1 1 d . . . . .
H213 H 0.9448 0.7109 0.5894 0.031 Uiso 1 1 calc R U . . .
C214 C 0.8773(6) 0.7131(5) 0.6377(3) 0.019(2) Uani 1 1 d . . . . .
C215 C 0.8081(6) 0.7375(5) 0.6165(3) 0.016(2) Uani 1 1 d . . . . .
N216 N 0.7985(5) 0.7521(4) 0.5781(3) 0.0181(19) Uani 1 1 d . . . . .
H216 H 0.8361 0.7467 0.5621 0.022 Uiso 1 1 calc R U . . .
O221 O 0.5552(4) 0.7694(4) 0.4292(2) 0.0200(16) Uani 1 1 d . . . . .
C222 C 0.5615(6) 0.7364(6) 0.3981(4) 0.023(2) Uani 1 1 d . . . . .
C223 C 0.5340(7) 0.7534(6) 0.3580(4) 0.024(3) Uani 1 1 d . . . . .
C224 C 0.4988(9) 0.8098(7) 0.3502(4) 0.038(3) Uani 1 1 d . . . . .
H224 H 0.4913 0.8366 0.3720 0.045 Uiso 1 1 calc R U . . .
C225 C 0.4752(9) 0.8267(8) 0.3121(5) 0.047(4) Uani 1 1 d . . . . .
H225 H 0.4503 0.8646 0.3073 0.056 Uiso 1 1 calc R U . . .
C226 C 0.4878(9) 0.7877(8) 0.2792(5) 0.048(4) Uani 1 1 d . . . . .
H226 H 0.4719 0.7993 0.2524 0.058 Uiso 1 1 calc R U . . .
C227 C 0.5229(9) 0.7334(7) 0.2869(4) 0.041(4) Uani 1 1 d . . . . .
H227 H 0.5319 0.7078 0.2648 0.049 Uiso 1 1 calc R U . . .
C228 C 0.5465(8) 0.7133(6) 0.3258(4) 0.030(3) Uani 1 1 d . . . . .
C229 C 0.5789(7) 0.6529(6) 0.3329(4) 0.026(3) Uani 1 1 d . . . . .
C230 C 0.5861(9) 0.6098(7) 0.3023(4) 0.038(3) Uani 1 1 d . . . . .
H230 H 0.5682 0.6202 0.2755 0.046 Uiso 1 1 calc R U . . .
C231 C 0.6171(8) 0.5546(7) 0.3090(4) 0.036(3) Uani 1 1 d . . . . .
H231 H 0.6201 0.5270 0.2873 0.043 Uiso 1 1 calc R U . . .
C232 C 0.6452(7) 0.5375(6) 0.3485(4) 0.030(3) Uani 1 1 d . . . . .
H232 H 0.6676 0.4987 0.3534 0.036 Uiso 1 1 calc R U . . .
C233 C 0.6395(7) 0.5777(6) 0.3794(3) 0.025(3) Uani 1 1 d . . . . .
H233 H 0.6576 0.5664 0.4059 0.030 Uiso 1 1 calc R U . . .
C234 C 0.6074(6) 0.6356(6) 0.3725(3) 0.020(2) Uani 1 1 d . . . . .
C235 C 0.5999(6) 0.6783(5) 0.4056(3) 0.016(2) Uani 1 1 d . . . . .
N236 N 0.6223(5) 0.6711(4) 0.4435(3) 0.0175(19) Uani 1 1 d . . . . .
H236 H 0.6489 0.6387 0.4514 0.021 Uiso 1 1 calc R U . . .
P5 P 0.73153(16) 0.88380(13) 0.57695(8) 0.0159(5) Uani 1 1 d . . . . .
C241 C 0.6604(7) 0.9216(5) 0.6062(3) 0.021(2) Uani 1 1 d . . . . .
C242 C 0.6734(8) 0.9817(6) 0.6171(4) 0.028(3) Uani 1 1 d . . . . .
H242 H 0.7184 1.0021 0.6094 0.034 Uiso 1 1 calc R U . . .
C243 C 0.6203(9) 1.0116(7) 0.6392(5) 0.044(4) Uani 1 1 d . . . . .
H243 H 0.6287 1.0529 0.6460 0.052 Uiso 1 1 calc R U . . .
C244 C 0.5576(9) 0.9837(7) 0.6512(5) 0.043(4) Uani 1 1 d . . . . .
H244 H 0.5229 1.0050 0.6669 0.051 Uiso 1 1 calc R U . . .
C245 C 0.5430(8) 0.9233(7) 0.6406(4) 0.036(3) Uani 1 1 d . . . . .
H245 H 0.4981 0.9034 0.6488 0.043 Uiso 1 1 calc R U . . .
C246 C 0.5949(7) 0.8927(6) 0.6181(3) 0.026(3) Uani 1 1 d . . . . .
H246 H 0.5855 0.8517 0.6108 0.031 Uiso 1 1 calc R U . . .
C251 C 0.7486(7) 0.9410(5) 0.5402(4) 0.021(2) Uani 1 1 d . . . . .
C252 C 0.8094(8) 0.9839(6) 0.5459(4) 0.031(3) Uani 1 1 d . . . . .
H252 H 0.8480 0.9788 0.5674 0.037 Uiso 1 1 calc R U . . .
C253 C 0.8129(8) 1.0332(6) 0.5203(4) 0.037(3) Uani 1 1 d . . . . .
H253 H 0.8532 1.0621 0.5245 0.044 Uiso 1 1 calc R U . . .
C254 C 0.7566(10) 1.0401(6) 0.4883(5) 0.046(4) Uani 1 1 d . . . . .
H254 H 0.7589 1.0735 0.4705 0.055 Uiso 1 1 calc R U . . .
C255 C 0.6971(8) 0.9979(7) 0.4826(4) 0.035(3) Uani 1 1 d . . . . .
H255 H 0.6581 1.0034 0.4614 0.042 Uiso 1 1 calc R U . . .
C256 C 0.6944(8) 0.9482(6) 0.5076(4) 0.030(3) Uani 1 1 d . . . . .
H256 H 0.6551 0.9186 0.5025 0.035 Uiso 1 1 calc R U . . .
C261 C 0.8187(6) 0.8800(5) 0.6114(3) 0.018(2) Uani 1 1 d . . . . .
C262 C 0.8147(7) 0.8765(5) 0.6524(4) 0.026(3) Uani 1 1 d . . . . .
H262 H 0.7667 0.8820 0.6640 0.031 Uiso 1 1 calc R U . . .
C263 C 0.8816(9) 0.8647(6) 0.6770(4) 0.038(3) Uani 1 1 d . . . . .
H263 H 0.8797 0.8637 0.7055 0.046 Uiso 1 1 calc R U . . .
C264 C 0.9497(8) 0.8547(6) 0.6601(5) 0.040(4) Uani 1 1 d . . . . .
H264 H 0.9942 0.8449 0.6771 0.047 Uiso 1 1 calc R U . . .
C265 C 0.9563(8) 0.8583(6) 0.6201(5) 0.038(3) Uani 1 1 d . . . . .
H265 H 1.0049 0.8520 0.6093 0.045 Uiso 1 1 calc R U . . .
C266 C 0.8919(7) 0.8711(6) 0.5948(4) 0.024(2) Uani 1 1 d . . . . .
H266 H 0.8960 0.8740 0.5665 0.029 Uiso 1 1 calc R U . . .
P6 P 0.48678(16) 0.67954(12) 0.49626(8) 0.0157(6) Uani 1 1 d . . . . .
C271 C 0.5011(6) 0.5966(5) 0.4970(3) 0.018(2) Uani 1 1 d . . . . .
C272 C 0.5111(7) 0.5650(6) 0.4606(4) 0.028(3) Uani 1 1 d . . . . .
H272 H 0.5093 0.5863 0.4357 0.033 Uiso 1 1 calc R U . . .
C273 C 0.5234(8) 0.5040(6) 0.4615(4) 0.031(3) Uani 1 1 d . . . . .
H273 H 0.5274 0.4825 0.4370 0.037 Uiso 1 1 calc R U . . .
C274 C 0.5300(8) 0.4736(6) 0.4972(4) 0.033(3) Uani 1 1 d . . . . .
H274 H 0.5399 0.4312 0.4974 0.039 Uiso 1 1 calc R U . . .
C275 C 0.5226(8) 0.5033(6) 0.5328(4) 0.032(3) Uani 1 1 d . . . . .
H275 H 0.5276 0.4815 0.5575 0.038 Uiso 1 1 calc R U . . .
C276 C 0.5077(7) 0.5657(6) 0.5333(4) 0.025(3) Uani 1 1 d . . . . .
H276 H 0.5023 0.5864 0.5580 0.030 Uiso 1 1 calc R U . . .
C281 C 0.4449(7) 0.6950(5) 0.5443(3) 0.021(2) Uani 1 1 d . . . . .
C282 C 0.3664(7) 0.6837(6) 0.5471(4) 0.026(3) Uani 1 1 d . . . . .
H282 H 0.3363 0.6687 0.5243 0.031 Uiso 1 1 calc R U . . .
C283 C 0.3318(8) 0.6938(7) 0.5826(4) 0.034(3) Uani 1 1 d . . . . .
H283 H 0.2782 0.6861 0.5840 0.040 Uiso 1 1 calc R U . . .
C284 C 0.3759(8) 0.7156(7) 0.6167(4) 0.036(3) Uani 1 1 d . . . . .
H284 H 0.3526 0.7238 0.6411 0.043 Uiso 1 1 calc R U . . .
C285 C 0.4540(8) 0.7246(6) 0.6136(4) 0.030(3) Uani 1 1 d . . . . .
H285 H 0.4850 0.7384 0.6365 0.036 Uiso 1 1 calc R U . . .
C286 C 0.4881(7) 0.7142(5) 0.5782(3) 0.021(2) Uani 1 1 d . . . . .
H286 H 0.5421 0.7203 0.5771 0.025 Uiso 1 1 calc R U . . .
C291 C 0.4085(7) 0.6920(5) 0.4581(3) 0.020(2) Uani 1 1 d . . . . .
C292 C 0.3611(7) 0.6467(6) 0.4421(4) 0.028(3) Uani 1 1 d . . . . .
H292 H 0.3677 0.6063 0.4517 0.033 Uiso 1 1 calc R U . . .
C293 C 0.3035(8) 0.6597(7) 0.4119(4) 0.038(3) Uani 1 1 d . . . . .
H293 H 0.2704 0.6283 0.4015 0.046 Uiso 1 1 calc R U . . .
C294 C 0.2942(6) 0.7179(7) 0.3970(4) 0.033(3) Uani 1 1 d . . . . .
H294 H 0.2577 0.7261 0.3749 0.040 Uiso 1 1 calc R U . . .
C295 C 0.3381(8) 0.7635(7) 0.4144(4) 0.038(3) Uani 1 1 d . . . . .
H295 H 0.3288 0.8041 0.4060 0.045 Uiso 1 1 calc R U . . .
C296 C 0.3960(7) 0.7513(6) 0.4441(4) 0.028(3) Uani 1 1 d . . . . .
H296 H 0.4276 0.7833 0.4550 0.033 Uiso 1 1 calc R U . . .
Ru7 Ru 0.85664(5) 0.55927(4) 0.52328(3) 0.01757(18) Uani 1 1 d . . . . .
Ru8 Ru 0.88000(5) 0.63325(4) 0.44282(3) 0.01702(18) Uani 1 1 d . . . . .
Cl10 Cl 0.88946(16) 0.66872(12) 0.51181(8) 0.0201(5) Uani 1 1 d . . . . .
Cl11 Cl 0.76839(15) 0.57729(12) 0.46667(8) 0.0200(5) Uani 1 1 d . . . . .
Cl12 Cl 0.95110(16) 0.54753(12) 0.47297(8) 0.0217(6) Uani 1 1 d . . . . .
O301 O 0.9200(4) 0.5487(4) 0.5785(3) 0.0235(18) Uani 1 1 d . . . . .
C302 C 0.8793(7) 0.5525(5) 0.6088(3) 0.022(2) Uani 1 1 d . . . . .
C303 C 0.9095(7) 0.5391(6) 0.6497(4) 0.026(3) Uani 1 1 d . . . . .
C304 C 0.9852(8) 0.5193(7) 0.6566(5) 0.038(3) Uani 1 1 d . . . . .
H304 H 1.0165 0.5138 0.6346 0.046 Uiso 1 1 calc R U . . .
C305 C 1.0149(8) 0.5074(7) 0.6952(5) 0.046(4) Uani 1 1 d . . . . .
H305 H 1.0665 0.4932 0.6999 0.055 Uiso 1 1 calc R U . . .
C306 C 0.9680(9) 0.5164(7) 0.7277(5) 0.047(4) Uani 1 1 d . . . . .
H306 H 0.9880 0.5080 0.7545 0.056 Uiso 1 1 calc R U . . .
C307 C 0.8939(8) 0.5373(7) 0.7208(4) 0.038(3) Uani 1 1 d . . . . .
H307 H 0.8633 0.5448 0.7429 0.045 Uiso 1 1 calc R U . . .
C308 C 0.8630(8) 0.5474(6) 0.6814(4) 0.028(3) Uani 1 1 d . . . . .
C309 C 0.7803(7) 0.5668(5) 0.6740(3) 0.024(2) Uani 1 1 d . . . . .
C310 C 0.7303(8) 0.5743(6) 0.7049(4) 0.031(3) Uani 1 1 d . . . . .
H310 H 0.7488 0.5662 0.7320 0.037 Uiso 1 1 calc R U . . .
C311 C 0.6563(9) 0.5927(6) 0.6971(4) 0.036(3) Uani 1 1 d . . . . .
H311 H 0.6241 0.5975 0.7188 0.043 Uiso 1 1 calc R U . . .
C312 C 0.6267(8) 0.6047(6) 0.6585(4) 0.031(3) Uani 1 1 d . . . . .
H312 H 0.5749 0.6181 0.6536 0.037 Uiso 1 1 calc R U . . .
C313 C 0.6730(7) 0.5970(5) 0.6268(3) 0.025(3) Uani 1 1 d . . . . .
H313 H 0.6526 0.6048 0.6000 0.029 Uiso 1 1 calc R U . . .
C314 C 0.7498(6) 0.5779(5) 0.6337(3) 0.018(2) Uani 1 1 d . . . . .
C315 C 0.7994(7) 0.5697(5) 0.6012(3) 0.019(2) Uani 1 1 d . . . . .
N316 N 0.7811(5) 0.5746(4) 0.5621(3) 0.0184(19) Uani 1 1 d . . . . .
H316 H 0.7338 0.5851 0.5535 0.022 Uiso 1 1 calc R U . . .
