# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_13srv107
_database_code_depnum_ccdc_archive 'CCDC 1426045'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2013-04-02
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Mar 21 2013 11:16:32, GUI svn.r4446)
;


_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C60 H51 Cl O2 P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C61 H53 Cl3 O2 P4 Ru'
_chemical_formula_weight         1149.33
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8804(4)
_cell_length_b                   11.4875(4)
_cell_length_c                   24.2218(9)
_cell_angle_alpha                103.3270(10)
_cell_angle_beta                 91.8920(10)
_cell_angle_gamma                104.7960(10)
_cell_volume                     2834.62(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8190
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0441 before and 0.0282 after correction.
The Ratio of minimum to maximum transmission is 0.6723.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 4 sets of ω scans each set at different φ 
 angles and each scan (5 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            53960
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.02
_diffrn_reflns_theta_min         1.74
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           10.0
_diffrn_source_power             0.3
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           30.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11861
_reflns_number_total             15073
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         2.062
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         15073
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0650P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1298
_refine_ls_wR_factor_ref         0.1379
_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.

The structure contains a number of severely disordered
solvent molecules (DCM/heptane ?). Their contribution to the 
structural factors was taken into account by applying MASK 
procedure of OLEX2 program package.  
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O1(0.5) O1A(0.5) O2(0.5) O2A(0.5) C3(0.5) C4(0.5) H4(0.5) C5(0.5)
 H5(0.5) C6(0.5) C7(0.5) H7(0.5) C8(0.5) H8(0.5) C3A(0.5) C8A(0.5) H8A(0.5)
 C7A(0.5) H7A(0.5) C6A(0.5) C5A(0.5) H5A(0.5) C4A(0.5) H4A(0.5) C9(0.5)
 C9A(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C10A(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C1S(H1SA,H1SB)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C8A(H8A), C7A(H7A), C5A(H5A), C4A(H4A),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C61(H61), C62(H62), C63(H63),
  C64(H64), C65(H65), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96)
3.c Fitted hexagon refined as free rotating group:
 C3(C4,C5,C6,C7,C8), C3A(C8A,C7A,C6A,C5A,C4A)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.102996(18) 0.927096(18) 0.271865(8) 0.02039(6) Uani 1 1 d . . .
Cl1 Cl -0.07286(7) 0.97384(7) 0.32837(3) 0.03276(15) Uani 1 1 d . . .
P1 P -0.02767(6) 0.72267(6) 0.25007(3) 0.02178(13) Uani 1 1 d . . .
P2 P -0.05461(6) 0.90242(6) 0.19707(3) 0.02205(13) Uani 1 1 d . . .
P3 P 0.23384(6) 1.12910(6) 0.29021(3) 0.02095(13) Uani 1 1 d . . .
P4 P 0.26681(6) 0.95487(6) 0.34436(3) 0.02021(13) Uani 1 1 d . . .
O1 O 0.6297(5) 0.6660(5) -0.0134(2) 0.0495(12) Uiso 0.50 1 d P A 2
O1A O 0.6985(4) 0.5347(4) 0.0794(2) 0.0390(10) Uiso 0.50 1 d P A 1
O2 O 0.6829(5) 0.5636(5) 0.0476(2) 0.0461(11) Uiso 0.50 1 d P A 2
O2A O 0.6403(4) 0.6057(4) 0.0060(2) 0.0382(10) Uiso 0.50 1 d P A 1
C1 C 0.2365(3) 0.8748(2) 0.22355(10) 0.0244(5) Uani 1 1 d . . .
C2 C 0.3133(2) 0.8374(3) 0.19680(12) 0.0272(5) Uani 1 1 d . . .
C3 C 0.3963(5) 0.7854(5) 0.15764(18) 0.022(3) Uiso 0.50 1 d PG A 2
C4 C 0.4478(5) 0.6906(4) 0.16523(16) 0.0293(13) Uiso 0.50 1 d PG A 2
H4 H 0.4324 0.6588 0.1971 0.035 Uiso 0.50 1 calc PR A 2
C5 C 0.5224(4) 0.6432(3) 0.12516(19) 0.0255(10) Uiso 0.50 1 d PG A 2
H5 H 0.5569 0.5797 0.1302 0.031 Uiso 0.50 1 calc PR A 2
C6 C 0.5455(4) 0.6906(4) 0.07749(16) 0.0266(11) Uiso 0.50 1 d PG A 2
C7 C 0.4940(4) 0.7854(4) 0.06991(15) 0.0337(13) Uiso 0.50 1 d PG A 2
H7 H 0.5095 0.8172 0.0380 0.040 Uiso 0.50 1 calc PR A 2
C8 C 0.4194(5) 0.8328(4) 0.1100(2) 0.0308(13) Uiso 0.50 1 d PG A 2
H8 H 0.3849 0.8963 0.1049 0.037 Uiso 0.50 1 calc PR A 2
C3A C 0.3960(5) 0.7786(5) 0.16049(19) 0.030(3) Uiso 0.50 1 d PG A 1
C8A C 0.4257(5) 0.8054(4) 0.10862(19) 0.0296(13) Uiso 0.50 1 d PG A 1
H8A H 0.3925 0.8626 0.0959 0.036 Uiso 0.50 1 calc PR A 1
C7A C 0.5051(4) 0.7467(4) 0.07571(14) 0.0254(10) Uiso 0.50 1 d PG A 1
H7A H 0.5250 0.7646 0.0410 0.031 Uiso 0.50 1 calc PR A 1
C6A C 0.5548(3) 0.6611(3) 0.09469(16) 0.0223(10) Uiso 0.50 1 d PG A 1
C5A C 0.5251(3) 0.6344(3) 0.14656(17) 0.0225(10) Uiso 0.50 1 d PG A 1
H5A H 0.5584 0.5771 0.1593 0.027 Uiso 0.50 1 calc PR A 1
C4A C 0.4457(4) 0.6931(4) 0.17947(15) 0.0245(11) Uiso 0.50 1 d PG A 1
H4A H 0.4259 0.6752 0.2142 0.029 Uiso 0.50 1 calc PR A 1
C9 C 0.6234(7) 0.6415(7) 0.0319(3) 0.0390(14) Uiso 0.50 1 d P A 2
C9A C 0.6368(7) 0.5963(6) 0.0605(3) 0.0373(13) Uiso 0.50 1 d P A 1
C10 C 0.7613(7) 0.5153(7) 0.0048(3) 0.0458(15) Uiso 0.50 1 d P A 2
H10A H 0.7089 0.4731 -0.0303 0.069 Uiso 0.50 1 calc PR A 2
H10B H 0.7988 0.4583 0.0180 0.069 Uiso 0.50 1 calc PR A 2
H10C H 0.8278 0.5830 -0.0013 0.069 Uiso 0.50 1 calc PR A 2
C10A C 0.7265(7) 0.5435(7) -0.0247(3) 0.0445(15) Uiso 0.50 1 d P A 1
H10D H 0.7144 0.5409 -0.0645 0.067 Uiso 0.50 1 calc PR A 1
H10E H 0.7094 0.4604 -0.0200 0.067 Uiso 0.50 1 calc PR A 1
H10F H 0.8131 0.5881 -0.0102 0.067 Uiso 0.50 1 calc PR A 1
C11 C -0.1556(2) 0.7560(2) 0.20912(12) 0.0248(5) Uani 1 1 d . . .
H11A H -0.2257 0.7686 0.2314 0.030 Uiso 1 1 calc R . .
H11B H -0.1878 0.6929 0.1739 0.030 Uiso 1 1 calc R . .
C12 C 0.3672(2) 1.0955(2) 0.32665(11) 0.0237(5) Uani 1 1 d . . .
H12A H 0.4072 1.1607 0.3602 0.028 Uiso 1 1 calc R . .
H12B H 0.4311 1.0774 0.3015 0.028 Uiso 1 1 calc R . .
C21 C -0.1050(2) 0.6444(2) 0.30223(11) 0.0237(5) Uani 1 1 d . . .
C22 C -0.1998(3) 0.5315(3) 0.28480(13) 0.0305(6) Uani 1 1 d . . .
H22 H -0.2259 0.4973 0.2462 0.037 Uiso 1 1 calc R . .
C23 C -0.2551(3) 0.4704(3) 0.32466(14) 0.0359(6) Uani 1 1 d . . .
H23 H -0.3182 0.3956 0.3128 0.043 Uiso 1 1 calc R . .
C24 C -0.2162(3) 0.5211(3) 0.38237(14) 0.0373(7) Uani 1 1 d . . .
H24 H -0.2532 0.4803 0.4092 0.045 Uiso 1 1 calc R . .
C25 C -0.1223(3) 0.6323(3) 0.39975(13) 0.0358(6) Uani 1 1 d . . .
H25 H -0.0960 0.6659 0.4384 0.043 Uiso 1 1 calc R . .
C26 C -0.0669(3) 0.6943(3) 0.36015(12) 0.0297(6) Uani 1 1 d . . .
H26 H -0.0042 0.7693 0.3723 0.036 Uiso 1 1 calc R . .
C31 C 0.0202(2) 0.5980(2) 0.20250(11) 0.0233(5) Uani 1 1 d . . .
C32 C 0.1118(3) 0.5515(3) 0.22464(12) 0.0329(6) Uani 1 1 d . . .
H32 H 0.1445 0.5837 0.2626 0.039 Uiso 1 1 calc R . .
C33 C 0.1553(3) 0.4583(3) 0.19111(13) 0.0362(7) Uani 1 1 d . . .
H33 H 0.2167 0.4284 0.2066 0.043 Uiso 1 1 calc R . .
C34 C 0.1075(3) 0.4101(3) 0.13502(15) 0.0469(9) Uani 1 1 d . . .
H34 H 0.1358 0.3467 0.1125 0.056 Uiso 1 1 calc R . .
C35 C 0.0181(4) 0.4556(4) 0.11218(15) 0.0567(11) Uani 1 1 d . . .
H35 H -0.0129 0.4239 0.0739 0.068 Uiso 1 1 calc R . .
C36 C -0.0267(3) 0.5490(3) 0.14592(13) 0.0401(8) Uani 1 1 d . . .
H36 H -0.0883 0.5784 0.1303 0.048 Uiso 1 1 calc R . .
C41 C -0.1532(2) 1.0102(2) 0.20092(11) 0.0244(5) Uani 1 1 d . . .
C42 C -0.2833(3) 0.9778(3) 0.20850(12) 0.0281(5) Uani 1 1 d . . .
H42 H -0.3233 0.8983 0.2119 0.034 Uiso 1 1 calc R . .
C43 C -0.3532(3) 1.0650(3) 0.21090(13) 0.0336(6) Uani 1 1 d . . .
H43 H -0.4400 1.0431 0.2153 0.040 Uiso 1 1 calc R . .
C44 C -0.2939(3) 1.1834(3) 0.20675(15) 0.0383(7) Uani 1 1 d . . .
H44 H -0.3406 1.2416 0.2093 0.046 Uiso 1 1 calc R . .
C45 C -0.1653(3) 1.2165(3) 0.19882(16) 0.0415(8) Uani 1 1 d . . .
H45 H -0.1258 1.2965 0.1958 0.050 Uiso 1 1 calc R . .
C46 C -0.0953(3) 1.1293(3) 0.19536(15) 0.0355(7) Uani 1 1 d . . .
H46 H -0.0094 1.1509 0.1893 0.043 Uiso 1 1 calc R . .
C51 C -0.0320(3) 0.8682(2) 0.12100(11) 0.0263(5) Uani 1 1 d . . .
C52 C -0.1110(3) 0.8911(3) 0.08093(13) 0.0372(7) Uani 1 1 d . . .
H52 H -0.1795 0.9221 0.0925 0.045 Uiso 1 1 calc R . .
C53 C -0.0890(4) 0.8684(3) 0.02360(14) 0.0445(8) Uani 1 1 d . . .
H53 H -0.1421 0.8852 -0.0026 0.053 Uiso 1 1 calc R . .
C54 C 0.0106(3) 0.8215(3) 0.00573(14) 0.0410(7) Uani 1 1 d . . .
H54 H 0.0264 0.8084 -0.0324 0.049 Uiso 1 1 calc R . .
C55 C 0.0873(3) 0.7936(4) 0.04450(14) 0.0465(8) Uani 1 1 d . . .
H55 H 0.1535 0.7595 0.0323 0.056 Uiso 1 1 calc R . .
C56 C 0.0657(3) 0.8164(3) 0.10201(13) 0.0388(7) Uani 1 1 d . . .
H56 H 0.1173 0.7968 0.1278 0.047 Uiso 1 1 calc R . .
C60 C 0.1912(2) 1.2553(2) 0.33918(11) 0.0249(5) Uani 1 1 d . . .
C61 C 0.1074(3) 1.3115(3) 0.31755(14) 0.0379(7) Uani 1 1 d . . .
H61 H 0.0813 1.2882 0.2787 0.046 Uiso 1 1 calc R . .
C62 C 0.0623(3) 1.4016(3) 0.35308(16) 0.0434(8) Uani 1 1 d . . .
H62 H 0.0069 1.4385 0.3379 0.052 Uiso 1 1 calc R . .
C63 C 0.0996(3) 1.4362(3) 0.41057(15) 0.0422(8) Uani 1 1 d . . .
H63 H 0.0689 1.4961 0.4344 0.051 Uiso 1 1 calc R . .
C64 C 0.1818(4) 1.3826(3) 0.43263(14) 0.0440(8) Uani 1 1 d . . .
H64 H 0.2070 1.4064 0.4715 0.053 Uiso 1 1 calc R . .
C65 C 0.2283(3) 1.2920(3) 0.39713(13) 0.0354(6) Uani 1 1 d . . .
H65 H 0.2845 1.2563 0.4126 0.042 Uiso 1 1 calc R . .
C71 C 0.3061(2) 1.2042(2) 0.23584(11) 0.0246(5) Uani 1 1 d . . .
C72 C 0.2730(3) 1.1445(3) 0.17841(12) 0.0310(6) Uani 1 1 d . . .
H72 H 0.2130 1.0674 0.1678 0.037 Uiso 1 1 calc R . .
C73 C 0.3299(3) 1.2002(3) 0.13692(13) 0.0382(7) Uani 1 1 d . . .
H73 H 0.3068 1.1607 0.0985 0.046 Uiso 1 1 calc R . .
C74 C 0.4209(3) 1.3145(3) 0.15254(14) 0.0379(7) Uani 1 1 d . . .
H74 H 0.4590 1.3513 0.1247 0.046 Uiso 1 1 calc R . .
C75 C 0.4548(3) 1.3737(3) 0.20987(13) 0.0324(6) Uani 1 1 d . . .
H75 H 0.5160 1.4500 0.2205 0.039 Uiso 1 1 calc R . .
C76 C 0.3973(2) 1.3186(3) 0.25122(12) 0.0279(5) Uani 1 1 d . . .
H76 H 0.4200 1.3586 0.2896 0.033 Uiso 1 1 calc R . .
C81 C 0.2629(2) 1.0121(2) 0.42096(11) 0.0240(5) Uani 1 1 d . . .
C82 C 0.1515(3) 1.0309(3) 0.44296(12) 0.0283(5) Uani 1 1 d . . .
H82 H 0.0754 1.0049 0.4194 0.034 Uiso 1 1 calc R . .
C83 C 0.1535(3) 1.0890(3) 0.50061(13) 0.0351(6) Uani 1 1 d . . .
H83 H 0.0787 1.1019 0.5152 0.042 Uiso 1 1 calc R . .
C84 C 0.2665(3) 1.1273(3) 0.53605(13) 0.0362(6) Uani 1 1 d . . .
H84 H 0.2673 1.1655 0.5744 0.043 Uiso 1 1 calc R . .
C85 C 0.3791(3) 1.1087(3) 0.51431(13) 0.0351(6) Uani 1 1 d . . .
H85 H 0.4549 1.1345 0.5380 0.042 Uiso 1 1 calc R . .
C86 C 0.3771(3) 1.0510(3) 0.45671(12) 0.0295(6) Uani 1 1 d . . .
H86 H 0.4519 1.0385 0.4420 0.035 Uiso 1 1 calc R . .
C91 C 0.3636(2) 0.8452(2) 0.34251(10) 0.0226(5) Uani 1 1 d . . .
C92 C 0.3091(3) 0.7348(3) 0.35735(13) 0.0302(6) Uani 1 1 d . . .
H92 H 0.2265 0.7194 0.3682 0.036 Uiso 1 1 calc R . .
C93 C 0.3776(3) 0.6471(3) 0.35603(15) 0.0382(7) Uani 1 1 d . . .
H93 H 0.3399 0.5727 0.3654 0.046 Uiso 1 1 calc R . .
C94 C 0.5005(3) 0.6700(3) 0.34092(13) 0.0364(7) Uani 1 1 d . . .
H94 H 0.5458 0.6111 0.3401 0.044 Uiso 1 1 calc R . .
C95 C 0.5575(3) 0.7812(3) 0.32689(12) 0.0328(6) Uani 1 1 d . . .
H95 H 0.6411 0.7971 0.3171 0.039 Uiso 1 1 calc R . .
C96 C 0.4891(3) 0.8683(3) 0.32754(12) 0.0289(5) Uani 1 1 d . . .
H96 H 0.5269 0.9424 0.3180 0.035 Uiso 1 1 calc R . .
Cl2 Cl -0.28912(12) 1.18628(10) 0.37550(5) 0.0683(3) Uani 1 1 d . . .
Cl3 Cl -0.17714(17) 1.25487(14) 0.49288(5) 0.0900(4) Uani 1 1 d . . .
C1S C -0.1719(4) 1.1721(4) 0.42321(15) 0.0484(8) Uani 1 1 d . . .
H1SA H -0.1843 1.0850 0.4224 0.058 Uiso 1 1 calc R . .
H1SB H -0.0882 1.2025 0.4110 0.058 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4862(7) . ?
Ru1 P1 2.3427(7) . ?
Ru1 P2 2.3692(7) . ?
Ru1 P3 2.3247(7) . ?
Ru1 P4 2.3678(6) . ?
Ru1 C1 2.019(3) . ?
P1 C11 1.851(3) . ?
P1 C21 1.822(3) . ?
P1 C31 1.819(3) . ?
P2 C11 1.851(3) . ?
P2 C41 1.823(2) . ?
P2 C51 1.832(3) . ?
P3 C12 1.842(2) . ?
P3 C60 1.820(3) . ?
P3 C71 1.829(3) . ?
P4 C12 1.853(3) . ?
P4 C81 1.826(3) . ?
P4 C91 1.832(2) . ?
O1 C9 1.193(9) . ?
O1A C9A 1.237(8) . ?
O2 C9 1.343(9) . ?
O2 C10 1.465(9) . ?
O2A C9A 1.349(8) . ?
O2A C10A 1.445(9) . ?
C1 C2 1.181(4) . ?
C2 C3 1.464(4) . ?
C2 C3A 1.459(4) . ?
C3 C4 1.3900 . ?
C3 C8 1.3900 . ?
C4 H4 0.9300 . ?
C4 C5 1.3900 . ?
C5 H5 0.9300 . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 C9 1.508(8) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C8 H8 0.9300 . ?
C3A C8A 1.3900 . ?
C3A C4A 1.3900 . ?
C8A H8A 0.9300 . ?
C8A C7A 1.3900 . ?
C7A H7A 0.9300 . ?
C7A C6A 1.3900 . ?
C6A C5A 1.3900 . ?
C6A C9A 1.463(8) . ?
C5A H5A 0.9300 . ?
C5A C4A 1.3900 . ?
C4A H4A 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10A H10D 0.9600 . ?
C10A H10E 0.9600 . ?
C10A H10F 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C21 C22 1.400(4) . ?
C21 C26 1.392(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.390(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.391(4) . ?
C31 C36 1.381(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.373(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.395(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.398(4) . ?
C41 C46 1.392(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.396(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.377(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.386(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.395(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.389(4) . ?
C51 C56 1.388(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.393(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.368(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.380(5) . ?
C55 H55 0.9300 . ?
C55 C56 1.396(4) . ?
C56 H56 0.9300 . ?
C60 C61 1.395(4) . ?
C60 C65 1.383(4) . ?
C61 H61 0.9300 . ?
C61 C62 1.389(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.373(5) . ?
C63 H63 0.9300 . ?
C63 C64 1.366(5) . ?
C64 H64 0.9300 . ?
C64 C65 1.402(4) . ?
C65 H65 0.9300 . ?
C71 C72 1.392(4) . ?
C71 C76 1.391(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.392(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.390(5) . ?
C74 H74 0.9300 . ?
C74 C75 1.389(5) . ?
C75 H75 0.9300 . ?
C75 C76 1.388(4) . ?
C76 H76 0.9300 . ?
C81 C82 1.386(4) . ?
C81 C86 1.400(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.399(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.386(4) . ?
C84 H84 0.9300 . ?
C84 C85 1.396(4) . ?
C85 H85 0.9300 . ?
C85 C86 1.397(4) . ?
C86 H86 0.9300 . ?
C91 C92 1.389(4) . ?
C91 C96 1.399(4) . ?
C92 H92 0.9300 . ?
C92 C93 1.393(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.375(5) . ?
C94 H94 0.9300 . ?
C94 C95 1.394(5) . ?
C95 H95 0.9300 . ?
C95 C96 1.388(4) . ?
C96 H96 0.9300 . ?
Cl2 C1S 1.757(4) . ?
Cl3 C1S 1.746(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 83.88(2) . . ?
P1 Ru1 P2 71.09(2) . . ?
P1 Ru1 P4 110.28(2) . . ?
P2 Ru1 Cl1 80.00(2) . . ?
P3 Ru1 Cl1 97.50(2) . . ?
P3 Ru1 P1 178.03(2) . . ?
P3 Ru1 P2 107.72(2) . . ?
P3 Ru1 P4 70.86(2) . . ?
P4 Ru1 Cl1 101.88(2) . . ?
P4 Ru1 P2 177.72(2) . . ?
C1 Ru1 Cl1 175.30(7) . . ?
C1 Ru1 P1 91.45(7) . . ?
C1 Ru1 P2 97.99(7) . . ?
C1 Ru1 P3 87.16(7) . . ?
C1 Ru1 P4 80.23(7) . . ?
C11 P1 Ru1 94.60(8) . . ?
C21 P1 Ru1 124.68(9) . . ?
C21 P1 C11 106.35(12) . . ?
C31 P1 Ru1 120.78(9) . . ?
C31 P1 C11 106.43(12) . . ?
C31 P1 C21 101.66(12) . . ?
C11 P2 Ru1 93.71(8) . . ?
C41 P2 Ru1 121.37(9) . . ?
C41 P2 C11 107.64(12) . . ?
C41 P2 C51 101.05(12) . . ?
C51 P2 Ru1 125.17(9) . . ?
C51 P2 C11 105.53(12) . . ?
C12 P3 Ru1 94.65(8) . . ?
C60 P3 Ru1 120.50(9) . . ?
C60 P3 C12 107.41(12) . . ?
C60 P3 C71 102.34(12) . . ?
C71 P3 Ru1 124.76(9) . . ?
C71 P3 C12 104.60(12) . . ?
C12 P4 Ru1 92.94(8) . . ?
C81 P4 Ru1 126.74(9) . . ?
C81 P4 C12 100.90(12) . . ?
C81 P4 C91 101.50(11) . . ?
C91 P4 Ru1 122.65(8) . . ?
C91 P4 C12 107.82(12) . . ?
C9 O2 C10 113.6(6) . . ?
C9A O2A C10A 113.2(5) . . ?
C2 C1 Ru1 175.5(2) . . ?
C1 C2 C3 172.9(3) . . ?
C1 C2 C3A 173.4(4) . . ?
C3A C2 C3 4.5(3) . . ?
C4 C3 C2 123.3(3) . . ?
C4 C3 C8 120.0 . . ?
C8 C3 C2 116.6(3) . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C9 122.6(4) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 117.4(4) . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8A C3A C2 122.4(3) . . ?
C8A C3A C4A 120.0 . . ?
C4A C3A C2 117.6(3) . . ?
C3A C8A H8A 120.0 . . ?
C3A C8A C7A 120.0 . . ?
C7A C8A H8A 120.0 . . ?
C8A C7A H7A 120.0 . . ?
C6A C7A C8A 120.0 . . ?
C6A C7A H7A 120.0 . . ?
C7A C6A C9A 121.2(4) . . ?
C5A C6A C7A 120.0 . . ?
C5A C6A C9A 118.8(4) . . ?
C6A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
O1 C9 O2 123.5(7) . . ?
O1 C9 C6 124.6(6) . . ?
O2 C9 C6 111.8(6) . . ?
O1A C9A O2A 121.1(6) . . ?
O1A C9A C6A 123.0(6) . . ?
O2A C9A C6A 115.9(6) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 P2 95.46(12) . . ?
P1 C11 H11A 112.7 . . ?
P1 C11 H11B 112.7 . . ?
P2 C11 H11A 112.7 . . ?
P2 C11 H11B 112.7 . . ?
H11A C11 H11B 110.1 . . ?
P3 C12 P4 94.79(12) . . ?
P3 C12 H12A 112.8 . . ?
P3 C12 H12B 112.8 . . ?
P4 C12 H12A 112.8 . . ?
P4 C12 H12B 112.8 . . ?
H12A C12 H12B 110.2 . . ?
C22 C21 P1 120.8(2) . . ?
C26 C21 P1 120.1(2) . . ?
C26 C21 C22 119.0(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.2(3) . . ?
C25 C26 H26 119.9 . . ?
C32 C31 P1 117.4(2) . . ?
C36 C31 P1 124.1(2) . . ?
C36 C31 C32 118.4(2) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 C31 121.2(3) . . ?
C33 C32 H32 119.4 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 120.2(3) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C42 C41 P2 123.0(2) . . ?
C46 C41 P2 117.8(2) . . ?
C46 C41 C42 119.2(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.9(3) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.2(3) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.5(3) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 120.5(3) . . ?
C41 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C52 C51 P2 122.1(2) . . ?
C56 C51 P2 119.7(2) . . ?
C56 C51 C52 118.2(3) . . ?
C51 C52 H52 119.5 . . ?
C51 C52 C53 120.9(3) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(3) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.7(3) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(3) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 120.6(3) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C61 C60 P3 117.6(2) . . ?
C65 C60 P3 124.0(2) . . ?
C65 C60 C61 118.1(3) . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.1(3) . . ?
C62 C61 H61 119.5 . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.0(3) . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.9(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.7 . . ?
C63 C64 C65 120.6(3) . . ?
C65 C64 H64 119.7 . . ?
C60 C65 C64 120.3(3) . . ?
C60 C65 H65 119.8 . . ?
C64 C65 H65 119.8 . . ?
C72 C71 P3 119.8(2) . . ?
C76 C71 P3 120.7(2) . . ?
C76 C71 C72 119.5(3) . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 119.9(3) . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 119.8 . . ?
C74 C73 C72 120.3(3) . . ?
C74 C73 H73 119.8 . . ?
C73 C74 H74 120.1 . . ?
C75 C74 C73 119.7(3) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(3) . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 119.7 . . ?
C75 C76 C71 120.6(3) . . ?
C75 C76 H76 119.7 . . ?
C82 C81 P4 120.7(2) . . ?
C82 C81 C86 119.8(2) . . ?
C86 C81 P4 119.2(2) . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.1(3) . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.2(3) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 119.9 . . ?
C83 C84 C85 120.2(3) . . ?
C85 C84 H84 119.9 . . ?
C84 C85 H85 120.2 . . ?
C84 C85 C86 119.6(3) . . ?
C86 C85 H85 120.2 . . ?
C81 C86 H86 119.9 . . ?
C85 C86 C81 120.2(3) . . ?
C85 C86 H86 119.9 . . ?
C92 C91 P4 117.76(19) . . ?
C92 C91 C96 119.1(2) . . ?
C96 C91 P4 123.1(2) . . ?
C91 C92 H92 119.8 . . ?
C91 C92 C93 120.3(3) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(3) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 119.9 . . ?
C93 C94 C95 120.2(3) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.1 . . ?
C96 C95 C94 119.8(3) . . ?
C96 C95 H95 120.1 . . ?
C91 C96 H96 119.8 . . ?
C95 C96 C91 120.3(3) . . ?
C95 C96 H96 119.8 . . ?
Cl2 C1S H1SA 109.2 . . ?
Cl2 C1S H1SB 109.2 . . ?
Cl3 C1S Cl2 112.0(2) . . ?
Cl3 C1S H1SA 109.2 . . ?
Cl3 C1S H1SB 109.2 . . ?
H1SA C1S H1SB 107.9 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 1.000 177.0 59.8 ?
2 0.500 0.500 0.500 118.6 40.8 ?


####################################################################### 
# 
# 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_sged118
_database_code_depnum_ccdc_archive 'CCDC 1426046'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_date             2015-08-17T09:14:28-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C64 H59 Cl3 P4 Ru Si'
_chemical_formula_moiety         'C63 H57 Cl P4 Ru Si, C H2 Cl2'
_chemical_formula_weight         1187.5

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.24630(10)
_cell_length_b                   31.3382(3)
_cell_length_c                   18.1430(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.3440(10)
_cell_angle_gamma                90
_cell_volume                     5808.99(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14130
_cell_measurement_theta_min      2.805
_cell_measurement_theta_max      67.093

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

_exptl_crystal_description       needle
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.035
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_F_000             2448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0357
0 0 1 0.0109
0 2 -1 0.0247
0 -2 1 0.0123
-1 0 0 0.1265
1 0 0 0.2609
0 -1 0 0.0155
0 1 0 0.0371


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

_exptl_absorpt_coefficient_mu    4.992
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
        (compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
       
;
_exptl_absorpt_correction_T_min  0.468
_exptl_absorpt_correction_T_max  0.88

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

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      -0.0086122
_diffrn_orient_matrix_ub_12      0.0409696
_diffrn_orient_matrix_ub_13      -0.0470887
_diffrn_orient_matrix_ub_21      -0.0265835
_diffrn_orient_matrix_ub_22      -0.027049
_diffrn_orient_matrix_ub_23      -0.0704195
_diffrn_orient_matrix_ub_31      -0.1481721
_diffrn_orient_matrix_ub_32      0.0024848
_diffrn_orient_matrix_ub_33      0.008773
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_number            33175
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         67.308
_diffrn_reflns_theta_full        67.308
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_number_total             10331
_reflns_number_gt                8696
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0535P)²+5.3259P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10331
_refine_ls_number_parameters     661
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.079