O321 O 0.8521(5) 0.6040(4) 0.3851(2) 0.0221(17) Uani 1 1 d . . . . .
C322 C 0.8174(6) 0.6429(5) 0.3624(3) 0.019(2) Uani 1 1 d . . . . .
C323 C 0.7986(7) 0.6321(6) 0.3204(4) 0.027(3) Uani 1 1 d . . . . .
C324 C 0.8173(8) 0.5774(7) 0.3030(4) 0.037(3) Uani 1 1 d . . . . .
H324 H 0.8419 0.5464 0.3191 0.045 Uiso 1 1 calc R U . . .
C325 C 0.7997(11) 0.5681(10) 0.2622(5) 0.058(5) Uani 1 1 d . . . . .
H325 H 0.8110 0.5304 0.2502 0.070 Uiso 1 1 calc R U . . .
C326 C 0.7660(12) 0.6137(9) 0.2393(4) 0.057(5) Uani 1 1 d . . . . .
H326 H 0.7561 0.6074 0.2111 0.069 Uiso 1 1 calc R U . . .
C327 C 0.7462(10) 0.6677(8) 0.2553(4) 0.044(4) Uani 1 1 d . . . . .
H327 H 0.7215 0.6975 0.2383 0.053 Uiso 1 1 calc R U . . .
C328 C 0.7617(8) 0.6802(6) 0.2967(4) 0.034(3) Uani 1 1 d . . . . .
C329 C 0.7414(7) 0.7364(6) 0.3154(4) 0.028(3) Uani 1 1 d . . . . .
C330 C 0.7052(8) 0.7842(7) 0.2937(4) 0.039(3) Uani 1 1 d . . . . .
H330 H 0.6952 0.7799 0.2654 0.047 Uiso 1 1 calc R U . . .
C331 C 0.6836(9) 0.8368(7) 0.3116(5) 0.043(4) Uani 1 1 d . . . . .
H331 H 0.6584 0.8676 0.2956 0.051 Uiso 1 1 calc R U . . .
C332 C 0.6976(7) 0.8454(6) 0.3517(4) 0.030(3) Uani 1 1 d . . . . .
H332 H 0.6821 0.8822 0.3636 0.036 Uiso 1 1 calc R U . . .
C333 C 0.7342(7) 0.8015(5) 0.3757(4) 0.026(3) Uani 1 1 d . . . . .
H333 H 0.7447 0.8082 0.4038 0.031 Uiso 1 1 calc R U . . .
C334 C 0.7556(7) 0.7470(6) 0.3581(4) 0.024(3) Uani 1 1 d . . . . .
C335 C 0.7960(7) 0.6991(6) 0.3814(3) 0.024(2) Uani 1 1 d . . . . .
N336 N 0.8181(5) 0.7004(4) 0.4197(3) 0.0178(19) Uani 1 1 d . . . . .
H336 H 0.8053 0.7309 0.4350 0.021 Uiso 1 1 calc R U . . .
P7 P 0.84284(17) 0.45568(13) 0.52055(9) 0.0193(6) Uani 1 1 d . . . . .
C341 C 0.9356(7) 0.4171(5) 0.5177(4) 0.027(3) Uani 1 1 d . . . . .
C342 C 0.9419(8) 0.3638(6) 0.4956(4) 0.032(3) Uani 1 1 d . . . . .
H342 H 0.8973 0.3468 0.4816 0.039 Uiso 1 1 calc R U . . .
C343 C 1.0138(9) 0.3353(7) 0.4940(4) 0.039(4) Uani 1 1 d . . . . .
H343 H 1.0176 0.2985 0.4794 0.046 Uiso 1 1 calc R U . . .
C344 C 1.0776(8) 0.3598(7) 0.5132(5) 0.041(4) Uani 1 1 d . . . . .
H344 H 1.1260 0.3400 0.5120 0.049 Uiso 1 1 calc R U . . .
C345 C 1.0734(8) 0.4144(6) 0.5349(4) 0.034(3) Uani 1 1 d . . . . .
H345 H 1.1189 0.4318 0.5476 0.041 Uiso 1 1 calc R U . . .
C346 C 1.0031(7) 0.4424(6) 0.5375(4) 0.027(3) Uani 1 1 d . . . . .
H346 H 0.9999 0.4788 0.5526 0.032 Uiso 1 1 calc R U . . .
C351 C 0.8014(7) 0.4290(5) 0.5661(4) 0.024(2) Uani 1 1 d . . . . .
C352 C 0.8454(7) 0.3979(6) 0.5956(4) 0.026(3) Uani 1 1 d . . . . .
H352 H 0.8970 0.3866 0.5914 0.031 Uiso 1 1 calc R U . . .
C353 C 0.8125(9) 0.3831(7) 0.6322(4) 0.038(3) Uani 1 1 d . . . . .
H353 H 0.8420 0.3619 0.6529 0.045 Uiso 1 1 calc R U . . .
C354 C 0.7382(8) 0.3996(6) 0.6376(4) 0.035(3) Uani 1 1 d . . . . .
H354 H 0.7158 0.3887 0.6619 0.042 Uiso 1 1 calc R U . . .
C355 C 0.6950(8) 0.4320(6) 0.6084(4) 0.033(3) Uani 1 1 d . . . . .
H355 H 0.6439 0.4446 0.6128 0.040 Uiso 1 1 calc R U . . .
C356 C 0.7272(7) 0.4456(5) 0.5727(4) 0.026(3) Uani 1 1 d . . . . .
H356 H 0.6973 0.4668 0.5522 0.031 Uiso 1 1 calc R U . . .
C361 C 0.7827(7) 0.4252(5) 0.4781(4) 0.024(3) Uani 1 1 d . . . . .
C362 C 0.8052(9) 0.4367(6) 0.4390(4) 0.035(3) Uani 1 1 d . . . . .
H362 H 0.8497 0.4606 0.4352 0.041 Uiso 1 1 calc R U . . .
C363 C 0.7618(11) 0.4128(7) 0.4058(4) 0.050(4) Uani 1 1 d . . . . .
H363 H 0.7768 0.4216 0.3795 0.060 Uiso 1 1 calc R U . . .
C364 C 0.6981(11) 0.3769(7) 0.4098(5) 0.052(4) Uani 1 1 d . . . . .
H364 H 0.6702 0.3605 0.3867 0.062 Uiso 1 1 calc R U . . .
C365 C 0.6753(8) 0.3653(6) 0.4480(5) 0.038(3) Uani 1 1 d . . . . .
H365 H 0.6307 0.3412 0.4512 0.045 Uiso 1 1 calc R U . . .
C366 C 0.7175(8) 0.3888(6) 0.4823(4) 0.034(3) Uani 1 1 d . . . . .
H366 H 0.7016 0.3799 0.5084 0.040 Uiso 1 1 calc R U . . .
P8 P 0.99278(16) 0.66841(13) 0.41932(9) 0.0179(6) Uani 1 1 d . . . . .
C371 C 0.9739(6) 0.7284(5) 0.3822(4) 0.020(2) Uani 1 1 d . . . . .
C372 C 0.9606(7) 0.7879(6) 0.3959(4) 0.028(3) Uani 1 1 d . . . . .
H372 H 0.9640 0.7963 0.4240 0.033 Uiso 1 1 calc R U . . .
C373 C 0.9427(8) 0.8336(6) 0.3688(4) 0.033(3) Uani 1 1 d . . . . .
H373 H 0.9348 0.8737 0.3782 0.040 Uiso 1 1 calc R U . . .
C374 C 0.9362(8) 0.8211(7) 0.3277(4) 0.039(3) Uani 1 1 d . . . . .
H374 H 0.9246 0.8527 0.3089 0.046 Uiso 1 1 calc R U . . .
C375 C 0.9466(8) 0.7634(7) 0.3143(4) 0.037(3) Uani 1 1 d . . . . .
H375 H 0.9405 0.7548 0.2862 0.044 Uiso 1 1 calc R U . . .
C376 C 0.9659(8) 0.7173(6) 0.3416(4) 0.028(3) Uani 1 1 d . . . . .
H376 H 0.9737 0.6775 0.3319 0.034 Uiso 1 1 calc R U . . .
C381 C 1.0414(7) 0.6119(6) 0.3898(3) 0.022(2) Uani 1 1 d . . . . .
C382 C 1.1098(7) 0.6286(7) 0.3731(4) 0.035(3) Uani 1 1 d . . . . .
H382 H 1.1323 0.6671 0.3792 0.042 Uiso 1 1 calc R U . . .
C383 C 1.1453(8) 0.5893(8) 0.3475(5) 0.043(4) Uani 1 1 d . . . . .
H383 H 1.1921 0.6011 0.3365 0.052 Uiso 1 1 calc R U . . .
C384 C 1.1146(8) 0.5353(7) 0.3381(4) 0.034(3) Uani 1 1 d . . . . .
H384 H 1.1388 0.5097 0.3199 0.041 Uiso 1 1 calc R U . . .
C385 C 1.0469(9) 0.5162(6) 0.3549(4) 0.039(3) Uani 1 1 d . . . . .
H385 H 1.0255 0.4774 0.3487 0.047 Uiso 1 1 calc R U . . .
C386 C 1.0116(7) 0.5552(5) 0.3810(4) 0.026(3) Uani 1 1 d . . . . .
H386 H 0.9661 0.5425 0.3929 0.031 Uiso 1 1 calc R U . . .
C391 C 1.0689(7) 0.6982(6) 0.4546(3) 0.026(3) Uani 1 1 d . . . . .
C392 C 1.1194(7) 0.7431(5) 0.4436(4) 0.023(2) Uani 1 1 d . . . . .
H392 H 1.1137 0.7599 0.4173 0.027 Uiso 1 1 calc R U . . .
C393 C 1.1771(7) 0.7634(6) 0.4704(4) 0.030(3) Uani 1 1 d . . . . .
H393 H 1.2116 0.7937 0.4622 0.036 Uiso 1 1 calc R U . . .
C394 C 1.1861(7) 0.7406(6) 0.5091(4) 0.026(3) Uani 1 1 d . . . . .
H394 H 1.2256 0.7556 0.5278 0.032 Uiso 1 1 calc R U . . .
C395 C 1.1363(7) 0.6955(6) 0.5202(4) 0.030(3) Uani 1 1 d . . . . .
H395 H 1.1432 0.6787 0.5465 0.035 Uiso 1 1 calc R U . . .
C396 C 1.0766(7) 0.6741(5) 0.4939(3) 0.022(2) Uani 1 1 d . . . . .
H396 H 1.0419 0.6441 0.5022 0.027 Uiso 1 1 calc R U . . .
C401 C 1.1302(11) 0.4680(12) 0.2212(7) 0.130(11) Uani 1 1 d G U . . .
C402 C 1.1798(15) 0.5091(8) 0.2414(8) 0.154(14) Uani 1 1 d G U . . .
H402 H 1.1644 0.5501 0.2441 0.185 Uiso 1 1 calc R U . . .
C403 C 1.2521(14) 0.4903(10) 0.2575(6) 0.133(12) Uani 1 1 d G U . . .
H403 H 1.2860 0.5185 0.2713 0.159 Uiso 1 1 calc R U . . .
C404 C 1.2747(10) 0.4304(11) 0.2534(6) 0.105(9) Uani 1 1 d G U . . .
H404 H 1.3241 0.4176 0.2644 0.126 Uiso 1 1 calc R U . . .
C405 C 1.2251(13) 0.3892(8) 0.2333(6) 0.103(8) Uani 1 1 d G U . . .
H405 H 1.2406 0.3483 0.2305 0.123 Uiso 1 1 calc R U . . .
C406 C 1.1529(12) 0.4080(11) 0.2172(6) 0.124(11) Uani 1 1 d G U . . .
H406 H 1.1190 0.3799 0.2034 0.148 Uiso 1 1 calc R U . . .
C407 C 1.046(3) 0.469(3) 0.2018(14) 0.195(19) Uani 1 1 d . U . . .
H40A H 1.0143 0.4408 0.2166 0.293 Uiso 1 1 calc R U . . .
H40B H 1.0460 0.4555 0.1736 0.293 Uiso 1 1 calc R U . . .
H40C H 1.0252 0.5096 0.2030 0.293 Uiso 1 1 calc R U . . .
I1 I 0.11967(7) 0.11907(7) 0.89309(4) 0.0693(4) Uani 1 1 d . . . . .
I2 I 0.24027(6) 0.19278(5) 0.86321(3) 0.0415(2) Uani 1 1 d . . . . .
I3 I 0.36310(7) 0.26602(5) 0.83491(4) 0.0557(3) Uani 1 1 d . . . . .
I21 I 0.82958(6) 0.07161(6) 0.38365(3) 0.0480(3) Uani 1 1 d . . . . .
I22 I 0.67226(5) 0.02876(4) 0.36915(2) 0.02907(18) Uani 1 1 d . . . . .
I23 I 0.51715(6) -0.01806(5) 0.35161(3) 0.0446(2) Uani 1 1 d . . . . .
I33 I -0.33537(9) 0.16033(8) 0.70747(8) 0.0365(4) Uani 0.8282(12) 1 d D . P A 1
I32 I -0.26614(7) 0.27493(5) 0.72399(3) 0.0282(2) Uani 0.8282(12) 1 d D . P A 1
I31 I -0.19867(7) 0.39730(5) 0.74701(3) 0.0354(3) Uani 0.8282(12) 1 d D . P A 1
I34 I -0.03508(7) 0.33864(5) 0.77831(3) 0.0371(3) Uani 0.8282(12) 1 d D . P A 1
I35 I 0.09412(7) 0.27871(6) 0.80996(4) 0.0445(3) Uani 0.8282(12) 1 d D . P A 1
I33' I -0.3160(7) 0.1540(5) 0.7104(5) 0.0365(4) Uani 0.1718(12) 1 d D . P A 2
I32' I -0.2352(4) 0.2656(3) 0.72529(19) 0.0282(2) Uani 0.1718(12) 1 d D . P A 2
I31' I -0.1551(4) 0.3778(3) 0.75138(16) 0.0354(3) Uani 0.1718(12) 1 d D . P A 2
I34' I 0.0244(3) 0.3275(3) 0.79534(16) 0.0371(3) Uani 0.1718(12) 1 d D . P A 2
I35' I 0.1743(3) 0.2886(3) 0.82327(18) 0.0445(3) Uani 0.1718(12) 1 d D . P A 2
I11 I 0.82734(9) 0.38836(7) 0.29241(4) 0.0753(4) Uani 1 1 d . . . . .
I12 I 0.66063(8) 0.38518(5) 0.27389(3) 0.0531(3) Uani 1 1 d . . . . .
I13 I 0.49629(9) 0.38046(6) 0.24729(4) 0.0666(3) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N16 1.955(9) . ?