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 3.296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.17918(2) 0.31373(2) 0.37955(2) 0.02051(8) Uani 1 d . .
Cl1 Cl 0.19262(7) 0.26383(2) 0.27552(4) 0.02718(16) Uani 1 d . .
C1 C 0.1804(3) 0.34999(10) 0.47100(17) 0.0243(6) Uani 1 d . .
C2 C 0.1827(3) 0.36802(10) 0.52864(18) 0.0286(7) Uani 1 d . .
C3 C 0.1893(3) 0.38856(10) 0.59930(17) 0.0276(7) Uani 1 d . .
C4 C 0.0848(3) 0.38715(11) 0.64507(19) 0.0345(7) Uani 1 d . .
H4 H 0.0075 0.3719 0.6293 0.041 Uiso 1 calc . .
C5 C 0.0932(4) 0.40773(12) 0.7131(2) 0.0380(8) Uani 1 d . .
H5 H 0.0222 0.406 0.7438 0.046 Uiso 1 calc . .
C6 C 0.2043(4) 0.43073(11) 0.73674(19) 0.0362(8) Uani 1 d . .
C7 C 0.3091(4) 0.43168(11) 0.6919(2) 0.0368(8) Uani 1 d . .
H7 H 0.3866 0.4467 0.7081 0.044 Uiso 1 calc . .
C8 C 0.3022(3) 0.41136(11) 0.62506(19) 0.0335(7) Uani 1 d . .
H8 H 0.3747 0.4126 0.5955 0.04 Uiso 1 calc . .
C9 C 0.2147(4) 0.45529(13) 0.8042(2) 0.0427(9) Uani 1 d . .
C10 C 0.2292(4) 0.47883(14) 0.8568(2) 0.0479(10) Uani 1 d . .
Si1 Si 0.26525(11) 0.52314(4) 0.92186(6) 0.0442(2) Uani 1 d . .
C101 C 0.1121(5) 0.55383(16) 0.9344(3) 0.0643(13) Uani 1 d . .
H10A H 0.0768 0.565 0.8866 0.096 Uiso 1 calc . .
H10B H 0.1318 0.5776 0.9687 0.096 Uiso 1 calc . .
H10C H 0.0474 0.535 0.9547 0.096 Uiso 1 calc . .
C102 C 0.3899(5) 0.55691(15) 0.8783(3) 0.0554(11) Uani 1 d . .
H10D H 0.4653 0.5392 0.8679 0.083 Uiso 1 calc . .
H10E H 0.4186 0.58 0.9121 0.083 Uiso 1 calc . .
H10F H 0.3508 0.5691 0.832 0.083 Uiso 1 calc . .
C103 C 0.3270(5) 0.50178(18) 1.0123(3) 0.0695(14) Uani 1 d . .
H10G H 0.2573 0.4857 1.034 0.104 Uiso 1 calc . .
H10H H 0.3551 0.5254 1.0452 0.104 Uiso 1 calc . .
H10I H 0.4015 0.4829 1.006 0.104 Uiso 1 calc . .
P1 P 0.02050(7) 0.27331(2) 0.43428(4) 0.02236(16) Uani 1 d . .
C111 C -0.0205(3) 0.21891(10) 0.40440(17) 0.0250(6) Uani 1 d . .
C112 C 0.0061(3) 0.18457(10) 0.45105(19) 0.0288(7) Uani 1 d . .
H112 H 0.0386 0.1895 0.5008 0.035 Uiso 1 calc . .
C113 C -0.0140(3) 0.14293(12) 0.4263(2) 0.0361(8) Uani 1 d . .
H113 H 0.0056 0.1197 0.4589 0.043 Uiso 1 calc . .
C114 C -0.0626(3) 0.13534(12) 0.3541(2) 0.0390(8) Uani 1 d . .
H114 H -0.0773 0.1069 0.3371 0.047 Uiso 1 calc . .
C115 C -0.0895(4) 0.16929(13) 0.3071(2) 0.0388(8) Uani 1 d . .
H115 H -0.1232 0.1641 0.2577 0.047 Uiso 1 calc . .
C116 C -0.0680(3) 0.21100(12) 0.33084(18) 0.0335(7) Uani 1 d . .
H116 H -0.0852 0.2341 0.2976 0.04 Uiso 1 calc . .
C121 C 0.0145(3) 0.27198(10) 0.53420(17) 0.0252(6) Uani 1 d . .
C122 C 0.1330(3) 0.27062(10) 0.57713(18) 0.0300(7) Uani 1 d . .
H122 H 0.2129 0.269 0.5539 0.036 Uiso 1 calc . .
C123 C 0.1352(4) 0.27161(12) 0.65354(19) 0.0373(8) Uani 1 d . .
H123 H 0.2163 0.2703 0.6825 0.045 Uiso 1 calc . .
C124 C 0.0203(4) 0.27442(11) 0.68749(19) 0.0386(8) Uani 1 d . .
H124 H 0.0222 0.2755 0.7399 0.046 Uiso 1 calc . .
C125 C -0.0981(4) 0.27575(12) 0.64577(19) 0.0372(8) Uani 1 d . .
H125 H -0.1774 0.2776 0.6695 0.045 Uiso 1 calc . .
C126 C -0.1015(3) 0.27440(10) 0.56891(18) 0.0306(7) Uani 1 d . .
H126 H -0.1831 0.2751 0.5403 0.037 Uiso 1 calc . .
C0 C -0.1206(3) 0.30647(11) 0.39775(18) 0.0282(7) Uani 1 d . .
H0A H -0.1872 0.2898 0.3677 0.034 Uiso 1 calc . .
H0B H -0.1622 0.3221 0.4372 0.034 Uiso 1 calc . .
P2 P -0.02346(7) 0.34175(2) 0.34091(4) 0.02254(16) Uani 1 d . .
C211 C -0.0975(3) 0.33698(10) 0.24632(17) 0.0261(6) Uani 1 d . .
C212 C -0.0182(3) 0.33234(10) 0.18780(18) 0.0278(7) Uani 1 d . .
H212 H 0.074 0.3301 0.1973 0.033 Uiso 1 calc . .
C213 C -0.0736(3) 0.33094(11) 0.11549(18) 0.0308(7) Uani 1 d . .
H213 H -0.0189 0.3285 0.0757 0.037 Uiso 1 calc . .
C214 C -0.2071(3) 0.33311(12) 0.1015(2) 0.0360(8) Uani 1 d . .
H214 H -0.2446 0.332 0.052 0.043 Uiso 1 calc . .
C215 C -0.2871(3) 0.33686(13) 0.1592(2) 0.0403(8) Uani 1 d . .
H215 H -0.3795 0.3378 0.1494 0.048 Uiso 1 calc . .
C216 C -0.2323(3) 0.33919(12) 0.2315(2) 0.0340(8) Uani 1 d . .
H216 H -0.2873 0.3423 0.271 0.041 Uiso 1 calc . .
C221 C -0.0634(3) 0.39647(10) 0.36486(18) 0.0287(7) Uani 1 d . .
C222 C -0.0854(3) 0.40805(13) 0.4374(2) 0.0391(8) Uani 1 d . .
H222 H -0.0901 0.3867 0.4743 0.047 Uiso 1 calc . .
C223 C -0.1004(4) 0.45065(15) 0.4553(3) 0.0520(11) Uani 1 d . .
H223 H -0.1161 0.4584 0.5045 0.062 Uiso 1 calc . .
C224 C -0.0927(4) 0.48206(13) 0.4024(3) 0.0549(12) Uani 1 d . .
H224 H -0.1026 0.5112 0.4153 0.066 Uiso 1 calc . .
C225 C -0.0709(4) 0.47094(13) 0.3310(3) 0.0489(10) Uani 1 d . .
H225 H -0.0654 0.4925 0.2947 0.059 Uiso 1 calc . .
C226 C -0.0567(3) 0.42849(11) 0.3117(2) 0.0359(8) Uani 1 d . .
H226 H -0.0423 0.4212 0.2621 0.043 Uiso 1 calc . .
P3 P 0.32869(7) 0.35549(2) 0.32111(4) 0.02282(16) Uani 1 d . .
C311 C 0.3114(3) 0.36589(10) 0.22190(17) 0.0253(6) Uani 1 d . .
C312 C 0.2525(3) 0.40395(11) 0.19804(19) 0.0331(7) Uani 1 d . .
H312 H 0.233 0.425 0.2332 0.04 Uiso 1 calc . .
C313 C 0.2223(4) 0.41129(12) 0.1236(2) 0.0379(8) Uani 1 d . .
H313 H 0.1811 0.4372 0.108 0.045 Uiso 1 calc . .
C314 C 0.2518(4) 0.38102(13) 0.0718(2) 0.0401(8) Uani 1 d . .
H314 H 0.2329 0.3864 0.0205 0.048 Uiso 1 calc . .
C315 C 0.3087(3) 0.34297(12) 0.09509(19) 0.0358(8) Uani 1 d . .
H315 H 0.3276 0.3219 0.0598 0.043 Uiso 1 calc . .
C316 C 0.3384(3) 0.33533(11) 0.16940(18) 0.0311(7) Uani 1 d . .
H316 H 0.3775 0.309 0.1849 0.037 Uiso 1 calc . .
C321 C 0.3862(3) 0.40740(10) 0.35530(17) 0.0275(7) Uani 1 d . .
C322 C 0.5069(3) 0.42326(12) 0.3356(2) 0.0365(8) Uani 1 d . .
H322 H 0.5596 0.4065 0.3059 0.044 Uiso 1 calc . .
C323 C 0.5492(4) 0.46322(13) 0.3593(2) 0.0445(9) Uani 1 d . .
H323 H 0.6312 0.4738 0.3463 0.053 Uiso 1 calc . .
C324 C 0.4714(4) 0.48776(13) 0.4023(2) 0.0477(10) Uani 1 d . .
H324 H 0.5006 0.5151 0.4189 0.057 Uiso 1 calc . .
C325 C 0.3524(4) 0.47262(12) 0.4208(2) 0.0447(9) Uani 1 d . .
H325 H 0.2994 0.4897 0.4498 0.054 Uiso 1 calc . .
C326 C 0.3088(3) 0.43239(11) 0.39746(18) 0.0325(7) Uani 1 d . .
H326 H 0.2264 0.4221 0.4104 0.039 Uiso 1 calc . .
C30 C 0.4666(3) 0.31777(10) 0.33960(17) 0.0262(6) Uani 1 d . .
H30A H 0.5493 0.3323 0.3564 0.031 Uiso 1 calc . .
H30B H 0.4802 0.2991 0.2968 0.031 Uiso 1 calc . .
P4 P 0.39200(7) 0.28899(3) 0.41552(4) 0.02328(16) Uani 1 d . .
C411 C 0.4444(3) 0.23355(10) 0.41002(17) 0.0264(6) Uani 1 d . .
C412 C 0.5772(3) 0.22263(11) 0.41439(17) 0.0299(7) Uani 1 d . .
H412 H 0.6416 0.2443 0.4215 0.036 Uiso 1 calc . .
C413 C 0.6153(3) 0.18074(12) 0.40852(19) 0.0349(8) Uani 1 d . .
H413 H 0.7057 0.1737 0.4108 0.042 Uiso 1 calc . .
C414 C 0.5221(4) 0.14890(12) 0.39935(19) 0.0371(8) Uani 1 d . .
H414 H 0.5488 0.12 0.3952 0.045 Uiso 1 calc . .
C415 C 0.3901(4) 0.15884(12) 0.3961(2) 0.0371(8) Uani 1 d . .
H415 H 0.3263 0.1368 0.3909 0.044 Uiso 1 calc . .
C416 C 0.3514(3) 0.20126(11) 0.40059(19) 0.0320(7) Uani 1 d . .
H416 H 0.2609 0.2082 0.3972 0.038 Uiso 1 calc . .
C421 C 0.4831(3) 0.30781(11) 0.49981(17) 0.0276(7) Uani 1 d . .
C422 C 0.5450(3) 0.34740(12) 0.5042(2) 0.0354(8) Uani 1 d . .
H422 H 0.5448 0.3651 0.4617 0.042 Uiso 1 calc . .
C423 C 0.6072(4) 0.36090(14) 0.5711(2) 0.0448(9) Uani 1 d . .
H423 H 0.6507 0.3877 0.5739 0.054 Uiso 1 calc . .
C424 C 0.6061(4) 0.33579(14) 0.6334(2) 0.0460(10) Uani 1 d . .
H424 H 0.6474 0.3454 0.679 0.055 Uiso 1 calc . .
C425 C 0.5449(3) 0.29647(14) 0.6292(2) 0.0412(9) Uani 1 d . .
H425 H 0.5443 0.279 0.672 0.049 Uiso 1 calc . .
C426 C 0.4845(3) 0.28245(12) 0.56301(18) 0.0332(7) Uani 1 d . .
H426 H 0.4435 0.2552 0.5605 0.04 Uiso 1 calc . .
Cl11 Cl 0.88092(12) 0.48053(4) 0.81877(8) 0.0708(3) Uani 1 d . .
Cl12 Cl 0.6694(2) 0.43071(6) 0.7544(2) 0.1838(16) Uani 1 d . .
C01 C 0.7250(6) 0.48071(19) 0.7730(4) 0.0808(16) Uani 1 d . .
H01A H 0.6637 0.4955 0.804 0.097 Uiso 1 calc . .
H01B H 0.7273 0.4968 0.7261 0.097 Uiso 1 calc . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.010(3) . ?
Ru1 P2 2.3138(8) . ?
Ru1 P3 2.3302(7) . ?
Ru1 P1 2.3404(7) . ?
Ru1 P4 2.3593(8) . ?
Ru1 Cl1 2.4629(7) . ?
C1 C2 1.187(5) . ?
C2 C3 1.432(5) . ?
C3 C4 1.404(5) . ?
C3 C8 1.409(5) . ?
C4 C5 1.390(5) . ?
C4 H4 0.95 . ?
C5 C6 1.388(6) . ?
C5 H5 0.95 . ?
C6 C7 1.396(5) . ?
C6 C9 1.442(5) . ?
C7 C8 1.366(5) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.207(6) . ?
C10 Si1 1.842(4) . ?
Si1 C103 1.840(5) . ?
Si1 C101 1.869(5) . ?
Si1 C102 1.879(4) . ?
C101 H10A 0.98 . ?
C101 H10B 0.98 . ?
C101 H10C 0.98 . ?
C102 H10D 0.98 . ?
C102 H10E 0.98 . ?
C102 H10F 0.98 . ?
C103 H10G 0.98 . ?
C103 H10H 0.98 . ?
C103 H10I 0.98 . ?
P1 C121 1.819(3) . ?
P1 C111 1.828(3) . ?
P1 C0 1.861(3) . ?
C111 C112 1.383(5) . ?
C111 C116 1.408(5) . ?
C112 C113 1.390(5) . ?
C112 H112 0.95 . ?
C113 C114 1.388(5) . ?
C113 H113 0.95 . ?
C114 C115 1.377(6) . ?
C114 H114 0.95 . ?
C115 C116 1.389(5) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.389(4) . ?
C121 C122 1.393(5) . ?
C122 C123 1.385(5) . ?
C122 H122 0.95 . ?
C123 C124 1.373(5) . ?
C123 H123 0.95 . ?
C124 C125 1.381(6) . ?
C124 H124 0.95 . ?
C125 C126 1.393(5) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C0 P2 1.853(3) . ?
C0 H0A 0.99 . ?
C0 H0B 0.99 . ?
P2 C221 1.823(3) . ?
P2 C211 1.829(3) . ?
C211 C216 1.389(5) . ?
C211 C212 1.392(4) . ?
C212 C213 1.390(5) . ?
C212 H212 0.95 . ?
C213 C214 1.374(5) . ?
C213 H213 0.95 . ?
C214 C215 1.383(5) . ?
C214 H214 0.95 . ?
C215 C216 1.389(5) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.397(5) . ?
C221 C222 1.400(5) . ?
C222 C223 1.385(6) . ?
C222 H222 0.95 . ?
C223 C224 1.380(7) . ?
C223 H223 0.95 . ?
C224 C225 1.376(7) . ?
C224 H224 0.95 . ?
C225 C226 1.386(5) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
P3 C321 1.823(3) . ?
P3 C311 1.825(3) . ?
P3 C30 1.853(3) . ?
C311 C312 1.391(5) . ?
C311 C316 1.393(5) . ?
C312 C313 1.381(5) . ?
C312 H312 0.95 . ?
C313 C314 1.386(5) . ?
C313 H313 0.95 . ?
C314 C315 1.380(5) . ?
C314 H314 0.95 . ?
C315 C316 1.380(5) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.385(5) . ?
C321 C322 1.403(5) . ?
C322 C323 1.383(5) . ?
C322 H322 0.95 . ?
C323 C324 1.388(6) . ?
C323 H323 0.95 . ?
C324 C325 1.374(6) . ?
C324 H324 0.95 . ?
C325 C326 1.393(5) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C30 P4 1.858(3) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
P4 C411 1.824(3) . ?
P4 C421 1.828(3) . ?
C411 C416 1.392(5) . ?
C411 C412 1.399(4) . ?
C412 C413 1.376(5) . ?
C412 H412 0.95 . ?
C413 C414 1.382(5) . ?
C413 H413 0.95 . ?
C414 C415 1.385(5) . ?
C414 H414 0.95 . ?
C415 C416 1.391(5) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C422 1.392(5) . ?
C421 C426 1.394(5) . ?
C422 C423 1.394(5) . ?
C422 H422 0.95 . ?
C423 C424 1.377(6) . ?
C423 H423 0.95 . ?
C424 C425 1.382(6) . ?
C424 H424 0.95 . ?
C425 C426 1.380(5) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?
Cl11 C01 1.744(6) . ?
Cl12 C01 1.692(6) . ?
C01 H01A 0.99 . ?
C01 H01B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 P2 89.12(9) . . ?
C1 Ru1 P3 95.45(8) . . ?
P2 Ru1 P3 104.75(3) . . ?
C1 Ru1 P1 85.22(8) . . ?
P2 Ru1 P1 72.40(3) . . ?
P3 Ru1 P1 177.09(3) . . ?
C1 Ru1 P4 90.56(9) . . ?
P2 Ru1 P4 176.31(3) . . ?
P3 Ru1 P4 71.62(3) . . ?
P1 Ru1 P4 111.23(3) . . ?
C1 Ru1 Cl1 173.83(9) . . ?
P2 Ru1 Cl1 96.30(3) . . ?
P3 Ru1 Cl1 86.04(3) . . ?
P1 Ru1 Cl1 93.59(3) . . ?
P4 Ru1 Cl1 84.22(3) . . ?
C2 C1 Ru1 173.9(3) . . ?
C1 C2 C3 177.7(4) . . ?
C4 C3 C8 117.6(3) . . ?
C4 C3 C2 122.0(3) . . ?
C8 C3 C2 120.5(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 118.7(3) . . ?
C5 C6 C9 123.0(3) . . ?
C7 C6 C9 118.2(4) . . ?
C8 C7 C6 121.1(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C10 C9 C6 173.7(5) . . ?
C9 C10 Si1 167.0(4) . . ?
C103 Si1 C10 109.6(2) . . ?
C103 Si1 C101 108.3(3) . . ?
C10 Si1 C101 109.7(2) . . ?
C103 Si1 C102 112.4(2) . . ?
C10 Si1 C102 105.4(2) . . ?
C101 Si1 C102 111.4(2) . . ?
Si1 C101 H10A 109.5 . . ?
Si1 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
Si1 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
Si1 C102 H10D 109.5 . . ?
Si1 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
Si1 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
Si1 C103 H10G 109.5 . . ?
Si1 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
Si1 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C121 P1 C111 104.46(14) . . ?
C121 P1 C0 106.47(14) . . ?
C111 P1 C0 105.09(15) . . ?
C121 P1 Ru1 120.82(10) . . ?
C111 P1 Ru1 122.01(9) . . ?
C0 P1 Ru1 95.33(10) . . ?
C112 C111 C116 118.7(3) . . ?
C112 C111 P1 120.9(2) . . ?
C116 C111 P1 120.0(3) . . ?
C111 C112 C113 121.0(3) . . ?
C111 C112 H112 119.5 . . ?
C113 C112 H112 119.5 . . ?
C114 C113 C112 120.0(3) . . ?
C114 C113 H113 120 . . ?
C112 C113 H113 120 . . ?
C115 C114 C113 119.5(3) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C115 C116 121.1(3) . . ?
C114 C115 H115 119.5 . . ?
C116 C115 H115 119.5 . . ?
C115 C116 C111 119.7(3) . . ?
C115 C116 H116 120.2 . . ?
C111 C116 H116 120.2 . . ?
C126 C121 C122 119.2(3) . . ?
C126 C121 P1 123.1(3) . . ?
C122 C121 P1 117.6(2) . . ?
C123 C122 C121 120.4(3) . . ?
C123 C122 H122 119.8 . . ?
C121 C122 H122 119.8 . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H123 120 . . ?
C122 C123 H123 120 . . ?
C123 C124 C125 120.3(3) . . ?
C123 C124 H124 119.9 . . ?
C125 C124 H124 119.9 . . ?
C124 C125 C126 120.1(3) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C121 C126 C125 119.9(3) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
P2 C0 P1 95.48(14) . . ?
P2 C0 H0A 112.6 . . ?
P1 C0 H0A 112.6 . . ?
P2 C0 H0B 112.6 . . ?
P1 C0 H0B 112.6 . . ?
H0A C0 H0B 110.1 . . ?
C221 P2 C211 102.48(15) . . ?
C221 P2 C0 106.80(15) . . ?
C211 P2 C0 105.74(15) . . ?
C221 P2 Ru1 119.81(11) . . ?
C211 P2 Ru1 123.50(10) . . ?
C0 P2 Ru1 96.46(10) . . ?
C216 C211 C212 119.1(3) . . ?
C216 C211 P2 120.9(2) . . ?
C212 C211 P2 120.0(2) . . ?
C213 C212 C211 120.2(3) . . ?
C213 C212 H212 119.9 . . ?
C211 C212 H212 119.9 . . ?
C214 C213 C212 120.1(3) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C213 C214 C215 120.2(3) . . ?
C213 C214 H214 119.9 . . ?
C215 C214 H214 119.9 . . ?
C214 C215 C216 120.0(3) . . ?
C214 C215 H215 120 . . ?
C216 C215 H215 120 . . ?
C211 C216 C215 120.3(3) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C226 C221 C222 118.9(3) . . ?
C226 C221 P2 119.2(3) . . ?
C222 C221 P2 121.5(3) . . ?
C223 C222 C221 119.9(4) . . ?
C223 C222 H222 120.1 . . ?
C221 C222 H222 120.1 . . ?
C224 C223 C222 120.8(4) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C225 C224 C223 119.7(4) . . ?
C225 C224 H224 120.2 . . ?
C223 C224 H224 120.2 . . ?
C224 C225 C226 120.6(4) . . ?
C224 C225 H225 119.7 . . ?
C226 C225 H225 119.7 . . ?
C225 C226 C221 120.2(4) . . ?
C225 C226 H226 119.9 . . ?
C221 C226 H226 119.9 . . ?
C321 P3 C311 100.43(14) . . ?
C321 P3 C30 106.57(15) . . ?
C311 P3 C30 107.95(14) . . ?
C321 P3 Ru1 123.58(10) . . ?
C311 P3 Ru1 122.09(10) . . ?
C30 P3 Ru1 94.46(10) . . ?
C312 C311 C316 118.7(3) . . ?
C312 C311 P3 117.9(2) . . ?
C316 C311 P3 122.8(3) . . ?
C313 C312 C311 120.5(3) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C312 C313 C314 120.4(3) . . ?
C312 C313 H313 119.8 . . ?
C314 C313 H313 119.8 . . ?
C315 C314 C313 119.5(3) . . ?
C315 C314 H314 120.3 . . ?
C313 C314 H314 120.3 . . ?
C314 C315 C316 120.4(3) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C315 C316 C311 120.6(3) . . ?
C315 C316 H316 119.7 . . ?
C311 C316 H316 119.7 . . ?
C326 C321 C322 119.5(3) . . ?
C326 C321 P3 120.5(2) . . ?
C322 C321 P3 119.9(3) . . ?
C323 C322 C321 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C321 C322 H322 119.9 . . ?
C322 C323 C324 119.8(3) . . ?
C322 C323 H323 120.1 . . ?
C324 C323 H323 120.1 . . ?
C325 C324 C323 120.3(4) . . ?
C325 C324 H324 119.9 . . ?
C323 C324 H324 119.9 . . ?
C324 C325 C326 120.5(4) . . ?
C324 C325 H325 119.7 . . ?
C326 C325 H325 119.7 . . ?
C321 C326 C325 119.7(3) . . ?
C321 C326 H326 120.1 . . ?
C325 C326 H326 120.1 . . ?
P3 C30 P4 95.35(13) . . ?
P3 C30 H30A 112.7 . . ?
P4 C30 H30A 112.7 . . ?
P3 C30 H30B 112.7 . . ?
P4 C30 H30B 112.7 . . ?
H30A C30 H30B 110.2 . . ?
C411 P4 C421 102.67(15) . . ?
C411 P4 C30 106.40(14) . . ?
C421 P4 C30 104.53(15) . . ?
C411 P4 Ru1 124.60(11) . . ?
C421 P4 Ru1 121.88(10) . . ?
C30 P4 Ru1 93.37(10) . . ?
C416 C411 C412 118.9(3) . . ?
C416 C411 P4 119.8(2) . . ?
C412 C411 P4 121.3(3) . . ?
C413 C412 C411 120.6(3) . . ?
C413 C412 H412 119.7 . . ?
C411 C412 H412 119.7 . . ?
C412 C413 C414 120.0(3) . . ?
C412 C413 H413 120 . . ?
C414 C413 H413 120 . . ?
C413 C414 C415 120.4(3) . . ?
C413 C414 H414 119.8 . . ?
C415 C414 H414 119.8 . . ?
C414 C415 C416 119.6(3) . . ?
C414 C415 H415 120.2 . . ?
C416 C415 H415 120.2 . . ?
C415 C416 C411 120.4(3) . . ?
C415 C416 H416 119.8 . . ?
C411 C416 H416 119.8 . . ?
C422 C421 C426 119.0(3) . . ?
C422 C421 P4 122.4(3) . . ?
C426 C421 P4 118.5(3) . . ?
C421 C422 C423 119.7(3) . . ?
C421 C422 H422 120.1 . . ?
C423 C422 H422 120.1 . . ?
C424 C423 C422 120.6(4) . . ?
C424 C423 H423 119.7 . . ?
C422 C423 H423 119.7 . . ?
C423 C424 C425 119.7(3) . . ?
C423 C424 H424 120.1 . . ?
C425 C424 H424 120.1 . . ?
C426 C425 C424 120.3(4) . . ?
C426 C425 H425 119.9 . . ?
C424 C425 H425 119.9 . . ?
C425 C426 C421 120.6(4) . . ?
C425 C426 H426 119.7 . . ?
C421 C426 H426 119.7 . . ?
Cl12 C01 Cl11 112.0(3) . . ?
Cl12 C01 H01A 109.2 . . ?
Cl11 C01 H01A 109.2 . . ?
Cl12 C01 H01B 109.2 . . ?
Cl11 C01 H01B 109.2 . . ?
H01A C01 H01B 107.9 . . ?