Ru1 O1 2.047(8) . ?
Ru1 P1 2.297(3) . ?
Ru1 Cl3 2.407(3) . ?
Ru1 Cl2 2.454(3) . ?
Ru1 Cl1 2.482(3) . ?
Ru1 Ru2 3.1582(12) . ?
Ru2 N36 1.952(9) . ?
Ru2 O21 2.066(8) . ?
Ru2 P2 2.297(3) . ?
Ru2 Cl1 2.379(3) . ?
Ru2 Cl2 2.428(3) . ?
Ru2 Cl3 2.478(3) . ?
O1 C2 1.277(14) . ?
C2 C3 1.438(16) . ?
C2 C15 1.474(17) . ?
C3 C4 1.388(19) . ?
C3 C8 1.406(19) . ?
C4 C5 1.39(2) . ?
C5 C6 1.39(2) . ?
C6 C7 1.36(2) . ?
C7 C8 1.388(19) . ?
C8 C9 1.49(2) . ?
C9 C10 1.375(19) . ?
C9 C14 1.418(17) . ?
C10 C11 1.35(2) . ?
C11 C12 1.40(2) . ?
C12 C13 1.379(18) . ?
C13 C14 1.363(19) . ?
C14 C15 1.459(17) . ?
C15 N16 1.299(15) . ?
O21 C22 1.267(13) . ?
C22 C23 1.448(15) . ?
C22 C35 1.460(16) . ?
C23 C24 1.391(18) . ?
C23 C28 1.408(17) . ?
C24 C25 1.392(19) . ?
C25 C26 1.38(2) . ?
C26 C27 1.38(2) . ?
C27 C28 1.407(17) . ?
C28 C29 1.450(19) . ?
C29 C30 1.386(18) . ?
C29 C34 1.419(17) . ?
C30 C31 1.38(2) . ?
C31 C32 1.36(2) . ?
C32 C33 1.374(17) . ?
C33 C34 1.387(18) . ?
C34 C35 1.466(15) . ?
C35 N36 1.290(14) . ?
P1 C51 1.819(12) . ?
P1 C61 1.825(12) . ?
P1 C41 1.836(12) . ?
C41 C42 1.386(17) . ?
C41 C46 1.402(18) . ?
C42 C43 1.363(18) . ?
C43 C44 1.39(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.371(18) . ?
C51 C56 1.398(17) . ?
C51 C52 1.400(18) . ?
C52 C53 1.363(19) . ?
C53 C54 1.38(2) . ?
C54 C55 1.36(2) . ?
C55 C56 1.377(19) . ?
C61 C66 1.382(19) . ?
C61 C62 1.391(16) . ?
C62 C63 1.383(18) . ?
C65 C64 1.38(2) . ?
C65 C66 1.391(18) . ?
C63 C64 1.37(2) . ?
P2 C81 1.830(12) . ?
P2 C91 1.831(12) . ?
P2 C71 1.834(12) . ?
C71 C76 1.369(18) . ?
C71 C72 1.388(18) . ?
C72 C73 1.379(19) . ?
C73 C74 1.40(2) . ?
C74 C75 1.39(2) . ?
C75 C76 1.404(16) . ?
C81 C82 1.369(17) . ?
C81 C86 1.397(17) . ?
C82 C83 1.395(19) . ?
C83 C84 1.36(2) . ?
C84 C85 1.39(2) . ?
C85 C86 1.386(18) . ?
C91 C96 1.386(19) . ?
C91 C92 1.395(18) . ?
C92 C93 1.395(19) . ?
C93 C94 1.39(2) . ?
C94 C95 1.37(2) . ?
C95 C96 1.37(2) . ?
Ru3 N116 1.948(9) . ?
Ru3 O101 2.053(7) . ?
Ru3 P3 2.293(3) . ?
Ru3 Cl5 2.392(3) . ?
Ru3 Cl6 2.436(3) . ?
Ru3 Cl4 2.487(3) . ?
Ru3 Ru4 3.1470(12) . ?
Ru4 N136 1.937(9) . ?
Ru4 O121 2.059(7) . ?
Ru4 P4 2.297(3) . ?
Ru4 Cl4 2.398(3) . ?
Ru4 Cl6 2.438(3) . ?
Ru4 Cl5 2.490(3) . ?
O101 C102 1.264(14) . ?
C102 C115 1.433(16) . ?
C102 C103 1.458(16) . ?
C103 C104 1.384(18) . ?
C103 C108 1.407(18) . ?
C104 C105 1.397(18) . ?
C105 C106 1.38(2) . ?
C106 C107 1.36(2) . ?
C107 C108 1.403(18) . ?
C108 C109 1.473(18) . ?
C109 C110 1.397(18) . ?
C109 C114 1.407(16) . ?
C110 C111 1.39(2) . ?
C111 C112 1.38(2) . ?
C112 C113 1.362(18) . ?
C113 C114 1.411(17) . ?
C114 C115 1.455(15) . ?
C115 N116 1.301(14) . ?
O121 C122 1.290(13) . ?
C122 C135 1.434(16) . ?
C122 C123 1.442(15) . ?
C123 C124 1.408(17) . ?
C123 C128 1.424(17) . ?
C124 C125 1.381(16) . ?
C125 C126 1.38(2) . ?
C126 C127 1.35(2) . ?
C127 C128 1.422(16) . ?
C128 C129 1.446(17) . ?
C129 C134 1.403(16) . ?
C129 C130 1.404(17) . ?
C130 C131 1.37(2) . ?
C131 C132 1.392(19) . ?
C132 C133 1.388(16) . ?
C133 C134 1.416(16) . ?
C134 C135 1.442(15) . ?
C135 N136 1.305(14) . ?
P3 C161 1.838(12) . ?
P3 C151 1.841(12) . ?
P3 C141 1.841(11) . ?
C141 C142 1.403(17) . ?
C141 C146 1.413(16) . ?
C142 C143 1.383(18) . ?
C143 C144 1.399(18) . ?
C144 C145 1.383(18) . ?
C145 C146 1.362(17) . ?
C151 C156 1.381(18) . ?
C151 C152 1.387(17) . ?
C152 C153 1.387(17) . ?
C153 C154 1.35(2) . ?
C154 C155 1.37(2) . ?
C155 C156 1.38(2) . ?
C161 C162 1.366(17) . ?
C161 C166 1.406(17) . ?
C162 C163 1.412(18) . ?
C163 C164 1.38(2) . ?
C164 C165 1.38(2) . ?
C165 C166 1.408(19) . ?
P4 C171 1.821(12) . ?
P4 C191 1.825(12) . ?
P4 C181 1.832(11) . ?
C171 C176 1.381(17) . ?
C171 C172 1.399(17) . ?
C172 C173 1.399(17) . ?
C173 C174 1.39(2) . ?
C174 C175 1.370(19) . ?
C175 C176 1.377(17) . ?
C181 C182 1.350(17) . ?
C181 C186 1.420(17) . ?
C182 C183 1.393(17) . ?
C183 C184 1.366(19) . ?
C184 C185 1.372(19) . ?
C185 C186 1.396(17) . ?
C191 C196 1.380(17) . ?
C191 C192 1.405(17) . ?
C192 C193 1.407(17) . ?
C193 C194 1.35(2) . ?
C194 C195 1.39(2) . ?
C195 C196 1.378(17) . ?
Ru5 N216 1.953(9) . ?
Ru5 O201 2.058(7) . ?
Ru5 P5 2.311(3) . ?
Ru5 Cl8 2.414(3) . ?
Ru5 Cl9 2.453(3) . ?
Ru5 Cl7 2.472(3) . ?
Ru6 N236 1.950(9) . ?
Ru6 O221 2.045(7) . ?
Ru6 P6 2.305(3) . ?
Ru6 Cl7 2.359(3) . ?
Ru6 Cl9 2.445(3) . ?
Ru6 Cl8 2.536(3) . ?
O201 C202 1.264(13) . ?
C202 C215 1.443(15) . ?
C202 C203 1.444(15) . ?
C203 C204 1.393(17) . ?
C203 C208 1.460(17) . ?
C204 C205 1.368(18) . ?
C205 C206 1.39(2) . ?
C206 C207 1.40(2) . ?
C207 C208 1.406(17) . ?
C208 C209 1.450(18) . ?
C209 C214 1.408(17) . ?
C209 C210 1.411(16) . ?
C210 C211 1.38(2) . ?
C211 C212 1.39(2) . ?
C212 C213 1.371(17) . ?
C213 C214 1.406(17) . ?
C214 C215 1.449(15) . ?
C215 N216 1.315(14) . ?
O221 C222 1.277(14) . ?
C222 C223 1.431(16) . ?
C222 C235 1.460(16) . ?
C223 C224 1.403(18) . ?
C223 C228 1.417(18) . ?
C224 C225 1.355(19) . ?
C225 C226 1.42(2) . ?
C226 C227 1.36(2) . ?
C227 C228 1.398(17) . ?
C228 C229 1.461(19) . ?
C229 C230 1.406(17) . ?
C229 C234 1.424(17) . ?
C230 C231 1.34(2) . ?
C231 C232 1.417(19) . ?
C232 C233 1.365(17) . ?
C233 C234 1.407(18) . ?
C234 C235 1.461(16) . ?
C235 N236 1.301(14) . ?
P5 C251 1.795(12) . ?
P5 C241 1.827(12) . ?
P5 C261 1.831(11) . ?
C241 C246 1.384(17) . ?
C241 C242 1.389(17) . ?
C242 C243 1.386(19) . ?
C243 C244 1.33(2) . ?
C244 C245 1.40(2) . ?
C245 C246 1.385(18) . ?
C251 C256 1.393(18) . ?
C251 C252 1.421(17) . ?
C252 C253 1.384(19) . ?
C253 C254 1.40(2) . ?
C254 C255 1.39(2) . ?
C255 C256 1.377(18) . ?
C261 C262 1.373(17) . ?
C261 C266 1.431(16) . ?
C262 C263 1.394(19) . ?
C263 C264 1.36(2) . ?
C264 C265 1.34(2) . ?
C265 C266 1.378(18) . ?
P6 C291 1.810(11) . ?
P6 C281 1.832(12) . ?
P6 C271 1.849(11) . ?
C271 C276 1.380(16) . ?
C271 C272 1.418(17) . ?
C272 C273 1.364(18) . ?
C273 C274 1.363(19) . ?
C274 C275 1.367(19) . ?
C275 C276 1.402(18) . ?
C281 C286 1.373(16) . ?
C281 C282 1.395(17) . ?
C282 C283 1.378(18) . ?
C283 C284 1.41(2) . ?
C284 C285 1.382(19) . ?
C285 C286 1.373(17) . ?
C291 C292 1.378(16) . ?
C291 C296 1.401(17) . ?
C292 C293 1.394(17) . ?
C293 C294 1.38(2) . ?
C294 C295 1.37(2) . ?
C295 C296 1.382(18) . ?
Ru7 N316 1.932(9) . ?
Ru7 O301 2.084(8) . ?
Ru7 P7 2.301(3) . ?
Ru7 Cl11 2.372(3) . ?
Ru7 Cl12 2.436(3) . ?
Ru7 Cl10 2.518(3) . ?
Ru8 N336 1.954(9) . ?
Ru8 O321 2.048(8) . ?
Ru8 P8 2.292(3) . ?
Ru8 Cl10 2.417(3) . ?
Ru8 Cl12 2.435(3) . ?
Ru8 Cl11 2.474(3) . ?
O301 C302 1.273(14) . ?
C302 C315 1.442(16) . ?
C302 C303 1.449(16) . ?
C303 C308 1.383(18) . ?
C303 C304 1.387(18) . ?
C304 C305 1.37(2) . ?
C305 C306 1.41(2) . ?
C306 C307 1.37(2) . ?
C307 C308 1.399(17) . ?
C308 C309 1.501(18) . ?
C309 C310 1.398(17) . ?
C309 C314 1.425(15) . ?
C310 C311 1.35(2) . ?
C311 C312 1.373(19) . ?
C312 C313 1.379(17) . ?
C313 C314 1.399(17) . ?
C314 C315 1.441(16) . ?
C315 N316 1.319(14) . ?
O321 C322 1.268(13) . ?
C322 C323 1.431(16) . ?
C322 C335 1.452(17) . ?
C323 C324 1.388(19) . ?
C323 C328 1.444(19) . ?
C324 C325 1.38(2) . ?
C325 C326 1.37(3) . ?
C326 C327 1.36(2) . ?
C327 C328 1.410(19) . ?
C328 C329 1.44(2) . ?
C329 C330 1.401(18) . ?
C329 C334 1.442(17) . ?
C330 C331 1.37(2) . ?
C331 C332 1.35(2) . ?
C332 C333 1.380(17) . ?
C333 C334 1.400(17) . ?
C334 C335 1.460(17) . ?
C335 N336 1.304(15) . ?
P7 C351 1.819(12) . ?
P7 C361 1.823(13) . ?
P7 C341 1.829(12) . ?
C341 C342 1.397(18) . ?
C341 C346 1.417(19) . ?
C342 C343 1.401(19) . ?
C343 C344 1.35(2) . ?
C344 C345 1.41(2) . ?
C345 C346 1.374(18) . ?
C351 C356 1.370(17) . ?
C351 C352 1.380(17) . ?
C352 C353 1.420(18) . ?
C353 C354 1.36(2) . ?
C354 C355 1.38(2) . ?
C355 C356 1.381(18) . ?
C361 C366 1.402(19) . ?
C361 C362 1.407(18) . ?
C362 C363 1.39(2) . ?
C363 C364 1.37(3) . ?
C364 C365 1.38(2) . ?
C365 C366 1.408(19) . ?
P8 C391 1.824(13) . ?
P8 C371 1.825(11) . ?
P8 C381 1.829(11) . ?
C371 C376 1.367(17) . ?
C371 C372 1.416(17) . ?
C372 C373 1.371(18) . ?
C373 C374 1.39(2) . ?
C374 C375 1.36(2) . ?
C375 C376 1.390(18) . ?
C381 C386 1.377(17) . ?
C381 C382 1.396(18) . ?
C382 C383 1.389(19) . ?
C383 C384 1.33(2) . ?
C384 C385 1.40(2) . ?
C385 C386 1.393(18) . ?
C391 C392 1.389(18) . ?
C391 C396 1.408(16) . ?
C392 C393 1.366(17) . ?
C393 C394 1.382(18) . ?
C394 C395 1.385(19) . ?
C395 C396 1.389(17) . ?
C401 C402 1.3900 . ?
C401 C406 1.3900 . ?
C401 C407 1.55(5) . ?
C402 C403 1.3900 . ?
C403 C404 1.3900 . ?
C404 C405 1.3900 . ?