####################################################################### 
# 
# 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_sge3185
_database_code_depnum_ccdc_archive 'CCDC 1426047'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;

_audit_creation_date             2015-08-17T08:41:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C58 H49 Cl P4 Ru'
_chemical_formula_moiety         'C58 H49 Cl P4 Ru'
_chemical_formula_weight         1006.37

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5448(4)
_cell_length_b                   13.5845(4)
_cell_length_c                   13.8574(3)
_cell_angle_alpha                93.781(2)
_cell_angle_beta                 109.044(2)
_cell_angle_gamma                94.896(2)
_cell_volume                     2389.47(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17564
_cell_measurement_theta_min      2.383
_cell_measurement_theta_max      32.449

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

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_F_000             1036
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 1 0 0.1369
-2 1 2 0.1
2 -1 -2 0.0692
0 1 -1 0.1643
-1 -1 1 0.0529
2 4 3 0.1795
1 0 0 0.1217
1 -2 -1 0.0622
3 3 -5 0.1208
-1 0 0 0.1515
-2 -5 2 0.0509


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

_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
      CrysAlisPro, Agilent Technologies,
Analytical numeric absorption correction using a multifaceted crystal
               model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)

;
_exptl_absorpt_correction_T_min  0.861
_exptl_absorpt_correction_T_max  0.93

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

_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.031106
_diffrn_orient_matrix_ub_12      0.0025574
_diffrn_orient_matrix_ub_13      0.0525429
_diffrn_orient_matrix_ub_21      -0.040904
_diffrn_orient_matrix_ub_22      0.019564
_diffrn_orient_matrix_ub_23      0.0139075
_diffrn_orient_matrix_ub_31      -0.0215899
_diffrn_orient_matrix_ub_32      -0.0488155
_diffrn_orient_matrix_ub_33      0.0024843
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Gemini diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_number            35385
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         32.621
_diffrn_reflns_theta_full        30
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.908
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.908
_reflns_number_total             15874
_reflns_number_gt                12893
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
Four reflections with poor agreement were omitted from the refinement.

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0415P)²+1.0834P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         15874
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.04
_refine_ls_wR_factor_ref         0.101
_refine_ls_wR_factor_gt          0.0912
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.099

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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.30507(2) 0.24524(2) 0.68752(2) 0.01146(4) Uani 1 d . .
Cl1 Cl 0.42116(3) 0.24762(4) 0.58388(3) 0.01810(9) Uani 1 d . .
C1 C 0.21201(14) 0.24852(14) 0.77405(14) 0.0147(3) Uani 1 d . .
C2 C 0.15943(14) 0.24938(16) 0.82904(15) 0.0188(4) Uani 1 d . .
C3 C 0.10460(14) 0.25175(16) 0.90193(15) 0.0184(4) Uani 1 d . .
C4 C 0.09087(16) 0.34244(17) 0.94802(16) 0.0221(4) Uani 1 d . .
H4 H 0.1141 0.403 0.9275 0.026 Uiso 1 calc . .
C5 C 0.04381(17) 0.34460(18) 1.02299(16) 0.0253(4) Uani 1 d . .
H5 H 0.0372 0.4065 1.0551 0.03 Uiso 1 calc . .
C6 C 0.00603(17) 0.25629(19) 1.05178(16) 0.0273(5) Uani 1 d . .
H6 H -0.0263 0.2578 1.1031 0.033 Uiso 1 calc . .
C7 C 0.01631(17) 0.16653(18) 1.00462(17) 0.0262(5) Uani 1 d . .
H7 H -0.0111 0.1063 1.0223 0.031 Uiso 1 calc . .
C8 C 0.06636(15) 0.16370(17) 0.93163(16) 0.0218(4) Uani 1 d . .
H8 H 0.0748 0.1015 0.9015 0.026 Uiso 1 calc . .
P1 P 0.30970(3) 0.41801(4) 0.68568(4) 0.01330(9) Uani 1 d . .
C111 C 0.32636(15) 0.48559(15) 0.58144(15) 0.0175(4) Uani 1 d . .
C112 C 0.25408(16) 0.46192(18) 0.48306(16) 0.0250(4) Uani 1 d . .
H112 H 0.1959 0.4132 0.472 0.03 Uiso 1 calc . .
C113 C 0.26619(17) 0.5090(2) 0.40048(17) 0.0304(5) Uani 1 d . .
H113 H 0.2161 0.4925 0.3338 0.036 Uiso 1 calc . .
C114 C 0.35095(18) 0.57960(18) 0.41568(18) 0.0294(5) Uani 1 d . .
H114 H 0.3602 0.6107 0.3593 0.035 Uiso 1 calc . .
C115 C 0.4215(2) 0.6045(2) 0.51239(19) 0.0349(6) Uani 1 d . .
H115 H 0.4791 0.6539 0.5232 0.042 Uiso 1 calc . .
C116 C 0.40954(18) 0.55808(18) 0.59510(17) 0.0295(5) Uani 1 d . .
H116 H 0.459 0.5763 0.6618 0.035 Uiso 1 calc . .
C121 C 0.20911(14) 0.47879(14) 0.71949(14) 0.0149(3) Uani 1 d . .
C122 C 0.10505(15) 0.45092(16) 0.65612(16) 0.0207(4) Uani 1 d . .
H122 H 0.0907 0.4036 0.5983 0.025 Uiso 1 calc . .
C123 C 0.02255(16) 0.49155(17) 0.67669(17) 0.0244(4) Uani 1 d . .
H123 H -0.0476 0.4729 0.6322 0.029 Uiso 1 calc . .
C124 C 0.04219(17) 0.55900(17) 0.76160(17) 0.0245(4) Uani 1 d . .
H124 H -0.0143 0.5869 0.7754 0.029 Uiso 1 calc . .
C125 C 0.14450(17) 0.58583(16) 0.82658(16) 0.0235(4) Uani 1 d . .
H125 H 0.1579 0.631 0.8859 0.028 Uiso 1 calc . .
C126 C 0.22813(16) 0.54676(15) 0.80513(15) 0.0201(4) Uani 1 d . .
H126 H 0.2982 0.5666 0.8491 0.024 Uiso 1 calc . .
C10 C 0.43428(15) 0.44747(15) 0.79438(16) 0.0198(4) Uani 1 d . .
H10A H 0.4261 0.4899 0.8516 0.024 Uiso 1 calc . .
H10B H 0.4919 0.4783 0.7732 0.024 Uiso 1 calc . .
P2 P 0.45164(3) 0.31814(4) 0.82506(4) 0.01362(9) Uani 1 d . .
C211 C 0.58620(14) 0.30434(15) 0.83075(14) 0.0173(4) Uani 1 d . .
C212 C 0.60861(15) 0.21925(16) 0.78519(15) 0.0195(4) Uani 1 d . .
H212 H 0.5541 0.167 0.753 0.023 Uiso 1 calc . .
C213 C 0.71100(16) 0.20950(18) 0.78612(16) 0.0245(4) Uani 1 d . .
H213 H 0.7259 0.1508 0.7549 0.029 Uiso 1 calc . .
C214 C 0.79077(16) 0.2861(2) 0.83298(17) 0.0280(5) Uani 1 d . .
H214 H 0.8602 0.2801 0.833 0.034 Uiso 1 calc . .
C215 C 0.76935(16) 0.37086(19) 0.87941(17) 0.0275(5) Uani 1 d . .
H215 H 0.8243 0.4227 0.9118 0.033 Uiso 1 calc . .
C216 C 0.66769(15) 0.38090(17) 0.87907(16) 0.0222(4) Uani 1 d . .
H216 H 0.6535 0.4393 0.9114 0.027 Uiso 1 calc . .
C221 C 0.45860(14) 0.31598(15) 0.95887(14) 0.0169(4) Uani 1 d . .
C222 C 0.37944(15) 0.35326(16) 0.99026(15) 0.0206(4) Uani 1 d . .
H222 H 0.329 0.3886 0.9453 0.025 Uiso 1 calc . .
C223 C 0.37452(17) 0.33864(17) 1.08728(16) 0.0251(4) Uani 1 d . .
H223 H 0.3207 0.3639 1.1083 0.03 Uiso 1 calc . .
C224 C 0.44814(18) 0.28729(18) 1.15306(16) 0.0279(5) Uani 1 d . .
H224 H 0.444 0.2767 1.2188 0.033 Uiso 1 calc . .
C225 C 0.52757(17) 0.25143(18) 1.12346(16) 0.0271(5) Uani 1 d . .
H225 H 0.5785 0.2172 1.1692 0.033 Uiso 1 calc . .
C226 C 0.53290(16) 0.26554(17) 1.02668(15) 0.0223(4) Uani 1 d . .
H226 H 0.5875 0.2407 1.0066 0.027 Uiso 1 calc . .
P3 P 0.29221(3) 0.07565(4) 0.70128(4) 0.01313(9) Uani 1 d . .
C311 C 0.37549(14) -0.00367(14) 0.66058(14) 0.0161(3) Uani 1 d . .
C312 C 0.46864(15) -0.02194(16) 0.73416(15) 0.0202(4) Uani 1 d . .
H312 H 0.4832 0.0014 0.8041 0.024 Uiso 1 calc . .
C313 C 0.54031(16) -0.07402(17) 0.70587(16) 0.0236(4) Uani 1 d . .
H313 H 0.6043 -0.0849 0.7564 0.028 Uiso 1 calc . .
C314 C 0.51930(17) -0.11027(17) 0.60456(17) 0.0259(4) Uani 1 d . .
H314 H 0.5683 -0.1464 0.5856 0.031 Uiso 1 calc . .
C315 C 0.42631(18) -0.09341(19) 0.53105(17) 0.0291(5) Uani 1 d . .
H315 H 0.4111 -0.119 0.4616 0.035 Uiso 1 calc . .
C316 C 0.35521(16) -0.03933(18) 0.55826(16) 0.0242(4) Uani 1 d . .
H316 H 0.2925 -0.0265 0.5071 0.029 Uiso 1 calc . .
C321 C 0.28235(14) 0.01920(15) 0.81419(15) 0.0166(4) Uani 1 d . .
C322 C 0.23646(19) -0.07847(17) 0.80248(19) 0.0297(5) Uani 1 d . .
H322 H 0.2115 -0.115 0.7367 0.036 Uiso 1 calc . .
C323 C 0.2273(2) -0.1224(2) 0.8876(2) 0.0381(6) Uani 1 d . .
H323 H 0.1958 -0.189 0.8795 0.046 Uiso 1 calc . .
C324 C 0.26311(19) -0.0705(2) 0.9829(2) 0.0349(6) Uani 1 d . .
H324 H 0.2559 -0.1009 1.0404 0.042 Uiso 1 calc . .
C325 C 0.3096(2) 0.0256(2) 0.99521(18) 0.0337(5) Uani 1 d . .
H325 H 0.3356 0.0612 1.0615 0.04 Uiso 1 calc . .
C326 C 0.31851(17) 0.07102(17) 0.91046(16) 0.0242(4) Uani 1 d . .
H326 H 0.3496 0.1378 0.9191 0.029 Uiso 1 calc . .
C30 C 0.15750(14) 0.04962(15) 0.60746(15) 0.0184(4) Uani 1 d . .
H30A H 0.1033 0.0413 0.6408 0.022 Uiso 1 calc . .
H30B H 0.1498 -0.0084 0.5574 0.022 Uiso 1 calc . .
P4 P 0.15866(3) 0.16895(4) 0.55036(4) 0.01387(9) Uani 1 d . .
C411 C 0.16561(15) 0.13647(17) 0.42285(15) 0.0210(4) Uani 1 d . .
C412 C 0.11946(17) 0.04503(19) 0.36829(17) 0.0301(5) Uani 1 d . .
H412 H 0.0842 -0.0013 0.3979 0.036 Uiso 1 calc . .
C413 C 0.1243(2) 0.0207(3) 0.27116(19) 0.0432(7) Uani 1 d . .
H413 H 0.0951 -0.0429 0.2358 0.052 Uiso 1 calc . .
C414 C 0.1716(2) 0.0887(3) 0.22649(19) 0.0465(8) Uani 1 d . .
H414 H 0.1735 0.0726 0.1594 0.056 Uiso 1 calc . .
C415 C 0.21635(19) 0.1803(3) 0.27823(19) 0.0406(7) Uani 1 d . .
H415 H 0.2483 0.227 0.2463 0.049 Uiso 1 calc . .
C416 C 0.21512(16) 0.2051(2) 0.37793(16) 0.0283(5) Uani 1 d . .
H416 H 0.2475 0.2677 0.4142 0.034 Uiso 1 calc . .
C421 C 0.02541(14) 0.20551(14) 0.51969(14) 0.0158(3) Uani 1 d . .
C422 C -0.02665(15) 0.20178(16) 0.59208(15) 0.0199(4) Uani 1 d . .
H422 H 0.0055 0.1763 0.6557 0.024 Uiso 1 calc . .
C423 C -0.12460(16) 0.23498(18) 0.57135(17) 0.0249(4) Uani 1 d . .
H423 H -0.16 0.2303 0.6201 0.03 Uiso 1 calc . .
C424 C -0.17146(16) 0.27485(17) 0.48026(17) 0.0253(4) Uani 1 d . .
H424 H -0.2384 0.2981 0.4669 0.03 Uiso 1 calc . .
C425 C -0.12020(16) 0.28075(17) 0.40856(16) 0.0236(4) Uani 1 d . .
H425 H -0.1519 0.3084 0.3461 0.028 Uiso 1 calc . .
C426 C -0.02225(15) 0.24615(16) 0.42822(15) 0.0201(4) Uani 1 d . .
H426 H 0.0124 0.2503 0.3788 0.024 Uiso 1 calc . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 2.0042(19) . ?
Ru1 P3 2.3205(5) . ?
Ru1 P1 2.3445(5) . ?
Ru1 P2 2.3454(5) . ?
Ru1 P4 2.3557(5) . ?
Ru1 Cl1 2.4511(4) . ?
C1 C2 1.201(3) . ?
C2 C3 1.436(3) . ?
C3 C8 1.402(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.385(3) . ?
C4 H4 0.95 . ?
C5 C6 1.397(3) . ?
C5 H5 0.95 . ?
C6 C7 1.384(3) . ?
C6 H6 0.95 . ?
C7 C8 1.390(3) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
P1 C121 1.821(2) . ?
P1 C111 1.8255(19) . ?
P1 C10 1.8501(19) . ?
C111 C116 1.386(3) . ?
C111 C112 1.392(3) . ?
C112 C113 1.395(3) . ?
C112 H112 0.95 . ?
C113 C114 1.382(3) . ?
C113 H113 0.95 . ?
C114 C115 1.369(3) . ?
C114 H114 0.95 . ?
C115 C116 1.392(3) . ?
C115 H115 0.95 . ?
C116 H116 0.95 . ?
C121 C126 1.394(3) . ?
C121 C122 1.399(3) . ?
C122 C123 1.388(3) . ?
C122 H122 0.95 . ?
C123 C124 1.381(3) . ?
C123 H123 0.95 . ?
C124 C125 1.386(3) . ?
C124 H124 0.95 . ?
C125 C126 1.398(3) . ?
C125 H125 0.95 . ?
C126 H126 0.95 . ?
C10 P2 1.851(2) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
P2 C211 1.8248(19) . ?
P2 C221 1.8281(19) . ?
C211 C212 1.384(3) . ?
C211 C216 1.406(3) . ?
C212 C213 1.400(3) . ?
C212 H212 0.95 . ?
C213 C214 1.390(3) . ?
C213 H213 0.95 . ?
C214 C215 1.380(4) . ?
C214 H214 0.95 . ?
C215 C216 1.394(3) . ?
C215 H215 0.95 . ?
C216 H216 0.95 . ?
C221 C226 1.397(3) . ?
C221 C222 1.401(3) . ?
C222 C223 1.394(3) . ?
C222 H222 0.95 . ?
C223 C224 1.386(3) . ?
C223 H223 0.95 . ?
C224 C225 1.383(3) . ?
C224 H224 0.95 . ?
C225 C226 1.391(3) . ?
C225 H225 0.95 . ?
C226 H226 0.95 . ?
P3 C311 1.815(2) . ?
P3 C321 1.8251(18) . ?
P3 C30 1.8509(19) . ?
C311 C312 1.393(3) . ?
C311 C316 1.398(3) . ?
C312 C313 1.388(3) . ?
C312 H312 0.95 . ?
C313 C314 1.385(3) . ?
C313 H313 0.95 . ?
C314 C315 1.385(3) . ?
C314 H314 0.95 . ?
C315 C316 1.389(3) . ?
C315 H315 0.95 . ?
C316 H316 0.95 . ?
C321 C326 1.381(3) . ?
C321 C322 1.392(3) . ?
C322 C323 1.392(3) . ?
C322 H322 0.95 . ?
C323 C324 1.370(4) . ?
C323 H323 0.95 . ?
C324 C325 1.375(4) . ?
C324 H324 0.95 . ?
C325 C326 1.396(3) . ?
C325 H325 0.95 . ?
C326 H326 0.95 . ?
C30 P4 1.851(2) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
P4 C411 1.827(2) . ?
P4 C421 1.8343(19) . ?
C411 C412 1.393(3) . ?
C411 C416 1.396(3) . ?
C412 C413 1.389(3) . ?
C412 H412 0.95 . ?
C413 C414 1.371(4) . ?
C413 H413 0.95 . ?
C414 C415 1.378(4) . ?
C414 H414 0.95 . ?
C415 C416 1.406(3) . ?
C415 H415 0.95 . ?
C416 H416 0.95 . ?
C421 C426 1.395(3) . ?
C421 C422 1.403(3) . ?
C422 C423 1.384(3) . ?
C422 H422 0.95 . ?
C423 C424 1.384(3) . ?
C423 H423 0.95 . ?
C424 C425 1.388(3) . ?
C424 H424 0.95 . ?
C425 C426 1.394(3) . ?
C425 H425 0.95 . ?
C426 H426 0.95 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 P3 84.74(5) . . ?
C1 Ru1 P1 89.68(5) . . ?
P3 Ru1 P1 174.354(17) . . ?
C1 Ru1 P2 91.84(5) . . ?
P3 Ru1 P2 107.062(17) . . ?
P1 Ru1 P2 72.194(17) . . ?
C1 Ru1 P4 88.16(5) . . ?
P3 Ru1 P4 71.829(17) . . ?
P1 Ru1 P4 108.918(18) . . ?
P2 Ru1 P4 178.888(19) . . ?
C1 Ru1 Cl1 177.91(5) . . ?
P3 Ru1 Cl1 97.178(17) . . ?
P1 Ru1 Cl1 88.390(17) . . ?
P2 Ru1 Cl1 86.802(16) . . ?
P4 Ru1 Cl1 93.234(16) . . ?
C2 C1 Ru1 177.41(17) . . ?
C1 C2 C3 175.2(2) . . ?
C8 C3 C4 118.15(18) . . ?
C8 C3 C2 121.0(2) . . ?
C4 C3 C2 120.84(18) . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C7 C6 C5 119.25(19) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C121 P1 C111 103.25(9) . . ?
C121 P1 C10 107.59(9) . . ?
C111 P1 C10 106.09(9) . . ?
C121 P1 Ru1 118.19(6) . . ?
C111 P1 Ru1 124.31(7) . . ?
C10 P1 Ru1 95.52(7) . . ?
C116 C111 C112 118.15(18) . . ?
C116 C111 P1 122.97(16) . . ?
C112 C111 P1 118.87(14) . . ?
C111 C112 C113 120.73(19) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C114 C113 C112 120.0(2) . . ?
C114 C113 H113 120 . . ?
C112 C113 H113 120 . . ?
C115 C114 C113 119.7(2) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
C114 C115 C116 120.5(2) . . ?
C114 C115 H115 119.7 . . ?
C116 C115 H115 119.7 . . ?
C111 C116 C115 120.9(2) . . ?
C111 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C126 C121 C122 118.57(18) . . ?
C126 C121 P1 124.89(14) . . ?
C122 C121 P1 116.48(15) . . ?
C123 C122 C121 120.8(2) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C124 C123 C122 120.16(19) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C123 C124 C125 119.9(2) . . ?
C123 C124 H124 120.1 . . ?
C125 C124 H124 120.1 . . ?
C124 C125 C126 120.3(2) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C121 C126 C125 120.28(18) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
P1 C10 P2 96.58(9) . . ?
P1 C10 H10A 112.4 . . ?
P2 C10 H10A 112.4 . . ?
P1 C10 H10B 112.4 . . ?
P2 C10 H10B 112.4 . . ?
H10A C10 H10B 110 . . ?
C211 P2 C221 103.04(9) . . ?
C211 P2 C10 104.12(9) . . ?
C221 P2 C10 106.08(10) . . ?
C211 P2 Ru1 122.43(7) . . ?
C221 P2 Ru1 122.63(6) . . ?
C10 P2 Ru1 95.47(6) . . ?
C212 C211 C216 119.30(18) . . ?
C212 C211 P2 120.21(14) . . ?
C216 C211 P2 120.48(17) . . ?
C211 C212 C213 120.58(19) . . ?
C211 C212 H212 119.7 . . ?
C213 C212 H212 119.7 . . ?
C214 C213 C212 119.7(2) . . ?
C214 C213 H213 120.2 . . ?
C212 C213 H213 120.2 . . ?
C215 C214 C213 120.1(2) . . ?
C215 C214 H214 119.9 . . ?
C213 C214 H214 119.9 . . ?
C214 C215 C216 120.5(2) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C216 C211 119.8(2) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.1 . . ?
C226 C221 C222 119.02(18) . . ?
C226 C221 P2 120.95(16) . . ?
C222 C221 P2 119.42(15) . . ?
C223 C222 C221 120.1(2) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C224 C223 C222 120.0(2) . . ?
C224 C223 H223 120 . . ?
C222 C223 H223 120 . . ?
C225 C224 C223 120.3(2) . . ?
C225 C224 H224 119.8 . . ?
C223 C224 H224 119.8 . . ?
C224 C225 C226 120.0(2) . . ?
C224 C225 H225 120 . . ?
C226 C225 H225 120 . . ?
C225 C226 C221 120.5(2) . . ?
C225 C226 H226 119.8 . . ?
C221 C226 H226 119.8 . . ?
C311 P3 C321 101.54(9) . . ?
C311 P3 C30 108.04(9) . . ?
C321 P3 C30 103.65(8) . . ?
C311 P3 Ru1 121.65(6) . . ?
C321 P3 Ru1 124.44(7) . . ?
C30 P3 Ru1 94.90(7) . . ?
C312 C311 C316 118.92(19) . . ?
C312 C311 P3 117.71(15) . . ?
C316 C311 P3 123.12(15) . . ?
C313 C312 C311 120.35(19) . . ?
C313 C312 H312 119.8 . . ?
C311 C312 H312 119.8 . . ?
C314 C313 C312 120.5(2) . . ?
C314 C313 H313 119.7 . . ?
C312 C313 H313 119.7 . . ?
C313 C314 C315 119.5(2) . . ?
C313 C314 H314 120.3 . . ?
C315 C314 H314 120.3 . . ?
C314 C315 C316 120.4(2) . . ?
C314 C315 H315 119.8 . . ?
C316 C315 H315 119.8 . . ?
C315 C316 C311 120.3(2) . . ?
C315 C316 H316 119.9 . . ?
C311 C316 H316 119.9 . . ?
C326 C321 C322 119.32(18) . . ?
C326 C321 P3 121.72(14) . . ?
C322 C321 P3 118.95(16) . . ?
C321 C322 C323 119.7(2) . . ?
C321 C322 H322 120.1 . . ?
C323 C322 H322 120.1 . . ?
C324 C323 C322 120.7(2) . . ?
C324 C323 H323 119.7 . . ?
C322 C323 H323 119.7 . . ?
C323 C324 C325 119.9(2) . . ?
C323 C324 H324 120 . . ?
C325 C324 H324 120 . . ?
C324 C325 C326 120.1(2) . . ?
C324 C325 H325 119.9 . . ?
C326 C325 H325 119.9 . . ?
C321 C326 C325 120.2(2) . . ?
C321 C326 H326 119.9 . . ?
C325 C326 H326 119.9 . . ?
P3 C30 P4 95.63(9) . . ?
P3 C30 H30A 112.6 . . ?
P4 C30 H30A 112.6 . . ?
P3 C30 H30B 112.6 . . ?
P4 C30 H30B 112.6 . . ?
H30A C30 H30B 110.1 . . ?
C411 P4 C421 101.92(9) . . ?
C411 P4 C30 104.93(10) . . ?
C421 P4 C30 106.60(8) . . ?
C411 P4 Ru1 122.33(6) . . ?
C421 P4 Ru1 124.31(6) . . ?
C30 P4 Ru1 93.74(6) . . ?
C412 C411 C416 119.3(2) . . ?
C412 C411 P4 120.91(17) . . ?
C416 C411 P4 119.74(17) . . ?
C413 C412 C411 120.8(3) . . ?
C413 C412 H412 119.6 . . ?
C411 C412 H412 119.6 . . ?
C414 C413 C412 119.8(3) . . ?
C414 C413 H413 120.1 . . ?
C412 C413 H413 120.1 . . ?
C413 C414 C415 120.5(2) . . ?
C413 C414 H414 119.8 . . ?
C415 C414 H414 119.8 . . ?
C414 C415 C416 120.6(3) . . ?
C414 C415 H415 119.7 . . ?
C416 C415 H415 119.7 . . ?
C411 C416 C415 119.0(2) . . ?
C411 C416 H416 120.5 . . ?
C415 C416 H416 120.5 . . ?
C426 C421 C422 118.53(18) . . ?
C426 C421 P4 120.82(14) . . ?
C422 C421 P4 120.39(14) . . ?
C423 C422 C421 120.41(19) . . ?
C423 C422 H422 119.8 . . ?
C421 C422 H422 119.8 . . ?
C424 C423 C422 120.7(2) . . ?
C424 C423 H423 119.7 . . ?
C422 C423 H423 119.7 . . ?
C423 C424 C425 119.7(2) . . ?
C423 C424 H424 120.2 . . ?
C425 C424 H424 120.2 . . ?
C424 C425 C426 120.0(2) . . ?
C424 C425 H425 120 . . ?
C426 C425 H425 120 . . ?
C425 C426 C421 120.69(19) . . ?
C425 C426 H426 119.7 . . ?
C421 C426 H426 119.7 . . ?

####################################################################### 
# 
# 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_2e_13srv101
_database_code_depnum_ccdc_archive 'CCDC 1426048'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2013-03-20
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Mar 13 2013 19:31:35, GUI svn.r4414)
;




_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H51 Cl P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C60 H53 Cl3 P4 Ru'
_chemical_formula_weight         1105.32
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.9313(5)
_cell_length_b                   11.6259(6)
_cell_length_c                   21.9491(10)
_cell_angle_alpha                78.5220(10)
_cell_angle_beta                 88.2700(10)
_cell_angle_gamma                75.2510(10)
_cell_volume                     2643.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6711
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0402 before and 0.0299 after correction.
The Ratio of minimum to maximum transmission is 0.3891.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull brownish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ 
 angles and each scan (10 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0730
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            37618
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.85
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                9576
_reflns_number_total             13993
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.486
_refine_diff_density_min         -1.113
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         13993
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0528
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1413
_refine_ls_wR_factor_ref         0.1564
_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. 

The structure contains a severely disordered solvent molecule (36 e). Its 
contribution to the  structural factors was 
taken into account by applying MASK procedure of OLEX2 program package. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.05
3. Others
 Fixed Sof: Cl1(0.9) Cl4(0.1)
4.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C1S(H1SA,H1SB)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55),
 C56(H56), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76), C82(H82), C83(H83), C84(H84), C85(H85),
 C86(H86), C92(H92), C93(H93), C94(H94), C95(H95), C96(H96)
4.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.16569(2) 0.82858(2) 0.249129(11) 0.02219(8) Uani 1 1 d . . .
Cl1 Cl -0.01961(8) 0.84421(8) 0.18161(4) 0.02989(19) Uani 0.90 1 d P A .
P1 P 0.04211(7) 1.00961(7) 0.27396(4) 0.02305(16) Uani 1 1 d . A .
P2 P 0.02764(7) 0.77920(7) 0.32748(4) 0.02354(16) Uani 1 1 d . A .
P3 P 0.29096(7) 0.64562(7) 0.22941(4) 0.02392(17) Uani 1 1 d . A .
P4 P 0.31480(7) 0.87139(7) 0.17265(4) 0.02313(16) Uani 1 1 d . A .
C1 C 0.3025(4) 0.8302(3) 0.30711(17) 0.0299(7) Uani 1 1 d U A 1
C2 C 0.3844(3) 0.8398(3) 0.34099(17) 0.0338(7) Uani 1 1 d U A 1
C3 C 0.4740(3) 0.8676(3) 0.37795(16) 0.0349(7) Uani 1 1 d . A 1
C4 C 0.5240(3) 0.9681(3) 0.35644(17) 0.0342(7) Uani 1 1 d . . .
H4 H 0.4976 1.0172 0.3167 0.041 Uiso 1 1 calc R A 1
C5 C 0.6114(3) 0.9980(3) 0.39169(17) 0.0345(7) Uani 1 1 d . A .
H5 H 0.6437 1.0663 0.3757 0.041 Uiso 1 1 calc R . .
C6 C 0.6514(4) 0.9274(4) 0.45044(19) 0.0489(10) Uani 1 1 d . . .
C7 C 0.5954(4) 0.8282(4) 0.47318(18) 0.0495(10) Uani 1 1 d . A .
H7 H 0.6151 0.7831 0.5143 0.059 Uiso 1 1 calc R . .
C8 C 0.5163(4) 0.7984(4) 0.43760(19) 0.0468(10) Uani 1 1 d . . .
H8 H 0.4872 0.7279 0.4529 0.056 Uiso 1 1 calc R A 1
C9 C 0.7470(5) 0.9586(5) 0.4866(3) 0.0770(16) Uani 1 1 d . A .
H9A H 0.7831 1.0192 0.4598 0.115 Uiso 1 1 calc R . .
H9B H 0.8144 0.8854 0.5017 0.115 Uiso 1 1 calc R . .
H9C H 0.7065 0.9917 0.5220 0.115 Uiso 1 1 calc R . .
C10 C -0.0690(3) 0.9368(3) 0.32326(16) 0.0285(7) Uani 1 1 d . . .
H10A H -0.0800 0.9601 0.3645 0.034 Uiso 1 1 calc R A .
H10B H -0.1524 0.9521 0.3025 0.034 Uiso 1 1 calc R . .
C11 C 0.4137(3) 0.7140(3) 0.18962(16) 0.0301(7) Uani 1 1 d . . .
H11A H 0.4426 0.6829 0.1514 0.036 Uiso 1 1 calc R A .
H11B H 0.4871 0.7041 0.2173 0.036 Uiso 1 1 calc R . .
C21 C -0.0498(3) 1.1335(3) 0.21465(15) 0.0272(6) Uani 1 1 d . . .
C22 C -0.1471(3) 1.2257(3) 0.23047(17) 0.0334(7) Uani 1 1 d . A .
H22 H -0.1734 1.2208 0.2723 0.040 Uiso 1 1 calc R . .
C23 C -0.2053(3) 1.3243(3) 0.18527(18) 0.0391(8) Uani 1 1 d . . .
H23 H -0.2718 1.3869 0.1961 0.047 Uiso 1 1 calc R A .
C24 C -0.1661(4) 1.3316(3) 0.12354(19) 0.0427(9) Uani 1 1 d . A .
H24 H -0.2054 1.3993 0.0924 0.051 Uiso 1 1 calc R . .
C25 C -0.0702(4) 1.2398(3) 0.10818(17) 0.0388(8) Uani 1 1 d . . .
H25 H -0.0433 1.2444 0.0664 0.047 Uiso 1 1 calc R A .
C26 C -0.0126(3) 1.1406(3) 0.15378(16) 0.0337(7) Uani 1 1 d . A .
H26 H 0.0529 1.0773 0.1428 0.040 Uiso 1 1 calc R . .
C31 C 0.0967(3) 1.1000(3) 0.32161(15) 0.0257(6) Uani 1 1 d . . .
C32 C 0.0227(4) 1.1562(3) 0.36433(18) 0.0408(8) Uani 1 1 d . A .
H32 H -0.0551 1.1367 0.3760 0.049 Uiso 1 1 calc R . .
C33 C 0.0604(4) 1.2410(4) 0.3905(2) 0.0506(10) Uani 1 1 d . . .
H33 H 0.0072 1.2806 0.4191 0.061 Uiso 1 1 calc R A .
C34 C 0.1739(4) 1.2683(4) 0.3754(2) 0.0462(10) Uani 1 1 d . A .
H34 H 0.1992 1.3268 0.3933 0.055 Uiso 1 1 calc R . .
C35 C 0.2500(4) 1.2108(3) 0.33448(18) 0.0398(8) Uani 1 1 d . . .
H35 H 0.3296 1.2278 0.3248 0.048 Uiso 1 1 calc R A .
C36 C 0.2122(3) 1.1273(3) 0.30670(16) 0.0312(7) Uani 1 1 d . A .
H36 H 0.2652 1.0890 0.2776 0.037 Uiso 1 1 calc R . .
C41 C -0.0819(3) 0.6885(3) 0.31948(15) 0.0264(6) Uani 1 1 d . . .
C42 C -0.0389(4) 0.5893(4) 0.2924(2) 0.0544(12) Uani 1 1 d . A .
H42 H 0.0452 0.5717 0.2778 0.065 Uiso 1 1 calc R . .
C43 C -0.1163(4) 0.5140(4) 0.2859(2) 0.0594(13) Uani 1 1 d . . .
H43 H -0.0845 0.4448 0.2678 0.071 Uiso 1 1 calc R A .
C44 C -0.2392(4) 0.5403(4) 0.30577(19) 0.0441(9) Uani 1 1 d . A .
H44 H -0.2930 0.4900 0.3010 0.053 Uiso 1 1 calc R . .
C45 C -0.2830(3) 0.6391(4) 0.3324(2) 0.0460(10) Uani 1 1 d . . .
H45 H -0.3677 0.6574 0.3461 0.055 Uiso 1 1 calc R A .
C46 C -0.2046(3) 0.7137(3) 0.33963(19) 0.0394(8) Uani 1 1 d . A .
H46 H -0.2361 0.7819 0.3585 0.047 Uiso 1 1 calc R . .
C51 C 0.0871(3) 0.7196(3) 0.40756(15) 0.0287(7) Uani 1 1 d . . .
C52 C 0.1469(3) 0.7873(3) 0.43698(16) 0.0370(8) Uani 1 1 d . A .
H52 H 0.1450 0.8686 0.4180 0.044 Uiso 1 1 calc R . .
C53 C 0.2085(4) 0.7364(4) 0.49344(18) 0.0475(10) Uani 1 1 d . . .
H53 H 0.2482 0.7834 0.5132 0.057 Uiso 1 1 calc R A .
C54 C 0.2132(4) 0.6166(4) 0.52206(18) 0.0493(10) Uani 1 1 d . A .
H54 H 0.2571 0.5816 0.5607 0.059 Uiso 1 1 calc R . .
C55 C 0.1531(4) 0.5499(4) 0.49322(19) 0.0470(10) Uani 1 1 d . . .
H55 H 0.1547 0.4687 0.5124 0.056 Uiso 1 1 calc R A .
C56 C 0.0905(3) 0.6011(3) 0.43640(16) 0.0368(8) Uani 1 1 d . A .
H56 H 0.0495 0.5545 0.4170 0.044 Uiso 1 1 calc R . .
C61 C 0.2361(3) 0.5653(3) 0.17637(15) 0.0295(7) Uani 1 1 d . . .
C62 C 0.1903(3) 0.4636(3) 0.20018(17) 0.0351(7) Uani 1 1 d . A .
H62 H 0.1981 0.4300 0.2435 0.042 Uiso 1 1 calc R . .
C63 C 0.1336(4) 0.4120(3) 0.16100(19) 0.0436(9) Uani 1 1 d . . .
H63 H 0.1027 0.3431 0.1775 0.052 Uiso 1 1 calc R A .
C64 C 0.1217(5) 0.4599(4) 0.0983(2) 0.0563(11) Uani 1 1 d . A .
H64 H 0.0807 0.4255 0.0717 0.068 Uiso 1 1 calc R . .
C65 C 0.1686(5) 0.5564(4) 0.0747(2) 0.0630(13) Uani 1 1 d . . .
H65 H 0.1627 0.5873 0.0311 0.076 Uiso 1 1 calc R A .
C66 C 0.2251(4) 0.6109(4) 0.11264(18) 0.0500(10) Uani 1 1 d . A .
H66 H 0.2562 0.6793 0.0952 0.060 Uiso 1 1 calc R . .
C71 C 0.3805(3) 0.5208(3) 0.28846(15) 0.0268(6) Uani 1 1 d . . .
C72 C 0.3720(3) 0.5272(3) 0.35112(16) 0.0341(7) Uani 1 1 d . A .
H72 H 0.3165 0.5952 0.3637 0.041 Uiso 1 1 calc R . .
C73 C 0.4445(4) 0.4342(3) 0.39537(17) 0.0380(8) Uani 1 1 d . . .
H73 H 0.4386 0.4392 0.4381 0.046 Uiso 1 1 calc R A .
C74 C 0.5251(3) 0.3347(3) 0.37757(18) 0.0390(8) Uani 1 1 d . A .
H74 H 0.5732 0.2707 0.4081 0.047 Uiso 1 1 calc R . .
C75 C 0.5358(3) 0.3281(3) 0.31489(17) 0.0338(7) Uani 1 1 d . . .
H75 H 0.5918 0.2601 0.3025 0.041 Uiso 1 1 calc R A .
C76 C 0.4646(3) 0.4211(3) 0.27071(16) 0.0298(7) Uani 1 1 d . A .
H76 H 0.4729 0.4171 0.2279 0.036 Uiso 1 1 calc R . .
C81 C 0.2928(3) 0.8984(3) 0.08803(15) 0.0294(7) Uani 1 1 d . . .
C82 C 0.1747(3) 0.9169(3) 0.06082(16) 0.0355(8) Uani 1 1 d . A .
H82 H 0.1017 0.9231 0.0858 0.043 Uiso 1 1 calc R . .
C83 C 0.1631(4) 0.9263(4) -0.00328(18) 0.0488(10) Uani 1 1 d . . .
H83 H 0.0820 0.9383 -0.0215 0.059 Uiso 1 1 calc R A .
C84 C 0.2670(4) 0.9185(4) -0.04016(18) 0.0503(10) Uani 1 1 d . A .
H84 H 0.2581 0.9248 -0.0837 0.060 Uiso 1 1 calc R . .
C85 C 0.3868(4) 0.9013(4) -0.01321(18) 0.0487(10) Uani 1 1 d . . .
H85 H 0.4594 0.8955 -0.0384 0.058 Uiso 1 1 calc R A .
C86 C 0.3988(3) 0.8926(3) 0.05064(16) 0.0374(8) Uani 1 1 d . A .
H86 H 0.4796 0.8827 0.0688 0.045 Uiso 1 1 calc R . .
C91 C 0.4183(3) 0.9705(3) 0.17856(14) 0.0258(6) Uani 1 1 d . . .
C92 C 0.3651(3) 1.0950(3) 0.16251(17) 0.0364(8) Uani 1 1 d . A .
H92 H 0.2782 1.1246 0.1506 0.044 Uiso 1 1 calc R . .
C93 C 0.4384(4) 1.1760(4) 0.16385(19) 0.0453(9) Uani 1 1 d . . .
H93 H 0.4015 1.2609 0.1530 0.054 Uiso 1 1 calc R A .
C94 C 0.5651(4) 1.1335(4) 0.18095(18) 0.0431(9) Uani 1 1 d . A .
H94 H 0.6150 1.1890 0.1824 0.052 Uiso 1 1 calc R . .
C95 C 0.6187(4) 1.0099(4) 0.19590(18) 0.0447(9) Uani 1 1 d . . .
H95 H 0.7062 0.9804 0.2067 0.054 Uiso 1 1 calc R A .
C96 C 0.5446(3) 0.9285(4) 0.19523(16) 0.0373(8) Uani 1 1 d . A .
H96 H 0.5815 0.8436 0.2063 0.045 Uiso 1 1 calc R . .
Cl2 Cl -0.25970(19) 0.65886(15) 0.13116(9) 0.1099(6) Uani 1 1 d . . .
Cl3 Cl -0.2142(2) 0.7585(2) 0.00506(9) 0.1300(8) Uani 1 1 d . . .
C1S C -0.1778(7) 0.7463(7) 0.0844(3) 0.098(2) Uani 1 1 d . . .
H1SA H -0.0860 0.7103 0.0922 0.117 Uiso 1 1 calc R . .
H1SB H -0.1987 0.8283 0.0946 0.117 Uiso 1 1 calc R . .
Cl4 Cl 0.3561(9) 0.8082(8) 0.3196(4) 0.0259(17) Uiso 0.10 1 d P A 2