C405 C406 1.3900 . ?
I1 I2 2.8817(17) . ?
I2 I35' 2.708(6) . ?
I2 I3 2.8849(17) . ?
I21 I22 2.8950(14) . ?
I22 I23 2.9016(14) . ?
I33 I32 2.838(2) . ?
I32 I31 3.0211(16) . ?
I34 I35 2.7458(17) . ?
I33' I32' 2.859(10) . ?
I32' I31' 2.941(7) . ?
I34' I35' 2.830(7) . ?
I11 I12 2.913(2) . ?
I12 I13 2.924(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N16 Ru1 O1 77.2(4) . . ?
N16 Ru1 P1 94.6(3) . . ?
O1 Ru1 P1 87.1(2) . . ?
N16 Ru1 Cl3 96.5(3) . . ?
O1 Ru1 Cl3 171.7(2) . . ?
P1 Ru1 Cl3 98.86(10) . . ?
N16 Ru1 Cl2 174.2(3) . . ?
O1 Ru1 Cl2 103.1(2) . . ?
P1 Ru1 Cl2 91.25(10) . . ?
Cl3 Ru1 Cl2 82.65(9) . . ?
N16 Ru1 Cl1 92.7(3) . . ?
O1 Ru1 Cl1 92.4(2) . . ?
P1 Ru1 Cl1 172.39(10) . . ?
Cl3 Ru1 Cl1 82.47(9) . . ?
Cl2 Ru1 Cl1 81.47(9) . . ?
N16 Ru1 Ru2 126.0(3) . . ?
O1 Ru1 Ru2 129.2(2) . . ?
P1 Ru1 Ru2 127.62(8) . . ?
Cl3 Ru1 Ru2 50.72(6) . . ?
Cl2 Ru1 Ru2 49.34(6) . . ?
Cl1 Ru1 Ru2 48.08(6) . . ?
N36 Ru2 O21 77.1(3) . . ?
N36 Ru2 P2 91.5(3) . . ?
O21 Ru2 P2 96.3(2) . . ?
N36 Ru2 Cl1 97.3(3) . . ?
O21 Ru2 Cl1 171.4(2) . . ?
P2 Ru2 Cl1 90.39(10) . . ?
N36 Ru2 Cl2 176.4(3) . . ?
O21 Ru2 Cl2 101.0(2) . . ?
P2 Ru2 Cl2 91.81(10) . . ?
Cl1 Ru2 Cl2 84.12(9) . . ?
N36 Ru2 Cl3 95.1(3) . . ?
O21 Ru2 Cl3 90.8(2) . . ?
P2 Ru2 Cl3 171.23(10) . . ?
Cl1 Ru2 Cl3 83.11(9) . . ?
Cl2 Ru2 Cl3 81.70(9) . . ?
N36 Ru2 Ru1 128.7(3) . . ?
O21 Ru2 Ru1 127.9(2) . . ?
P2 Ru2 Ru1 122.49(8) . . ?
Cl1 Ru2 Ru1 50.92(7) . . ?
Cl2 Ru2 Ru1 50.04(6) . . ?
Cl3 Ru2 Ru1 48.74(6) . . ?
Ru2 Cl1 Ru1 81.01(8) . . ?
Ru2 Cl2 Ru1 80.61(8) . . ?
Ru1 Cl3 Ru2 80.54(8) . . ?
C2 O1 Ru1 115.4(7) . . ?
O1 C2 C3 123.5(11) . . ?
O1 C2 C15 115.5(10) . . ?
C3 C2 C15 121.0(11) . . ?
C4 C3 C8 121.5(12) . . ?
C4 C3 C2 120.3(12) . . ?
C8 C3 C2 118.2(12) . . ?
C5 C4 C3 119.7(14) . . ?
C6 C5 C4 118.9(15) . . ?
C7 C6 C5 121.3(14) . . ?
C6 C7 C8 121.4(15) . . ?
C7 C8 C3 117.2(13) . . ?
C7 C8 C9 120.7(13) . . ?
C3 C8 C9 122.2(11) . . ?
C10 C9 C14 116.9(14) . . ?
C10 C9 C8 123.4(12) . . ?
C14 C9 C8 119.7(12) . . ?
C11 C10 C9 123.9(13) . . ?
C10 C11 C12 118.8(13) . . ?
C13 C12 C11 118.8(14) . . ?
C14 C13 C12 121.7(13) . . ?
C13 C14 C9 119.9(12) . . ?
C13 C14 C15 121.2(11) . . ?
C9 C14 C15 118.8(12) . . ?
N16 C15 C14 128.9(12) . . ?
N16 C15 C2 111.3(10) . . ?
C14 C15 C2 119.9(10) . . ?
C15 N16 Ru1 120.3(8) . . ?
C22 O21 Ru2 114.7(7) . . ?
O21 C22 C23 124.7(11) . . ?
O21 C22 C35 115.7(10) . . ?
C23 C22 C35 119.6(10) . . ?
C24 C23 C28 122.6(11) . . ?
C24 C23 C22 119.7(11) . . ?
C28 C23 C22 117.6(11) . . ?
C23 C24 C25 119.5(13) . . ?
C26 C25 C24 118.8(14) . . ?
C27 C26 C25 121.6(13) . . ?
C26 C27 C28 121.4(14) . . ?
C27 C28 C23 115.9(12) . . ?
C27 C28 C29 120.8(12) . . ?
C23 C28 C29 123.2(11) . . ?
C30 C29 C34 116.7(13) . . ?
C30 C29 C28 123.7(12) . . ?
C34 C29 C28 119.6(11) . . ?
C31 C30 C29 122.3(13) . . ?
C32 C31 C30 119.6(13) . . ?
C31 C32 C33 120.9(14) . . ?
C32 C33 C34 119.8(12) . . ?
C33 C34 C29 120.7(11) . . ?
C33 C34 C35 121.1(11) . . ?
C29 C34 C35 117.9(11) . . ?
N36 C35 C22 112.6(10) . . ?
N36 C35 C34 126.8(10) . . ?
C22 C35 C34 120.6(10) . . ?
C35 N36 Ru2 119.3(7) . . ?
C51 P1 C61 105.8(6) . . ?
C51 P1 C41 105.2(5) . . ?
C61 P1 C41 102.6(5) . . ?
C51 P1 Ru1 118.4(4) . . ?
C61 P1 Ru1 110.1(4) . . ?
C41 P1 Ru1 113.4(4) . . ?
C42 C41 C46 118.2(12) . . ?
C42 C41 P1 119.5(10) . . ?
C46 C41 P1 122.3(9) . . ?
C43 C42 C41 121.7(13) . . ?
C42 C43 C44 118.5(12) . . ?
C45 C44 C43 121.4(12) . . ?
C44 C45 C46 119.7(13) . . ?
C45 C46 C41 120.4(12) . . ?
C56 C51 C52 118.7(11) . . ?
C56 C51 P1 119.8(9) . . ?
C52 C51 P1 121.5(9) . . ?
C53 C52 C51 120.1(12) . . ?
C52 C53 C54 121.0(13) . . ?
C55 C54 C53 119.2(13) . . ?
C54 C55 C56 121.5(13) . . ?
C55 C56 C51 119.4(12) . . ?
C66 C61 C62 118.2(11) . . ?
C66 C61 P1 119.7(9) . . ?
C62 C61 P1 121.5(9) . . ?
C63 C62 C61 119.8(13) . . ?
C64 C65 C66 119.3(14) . . ?
C64 C63 C62 121.6(13) . . ?
C63 C64 C65 119.4(13) . . ?
C61 C66 C65 121.5(13) . . ?
C81 P2 C91 105.5(6) . . ?
C81 P2 C71 105.8(5) . . ?
C91 P2 C71 100.7(5) . . ?
C81 P2 Ru2 111.3(4) . . ?
C91 P2 Ru2 114.6(4) . . ?
C71 P2 Ru2 117.6(4) . . ?
C76 C71 C72 120.6(12) . . ?
C76 C71 P2 120.3(9) . . ?
C72 C71 P2 118.9(10) . . ?
C73 C72 C71 118.7(14) . . ?
C72 C73 C74 122.0(13) . . ?
C75 C74 C73 118.6(13) . . ?
C74 C75 C76 119.2(12) . . ?
C71 C76 C75 120.8(11) . . ?
C82 C81 C86 118.0(11) . . ?
C82 C81 P2 124.1(9) . . ?
C86 C81 P2 117.7(9) . . ?
C81 C82 C83 120.8(14) . . ?
C84 C83 C82 120.8(14) . . ?
C83 C84 C85 119.9(13) . . ?
C86 C85 C84 118.9(13) . . ?
C85 C86 C81 121.6(12) . . ?
C96 C91 C92 118.4(12) . . ?
C96 C91 P2 118.2(10) . . ?
C92 C91 P2 123.4(10) . . ?
C93 C92 C91 120.9(13) . . ?
C94 C93 C92 119.4(14) . . ?
C95 C94 C93 119.0(13) . . ?
C96 C95 C94 122.0(15) . . ?
C95 C96 C91 120.2(14) . . ?
N116 Ru3 O101 77.3(3) . . ?
N116 Ru3 P3 94.1(3) . . ?
O101 Ru3 P3 89.0(2) . . ?
N116 Ru3 Cl5 95.4(3) . . ?
O101 Ru3 Cl5 170.8(2) . . ?
P3 Ru3 Cl5 97.16(10) . . ?
N116 Ru3 Cl6 177.1(3) . . ?
O101 Ru3 Cl6 102.5(2) . . ?
P3 Ru3 Cl6 88.81(10) . . ?
Cl5 Ru3 Cl6 84.53(9) . . ?
N116 Ru3 Cl4 95.1(3) . . ?
O101 Ru3 Cl4 92.5(2) . . ?
P3 Ru3 Cl4 170.77(10) . . ?
Cl5 Ru3 Cl4 82.50(9) . . ?
Cl6 Ru3 Cl4 81.97(9) . . ?
N116 Ru3 Ru4 128.1(3) . . ?
O101 Ru3 Ru4 129.6(2) . . ?
P3 Ru3 Ru4 124.51(8) . . ?
Cl5 Ru3 Ru4 51.25(7) . . ?
Cl6 Ru3 Ru4 49.82(6) . . ?
Cl4 Ru3 Ru4 48.67(6) . . ?
N136 Ru4 O121 77.6(3) . . ?
N136 Ru4 P4 94.9(3) . . ?
O121 Ru4 P4 86.7(2) . . ?
N136 Ru4 Cl4 93.6(3) . . ?
O121 Ru4 Cl4 168.5(2) . . ?
P4 Ru4 Cl4 101.54(10) . . ?
N136 Ru4 Cl6 176.9(3) . . ?
O121 Ru4 Cl6 104.8(2) . . ?
P4 Ru4 Cl6 87.12(10) . . ?
Cl4 Ru4 Cl6 83.77(9) . . ?
N136 Ru4 Cl5 95.8(3) . . ?
O121 Ru4 Cl5 91.2(2) . . ?
P4 Ru4 Cl5 168.41(10) . . ?
Cl4 Ru4 Cl5 82.30(9) . . ?
Cl6 Ru4 Cl5 82.41(9) . . ?
N136 Ru4 Ru3 127.3(3) . . ?
O121 Ru4 Ru3 129.4(2) . . ?
P4 Ru4 Ru3 126.13(8) . . ?
Cl4 Ru4 Ru3 51.15(7) . . ?
Cl6 Ru4 Ru3 49.75(6) . . ?
Cl5 Ru4 Ru3 48.50(6) . . ?
Ru4 Cl4 Ru3 80.17(8) . . ?
Ru3 Cl5 Ru4 80.25(8) . . ?
Ru3 Cl6 Ru4 80.43(8) . . ?
C102 O101 Ru3 113.6(7) . . ?
O101 C102 C115 117.9(9) . . ?
O101 C102 C103 122.2(11) . . ?
C115 C102 C103 119.9(11) . . ?
C104 C103 C108 121.2(11) . . ?
C104 C103 C102 120.2(12) . . ?
C108 C103 C102 118.6(11) . . ?
C103 C104 C105 119.9(13) . . ?
C106 C105 C104 118.4(13) . . ?
C107 C106 C105 122.2(12) . . ?
C106 C107 C108 120.7(13) . . ?
C107 C108 C103 117.5(12) . . ?
C107 C108 C109 121.5(12) . . ?
C103 C108 C109 121.0(11) . . ?
C110 C109 C114 117.4(12) . . ?
C110 C109 C108 121.8(12) . . ?
C114 C109 C108 120.8(11) . . ?
C111 C110 C109 121.3(12) . . ?
C112 C111 C110 120.6(13) . . ?
C113 C112 C111 120.0(14) . . ?
C112 C113 C114 120.3(12) . . ?
C109 C114 C113 120.5(11) . . ?
C109 C114 C115 118.0(11) . . ?
C113 C114 C115 121.4(10) . . ?
N116 C115 C102 111.4(10) . . ?
N116 C115 C114 127.1(10) . . ?
C102 C115 C114 121.5(10) . . ?
C115 N116 Ru3 119.6(8) . . ?
C122 O121 Ru4 113.0(7) . . ?
O121 C122 C135 117.4(9) . . ?
O121 C122 C123 121.9(10) . . ?
C135 C122 C123 120.7(10) . . ?
C124 C123 C128 122.3(10) . . ?
C124 C123 C122 120.6(11) . . ?
C128 C123 C122 117.1(11) . . ?
C125 C124 C123 118.9(12) . . ?
C126 C125 C124 119.3(12) . . ?
C127 C126 C125 122.9(12) . . ?
C126 C127 C128 121.3(13) . . ?
C127 C128 C123 115.3(11) . . ?
C127 C128 C129 122.6(12) . . ?
C123 C128 C129 122.0(10) . . ?
C134 C129 C130 117.0(11) . . ?
C134 C129 C128 120.3(10) . . ?
C130 C129 C128 122.6(11) . . ?
C131 C130 C129 122.6(12) . . ?
C130 C131 C132 120.1(11) . . ?
C133 C132 C131 119.3(12) . . ?
C132 C133 C134 120.3(11) . . ?
C129 C134 C133 120.5(10) . . ?
C129 C134 C135 118.6(11) . . ?
C133 C134 C135 120.7(10) . . ?
N136 C135 C122 111.4(9) . . ?
N136 C135 C134 127.7(10) . . ?
C122 C135 C134 120.8(10) . . ?
C135 N136 Ru4 120.0(8) . . ?
C161 P3 C151 106.0(5) . . ?
C161 P3 C141 103.9(5) . . ?
C151 P3 C141 103.3(5) . . ?
C161 P3 Ru3 110.5(3) . . ?
C151 P3 Ru3 118.1(4) . . ?
C141 P3 Ru3 113.8(4) . . ?
C142 C141 C146 119.7(11) . . ?
C142 C141 P3 118.3(9) . . ?
C146 C141 P3 121.8(9) . . ?
C143 C142 C141 119.0(11) . . ?
C142 C143 C144 120.5(12) . . ?
C145 C144 C143 120.1(11) . . ?
C146 C145 C144 120.3(12) . . ?
C145 C146 C141 120.3(11) . . ?
C156 C151 C152 119.7(12) . . ?
C156 C151 P3 123.5(10) . . ?
C152 C151 P3 116.7(9) . . ?
C153 C152 C151 118.6(12) . . ?
C154 C153 C152 121.8(14) . . ?
C153 C154 C155 119.4(14) . . ?
C154 C155 C156 120.6(14) . . ?
C155 C156 C151 119.8(14) . . ?
C162 C161 C166 121.0(11) . . ?
C162 C161 P3 119.7(9) . . ?
C166 C161 P3 119.1(9) . . ?
C161 C162 C163 119.8(12) . . ?
C164 C163 C162 119.5(12) . . ?
C163 C164 C165 121.3(12) . . ?
C164 C165 C166 119.4(12) . . ?
C161 C166 C165 119.0(12) . . ?
C171 P4 C191 105.0(5) . . ?
C171 P4 C181 102.2(5) . . ?
C191 P4 C181 103.0(5) . . ?
C171 P4 Ru4 110.5(3) . . ?
C191 P4 Ru4 119.5(4) . . ?
C181 P4 Ru4 114.8(4) . . ?
C176 C171 C172 119.0(11) . . ?
C176 C171 P4 121.9(9) . . ?
C172 C171 P4 119.1(9) . . ?
C171 C172 C173 119.7(12) . . ?
C174 C173 C172 119.6(12) . . ?
C175 C174 C173 120.4(11) . . ?
C174 C175 C176 119.9(12) . . ?
C175 C176 C171 121.4(12) . . ?
C182 C181 C186 118.5(10) . . ?
C182 C181 P4 121.3(9) . . ?
C186 C181 P4 120.1(9) . . ?
C181 C182 C183 121.4(12) . . ?
C184 C183 C182 120.2(12) . . ?
C183 C184 C185 120.4(12) . . ?
C184 C185 C186 119.7(12) . . ?
C185 C186 C181 119.8(11) . . ?
C196 C191 C192 119.6(11) . . ?
C196 C191 P4 122.3(9) . . ?
C192 C191 P4 118.1(9) . . ?
C191 C192 C193 118.0(11) . . ?
C194 C193 C192 121.8(13) . . ?
C193 C194 C195 119.7(12) . . ?
C196 C195 C194 119.9(12) . . ?
C195 C196 C191 120.9(12) . . ?
N216 Ru5 O201 77.4(3) . . ?
N216 Ru5 P5 94.1(3) . . ?
O201 Ru5 P5 86.3(2) . . ?
N216 Ru5 Cl8 99.0(3) . . ?
O201 Ru5 Cl8 172.4(2) . . ?
P5 Ru5 Cl8 100.69(10) . . ?
N216 Ru5 Cl9 172.6(3) . . ?
O201 Ru5 Cl9 102.9(2) . . ?
P5 Ru5 Cl9 93.30(10) . . ?
Cl8 Ru5 Cl9 79.80(9) . . ?
N216 Ru5 Cl7 87.6(3) . . ?
O201 Ru5 Cl7 91.2(2) . . ?
P5 Ru5 Cl7 176.58(10) . . ?
Cl8 Ru5 Cl7 81.97(9) . . ?
Cl9 Ru5 Cl7 85.02(9) . . ?
N236 Ru6 O221 77.2(3) . . ?
N236 Ru6 P6 90.6(3) . . ?
O221 Ru6 P6 97.3(2) . . ?
N236 Ru6 Cl7 95.1(3) . . ?
O221 Ru6 Cl7 171.2(2) . . ?
P6 Ru6 Cl7 86.99(10) . . ?
N236 Ru6 Cl9 174.9(3) . . ?
O221 Ru6 Cl9 99.7(2) . . ?
P6 Ru6 Cl9 93.81(10) . . ?
Cl7 Ru6 Cl9 87.68(9) . . ?
N236 Ru6 Cl8 98.5(3) . . ?
O221 Ru6 Cl8 95.1(2) . . ?
P6 Ru6 Cl8 166.02(10) . . ?
Cl7 Ru6 Cl8 81.71(9) . . ?
Cl9 Ru6 Cl8 77.61(9) . . ?
Ru6 Cl7 Ru5 82.14(8) . . ?
Ru5 Cl8 Ru6 79.75(8) . . ?
Ru6 Cl9 Ru5 80.81(8) . . ?
C202 O201 Ru5 114.4(7) . . ?
O201 C202 C215 117.2(9) . . ?
O201 C202 C203 121.7(10) . . ?
C215 C202 C203 121.1(10) . . ?
C204 C203 C202 121.6(11) . . ?
C204 C203 C208 121.2(11) . . ?
C202 C203 C208 117.2(11) . . ?
C205 C204 C203 120.5(12) . . ?
C204 C205 C206 120.4(13) . . ?
C205 C206 C207 120.4(12) . . ?
C206 C207 C208 121.8(12) . . ?
C207 C208 C209 123.6(11) . . ?
C207 C208 C203 115.7(12) . . ?
C209 C208 C203 120.6(10) . . ?
C214 C209 C210 117.1(12) . . ?
C214 C209 C208 121.8(10) . . ?
C210 C209 C208 121.1(12) . . ?
C211 C210 C209 121.9(13) . . ?
C210 C211 C212 119.6(12) . . ?
C213 C212 C211 120.6(13) . . ?
C212 C213 C214 120.1(12) . . ?
C213 C214 C209 120.5(11) . . ?
C213 C214 C215 121.0(11) . . ?
C209 C214 C215 118.2(11) . . ?
N216 C215 C202 111.7(9) . . ?
N216 C215 C214 127.2(10) . . ?
C202 C215 C214 121.0(10) . . ?
C215 N216 Ru5 119.2(7) . . ?
C222 O221 Ru6 115.6(7) . . ?
O221 C222 C223 124.2(11) . . ?
O221 C222 C235 115.2(10) . . ?
C223 C222 C235 120.6(11) . . ?
C224 C223 C228 120.2(11) . . ?
C224 C223 C222 121.1(12) . . ?
C228 C223 C222 118.7(11) . . ?
C225 C224 C223 121.0(14) . . ?
C224 C225 C226 120.0(15) . . ?
C227 C226 C225 118.8(13) . . ?
C226 C227 C228 123.4(14) . . ?
C227 C228 C223 116.7(12) . . ?
C227 C228 C229 121.5(13) . . ?
C223 C228 C229 121.7(11) . . ?
C230 C229 C234 116.4(12) . . ?
C230 C229 C228 123.7(12) . . ?
C234 C229 C228 120.0(11) . . ?
C231 C230 C229 123.3(12) . . ?
C230 C231 C232 120.1(12) . . ?
C233 C232 C231 118.9(13) . . ?
C232 C233 C234 121.2(12) . . ?
C233 C234 C229 120.0(11) . . ?
C233 C234 C235 121.3(10) . . ?
C229 C234 C235 118.6(11) . . ?
N236 C235 C222 112.0(10) . . ?
N236 C235 C234 127.8(10) . . ?
C222 C235 C234 120.1(10) . . ?
C235 N236 Ru6 119.8(8) . . ?
C251 P5 C241 101.0(5) . . ?
C251 P5 C261 106.7(5) . . ?
C241 P5 C261 104.4(5) . . ?
C251 P5 Ru5 120.7(4) . . ?
C241 P5 Ru5 114.9(4) . . ?
C261 P5 Ru5 107.7(4) . . ?
C246 C241 C242 119.2(11) . . ?
C246 C241 P5 122.7(9) . . ?
C242 C241 P5 118.1(9) . . ?
C243 C242 C241 119.3(13) . . ?
C244 C243 C242 121.7(14) . . ?
C243 C244 C245 120.1(13) . . ?
C246 C245 C244 119.1(14) . . ?
C241 C246 C245 120.5(12) . . ?
C256 C251 C252 118.7(11) . . ?
C256 C251 P5 118.4(9) . . ?
C252 C251 P5 122.5(9) . . ?
C253 C252 C251 120.5(12) . . ?
C252 C253 C254 119.6(13) . . ?
C255 C254 C253 120.0(12) . . ?
C256 C255 C254 120.5(13) . . ?
C255 C256 C251 120.7(13) . . ?
C262 C261 C266 118.8(10) . . ?
C262 C261 P5 121.7(9) . . ?
C266 C261 P5 118.8(8) . . ?
C261 C262 C263 119.6(12) . . ?
C264 C263 C262 119.9(14) . . ?
C265 C264 C263 122.5(13) . . ?
C264 C265 C266 119.5(13) . . ?
C265 C266 C261 119.8(12) . . ?
C291 P6 C281 104.9(5) . . ?
C291 P6 C271 104.7(5) . . ?
C281 P6 C271 103.5(5) . . ?
C291 P6 Ru6 112.2(4) . . ?
C281 P6 Ru6 117.4(4) . . ?
C271 P6 Ru6 113.0(4) . . ?
C276 C271 C272 119.6(11) . . ?
C276 C271 P6 120.3(9) . . ?
C272 C271 P6 119.9(9) . . ?
C273 C272 C271 119.6(12) . . ?
C274 C273 C272 120.7(13) . . ?
C273 C274 C275 120.6(12) . . ?
C274 C275 C276 120.6(12) . . ?
C271 C276 C275 118.7(11) . . ?
C286 C281 C282 118.5(11) . . ?
C286 C281 P6 123.1(9) . . ?
C282 C281 P6 118.3(9) . . ?
C283 C282 C281 121.0(12) . . ?
C282 C283 C284 120.0(12) . . ?
C285 C284 C283 118.0(12) . . ?
C286 C285 C284 121.6(12) . . ?
C281 C286 C285 120.8(11) . . ?
C292 C291 C296 118.4(11) . . ?
C292 C291 P6 123.8(10) . . ?
C296 C291 P6 117.8(9) . . ?
C291 C292 C293 120.3(13) . . ?
C294 C293 C292 120.6(13) . . ?
C295 C294 C293 119.0(11) . . ?
C294 C295 C296 120.9(13) . . ?
C295 C296 C291 120.5(12) . . ?
N316 Ru7 O301 76.8(4) . . ?
N316 Ru7 P7 97.3(3) . . ?
O301 Ru7 P7 88.3(2) . . ?
N316 Ru7 Cl11 94.0(3) . . ?
O301 Ru7 Cl11 170.7(2) . . ?
P7 Ru7 Cl11 94.36(11) . . ?
N316 Ru7 Cl12 175.9(3) . . ?
O301 Ru7 Cl12 104.8(2) . . ?
P7 Ru7 Cl12 86.58(10) . . ?
Cl11 Ru7 Cl12 84.33(10) . . ?
N316 Ru7 Cl10 96.0(3) . . ?
O301 Ru7 Cl10 97.5(2) . . ?
P7 Ru7 Cl10 166.45(10) . . ?
Cl11 Ru7 Cl10 81.90(9) . . ?
Cl12 Ru7 Cl10 80.11(9) . . ?
N336 Ru8 O321 77.6(4) . . ?
N336 Ru8 P8 93.9(3) . . ?
O321 Ru8 P8 86.5(2) . . ?
N336 Ru8 Cl10 97.2(3) . . ?
O321 Ru8 Cl10 170.3(2) . . ?
P8 Ru8 Cl10 102.21(10) . . ?
N336 Ru8 Cl12 177.0(3) . . ?
O321 Ru8 Cl12 102.6(2) . . ?
P8 Ru8 Cl12 89.10(10) . . ?
Cl10 Ru8 Cl12 82.16(9) . . ?
N336 Ru8 Cl11 94.8(3) . . ?
O321 Ru8 Cl11 90.3(2) . . ?
P8 Ru8 Cl11 169.82(10) . . ?
Cl10 Ru8 Cl11 81.94(9) . . ?
Cl12 Ru8 Cl11 82.22(9) . . ?
Ru8 Cl10 Ru7 80.31(9) . . ?
Ru7 Cl11 Ru8 82.10(9) . . ?
Ru8 Cl12 Ru7 81.61(8) . . ?
C302 O301 Ru7 113.8(7) . . ?
O301 C302 C315 117.2(10) . . ?
O301 C302 C303 122.9(11) . . ?
C315 C302 C303 119.8(10) . . ?
C308 C303 C304 120.7(12) . . ?
C308 C303 C302 119.6(11) . . ?
C304 C303 C302 119.6(12) . . ?
C305 C304 C303 120.2(15) . . ?
C304 C305 C306 119.3(13) . . ?
C307 C306 C305 120.4(13) . . ?
C306 C307 C308 120.1(14) . . ?
C303 C308 C307 119.2(12) . . ?
C303 C308 C309 121.1(11) . . ?
C307 C308 C309 119.7(12) . . ?
C310 C309 C314 117.5(11) . . ?
C310 C309 C308 123.3(11) . . ?
C314 C309 C308 119.2(10) . . ?
C311 C310 C309 121.5(12) . . ?
C310 C311 C312 121.5(12) . . ?
C311 C312 C313 119.4(13) . . ?
C312 C313 C314 120.7(11) . . ?
C313 C314 C309 119.4(10) . . ?
C313 C314 C315 121.8(10) . . ?
C309 C314 C315 118.8(10) . . ?
N316 C315 C314 127.9(10) . . ?
N316 C315 C302 110.8(10) . . ?
C314 C315 C302 121.3(10) . . ?
C315 N316 Ru7 121.1(8) . . ?
C322 O321 Ru8 114.4(7) . . ?
O321 C322 C323 122.2(11) . . ?
O321 C322 C335 116.5(10) . . ?
C323 C322 C335 121.3(10) . . ?
C324 C323 C322 120.5(12) . . ?
C324 C323 C328 121.4(12) . . ?
C322 C323 C328 118.1(12) . . ?
C325 C324 C323 119.7(15) . . ?
C326 C325 C324 119.4(17) . . ?
C327 C326 C325 122.6(14) . . ?
C326 C327 C328 121.2(15) . . ?
C327 C328 C329 123.6(13) . . ?
C327 C328 C323 115.7(13) . . ?
C329 C328 C323 120.6(12) . . ?
C330 C329 C334 115.0(13) . . ?
C330 C329 C328 122.7(12) . . ?
C334 C329 C328 122.3(11) . . ?
C331 C330 C329 122.9(13) . . ?
C332 C331 C330 120.8(13) . . ?
C331 C332 C333 120.9(13) . . ?