_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 Cl1 2.4938(9) . ?
Ru1 P1 2.3487(8) . ?
Ru1 P2 2.3358(8) . ?
Ru1 P3 2.3312(8) . ?
Ru1 P4 2.3744(8) . ?
Ru1 C1 1.999(4) . ?
Ru1 Cl4 2.565(11) . ?
P1 C10 1.855(3) . ?
P1 C21 1.837(3) . ?
P1 C31 1.830(3) . ?
P2 C10 1.853(3) . ?
P2 C41 1.818(3) . ?
P2 C51 1.829(3) . ?
P3 C11 1.841(3) . ?
P3 C61 1.829(3) . ?
P3 C71 1.830(3) . ?
P4 C11 1.844(3) . ?
P4 C81 1.834(3) . ?
P4 C91 1.833(3) . ?
C1 C2 1.221(5) . ?
C2 C3 1.427(5) . ?
C3 C4 1.406(5) . ?
C3 C8 1.415(5) . ?
C4 C5 1.397(5) . ?
C5 C6 1.399(5) . ?
C6 C7 1.437(6) . ?
C6 C9 1.487(6) . ?
C7 C8 1.334(5) . ?
C21 C22 1.395(5) . ?
C21 C26 1.377(5) . ?
C22 C23 1.385(5) . ?
C23 C24 1.402(6) . ?
C24 C25 1.380(5) . ?
C25 C26 1.392(5) . ?
C31 C32 1.375(5) . ?
C31 C36 1.392(4) . ?
C32 C33 1.384(5) . ?
C33 C34 1.373(6) . ?
C34 C35 1.361(6) . ?
C35 C36 1.393(5) . ?
C41 C42 1.373(5) . ?
C41 C46 1.377(4) . ?
C42 C43 1.391(5) . ?
C43 C44 1.377(6) . ?
C44 C45 1.364(6) . ?
C45 C46 1.397(5) . ?
C51 C52 1.397(5) . ?
C51 C56 1.389(5) . ?
C52 C53 1.376(5) . ?
C53 C54 1.398(6) . ?
C54 C55 1.384(6) . ?
C55 C56 1.388(5) . ?
C61 C62 1.401(5) . ?
C61 C66 1.391(5) . ?
C62 C63 1.382(5) . ?
C63 C64 1.374(6) . ?
C64 C65 1.356(6) . ?
C65 C66 1.384(5) . ?
C71 C72 1.391(5) . ?
C71 C76 1.399(4) . ?
C72 C73 1.390(5) . ?
C73 C74 1.381(5) . ?
C74 C75 1.393(5) . ?
C75 C76 1.383(5) . ?
C81 C82 1.387(5) . ?
C81 C86 1.395(5) . ?
C82 C83 1.396(5) . ?
C83 C84 1.369(6) . ?
C84 C85 1.404(6) . ?
C85 C86 1.393(5) . ?
C91 C92 1.392(5) . ?
C91 C96 1.376(5) . ?
C92 C93 1.388(5) . ?
C93 C94 1.382(6) . ?
C94 C95 1.382(6) . ?
C95 C96 1.397(5) . ?
Cl2 C1S 1.697(6) . ?
Cl3 C1S 1.768(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl4 178.9(2) . . ?
P1 Ru1 Cl1 84.22(3) . . ?
P1 Ru1 P4 110.15(3) . . ?
P1 Ru1 Cl4 96.4(2) . . ?
P2 Ru1 Cl1 81.87(3) . . ?
P2 Ru1 P1 71.73(3) . . ?
P2 Ru1 P4 177.02(3) . . ?
P2 Ru1 Cl4 97.45(19) . . ?
P3 Ru1 Cl1 97.73(3) . . ?
P3 Ru1 P1 177.31(3) . . ?
P3 Ru1 P2 106.65(3) . . ?
P3 Ru1 P4 71.38(3) . . ?
P3 Ru1 Cl4 81.6(2) . . ?
P4 Ru1 Cl1 100.53(3) . . ?
P4 Ru1 Cl4 80.12(19) . . ?
C1 Ru1 Cl1 173.91(10) . . ?
C1 Ru1 P1 89.79(10) . . ?
C1 Ru1 P2 95.20(10) . . ?
C1 Ru1 P3 88.22(10) . . ?
C1 Ru1 P4 82.57(10) . . ?
C1 Ru1 Cl4 6.7(2) . . ?
C10 P1 Ru1 95.09(10) . . ?
C21 P1 Ru1 122.09(11) . . ?
C21 P1 C10 108.70(14) . . ?
C31 P1 Ru1 124.79(10) . . ?
C31 P1 C10 105.47(15) . . ?
C31 P1 C21 98.99(14) . . ?
C10 P2 Ru1 95.57(10) . . ?
C41 P2 Ru1 122.72(11) . . ?
C41 P2 C10 106.57(14) . . ?
C41 P2 C51 102.71(14) . . ?
C51 P2 Ru1 119.84(10) . . ?
C51 P2 C10 107.74(15) . . ?
C11 P3 Ru1 94.30(10) . . ?
C61 P3 Ru1 121.09(11) . . ?
C61 P3 C11 107.69(16) . . ?
C61 P3 C71 102.34(14) . . ?
C71 P3 Ru1 124.99(11) . . ?
C71 P3 C11 103.47(15) . . ?
C11 P4 Ru1 92.82(10) . . ?
C81 P4 Ru1 126.90(11) . . ?
C81 P4 C11 101.81(15) . . ?
C91 P4 Ru1 123.46(10) . . ?
C91 P4 C11 107.06(15) . . ?
C91 P4 C81 100.51(14) . . ?
C2 C1 Ru1 175.5(3) . . ?
C1 C2 C3 172.5(4) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 C8 116.4(3) . . ?
C8 C3 C2 122.9(3) . . ?
C5 C4 C3 122.0(3) . . ?
C4 C5 C6 120.1(3) . . ?
C5 C6 C7 117.4(3) . . ?
C5 C6 C9 119.3(4) . . ?
C7 C6 C9 123.2(4) . . ?
C8 C7 C6 121.2(4) . . ?
C7 C8 C3 122.6(4) . . ?
P2 C10 P1 95.48(15) . . ?
P3 C11 P4 96.30(15) . . ?
C22 C21 P1 121.8(3) . . ?
C26 C21 P1 118.3(2) . . ?
C26 C21 C22 119.7(3) . . ?
C23 C22 C21 120.2(3) . . ?
C22 C23 C24 119.9(3) . . ?
C25 C24 C23 119.7(3) . . ?
C24 C25 C26 120.1(3) . . ?
C21 C26 C25 120.5(3) . . ?
C32 C31 P1 123.5(2) . . ?
C32 C31 C36 118.6(3) . . ?
C36 C31 P1 117.1(2) . . ?
C31 C32 C33 120.6(3) . . ?
C34 C33 C32 120.6(4) . . ?
C35 C34 C33 119.4(4) . . ?
C34 C35 C36 120.7(3) . . ?
C31 C36 C35 120.0(3) . . ?
C42 C41 P2 117.9(2) . . ?
C42 C41 C46 118.7(3) . . ?
C46 C41 P2 123.4(3) . . ?
C41 C42 C43 121.2(4) . . ?
C44 C43 C42 119.7(4) . . ?
C45 C44 C43 119.4(3) . . ?
C44 C45 C46 120.7(3) . . ?
C41 C46 C45 120.2(3) . . ?
C52 C51 P2 119.6(3) . . ?
C56 C51 P2 120.8(3) . . ?
C56 C51 C52 118.9(3) . . ?
C53 C52 C51 120.2(3) . . ?
C52 C53 C54 120.9(4) . . ?
C55 C54 C53 119.0(4) . . ?
C54 C55 C56 120.3(4) . . ?
C55 C56 C51 120.8(4) . . ?
C62 C61 P3 120.0(3) . . ?
C66 C61 P3 121.2(3) . . ?
C66 C61 C62 118.4(3) . . ?
C63 C62 C61 120.3(4) . . ?
C64 C63 C62 120.4(4) . . ?
C65 C64 C63 119.7(4) . . ?
C64 C65 C66 121.4(4) . . ?
C65 C66 C61 119.8(4) . . ?
C72 C71 P3 120.6(2) . . ?
C72 C71 C76 119.1(3) . . ?
C76 C71 P3 120.2(2) . . ?
C73 C72 C71 120.2(3) . . ?
C74 C73 C72 120.4(3) . . ?
C73 C74 C75 120.0(3) . . ?
C76 C75 C74 119.7(3) . . ?
C75 C76 C71 120.6(3) . . ?
C82 C81 P4 121.5(3) . . ?
C82 C81 C86 119.4(3) . . ?
C86 C81 P4 118.9(3) . . ?
C81 C82 C83 120.0(3) . . ?
C84 C83 C82 120.9(4) . . ?
C83 C84 C85 119.6(4) . . ?
C86 C85 C84 119.8(4) . . ?
C85 C86 C81 120.3(3) . . ?
C92 C91 P4 116.8(2) . . ?
C96 C91 P4 123.7(3) . . ?
C96 C91 C92 119.4(3) . . ?
C93 C92 C91 120.3(3) . . ?
C94 C93 C92 120.2(4) . . ?
C95 C94 C93 119.7(3) . . ?
C94 C95 C96 120.1(4) . . ?
C91 C96 C95 120.3(4) . . ?
Cl2 C1S Cl3 111.3(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 12.1 0.1 ?
2 0.500 0.500 0.000 134.8 36.3 ?

####################################################################### 
# 
# 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_2f_13srv112
_database_code_depnum_ccdc_archive 'CCDC 1426049'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2013-04-11
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr  9 2013 14:06:00, GUI svn.r4452)
;




_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C59 H52 Cl O P4 Ru, C H2 Cl2'
_chemical_formula_sum            'C60 H54 Cl3 O P4 Ru'
_chemical_formula_weight         1122.33
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z'