C332 C333 C334 119.2(12) . . ?
C333 C334 C329 121.2(11) . . ?
C333 C334 C335 122.3(11) . . ?
C329 C334 C335 116.5(11) . . ?
N336 C335 C322 112.1(10) . . ?
N336 C335 C334 126.8(11) . . ?
C322 C335 C334 121.1(10) . . ?
C335 N336 Ru8 118.8(8) . . ?
C351 P7 C361 106.6(6) . . ?
C351 P7 C341 107.1(5) . . ?
C361 P7 C341 104.1(6) . . ?
C351 P7 Ru7 109.6(4) . . ?
C361 P7 Ru7 116.8(4) . . ?
C341 P7 Ru7 112.0(4) . . ?
C342 C341 C346 119.0(12) . . ?
C342 C341 P7 121.4(11) . . ?
C346 C341 P7 119.5(9) . . ?
C341 C342 C343 120.1(15) . . ?
C344 C343 C342 120.3(14) . . ?
C343 C344 C345 120.9(12) . . ?
C346 C345 C344 119.7(14) . . ?
C345 C346 C341 120.0(13) . . ?
C356 C351 C352 119.8(11) . . ?
C356 C351 P7 118.5(9) . . ?
C352 C351 P7 121.4(9) . . ?
C351 C352 C353 119.2(12) . . ?
C354 C353 C352 119.6(13) . . ?
C353 C354 C355 121.0(12) . . ?
C356 C355 C354 119.0(12) . . ?
C351 C356 C355 121.4(12) . . ?
C366 C361 C362 118.3(12) . . ?
C366 C361 P7 123.8(10) . . ?
C362 C361 P7 117.8(10) . . ?
C363 C362 C361 119.5(14) . . ?
C364 C363 C362 122.3(15) . . ?
C363 C364 C365 118.8(14) . . ?
C364 C365 C366 120.6(15) . . ?
C361 C366 C365 120.5(13) . . ?
C391 P8 C371 105.1(6) . . ?
C391 P8 C381 104.5(5) . . ?
C371 P8 C381 101.6(6) . . ?
C391 P8 Ru8 119.9(4) . . ?
C371 P8 Ru8 111.1(4) . . ?
C381 P8 Ru8 112.8(4) . . ?
C376 C371 C372 118.4(11) . . ?
C376 C371 P8 122.5(9) . . ?
C372 C371 P8 118.8(9) . . ?
C373 C372 C371 120.5(12) . . ?
C372 C373 C374 119.7(13) . . ?
C375 C374 C373 120.3(13) . . ?
C374 C375 C376 120.0(13) . . ?
C371 C376 C375 121.1(12) . . ?
C386 C381 C382 118.1(11) . . ?
C386 C381 P8 123.7(9) . . ?
C382 C381 P8 118.0(10) . . ?
C383 C382 C381 120.3(13) . . ?
C384 C383 C382 121.0(14) . . ?
C383 C384 C385 120.6(13) . . ?
C386 C385 C384 118.6(13) . . ?
C381 C386 C385 121.4(12) . . ?
C392 C391 C396 119.5(11) . . ?
C392 C391 P8 122.0(9) . . ?
C396 C391 P8 118.5(10) . . ?
C393 C392 C391 120.7(11) . . ?
C392 C393 C394 121.0(12) . . ?
C393 C394 C395 118.6(12) . . ?
C394 C395 C396 121.9(12) . . ?
C395 C396 C391 118.2(12) . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C407 137(3) . . ?
C406 C401 C407 103(3) . . ?
C403 C402 C401 120.0 . . ?
C404 C403 C402 120.0 . . ?
C405 C404 C403 120.0 . . ?
C404 C405 C406 120.0 . . ?
C405 C406 C401 120.0 . . ?
I35' I2 I1 108.58(13) . . ?
I35' I2 I3 72.43(13) . . ?
I1 I2 I3 178.74(5) . . ?
I21 I22 I23 177.22(5) . . ?
I33 I32 I31 175.89(7) . . ?
I33' I32' I31' 172.8(4) . . ?
I2 I35' I34' 138.0(3) . . ?
I11 I12 I13 174.58(5) . . ?

_refine_diff_density_max         4.719
_refine_diff_density_min         -2.586
_refine_diff_density_rms         0.162

_shelxl_version_number           2013-2

####################################################################### 
# 
# 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_4_1_2CH2Cl2
_database_code_depnum_ccdc_archive 'CCDC 1442786'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H50 Br6 Cl2 N2 O2 P2 Ru2'
_chemical_formula_weight         1705.51

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.1404(6)
_cell_length_b                   26.8318(10)
_cell_length_c                   17.1992(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.167(2)
_cell_angle_gamma                90
_cell_volume                     6524.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    9602
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.83

_exptl_crystal_description       Prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_F_000             3328
_exptl_transmission_factor_min   0.425
_exptl_transmission_factor_max   0.741
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    4.312
_shelx_estimated_absorpt_T_min   0.412
_shelx_estimated_absorpt_T_max   0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93156
_diffrn_reflns_av_unetI/netI     0.0300
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12818
_reflns_number_gt                10209
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.0853P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12818
_refine_ls_number_parameters     747
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1830
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_restrained_S_all      1.380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.07562(4) 0.78099(2) 0.47247(3) 0.03945(16) Uani 1 1 d . . . . .
Br2 Br 0.26060(4) 0.69662(2) 0.41340(4) 0.04378(17) Uani 1 1 d . . . . .
Br3 Br -0.08668(4) 0.68278(2) 0.40186(4) 0.04497(17) Uani 1 1 d . . . . .
Br4 Br 0.35340(7) 0.47750(3) 0.87834(5) 0.0729(3) Uani 1 1 d . . . . .
Br5 Br 0.56765(5) 0.44150(3) 0.77505(4) 0.0616(2) Uani 1 1 d . . . . .
Br6 Br 0.23526(5) 0.39201(3) 0.74034(5) 0.0682(2) Uani 1 1 d . . . . .
C2 C 0.0949(4) 0.6166(2) 0.5245(3) 0.0362(12) Uani 1 1 d . . . . .
C3 C 0.1001(4) 0.5875(2) 0.5957(3) 0.0369(13) Uani 1 1 d . . . . .
C4 C 0.0924(5) 0.6101(3) 0.6669(4) 0.0544(17) Uani 1 1 d . . . . .
H4 H 0.0812 0.6442 0.6691 0.065 Uiso 1 1 calc R U . . .
C5 C 0.1009(6) 0.5839(3) 0.7343(4) 0.070(2) Uani 1 1 d . . . . .
H5 H 0.0943 0.5994 0.7823 0.084 Uiso 1 1 calc R U . . .
C6 C 0.1199(7) 0.5327(3) 0.7286(5) 0.082(3) Uani 1 1 d . . . . .
H6 H 0.1284 0.5143 0.7741 0.098 Uiso 1 1 calc R U . . .
C7 C 0.1265(5) 0.5088(3) 0.6590(5) 0.062(2) Uani 1 1 d . . . . .
H7 H 0.1384 0.4748 0.6578 0.074 Uiso 1 1 calc R U . . .
C8 C 0.1155(4) 0.5351(2) 0.5898(4) 0.0409(14) Uani 1 1 d . . . . .
C9 C 0.1212(4) 0.5103(2) 0.5130(4) 0.0451(15) Uani 1 1 d . . . . .
C10 C 0.1325(5) 0.4584(2) 0.5067(5) 0.0544(18) Uani 1 1 d . . . . .
H10 H 0.1370 0.4393 0.5518 0.065 Uiso 1 1 calc R U . . .
C11 C 0.1368(5) 0.4355(3) 0.4372(5) 0.0608(19) Uani 1 1 d . . . . .
H11 H 0.1434 0.4011 0.4348 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1316(5) 0.4624(3) 0.3709(5) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.1366 0.4465 0.3231 0.075 Uiso 1 1 calc R U . . .
C13 C 0.1187(5) 0.5135(2) 0.3734(4) 0.0534(17) Uani 1 1 d . . . . .
H13 H 0.1133 0.5315 0.3273 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1140(4) 0.5380(2) 0.4434(4) 0.0382(13) Uani 1 1 d . . . . .
C15 C 0.1024(4) 0.5918(2) 0.4474(3) 0.0350(12) Uani 1 1 d . . . . .
C21 C 0.0903(4) 0.6687(2) 0.2269(3) 0.0346(12) Uani 1 1 d . . . . .
C22 C 0.0073(5) 0.6430(2) 0.2088(4) 0.0469(15) Uani 1 1 d . . . . .
H22 H -0.0507 0.6569 0.2209 0.056 Uiso 1 1 calc R U . . .
C23 C 0.0104(5) 0.5965(3) 0.1728(5) 0.065(2) Uani 1 1 d . . . . .
H23 H -0.0451 0.5794 0.1604 0.078 Uiso 1 1 calc R U . . .
C24 C 0.0969(6) 0.5766(3) 0.1561(5) 0.074(2) Uani 1 1 d . . . . .
H24 H 0.0993 0.5453 0.1330 0.089 Uiso 1 1 calc R U . . .
C25 C 0.1791(6) 0.6010(3) 0.1721(5) 0.069(2) Uani 1 1 d . . . . .
H25 H 0.2366 0.5873 0.1579 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1763(5) 0.6474(3) 0.2104(4) 0.0519(16) Uani 1 1 d . . . . .
H26 H 0.2323 0.6636 0.2245 0.062 Uiso 1 1 calc R U . . .
C31 C -0.0154(4) 0.7608(2) 0.2463(3) 0.0341(12) Uani 1 1 d . . . . .
C32 C -0.0426(5) 0.7579(3) 0.1687(4) 0.0486(15) Uani 1 1 d . . . . .
H32 H -0.0120 0.7359 0.1358 0.058 Uiso 1 1 calc R U . . .
C33 C -0.1163(6) 0.7881(3) 0.1394(5) 0.065(2) Uani 1 1 d . . . . .
H33 H -0.1358 0.7853 0.0876 0.079 Uiso 1 1 calc R U . . .
C34 C -0.1596(5) 0.8216(3) 0.1871(5) 0.0587(19) Uani 1 1 d . . . . .
H34 H -0.2082 0.8416 0.1676 0.070 Uiso 1 1 calc R U . . .
C35 C -0.1323(5) 0.8255(3) 0.2616(4) 0.0591(19) Uani 1 1 d . . . . .
H35 H -0.1615 0.8486 0.2937 0.071 Uiso 1 1 calc R U . . .
C36 C -0.0600(4) 0.7952(2) 0.2916(4) 0.0448(15) Uani 1 1 d . . . . .
H36 H -0.0417 0.7984 0.3437 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1816(4) 0.7646(2) 0.2522(3) 0.0340(12) Uani 1 1 d . . . . .
C42 C 0.2068(5) 0.7639(2) 0.1736(3) 0.0456(15) Uani 1 1 d . . . . .
H42 H 0.1781 0.7415 0.1393 0.055 Uiso 1 1 calc R U . . .
C43 C 0.2759(5) 0.7975(3) 0.1470(4) 0.0508(17) Uani 1 1 d . . . . .
H43 H 0.2928 0.7972 0.0950 0.061 Uiso 1 1 calc R U . . .
C44 C 0.3178(5) 0.8303(3) 0.1972(4) 0.0518(17) Uani 1 1 d . . . . .
H44 H 0.3633 0.8523 0.1796 0.062 Uiso 1 1 calc R U . . .
C45 C 0.2929(5) 0.8308(3) 0.2738(4) 0.0519(16) Uani 1 1 d . . . . .
H45 H 0.3221 0.8532 0.3078 0.062 Uiso 1 1 calc R U . . .
C46 C 0.2262(4) 0.7990(2) 0.3007(3) 0.0390(13) Uani 1 1 d . . . . .
H46 H 0.2100 0.8004 0.3528 0.047 Uiso 1 1 calc R U . . .
C51 C 0.3839(4) 0.4673(2) 0.6196(3) 0.0353(12) Uani 1 1 d . . . . .
C52 C 0.3721(4) 0.5018(2) 0.5551(3) 0.0362(13) Uani 1 1 d . . . . .
C53 C 0.3510(4) 0.5515(2) 0.5715(4) 0.0411(14) Uani 1 1 d . . . . .
H53 H 0.3443 0.5618 0.6227 0.049 Uiso 1 1 calc R U . . .
C54 C 0.3402(4) 0.5853(2) 0.5113(4) 0.0456(15) Uani 1 1 d . . . . .
H54 H 0.3266 0.6185 0.5213 0.055 Uiso 1 1 calc R U . . .
C55 C 0.3499(4) 0.5686(3) 0.4365(4) 0.0517(17) Uani 1 1 d . . . . .
H55 H 0.3439 0.5913 0.3959 0.062 Uiso 1 1 calc R U . . .
C56 C 0.3679(4) 0.5199(3) 0.4196(4) 0.0473(15) Uani 1 1 d . . . . .
H56 H 0.3727 0.5099 0.3680 0.057 Uiso 1 1 calc R U . . .
C57 C 0.3795(4) 0.4845(2) 0.4795(3) 0.0363(13) Uani 1 1 d . . . . .
C58 C 0.4022(4) 0.4313(2) 0.4636(4) 0.0419(14) Uani 1 1 d . . . . .
C59 C 0.4090(5) 0.4136(3) 0.3856(4) 0.0566(18) Uani 1 1 d . . . . .
H59 H 0.3960 0.4352 0.3444 0.068 Uiso 1 1 calc R U . . .
C60 C 0.4341(6) 0.3659(3) 0.3711(4) 0.066(2) Uani 1 1 d . . . . .
H60 H 0.4396 0.3553 0.3199 0.079 Uiso 1 1 calc R U . . .
C61 C 0.4513(7) 0.3333(3) 0.4297(5) 0.079(3) Uani 1 1 d . . . . .
H61 H 0.4671 0.3004 0.4187 0.095 Uiso 1 1 calc R U . . .
C62 C 0.4453(6) 0.3493(3) 0.5078(5) 0.068(2) Uani 1 1 d . . . . .
H62 H 0.4586 0.3271 0.5482 0.081 Uiso 1 1 calc R U . . .
C63 C 0.4194(4) 0.3982(2) 0.5240(4) 0.0426(14) Uani 1 1 d . . . . .
C64 C 0.4115(4) 0.4153(2) 0.6027(3) 0.0359(12) Uani 1 1 d . . . . .
C71 C 0.3322(4) 0.3347(2) 0.9193(4) 0.0466(15) Uani 1 1 d . . . . .
C72 C 0.2484(5) 0.3599(3) 0.9320(5) 0.072(2) Uani 1 1 d . . . . .
H72 H 0.2376 0.3905 0.9078 0.087 Uiso 1 1 calc R U . . .