_cell_length_a                   9.5876(3)
_cell_length_b                   22.2227(7)
_cell_length_c                   12.7177(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.6030(10)
_cell_angle_gamma                90.00
_cell_volume                     2582.78(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8404
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.85
_cell_measurement_theta_min      2.35
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0439 before and 0.0293 after correction.
The Ratio of minimum to maximum transmission is 0.3151.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'dull light yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (15 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31889
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.68
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                11817
_reflns_number_total             13673
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         1.823
_refine_diff_density_min         -1.970
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     623
_refine_ls_number_reflns         13673
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0735
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1626
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Ru1-Cl1 \\sim Ru1-Cl1A
 with sigma of 0.005
 Cl3-C1S \\sim Cl2-C1S
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uiso(C3A) = Uiso(C4A) = Uiso(C5A) = Uiso(C6A) = Uiso(C7A) = Uiso(C8A)
Uiso(Cl2A) = Uiso(C1C) = Uiso(Cl3A)
4. Others
 Fixed Sof: Cl1(0.75) Cl1A(0.25) O1(0.75) O1A(0.25) C1(0.75) C1A(0.25)
 C2(0.75) C2A(0.25) C3(0.75) C3A(0.25) C4(0.75) H4(0.75) C4A(0.25) H4A(0.25)
 C5(0.75) H5(0.75) C5A(0.25) H5A(0.25) C6(0.75) C6A(0.25) C7(0.75) H7(0.75)
 C7A(0.25) H7A(0.25) C8(0.75) H8(0.75) C8A(0.25) H8A(0.25) C9(0.75) H9A(0.75)
 H9B(0.75) H9C(0.75) C9A(0.25) H9AA(0.25) H9AB(0.25) H9AC(0.25) Cl2(0.75)
 Cl3(0.75) C1S(0.75) H1SA(0.75) H1SB(0.75) Cl2A(0.25) Cl3A(0.25) C1C(0.25)
 H1CA(0.25) H1CB(0.25)
5.a Riding coordinates:
 C9A(H9AA,H9AB,H9AC)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C56(H56A,H56B), C1S(H1SA,H1SB), C1C(H1CA,H1CB)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C4A(H4A), C5(H5), C5A(H5A), C7(H7), C7A(H7A), C8(H8), C8A(H8A),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76), C82(H82),
 C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94), C95(H95),
  C96(H96)
5.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.24111(5) 0.32510(4) 1.00255(5) 0.02432(11) Uani 1 1 d D . .
Cl1 Cl 0.0872(2) 0.40763(10) 0.8812(2) 0.0243(4) Uani 0.75 1 d PD A 1
Cl1A Cl 0.3965(7) 0.2399(3) 1.1179(6) 0.0244(14) Uiso 0.25 1 d PD A 2
P1 P 0.46700(17) 0.37439(8) 1.04777(15) 0.0198(3) Uani 1 1 d . A .
P2 P 0.36242(18) 0.29779(9) 0.87775(15) 0.0219(4) Uani 1 1 d . A .
P3 P 0.01633(18) 0.27408(9) 0.95763(15) 0.0209(4) Uani 1 1 d . A .
P4 P 0.11768(18) 0.35268(9) 1.12888(15) 0.0225(4) Uani 1 1 d . A .
O1 O 0.7191(8) 0.0647(4) 1.5040(6) 0.0363(17) Uiso 0.75 1 d P A 1
O1A O -0.2419(16) 0.5742(7) 0.4982(13) 0.013(3) Uiso 0.25 1 d P A 2
C1 C 0.3629(9) 0.2649(4) 1.1101(7) 0.0161(15) Uiso 0.75 1 d P A 1
C1A C 0.129(2) 0.3746(12) 0.9086(19) 0.016(4) Uiso 0.25 1 d P A 2
C2 C 0.4341(10) 0.2298(4) 1.1688(8) 0.0223(18) Uiso 0.75 1 d P A 1
C2A C 0.044(3) 0.4147(11) 0.824(2) 0.012(4) Uiso 0.25 1 d P A 2
C3 C 0.5093(10) 0.1896(4) 1.2570(8) 0.0237(17) Uiso 0.75 1 d P A 1
C3A C -0.028(2) 0.4548(11) 0.7477(19) 0.0137(17) Uiso 0.25 1 d P A 2
C4 C 0.6587(11) 0.1741(5) 1.2775(9) 0.031(2) Uiso 0.75 1 d P A 1
H4 H 0.7137 0.1911 1.2362 0.037 Uiso 0.75 1 calc PR A 1
C4A C -0.166(3) 0.4733(11) 0.734(2) 0.0137(17) Uiso 0.25 1 d P A 2
H4A H -0.2164 0.4605 0.7814 0.016 Uiso 0.25 1 calc PR A 2
C5 C 0.7220(12) 0.1321(6) 1.3625(10) 0.030(2) Uiso 0.75 1 d P A 1
H5 H 0.8205 0.1225 1.3774 0.036 Uiso 0.75 1 calc PR A 1
C5A C -0.236(3) 0.5152(12) 0.639(2) 0.0137(17) Uiso 0.25 1 d P A 2
H5A H -0.3331 0.5263 0.6283 0.016 Uiso 0.25 1 calc PR A 2
C6 C 0.6448(12) 0.1055(5) 1.4224(9) 0.034(2) Uiso 0.75 1 d P A 1
C6A C -0.177(2) 0.5336(11) 0.5818(18) 0.0137(17) Uiso 0.25 1 d P A 2
C7 C 0.4873(15) 0.1152(7) 1.4031(12) 0.048(3) Uiso 0.75 1 d P A 1
H7 H 0.4298 0.0934 1.4368 0.057 Uiso 0.75 1 calc PR A 1
C7A C -0.015(2) 0.5167(11) 0.5980(19) 0.0137(17) Uiso 0.25 1 d P A 2
H7A H 0.0362 0.5331 0.5534 0.016 Uiso 0.25 1 calc PR A 2
C8 C 0.4333(11) 0.1640(5) 1.3232(9) 0.031(2) Uiso 0.75 1 d P A 1
H8 H 0.3404 0.1791 1.3164 0.038 Uiso 0.75 1 calc PR A 1
C8A C 0.045(2) 0.4793(11) 0.6753(19) 0.0137(17) Uiso 0.25 1 d P A 2
H8A H 0.1413 0.4676 0.6844 0.016 Uiso 0.25 1 calc PR A 2
C9 C 0.6433(14) 0.0399(6) 1.5609(11) 0.045(3) Uiso 0.75 1 d P A 1
H9A H 0.5522 0.0256 1.5120 0.067 Uiso 0.75 1 calc PR A 1
H9B H 0.6244 0.0690 1.6107 0.067 Uiso 0.75 1 calc PR A 1
H9C H 0.6971 0.0067 1.6021 0.067 Uiso 0.75 1 calc PR A 1
C9A C -0.161(3) 0.6132(12) 0.439(2) 0.016(4) Uiso 0.25 1 d P A 2
H9AA H -0.2219 0.6477 0.4124 0.023 Uiso 0.25 1 d PR A 2
H9AB H -0.1483 0.5914 0.3768 0.023 Uiso 0.25 1 d PR A 2
H9AC H -0.0673 0.6261 0.4855 0.023 Uiso 0.25 1 d PR A 2
C10 C 0.5446(6) 0.3212(4) 0.9715(5) 0.0200(12) Uani 1 1 d . . .
H10A H 0.5973 0.2885 1.0170 0.024 Uiso 1 1 calc R A .
H10B H 0.6056 0.3404 0.9328 0.024 Uiso 1 1 calc R . .
C11 C -0.0611(6) 0.3284(5) 1.0363(5) 0.0242(13) Uani 1 1 d . . .
H11A H -0.1146 0.3608 0.9906 0.029 Uiso 1 1 calc R A .
H11B H -0.1215 0.3091 1.0754 0.029 Uiso 1 1 calc R . .
C21 C 0.5819(7) 0.3809(4) 1.1914(6) 0.0266(16) Uani 1 1 d . . .
C22 C 0.5606(8) 0.4303(4) 1.2494(7) 0.0314(17) Uani 1 1 d . A .
H22 H 0.4942 0.4599 1.2145 0.038 Uiso 1 1 calc R . .
C23 C 0.6385(9) 0.4360(4) 1.3608(7) 0.0331(18) Uani 1 1 d . . .
H23 H 0.6266 0.4700 1.3998 0.040 Uiso 1 1 calc R A .
C24 C 0.7343(9) 0.3906(4) 1.4135(7) 0.0322(17) Uani 1 1 d . A .
H24 H 0.7861 0.3943 1.4879 0.039 Uiso 1 1 calc R . .
C25 C 0.7534(8) 0.3389(4) 1.3544(6) 0.0295(17) Uani 1 1 d . . .
H25 H 0.8159 0.3082 1.3900 0.035 Uiso 1 1 calc R A .
C26 C 0.6785(6) 0.3343(4) 1.2436(5) 0.0222(14) Uani 1 1 d . A .
H26 H 0.6913 0.3009 1.2035 0.027 Uiso 1 1 calc R . .
C31 C 0.5127(7) 0.4470(3) 0.9936(6) 0.0227(14) Uani 1 1 d . . .
C32 C 0.6615(8) 0.4580(4) 1.0127(6) 0.0282(16) Uani 1 1 d . A .
H32 H 0.7313 0.4320 1.0564 0.034 Uiso 1 1 calc R . .
C33 C 0.7040(9) 0.5084(5) 0.9653(8) 0.0358(19) Uani 1 1 d . . .
H33 H 0.8026 0.5177 0.9796 0.043 Uiso 1 1 calc R A .
C34 C 0.5974(10) 0.5448(4) 0.8964(8) 0.0364(19) Uani 1 1 d . A .
H34 H 0.6244 0.5780 0.8625 0.044 Uiso 1 1 calc R . .
C35 C 0.4497(9) 0.5316(4) 0.8778(8) 0.036(2) Uani 1 1 d . . .
H35 H 0.3787 0.5561 0.8316 0.043 Uiso 1 1 calc R A .
C36 C 0.4082(8) 0.4827(4) 0.9272(7) 0.0255(16) Uani 1 1 d . A .
H36 H 0.3097 0.4742 0.9153 0.031 Uiso 1 1 calc R . .
C41 C 0.3257(7) 0.3417(3) 0.7521(6) 0.0224(14) Uani 1 1 d . . .
C42 C 0.1868(7) 0.3336(5) 0.6739(6) 0.0327(18) Uani 1 1 d . A .
H42 H 0.1228 0.3046 0.6852 0.039 Uiso 1 1 calc R . .
C43 C 0.1468(10) 0.3694(6) 0.5800(8) 0.052(3) Uani 1 1 d . . .
H43 H 0.0567 0.3631 0.5273 0.062 Uiso 1 1 calc R A .
C44 C 0.2391(12) 0.4149(6) 0.5628(8) 0.064(3) Uani 1 1 d . A .
H44 H 0.2078 0.4408 0.5028 0.076 Uiso 1 1 calc R . .
C45 C 0.3770(11) 0.4202(5) 0.6367(8) 0.055(3) Uani 1 1 d . . .
H45 H 0.4422 0.4484 0.6248 0.065 Uiso 1 1 calc R A .
C46 C 0.4201(9) 0.3822(4) 0.7321(7) 0.037(2) Uani 1 1 d . A .
H46 H 0.5141 0.3854 0.7810 0.045 Uiso 1 1 calc R . .
C51 C 0.3905(8) 0.2236(4) 0.8308(6) 0.0268(15) Uani 1 1 d . . .
C52 C 0.3403(11) 0.1722(5) 0.8723(9) 0.047(2) Uani 1 1 d . A .
H52 H 0.2875 0.1762 0.9224 0.056 Uiso 1 1 calc R . .
C53 C 0.3690(14) 0.1160(5) 0.8392(10) 0.061(3) Uani 1 1 d . . .
H53 H 0.3427 0.0825 0.8729 0.073 Uiso 1 1 calc R A .
C54 C 0.4369(15) 0.1068(5) 0.7559(10) 0.066(3) Uani 1 1 d . A .
H54 H 0.4450 0.0689 0.7275 0.079 Uiso 1 1 calc R . .
C55 C 0.4929(13) 0.1602(5) 0.7182(9) 0.057(3) Uani 1 1 d . . .
H55 H 0.5484 0.1568 0.6699 0.069 Uiso 1 1 calc R A .
C56 C 0.4647(10) 0.2162(4) 0.7530(7) 0.0335(18) Uani 1 1 d . A .
H56A H 0.4102 0.2383 0.6878 0.040 Uiso 1 1 calc R . .
H56B H 0.5583 0.2363 0.7819 0.040 Uiso 1 1 calc R . .
C61 C -0.0983(7) 0.2699(3) 0.8154(6) 0.0180(12) Uani 1 1 d . . .
C62 C -0.0795(8) 0.2197(4) 0.7560(7) 0.0301(16) Uani 1 1 d . A .
H62 H -0.0136 0.1900 0.7912 0.036 Uiso 1 1 calc R . .
C63 C -0.1568(10) 0.2129(5) 0.6457(7) 0.039(2) Uani 1 1 d . . .
H63 H -0.1416 0.1792 0.6073 0.047 Uiso 1 1 calc R A .
C64 C -0.2568(10) 0.2563(5) 0.5926(7) 0.040(2) Uani 1 1 d . A .
H64 H -0.3102 0.2519 0.5186 0.048 Uiso 1 1 calc R . .
C65 C -0.2754(8) 0.3050(4) 0.6496(6) 0.0294(16) Uani 1 1 d . . .
H65 H -0.3434 0.3341 0.6146 0.035 Uiso 1 1 calc R A .
C66 C -0.1951(7) 0.3129(3) 0.7603(6) 0.0234(15) Uani 1 1 d . A .
H66 H -0.2076 0.3477 0.7969 0.028 Uiso 1 1 calc R . .
C71 C -0.0262(7) 0.2029(3) 1.0108(6) 0.0193(13) Uani 1 1 d . . .
C72 C 0.0819(8) 0.1640(4) 1.0782(7) 0.0306(17) Uani 1 1 d . A .
H72 H 0.1802 0.1740 1.0939 0.037 Uiso 1 1 calc R . .
C73 C 0.0431(9) 0.1111(4) 1.1213(7) 0.0311(17) Uani 1 1 d . . .
H73 H 0.1155 0.0858 1.1641 0.037 Uiso 1 1 calc R A .
C74 C -0.1012(9) 0.0963(4) 1.1010(8) 0.036(2) Uani 1 1 d . A .
H74 H -0.1271 0.0610 1.1298 0.044 Uiso 1 1 calc R . .
C75 C -0.2106(9) 0.1349(4) 1.0357(8) 0.0318(18) Uani 1 1 d . . .
H75 H -0.3089 0.1260 1.0240 0.038 Uiso 1 1 calc R A .
C76 C -0.1712(8) 0.1859(3) 0.9895(7) 0.0254(15) Uani 1 1 d . A .
H76 H -0.2440 0.2095 0.9428 0.030 Uiso 1 1 calc R . .
C81 C 0.0868(8) 0.4291(4) 1.1763(6) 0.0256(15) Uani 1 1 d . . .
C82 C 0.0072(8) 0.4339(4) 1.2498(7) 0.0286(16) Uani 1 1 d . A .
H82 H -0.0235 0.3999 1.2794 0.034 Uiso 1 1 calc R . .
C83 C -0.0263(9) 0.4932(4) 1.2789(8) 0.0347(18) Uani 1 1 d . . .
H83 H -0.0817 0.4987 1.3269 0.042 Uiso 1 1 calc R A .
C84 C 0.0219(12) 0.5397(5) 1.2370(10) 0.050(2) Uani 1 1 d . A .
H84 H -0.0030 0.5778 1.2557 0.060 Uiso 1 1 calc R . .
C85 C 0.1047(12) 0.5363(4) 1.1692(9) 0.046(2) Uani 1 1 d . . .
H85 H 0.1403 0.5710 1.1455 0.055 Uiso 1 1 calc R A .
C86 C 0.1372(9) 0.4789(4) 1.1341(7) 0.0309(17) Uani 1 1 d . A .
H86 H 0.1906 0.4749 1.0844 0.037 Uiso 1 1 calc R . .
C91 C 0.1511(7) 0.3074(4) 1.2537(6) 0.0250(15) Uani 1 1 d . . .
C92 C 0.0545(9) 0.2646(4) 1.2745(7) 0.0321(18) Uani 1 1 d . A .
H92 H -0.0338 0.2570 1.2205 0.039 Uiso 1 1 calc R . .
C93 C 0.0874(10) 0.2340(5) 1.3719(8) 0.046(2) Uani 1 1 d . . .
H93 H 0.0223 0.2061 1.3850 0.055 Uiso 1 1 calc R A .
C94 C 0.2220(10) 0.2457(5) 1.4518(7) 0.042(2) Uani 1 1 d . A .
H94 H 0.2445 0.2264 1.5198 0.051 Uiso 1 1 calc R . .
C95 C 0.3198(10) 0.2847(5) 1.4316(7) 0.044(2) Uani 1 1 d . . .
H95 H 0.4091 0.2915 1.4849 0.053 Uiso 1 1 calc R A .
C96 C 0.2865(7) 0.3140(4) 1.3320(6) 0.0331(19) Uani 1 1 d . A .
H96 H 0.3562 0.3388 1.3169 0.040 Uiso 1 1 calc R . .
Cl2 Cl -0.2485(4) 0.47862(15) 0.6784(3) 0.0584(8) Uani 0.75 1 d PD B 1
Cl3 Cl -0.1046(6) 0.5502(2) 0.5556(4) 0.0900(14) Uani 0.75 1 d PD B 1
C1S C -0.0817(15) 0.4936(6) 0.6551(11) 0.064(4) Uani 0.75 1 d PD B 1
H1SA H -0.0453 0.4574 0.6299 0.077 Uiso 0.75 1 calc PR B 1
H1SB H -0.0105 0.5064 0.7233 0.077 Uiso 0.75 1 calc PR B 1
Cl2A Cl 0.738(2) 0.1491(9) 1.3366(16) 0.093(4) Uiso 0.25 1 d P C 2
Cl3A Cl 0.534(2) 0.1209(10) 1.4277(17) 0.093(4) Uiso 0.25 1 d P C 2
C1C C 0.567(7) 0.154(3) 1.348(6) 0.093(4) Uiso 0.25 1 d P C 2
H1CA H 0.5487 0.1960 1.3608 0.111 Uiso 0.25 1 calc PR C 2
H1CB H 0.4985 0.1429 1.2776 0.111 Uiso 0.25 1 calc PR C 2