C73 C 0.1818(6) 0.3410(4) 0.9792(6) 0.090(3) Uani 1 1 d . . . . .
H73 H 0.1240 0.3572 0.9833 0.108 Uiso 1 1 calc R U . . .
C74 C 0.1979(7) 0.2986(3) 1.0206(5) 0.076(2) Uani 1 1 d . . . . .
H74 H 0.1523 0.2868 1.0542 0.091 Uiso 1 1 calc R U . . .
C75 C 0.2800(6) 0.2737(3) 1.0130(4) 0.065(2) Uani 1 1 d . . . . .
H75 H 0.2912 0.2445 1.0408 0.078 Uiso 1 1 calc R U . . .
C76 C 0.3477(6) 0.2922(3) 0.9633(4) 0.0616(19) Uani 1 1 d . . . . .
H76 H 0.4051 0.2756 0.9594 0.074 Uiso 1 1 calc R U . . .
C81 C 0.5271(4) 0.3560(2) 0.9162(3) 0.0440(14) Uani 1 1 d . . . . .
C82 C 0.5462(6) 0.3983(3) 0.9593(4) 0.065(2) Uani 1 1 d . . . . .
H82 H 0.5053 0.4254 0.9555 0.077 Uiso 1 1 calc R U . . .
C83 C 0.6246(7) 0.4012(3) 1.0078(5) 0.076(2) Uani 1 1 d . . . . .
H83 H 0.6360 0.4300 1.0366 0.091 Uiso 1 1 calc R U . . .
C84 C 0.6871(6) 0.3610(3) 1.0137(5) 0.069(2) Uani 1 1 d . . . . .
H84 H 0.7412 0.3630 1.0453 0.082 Uiso 1 1 calc R U . . .
C85 C 0.6672(6) 0.3188(3) 0.9725(5) 0.073(2) Uani 1 1 d . . . . .
H85 H 0.7067 0.2913 0.9783 0.087 Uiso 1 1 calc R U . . .
C86 C 0.5899(5) 0.3159(3) 0.9223(4) 0.0563(18) Uani 1 1 d . . . . .
H86 H 0.5797 0.2874 0.8926 0.068 Uiso 1 1 calc R U . . .
C91 C 0.4377(4) 0.3018(2) 0.7883(4) 0.0399(14) Uani 1 1 d . . . . .
C92 C 0.3628(5) 0.2701(3) 0.7710(4) 0.0519(16) Uani 1 1 d . . . . .
H92 H 0.3066 0.2730 0.7978 0.062 Uiso 1 1 calc R U . . .
C93 C 0.3716(6) 0.2344(3) 0.7139(5) 0.067(2) Uani 1 1 d . . . . .
H93 H 0.3206 0.2136 0.7019 0.080 Uiso 1 1 calc R U . . .
C94 C 0.4550(6) 0.2288(3) 0.6741(5) 0.064(2) Uani 1 1 d . . . . .
H94 H 0.4604 0.2043 0.6362 0.077 Uiso 1 1 calc R U . . .
C95 C 0.5265(6) 0.2585(3) 0.6906(4) 0.0611(19) Uani 1 1 d . . . . .
H95 H 0.5827 0.2545 0.6640 0.073 Uiso 1 1 calc R U . . .
C96 C 0.5205(5) 0.2962(2) 0.7473(4) 0.0487(16) Uani 1 1 d . . . . .
H96 H 0.5717 0.3171 0.7572 0.058 Uiso 1 1 calc R U . . .
C97 C 0.1304(16) 0.5297(9) 0.9432(10) 0.100(7) Uani 0.5 1 d . . P . .
H97A H 0.1807 0.5460 0.9728 0.120 Uiso 0.5 1 calc R U P . .
H97B H 0.1502 0.5245 0.8902 0.120 Uiso 0.5 1 calc R U P . .
C98 C 0.3504(17) 0.4476(6) 0.1132(10) 0.097(7) Uani 0.5 1 d . . P . .
H98A H 0.3862 0.4783 0.1096 0.117 Uiso 0.5 1 calc R U P . .
H98B H 0.3345 0.4366 0.0608 0.117 Uiso 0.5 1 calc R U P . .
Cl1 Cl 0.047(3) 0.5556(15) 0.946(2) 0.56(2) Uiso 0.5 1 d . . P . .
Cl2 Cl 0.0956(17) 0.4758(10) 0.9858(14) 0.384(12) Uiso 0.5 1 d . . P . .
Cl3 Cl 0.2587(6) 0.4572(3) 0.1583(7) 0.175(4) Uani 0.5 1 d . . P . .
Cl4 Cl 0.4188(9) 0.4024(3) 0.1601(5) 0.200(5) Uani 0.5 1 d . . P . .
N16 N 0.0980(3) 0.62209(17) 0.3911(3) 0.0368(11) Uani 1 1 d . . . . .
H16 H 0.1005 0.6114 0.3440 0.044 Uiso 1 1 calc R U . . .
N65 N 0.4245(4) 0.38906(18) 0.6658(3) 0.0434(12) Uani 1 1 d . . . . .
H65 H 0.4441 0.3588 0.6636 0.052 Uiso 1 1 calc R U . . .
O1 O 0.0861(3) 0.66292(14) 0.5240(2) 0.0382(9) Uani 1 1 d . . . . .
O50 O 0.3743(3) 0.48013(14) 0.6887(2) 0.0440(10) Uani 1 1 d . . . . .
P20 P 0.08513(10) 0.72531(5) 0.28476(8) 0.0299(3) Uani 1 1 d . . . . .
P70 P 0.42235(11) 0.35495(6) 0.85241(9) 0.0388(4) Uani 1 1 d . . . . .
Ru1 Ru 0.08492(3) 0.69724(2) 0.41290(2) 0.03040(14) Uani 1 1 d . . . . .
Ru2 Ru 0.39671(3) 0.42222(2) 0.77096(3) 0.03816(15) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Ru1 2.4744(7) . ?
Br2 Ru1 2.4841(7) . ?
Br3 Ru1 2.4607(7) . ?
Br4 Ru2 2.4561(9) . ?
Br5 Ru2 2.4716(8) . ?
Br6 Ru2 2.4692(9) . ?
C2 O1 1.249(7) . ?
C2 C3 1.453(8) . ?
C2 C15 1.490(8) . ?
C3 C4 1.372(9) . ?
C3 C8 1.427(8) . ?
C4 C5 1.358(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.405(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.362(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.483(9) . ?
C9 C10 1.405(8) . ?
C9 C14 1.411(9) . ?
C10 C11 1.347(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.375(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.453(8) . ?
C15 N16 1.265(7) . ?
C21 C26 1.378(8) . ?
C21 C22 1.390(8) . ?
C21 P20 1.819(6) . ?
C22 C23 1.393(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.358(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.410(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C36 1.368(8) . ?
C31 C32 1.385(8) . ?
C31 P20 1.825(6) . ?
C32 C33 1.405(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.371(11) . ?
C33 H33 0.9300 . ?
C34 C35 1.335(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.399(9) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.388(8) . ?
C41 C42 1.404(8) . ?
C41 P20 1.821(6) . ?
C42 C43 1.413(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.359(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.370(9) . ?
C44 H44 0.9300 . ?
C45 C46 1.360(9) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C51 O50 1.247(7) . ?
C51 C52 1.452(8) . ?
C51 C64 1.481(8) . ?
C52 C57 1.386(8) . ?
C52 C53 1.396(8) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9300 . ?
C54 C55 1.371(9) . ?
C54 H54 0.9300 . ?
C55 C56 1.366(9) . ?
C55 H55 0.9300 . ?
C56 C57 1.408(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.491(8) . ?
C58 C63 1.383(9) . ?
C58 C59 1.427(9) . ?
C59 C60 1.354(11) . ?
C59 H59 0.9300 . ?
C60 C61 1.353(11) . ?
C60 H60 0.9300 . ?
C61 C62 1.414(11) . ?
C61 H61 0.9300 . ?
C62 C63 1.394(9) . ?
C62 H62 0.9300 . ?
C63 C64 1.436(8) . ?
C64 N65 1.303(7) . ?
C71 C76 1.383(9) . ?
C71 C72 1.386(9) . ?
C71 P70 1.817(6) . ?
C72 C73 1.355(10) . ?
C72 H72 0.9300 . ?
C73 C74 1.357(12) . ?
C73 H73 0.9300 . ?
C74 C75 1.349(12) . ?
C74 H74 0.9300 . ?
C75 C76 1.389(10) . ?
C75 H75 0.9300 . ?
C76 H76 0.9300 . ?
C81 C82 1.379(10) . ?
C81 C86 1.398(9) . ?
C81 P70 1.826(6) . ?
C82 C83 1.375(11) . ?
C82 H82 0.9300 . ?
C83 C84 1.398(11) . ?
C83 H83 0.9300 . ?
C84 C85 1.361(11) . ?
C84 H84 0.9300 . ?
C85 C86 1.381(10) . ?
C85 H85 0.9300 . ?
C86 H86 0.9300 . ?
C91 C92 1.386(9) . ?
C91 C96 1.386(9) . ?
C91 P70 1.819(6) . ?
C92 C93 1.381(10) . ?
C92 H92 0.9300 . ?
C93 C94 1.384(11) . ?
C93 H93 0.9300 . ?
C94 C95 1.314(11) . ?
C94 H94 0.9300 . ?
C95 C96 1.409(10) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?
C97 Cl1 1.37(4) . ?
C97 Cl2 1.70(3) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C98 Cl3 1.55(2) . ?
C98 Cl4 1.74(2) . ?
C98 H98A 0.9700 . ?
C98 H98B 0.9700 . ?
N16 Ru1 2.060(5) . ?
N16 H16 0.8600 . ?
N65 Ru2 2.060(5) . ?
N65 H65 0.8600 . ?
O1 Ru1 2.121(4) . ?
O50 Ru2 2.121(4) . ?
P20 Ru1 2.3293(14) . ?
P70 Ru2 2.3090(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C2 C3 122.9(5) . . ?
O1 C2 C15 116.6(5) . . ?
C3 C2 C15 120.5(5) . . ?
C4 C3 C8 120.9(5) . . ?
C4 C3 C2 120.8(6) . . ?
C8 C3 C2 118.3(5) . . ?
C5 C4 C3 121.8(7) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 117.3(8) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 H5 121.3 . . ?
C7 C6 C5 122.5(7) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 116.9(6) . . ?
C7 C8 C9 121.9(6) . . ?
C3 C8 C9 121.2(5) . . ?
C10 C9 C14 117.7(6) . . ?
C10 C9 C8 121.4(6) . . ?
C14 C9 C8 120.9(5) . . ?
C11 C10 C9 121.7(7) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 120.5(7) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.7(7) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C9 119.0(6) . . ?
C13 C14 C15 121.5(6) . . ?
C9 C14 C15 119.4(5) . . ?
N16 C15 C14 127.3(5) . . ?
N16 C15 C2 113.0(5) . . ?
C14 C15 C2 119.7(5) . . ?
C26 C21 C22 119.6(6) . . ?
C26 C21 P20 120.2(5) . . ?
C22 C21 P20 119.6(4) . . ?
C21 C22 C23 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 118.6(7) . . ?
C24 C23 H23 120.7 . . ?
C22 C23 H23 120.7 . . ?
C25 C24 C23 122.2(7) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 119.3(7) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C21 C26 C25 119.7(7) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C36 C31 C32 117.8(6) . . ?
C36 C31 P20 120.6(4) . . ?
C32 C31 P20 121.2(5) . . ?
C31 C32 C33 120.1(7) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.2(7) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.2(7) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C31 C36 C35 121.6(6) . . ?
C31 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C46 C41 C42 117.8(5) . . ?
C46 C41 P20 122.3(4) . . ?
C42 C41 P20 119.6(4) . . ?
C41 C42 C43 119.6(6) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C44 C43 C42 120.2(6) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C43 C44 C45 120.0(6) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C46 C45 C44 120.9(6) . . ?
C46 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C45 C46 C41 121.5(6) . . ?
C45 C46 H46 119.2 . . ?
C41 C46 H46 119.2 . . ?
O50 C51 C52 122.7(5) . . ?
O50 C51 C64 118.8(5) . . ?
C52 C51 C64 118.5(5) . . ?
C57 C52 C53 122.0(5) . . ?
C57 C52 C51 119.6(5) . . ?
C53 C52 C51 118.4(5) . . ?
C54 C53 C52 119.7(6) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C55 C54 C53 118.5(6) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
C56 C55 C54 122.4(6) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56 119.7 . . ?
C57 C56 H56 119.7 . . ?
C52 C57 C56 116.8(5) . . ?
C52 C57 C58 120.9(5) . . ?
C56 C57 C58 122.2(5) . . ?
C63 C58 C59 118.6(6) . . ?
C63 C58 C57 120.8(5) . . ?
C59 C58 C57 120.6(6) . . ?
C60 C59 C58 120.6(7) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C61 C60 C59 121.2(7) . . ?
C61 C60 H60 119.4 . . ?
C59 C60 H60 119.4 . . ?
C60 C61 C62 120.0(7) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C63 C62 C61 119.7(7) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C58 C63 C62 119.8(6) . . ?
C58 C63 C64 119.2(5) . . ?
C62 C63 C64 120.9(6) . . ?
N65 C64 C63 127.0(5) . . ?
N65 C64 C51 112.2(5) . . ?
C63 C64 C51 120.8(5) . . ?
C76 C71 C72 116.3(6) . . ?
C76 C71 P70 119.1(5) . . ?
C72 C71 P70 124.6(5) . . ?
C73 C72 C71 121.2(7) . . ?
C73 C72 H72 119.4 . . ?
C71 C72 H72 119.4 . . ?
C72 C73 C74 121.2(8) . . ?
C72 C73 H73 119.4 . . ?
C74 C73 H73 119.4 . . ?
C75 C74 C73 120.0(8) . . ?
C75 C74 H74 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C75 C76 119.2(7) . . ?
C74 C75 H75 120.4 . . ?
C76 C75 H75 120.4 . . ?
C71 C76 C75 121.9(7) . . ?
C71 C76 H76 119.1 . . ?
C75 C76 H76 119.1 . . ?
C82 C81 C86 118.4(6) . . ?
C82 C81 P70 118.9(5) . . ?
C86 C81 P70 122.6(5) . . ?
C83 C82 C81 121.2(7) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 120.1(7) . . ?
C82 C83 H83 119.9 . . ?
C84 C83 H83 119.9 . . ?
C85 C84 C83 118.7(7) . . ?
C85 C84 H84 120.7 . . ?
C83 C84 H84 120.7 . . ?
C84 C85 C86 121.7(7) . . ?
C84 C85 H85 119.1 . . ?
C86 C85 H85 119.1 . . ?
C85 C86 C81 119.8(7) . . ?
C85 C86 H86 120.1 . . ?
C81 C86 H86 120.1 . . ?
C92 C91 C96 118.3(6) . . ?
C92 C91 P70 120.7(5) . . ?
C96 C91 P70 120.4(5) . . ?
C93 C92 C91 119.9(7) . . ?
C93 C92 H92 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C93 C94 121.1(7) . . ?
C92 C93 H93 119.4 . . ?
C94 C93 H93 119.4 . . ?
C95 C94 C93 119.2(7) . . ?
C95 C94 H94 120.4 . . ?
C93 C94 H94 120.4 . . ?
C94 C95 C96 121.8(7) . . ?
C94 C95 H95 119.1 . . ?
C96 C95 H95 119.1 . . ?
C91 C96 C95 119.6(6) . . ?
C91 C96 H96 120.2 . . ?
C95 C96 H96 120.2 . . ?
Cl1 C97 Cl2 99(2) . . ?
Cl1 C97 H97A 112.0 . . ?
Cl2 C97 H97A 112.0 . . ?
Cl1 C97 H97B 112.0 . . ?
Cl2 C97 H97B 112.0 . . ?
H97A C97 H97B 109.6 . . ?
Cl3 C98 Cl4 110.3(11) . . ?
Cl3 C98 H98A 109.6 . . ?
Cl4 C98 H98A 109.6 . . ?
Cl3 C98 H98B 109.6 . . ?
Cl4 C98 H98B 109.6 . . ?
H98A C98 H98B 108.1 . . ?
C15 N16 Ru1 119.5(4) . . ?
C15 N16 H16 120.2 . . ?
Ru1 N16 H16 120.2 . . ?
C64 N65 Ru2 118.2(4) . . ?
C64 N65 H65 120.9 . . ?
Ru2 N65 H65 120.9 . . ?
C2 O1 Ru1 115.9(4) . . ?
C51 O50 Ru2 114.6(4) . . ?
C21 P20 C41 106.1(3) . . ?
C21 P20 C31 106.1(3) . . ?
C41 P20 C31 99.8(2) . . ?
C21 P20 Ru1 104.37(18) . . ?
C41 P20 Ru1 119.58(18) . . ?
C31 P20 Ru1 119.71(18) . . ?
C71 P70 C91 104.1(3) . . ?
C71 P70 C81 101.2(3) . . ?
C91 P70 C81 105.7(3) . . ?
C71 P70 Ru2 120.9(2) . . ?
C91 P70 Ru2 105.33(19) . . ?
C81 P70 Ru2 117.9(2) . . ?
N16 Ru1 O1 74.95(16) . . ?
N16 Ru1 P20 98.17(13) . . ?
O1 Ru1 P20 173.11(11) . . ?
N16 Ru1 Br3 85.64(13) . . ?
O1 Ru1 Br3 89.47(11) . . ?
P20 Ru1 Br3 89.90(4) . . ?
N16 Ru1 Br1 165.97(13) . . ?
O1 Ru1 Br1 91.19(10) . . ?
P20 Ru1 Br1 95.69(4) . . ?
Br3 Ru1 Br1 96.57(3) . . ?
N16 Ru1 Br2 84.28(13) . . ?
O1 Ru1 Br2 90.26(11) . . ?
P20 Ru1 Br2 89.13(4) . . ?
Br3 Ru1 Br2 169.63(3) . . ?
Br1 Ru1 Br2 93.80(2) . . ?
N65 Ru2 O50 76.08(17) . . ?
N65 Ru2 P70 99.48(14) . . ?
O50 Ru2 P70 175.52(12) . . ?
N65 Ru2 Br4 167.34(14) . . ?
O50 Ru2 Br4 91.31(11) . . ?
P70 Ru2 Br4 93.11(5) . . ?
N65 Ru2 Br6 82.12(15) . . ?
O50 Ru2 Br6 88.46(12) . . ?
P70 Ru2 Br6 90.34(5) . . ?
Br4 Ru2 Br6 96.60(4) . . ?
N65 Ru2 Br5 84.93(15) . . ?
O50 Ru2 Br5 89.92(12) . . ?
P70 Ru2 Br5 90.28(4) . . ?
Br4 Ru2 Br5 96.37(4) . . ?
Br6 Ru2 Br5 166.96(4) . . ?

_refine_diff_density_max         1.383
_refine_diff_density_min         -0.955
_refine_diff_density_rms         0.122

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_5_Br3
_database_code_depnum_ccdc_archive 'CCDC 1454005'
_audit_update_record             
;
2016-03-16 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H38 Br3 Cl2 O2 P2 Ru'
_chemical_formula_weight         1144.44

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'

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

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

_cell_length_a                   11.5750(4)
_cell_length_b                   15.2217(5)
_cell_length_c                   13.6668(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.3460(10)
_cell_angle_gamma                90
_cell_volume                     2285.58(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9821
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.35

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.663
_exptl_crystal_F_000             1134
_exptl_transmission_factor_min   0.524
_exptl_transmission_factor_max   0.743
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    3.192
_shelx_estimated_absorpt_T_min   0.362
_shelx_estimated_absorpt_T_max   0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   Mo
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34019
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.676
_diffrn_reflns_theta_max         26.374
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4662
_reflns_number_gt                3948
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4662
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.956
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.7500 0.63884(3) 0.2500 0.04699(15) Uani 1 2 d S T P . .
Br2 Br 0.97480(4) 0.63955(2) 0.26574(3) 0.06479(15) Uani 1 1 d . . . . .
C2 C 0.2687(2) 0.33251(16) 0.30734(17) 0.0295(5) Uani 1 1 d . . . . .
C3 C 0.2880(2) 0.41347(16) 0.36301(18) 0.0330(5) Uani 1 1 d . . . . .
C4 C 0.3239(3) 0.41334(18) 0.4713(2) 0.0471(7) Uani 1 1 d . . . . .
H4 H 0.3361 0.3605 0.5073 0.057 Uiso 1 1 calc R U . . .
C5 C 0.3408(4) 0.4917(2) 0.5234(2) 0.0655(9) Uani 1 1 d . . . . .
H5 H 0.3650 0.4923 0.5951 0.079 Uiso 1 1 calc R U . . .
C6 C 0.3221(4) 0.5696(2) 0.4696(2) 0.0668(10) Uani 1 1 d . . . . .
H6 H 0.3332 0.6225 0.5053 0.080 Uiso 1 1 calc R U . . .
C7 C 0.2869(3) 0.57016(18) 0.3633(2) 0.0510(7) Uani 1 1 d . . . . .
H7 H 0.2748 0.6237 0.3286 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2695(2) 0.49297(16) 0.30707(18) 0.0354(5) Uani 1 1 d . . . . .
C21 C 0.4975(2) 0.23757(16) 0.20022(18) 0.0338(5) Uani 1 1 d . . . . .
C22 C 0.4429(2) 0.23780(19) 0.09299(19) 0.0428(6) Uani 1 1 d . . . . .
H22 H 0.3957 0.1903 0.0607 0.051 Uiso 1 1 calc R U . . .
C23 C 0.4588(3) 0.3080(2) 0.0354(2) 0.0602(8) Uani 1 1 d . . . . .
H23 H 0.4233 0.3073 -0.0359 0.072 Uiso 1 1 calc R U . . .
C24 C 0.5262(4) 0.3788(3) 0.0819(3) 0.0809(12) Uani 1 1 d . . . . .
H24 H 0.5386 0.4252 0.0420 0.097 Uiso 1 1 calc R U . . .
C25 C 0.5754(4) 0.3819(3) 0.1862(4) 0.0881(14) Uani 1 1 d . . . . .
H25 H 0.6170 0.4319 0.2177 0.106 Uiso 1 1 calc R U . . .
C26 C 0.5638(3) 0.3107(2) 0.2461(3) 0.0621(9) Uani 1 1 d . . . . .
H26 H 0.6007 0.3121 0.3171 0.075 Uiso 1 1 calc R U . . .
C31 C 0.5715(2) 0.16351(15) 0.40500(18) 0.0308(5) Uani 1 1 d . . . . .
C32 C 0.6946(3) 0.1541(2) 0.4201(2) 0.0534(8) Uani 1 1 d . . . . .
H32 H 0.7212 0.1386 0.3649 0.064 Uiso 1 1 calc R U . . .
C33 C 0.7787(3) 0.1673(3) 0.5162(3) 0.0611(9) Uani 1 1 d . . . . .
H33 H 0.8614 0.1610 0.5254 0.073 Uiso 1 1 calc R U . . .
C34 C 0.7405(3) 0.1897(2) 0.5980(2) 0.0465(7) Uani 1 1 d . . . . .
H34 H 0.7971 0.1982 0.6628 0.056 Uiso 1 1 calc R U . . .
C35 C 0.6199(3) 0.19958(19) 0.58422(19) 0.0452(6) Uani 1 1 d . . . . .
H35 H 0.5945 0.2154 0.6399 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5339(2) 0.18645(18) 0.48809(19) 0.0380(6) Uani 1 1 d . . . . .
H36 H 0.4514 0.1931 0.4797 0.046 Uiso 1 1 calc R U . . .
C41 C 0.5230(2) 0.04681(16) 0.23391(18) 0.0312(5) Uani 1 1 d . . . . .
C42 C 0.5213(3) -0.02987(18) 0.2885(3) 0.0512(7) Uani 1 1 d . . . . .
H42 H 0.4912 -0.0289 0.3440 0.061 Uiso 1 1 calc R U . . .
C43 C 0.5640(3) -0.10739(19) 0.2608(3) 0.0585(8) Uani 1 1 d . . . . .
H43 H 0.5638 -0.1582 0.2985 0.070 Uiso 1 1 calc R U . . .
C44 C 0.6070(3) -0.1099(2) 0.1778(3) 0.0521(8) Uani 1 1 d . . . . .
H44 H 0.6343 -0.1627 0.1586 0.062 Uiso 1 1 calc R U . . .
C45 C 0.6095(3) -0.0351(2) 0.1237(2) 0.0509(7) Uani 1 1 d . . . . .
H45 H 0.6395 -0.0369 0.0681 0.061 Uiso 1 1 calc R U . . .
C46 C 0.5676(2) 0.04369(18) 0.15106(19) 0.0398(6) Uani 1 1 d . . . . .
H46 H 0.5695 0.0944 0.1137 0.048 Uiso 1 1 calc R U . . .
Cl1 Cl 0.22107(5) 0.05255(4) 0.11679(5) 0.04054(18) Uani 1 1 d . . . . .
O1 O 0.28083(14) 0.25738(10) 0.34684(11) 0.0296(3) Uani 1 1 d . . . . .
P20 P 0.46632(6) 0.14706(4) 0.27525(5) 0.02509(16) Uani 1 1 d . . . . .
Ru1 Ru 0.2500 0.14994(2) 0.2500 0.02529(12) Uani 1 2 d S T P . .


_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
Br1 Br2 2.5426(4) 2_655 ?
Br1 Br2 2.5426(4) . ?
C2 O1 1.253(3) . ?
C2 C3 1.428(3) . ?
C2 C2 1.489(5) 2 ?
C3 C4 1.405(3) . ?
C3 C8 1.411(3) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.384(4) . ?
C7 H7 0.9300 . ?
C8 C8 1.481(5) 2 ?
C21 C26 1.385(4) . ?
C21 C22 1.401(4) . ?
C21 P20 1.820(2) . ?
C22 C23 1.374(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.365(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C31 C32 1.382(4) . ?
C31 C36 1.383(3) . ?
C31 P20 1.825(2) . ?
C32 C33 1.382(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.368(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C41 C46 1.385(3) . ?
C41 C42 1.389(4) . ?
C41 P20 1.820(2) . ?
C42 C43 1.377(4) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(5) . ?
C43 H43 0.9300 . ?
C44 C45 1.363(5) . ?
C44 H44 0.9300 . ?
C45 C46 1.389(4) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
Cl1 Ru1 2.2893(6) . ?
O1 Ru1 2.0631(16) . ?
P20 Ru1 2.4180(6) . ?
Ru1 O1 2.0630(16) 2 ?
Ru1 Cl1 2.2893(6) 2 ?
Ru1 P20 2.4180(6) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br2 Br1 Br2 179.51(2) 2_655 . ?
O1 C2 C3 125.5(2) . . ?
O1 C2 C2 114.17(12) . 2 ?
C3 C2 C2 120.37(13) . 2 ?
C4 C3 C8 121.1(2) . . ?
C4 C3 C2 120.3(2) . . ?
C8 C3 C2 118.7(2) . . ?
C5 C4 C3 119.5(2) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 117.2(2) . . ?
C7 C8 C8 121.85(16) . 2 ?
C3 C8 C8 120.96(13) . 2 ?
C26 C21 C22 118.3(2) . . ?
C26 C21 P20 122.2(2) . . ?
C22 C21 P20 119.13(19) . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.2(3) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C32 C31 C36 118.7(2) . . ?
C32 C31 P20 118.17(19) . . ?
C36 C31 P20 123.12(18) . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.7(2) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C46 C41 C42 118.8(2) . . ?
C46 C41 P20 123.10(19) . . ?
C42 C41 P20 118.08(19) . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C44 C43 C42 120.3(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C45 C44 C43 120.0(3) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C44 C45 C46 120.4(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 120.1(3) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C2 O1 Ru1 118.27(14) . . ?
C41 P20 C21 107.76(11) . . ?
C41 P20 C31 102.78(11) . . ?
C21 P20 C31 104.70(11) . . ?
C41 P20 Ru1 115.42(7) . . ?
C21 P20 Ru1 106.61(8) . . ?
C31 P20 Ru1 118.70(8) . . ?
O1 Ru1 O1 75.12(8) 2 . ?
O1 Ru1 Cl1 167.43(5) 2 2 ?
O1 Ru1 Cl1 92.91(4) . 2 ?
O1 Ru1 Cl1 92.91(4) 2 . ?
O1 Ru1 Cl1 167.42(5) . . ?
Cl1 Ru1 Cl1 99.28(4) 2 . ?
O1 Ru1 P20 93.91(4) 2 . ?
O1 Ru1 P20 87.74(4) . . ?
Cl1 Ru1 P20 89.37(2) 2 . ?
Cl1 Ru1 P20 89.28(2) . . ?
O1 Ru1 P20 87.74(4) 2 2 ?
O1 Ru1 P20 93.91(4) . 2 ?
Cl1 Ru1 P20 89.28(2) 2 2 ?
Cl1 Ru1 P20 89.37(2) . 2 ?
P20 Ru1 P20 177.92(3) . 2 ?

_refine_diff_density_max         0.626
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.079