_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 Cl1 2.558(2) . ?
Ru1 Cl1A 2.576(4) . ?
Ru1 P1 2.3383(18) . ?
Ru1 P2 2.3145(18) . ?
Ru1 P3 2.3476(18) . ?
Ru1 P4 2.3468(18) . ?
Ru1 C1 2.014(9) . ?
Ru1 C1A 1.74(3) . ?
P1 C10 1.825(8) . ?
P1 C21 1.831(7) . ?
P1 C31 1.859(8) . ?
P2 C10 1.866(6) . ?
P2 C41 1.814(7) . ?
P2 C51 1.801(9) . ?
P3 C11 1.859(8) . ?
P3 C61 1.813(7) . ?
P3 C71 1.815(7) . ?
P4 C11 1.842(6) . ?
P4 C81 1.855(8) . ?
P4 C91 1.824(7) . ?
O1 C6 1.400(14) . ?
O1 C9 1.293(14) . ?
O1A C6A 1.39(3) . ?
O1A C9A 1.51(3) . ?
C1 C2 1.151(14) . ?
C1A C2A 1.45(4) . ?
C2 C3 1.445(14) . ?
C2A C3A 1.34(4) . ?
C3 C4 1.418(13) . ?
C3 C8 1.390(13) . ?
C3A C4A 1.34(3) . ?
C3A C8A 1.42(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.418(17) . ?
C4A H4A 0.9300 . ?
C4A C5A 1.51(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.349(15) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.13(3) . ?
C6 C7 1.470(17) . ?
C6A C7A 1.55(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.470(19) . ?
C7A H7A 0.9300 . ?
C7A C8A 1.28(3) . ?
C8 H8 0.9300 . ?
C8A H8A 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9A H9AA 0.9600 . ?
C9A H9AB 0.9600 . ?
C9A H9AC 0.9600 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 C22 1.372(12) . ?
C21 C26 1.413(11) . ?
C22 H22 0.9300 . ?
C22 C23 1.393(12) . ?
C23 H23 0.9300 . ?
C23 C24 1.391(12) . ?
C24 H24 0.9300 . ?
C24 C25 1.415(12) . ?
C25 H25 0.9300 . ?
C25 C26 1.378(10) . ?
C26 H26 0.9300 . ?
C31 C32 1.395(9) . ?
C31 C36 1.353(10) . ?
C32 H32 0.9300 . ?
C32 C33 1.390(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(13) . ?
C34 H34 0.9300 . ?
C34 C35 1.394(12) . ?
C35 H35 0.9300 . ?
C35 C36 1.373(11) . ?
C36 H36 0.9300 . ?
C41 C42 1.412(9) . ?
C41 C46 1.353(10) . ?
C42 H42 0.9300 . ?
C42 C43 1.389(13) . ?
C43 H43 0.9300 . ?
C43 C44 1.403(17) . ?
C44 H44 0.9300 . ?
C44 C45 1.376(13) . ?
C45 H45 0.9300 . ?
C45 C46 1.432(12) . ?
C46 H46 0.9300 . ?
C51 C52 1.404(13) . ?
C51 C56 1.391(10) . ?
C52 H52 0.9300 . ?
C52 C53 1.372(16) . ?
C53 H53 0.9300 . ?
C53 C54 1.416(15) . ?
C54 H54 0.9300 . ?
C54 C55 1.443(15) . ?
C55 H55 0.9300 . ?
C55 C56 1.375(14) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C61 C62 1.390(10) . ?
C61 C66 1.367(9) . ?
C62 H62 0.9300 . ?
C62 C63 1.382(11) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(13) . ?
C64 H64 0.9300 . ?
C64 C65 1.344(13) . ?
C65 H65 0.9300 . ?
C65 C66 1.396(10) . ?
C66 H66 0.9300 . ?
C71 C72 1.420(11) . ?
C71 C76 1.386(9) . ?
C72 H72 0.9300 . ?
C72 C73 1.394(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.369(12) . ?
C74 H74 0.9300 . ?
C74 C75 1.414(11) . ?
C75 H75 0.9300 . ?
C75 C76 1.380(10) . ?
C76 H76 0.9300 . ?
C81 C82 1.378(10) . ?
C81 C86 1.379(11) . ?
C82 H82 0.9300 . ?
C82 C83 1.433(11) . ?
C83 H83 0.9300 . ?
C83 C84 1.309(13) . ?
C84 H84 0.9300 . ?
C84 C85 1.339(14) . ?
C85 H85 0.9300 . ?
C85 C86 1.417(13) . ?
C86 H86 0.9300 . ?
C91 C92 1.408(10) . ?
C91 C96 1.384(9) . ?
C92 H92 0.9300 . ?
C92 C93 1.363(12) . ?
C93 H93 0.9300 . ?
C93 C94 1.405(14) . ?
C94 H94 0.9300 . ?
C94 C95 1.357(14) . ?
C95 H95 0.9300 . ?
C95 C96 1.373(12) . ?
C96 H96 0.9300 . ?
Cl2 C1S 1.744(10) . ?
Cl3 C1S 1.748(10) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl2A C1C 1.69(6) . ?
Cl3A C1C 1.37(6) . ?
C1C H1CA 0.9700 . ?
C1C H1CB 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl1A 177.8(2) . . ?
P1 Ru1 Cl1 97.76(7) . . ?
P1 Ru1 Cl1A 82.60(17) . . ?
P1 Ru1 P3 179.05(9) . . ?
P1 Ru1 P4 109.31(7) . . ?
P2 Ru1 Cl1 95.29(7) . . ?
P2 Ru1 Cl1A 82.76(17) . . ?
P2 Ru1 P1 70.82(6) . . ?
P2 Ru1 P3 108.73(7) . . ?
P2 Ru1 P4 179.88(10) . . ?
P3 Ru1 Cl1 83.10(7) . . ?
P3 Ru1 Cl1A 96.53(17) . . ?
P4 Ru1 Cl1 84.69(7) . . ?
P4 Ru1 Cl1A 97.26(17) . . ?
P4 Ru1 P3 71.15(7) . . ?
C1 Ru1 Cl1 174.7(2) . . ?
C1 Ru1 Cl1A 7.5(3) . . ?
C1 Ru1 P1 80.8(2) . . ?
C1 Ru1 P2 89.0(2) . . ?
C1 Ru1 P3 98.4(2) . . ?
C1 Ru1 P4 91.0(2) . . ?
C1A Ru1 Cl1 6.8(8) . . ?
C1A Ru1 Cl1A 171.3(8) . . ?
C1A Ru1 P1 102.1(8) . . ?
C1A Ru1 P2 91.8(8) . . ?
C1A Ru1 P3 78.8(8) . . ?
C1A Ru1 P4 88.2(8) . . ?
C1A Ru1 C1 177.1(8) . . ?
C10 P1 Ru1 93.6(2) . . ?
C10 P1 C21 111.3(3) . . ?
C10 P1 C31 100.7(3) . . ?
C21 P1 Ru1 121.0(2) . . ?
C21 P1 C31 99.4(4) . . ?
C31 P1 Ru1 128.3(2) . . ?
C10 P2 Ru1 93.2(2) . . ?
C41 P2 Ru1 117.3(2) . . ?
C41 P2 C10 107.9(3) . . ?
C51 P2 Ru1 128.6(3) . . ?
C51 P2 C10 105.2(4) . . ?
C51 P2 C41 102.1(3) . . ?
C11 P3 Ru1 92.4(2) . . ?
C61 P3 Ru1 120.2(2) . . ?
C61 P3 C11 110.5(3) . . ?
C61 P3 C71 101.0(3) . . ?
C71 P3 Ru1 128.6(2) . . ?
C71 P3 C11 101.2(4) . . ?
C11 P4 Ru1 92.86(19) . . ?
C11 P4 C81 105.5(4) . . ?
C81 P4 Ru1 128.7(2) . . ?
C91 P4 Ru1 117.4(2) . . ?
C91 P4 C11 106.2(4) . . ?
C91 P4 C81 103.0(3) . . ?
C9 O1 C6 116.4(9) . . ?
C6A O1A C9A 125.4(17) . . ?
C2 C1 Ru1 177.8(8) . . ?
C2A C1A Ru1 174.6(19) . . ?
C1 C2 C3 169.1(10) . . ?
C3A C2A C1A 176(2) . . ?
C4 C3 C2 122.1(9) . . ?
C8 C3 C2 119.5(8) . . ?
C8 C3 C4 118.4(9) . . ?
C2A C3A C8A 118(2) . . ?
C4A C3A C2A 125(2) . . ?
C4A C3A C8A 117(2) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.4(9) . . ?
C5 C4 H4 120.8 . . ?
C3A C4A H4A 120.6 . . ?
C3A C4A C5A 119(2) . . ?
C5A C4A H4A 120.6 . . ?
C4 C5 H5 118.8 . . ?
C6 C5 C4 122.5(11) . . ?
C6 C5 H5 118.8 . . ?
C4A C5A H5A 118.4 . . ?
C6A C5A C4A 123(2) . . ?
C6A C5A H5A 118.4 . . ?
O1 C6 C7 119.1(11) . . ?
C5 C6 O1 117.3(10) . . ?
C5 C6 C7 123.6(12) . . ?
O1A C6A C7A 117.0(19) . . ?
C5A C6A O1A 123(2) . . ?
C5A C6A C7A 120(2) . . ?
C6 C7 H7 124.7 . . ?
C8 C7 C6 110.7(12) . . ?
C8 C7 H7 124.7 . . ?
C6A C7A H7A 121.3 . . ?
C8A C7A C6A 117(2) . . ?
C8A C7A H7A 121.3 . . ?
C3 C8 C7 125.4(10) . . ?
C3 C8 H8 117.3 . . ?
C7 C8 H8 117.3 . . ?
C3A C8A H8A 118.5 . . ?
C7A C8A C3A 123(2) . . ?
C7A C8A H8A 118.5 . . ?
O1A C9A H9AA 106.3 . . ?
O1A C9A H9AB 109.5 . . ?
O1A C9A H9AC 112.6 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
P1 C10 P2 93.8(3) . . ?
P1 C10 H10A 113.0 . . ?
P1 C10 H10B 113.0 . . ?
P2 C10 H10A 113.0 . . ?
P2 C10 H10B 113.0 . . ?
H10A C10 H10B 110.4 . . ?
P3 C11 H11A 112.7 . . ?
P3 C11 H11B 112.7 . . ?
P4 C11 P3 95.1(3) . . ?
P4 C11 H11A 112.7 . . ?
P4 C11 H11B 112.7 . . ?
H11A C11 H11B 110.2 . . ?
C22 C21 P1 117.2(6) . . ?
C22 C21 C26 121.1(7) . . ?
C26 C21 P1 121.5(6) . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.9(8) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(8) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(7) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.3 . . ?
C26 C25 C24 119.5(7) . . ?
C26 C25 H25 120.3 . . ?
C21 C26 H26 120.3 . . ?
C25 C26 C21 119.4(7) . . ?
C25 C26 H26 120.3 . . ?
C32 C31 P1 115.5(6) . . ?
C36 C31 P1 121.8(6) . . ?
C36 C31 C32 122.1(7) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.5 . . ?
C32 C33 H33 120.4 . . ?
C34 C33 C32 119.1(7) . . ?
C34 C33 H33 120.4 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.1(8) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(7) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 119.1(7) . . ?
C31 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C42 C41 P2 116.2(5) . . ?
C46 C41 P2 124.1(6) . . ?
C46 C41 C42 119.6(7) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.3(8) . . ?
C43 C42 H42 120.4 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.5(9) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.4(9) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0(9) . . ?
C46 C45 H45 120.0 . . ?
C41 C46 C45 120.8(7) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C52 C51 P2 121.2(6) . . ?
C56 C51 P2 120.2(6) . . ?
C56 C51 C52 118.6(8) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(8) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 118.6 . . ?
C52 C53 C54 122.7(9) . . ?
C54 C53 H53 118.6 . . ?
C53 C54 H54 122.2 . . ?
C53 C54 C55 115.6(10) . . ?
C55 C54 H54 122.2 . . ?
C54 C55 H55 119.8 . . ?
C56 C55 C54 120.5(9) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56A 106.8 . . ?
C51 C56 H56B 106.8 . . ?
C55 C56 C51 121.9(8) . . ?
C55 C56 H56A 106.8 . . ?
C55 C56 H56B 106.8 . . ?
H56A C56 H56B 106.7 . . ?
C62 C61 P3 116.4(5) . . ?
C66 C61 P3 126.1(5) . . ?
C66 C61 C62 117.5(7) . . ?
C61 C62 H62 119.3 . . ?
C63 C62 C61 121.4(8) . . ?
C63 C62 H62 119.3 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.0(9) . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.6 . . ?
C65 C64 C63 118.9(8) . . ?
C65 C64 H64 120.6 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.5(8) . . ?
C66 C65 H65 119.3 . . ?
C61 C66 C65 120.8(7) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C72 C71 P3 123.4(5) . . ?
C76 C71 P3 119.3(5) . . ?
C76 C71 C72 117.2(7) . . ?
C71 C72 H72 119.4 . . ?
C73 C72 C71 121.2(7) . . ?
C73 C72 H72 119.4 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.2(8) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.2 . . ?
C73 C74 C75 119.5(8) . . ?
C75 C74 H74 120.2 . . ?
C74 C75 H75 120.1 . . ?
C76 C75 C74 119.9(7) . . ?
C76 C75 H75 120.1 . . ?
C71 C76 H76 119.1 . . ?
C75 C76 C71 121.9(7) . . ?
C75 C76 H76 119.1 . . ?
C82 C81 P4 117.8(6) . . ?
C82 C81 C86 122.2(8) . . ?
C86 C81 P4 119.9(6) . . ?
C81 C82 H82 121.3 . . ?
C81 C82 C83 117.3(8) . . ?
C83 C82 H82 121.3 . . ?
C82 C83 H83 120.4 . . ?
C84 C83 C82 119.2(8) . . ?
C84 C83 H83 120.4 . . ?
C83 C84 H84 117.7 . . ?
C83 C84 C85 124.6(10) . . ?
C85 C84 H84 117.7 . . ?
C84 C85 H85 120.6 . . ?
C84 C85 C86 118.9(9) . . ?
C86 C85 H85 120.6 . . ?
C81 C86 C85 117.6(7) . . ?
C81 C86 H86 121.2 . . ?
C85 C86 H86 121.2 . . ?
C92 C91 P4 125.7(6) . . ?
C96 C91 P4 116.6(6) . . ?
C96 C91 C92 117.6(7) . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.5(8) . . ?
C93 C92 H92 119.2 . . ?
C92 C93 H93 120.8 . . ?
C92 C93 C94 118.3(9) . . ?
C94 C93 H93 120.8 . . ?
C93 C94 H94 119.4 . . ?
C95 C94 C93 121.1(8) . . ?
C95 C94 H94 119.4 . . ?
C94 C95 H95 120.1 . . ?
C94 C95 C96 119.7(8) . . ?
C96 C95 H95 120.1 . . ?
C91 C96 H96 119.3 . . ?
C95 C96 C91 121.3(7) . . ?
C95 C96 H96 119.3 . . ?
Cl2 C1S Cl3 109.8(8) . . ?
Cl2 C1S H1SA 109.7 . . ?
Cl2 C1S H1SB 109.7 . . ?
Cl3 C1S H1SA 109.7 . . ?
Cl3 C1S H1SB 109.7 . . ?
H1SA C1S H1SB 108.2 . . ?
Cl2A C1C H1CA 107.7 . . ?
Cl2A C1C H1CB 107.7 . . ?
Cl3A C1C Cl2A 119(5) . . ?
Cl3A C1C H1CA 107.7 . . ?
Cl3A C1C H1CB 107.7 . . ?
H1CA C1C H1CB 107.1 . . ?

# start Validation Reply Form
_vrf_PLAT113_2f_13srv112         
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New Space group.      P21/c Check 
RESPONSE: The refinement of the structure in the centrosymmetric space group
P21/a results in high R1 = 15.5%. Apparently, the non-equal contribution of
the disordered moieties (0.75:0.25) is real and breaks the possible
higher symmetry.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_3b_13srv102
_database_code_depnum_ccdc_archive 'CCDC 1426050'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2013-03-20
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Mar 13 2013 19:31:35, GUI svn.r4414)
;




_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C70 H58 O4 P4 Ru, C H Cl3'
_chemical_formula_sum            'C71 H59 Cl3 O4 P4 Ru'
_chemical_formula_weight         1307.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.7726(15)
_cell_length_b                   13.9939(12)
_cell_length_c                   25.218(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.388(3)
_cell_angle_gamma                90.00
_cell_volume                     6075.1(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3137
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.43
_cell_measurement_theta_min      2.17
_exptl_absorpt_coefficient_mu    0.546
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.430
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (20 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.2025
_diffrn_reflns_av_unetI/netI     0.1540
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34789
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.67
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           10.0
_diffrn_source_power             0.3
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           30.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3694
_reflns_number_total             7324
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.973
_refine_diff_density_min         -1.040
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.914
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         7324
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.1402
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1614
_refine_ls_wR_factor_ref         0.1935
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl4-C1S \\sim Cl3-C1S \\sim Cl5-C1S \\sim Cl1-C1S \\sim Cl2-C1S
 with sigma of 0.01
3. Others
 Fixed Sof: Cl1(0.5) Cl2(0.25) Cl3(0.25) Cl4(0.25) Cl5(0.25) C1S(0.5) H1S(0.5)
4.a Everything fixed:
 H1S
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C7(H7), C8(H8), C22(H22), C23(H23), C24(H24), C25(H25),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C42(H42), C43(H43),
  C44(H44), C45(H45), C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56)
4.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.7500 0.7500 0.5000 0.02792(17) Uani 1 2 d S . .
P1 P 0.79270(8) 0.90598(9) 0.52164(5) 0.0289(3) Uani 1 1 d . . .
P2 P 0.70396(8) 0.80331(9) 0.57496(5) 0.0296(3) Uani 1 1 d . . .
O12 O 0.2760(3) 0.9456(4) 0.2543(2) 0.0746(15) Uani 1 1 d . . .
O17 O 0.2220(3) 0.9034(4) 0.3223(2) 0.0767(15) Uani 1 1 d . . .
C1 C 0.6444(3) 0.8096(4) 0.4581(2) 0.0333(12) Uani 1 1 d . . .
C2 C 0.5849(4) 0.8409(4) 0.4362(2) 0.0417(13) Uani 1 1 d . . .
C3 C 0.5082(3) 0.8687(4) 0.4038(2) 0.0410(13) Uani 1 1 d . . .
C4 C 0.4422(3) 0.8497(4) 0.4226(2) 0.0446(14) Uani 1 1 d . . .
H4 H 0.4472 0.8228 0.4571 0.054 Uiso 1 1 calc R . .
C5 C 0.3702(4) 0.8707(4) 0.3905(3) 0.0481(15) Uani 1 1 d . . .
H5 H 0.3268 0.8585 0.4039 0.058 Uiso 1 1 calc R . .
C6 C 0.3596(4) 0.9093(4) 0.3390(3) 0.0504(16) Uani 1 1 d . . .
C7 C 0.4257(4) 0.9305(4) 0.3204(3) 0.0536(16) Uani 1 1 d . . .
H7 H 0.4201 0.9580 0.2860 0.064 Uiso 1 1 calc R . .
C8 C 0.4977(4) 0.9112(4) 0.3519(2) 0.0490(15) Uani 1 1 d . . .
H8 H 0.5409 0.9264 0.3391 0.059 Uiso 1 1 calc R . .
C9 C 0.2798(5) 0.9187(6) 0.3060(4) 0.076(2) Uani 1 1 d . . .
C10 C 0.1924(6) 0.9383(7) 0.2244(4) 0.132(5) Uani 1 1 d . . .
H10A H 0.1829 0.9774 0.1921 0.198 Uiso 1 1 calc R . .
H10B H 0.1606 0.9599 0.2477 0.198 Uiso 1 1 calc R . .
H10C H 0.1801 0.8730 0.2142 0.198 Uiso 1 1 calc R . .
C11 C 0.7212(3) 0.9299(4) 0.5619(2) 0.0347(12) Uani 1 1 d . . .
H11A H 0.7432 0.9653 0.5953 0.042 Uiso 1 1 calc R . .
H11B H 0.6750 0.9618 0.5408 0.042 Uiso 1 1 calc R . .
C21 C 0.8886(3) 0.9269(3) 0.5667(2) 0.0333(11) Uani 1 1 d . . .
C22 C 0.9017(4) 0.9520(5) 0.6213(2) 0.062(2) Uani 1 1 d . . .
H22 H 0.8602 0.9651 0.6364 0.074 Uiso 1 1 calc R . .
C23 C 0.9783(5) 0.9575(7) 0.6537(3) 0.083(3) Uani 1 1 d . . .
H23 H 0.9875 0.9728 0.6906 0.100 Uiso 1 1 calc R . .
C24 C 1.0382(5) 0.9406(5) 0.6314(3) 0.071(2) Uani 1 1 d . . .
H24 H 1.0886 0.9442 0.6534 0.086 Uiso 1 1 calc R . .
C25 C 1.0274(4) 0.9185(5) 0.5780(4) 0.071(2) Uani 1 1 d . . .
H25 H 1.0695 0.9083 0.5630 0.085 Uiso 1 1 calc R . .
C26 C 0.9520(3) 0.9111(5) 0.5458(3) 0.0589(18) Uani 1 1 d . . .
H26 H 0.9441 0.8951 0.5090 0.071 Uiso 1 1 calc R . .
C31 C 0.7803(3) 1.0053(4) 0.4729(2) 0.0296(11) Uani 1 1 d . . .
C32 C 0.7997(3) 1.0974(4) 0.4905(2) 0.0387(13) Uani 1 1 d . . .
H32 H 0.8217 1.1091 0.5274 0.046 Uiso 1 1 calc R . .
C33 C 0.7866(3) 1.1727(4) 0.4537(2) 0.0433(14) Uani 1 1 d . . .
H33 H 0.8007 1.2345 0.4657 0.052 Uiso 1 1 calc R . .
C34 C 0.7527(3) 1.1558(4) 0.3992(2) 0.0426(13) Uani 1 1 d . . .
H34 H 0.7434 1.2061 0.3743 0.051 Uiso 1 1 calc R . .
C35 C 0.7329(4) 1.0651(5) 0.3820(2) 0.0555(17) Uani 1 1 d . . .
H35 H 0.7098 1.0540 0.3452 0.067 Uiso 1 1 calc R . .
C36 C 0.7461(4) 0.9890(4) 0.4178(2) 0.0458(14) Uani 1 1 d . . .
H36 H 0.7322 0.9274 0.4053 0.055 Uiso 1 1 calc R . .
C41 C 0.7545(3) 0.7891(4) 0.6477(2) 0.0358(12) Uani 1 1 d . . .
C42 C 0.8285(3) 0.7538(4) 0.6623(2) 0.0450(13) Uani 1 1 d . . .
H42 H 0.8513 0.7310 0.6354 0.054 Uiso 1 1 calc R . .
C43 C 0.8700(4) 0.7516(5) 0.7165(2) 0.0565(16) Uani 1 1 d . . .
H43 H 0.9202 0.7272 0.7257 0.068 Uiso 1 1 calc R . .
C44 C 0.8372(4) 0.7854(4) 0.7566(2) 0.0546(17) Uani 1 1 d . . .
H44 H 0.8655 0.7848 0.7930 0.065 Uiso 1 1 calc R . .
C45 C 0.7626(5) 0.8201(4) 0.7431(2) 0.0587(19) Uani 1 1 d . . .
H45 H 0.7399 0.8420 0.7703 0.070 Uiso 1 1 calc R . .
C46 C 0.7211(4) 0.8225(4) 0.6885(2) 0.0490(15) Uani 1 1 d . . .
H46 H 0.6707 0.8465 0.6793 0.059 Uiso 1 1 calc R . .
C51 C 0.6026(3) 0.7936(4) 0.5773(2) 0.0351(12) Uani 1 1 d . . .
C52 C 0.5530(3) 0.8710(4) 0.5725(2) 0.0421(14) Uani 1 1 d . . .
H52 H 0.5710 0.9318 0.5673 0.051 Uiso 1 1 calc R . .
C53 C 0.4760(3) 0.8590(5) 0.5754(3) 0.0512(16) Uani 1 1 d . . .
H53 H 0.4433 0.9116 0.5727 0.061 Uiso 1 1 calc R . .
C54 C 0.4490(4) 0.7685(5) 0.5824(3) 0.0536(17) Uani 1 1 d . . .
H54 H 0.3976 0.7599 0.5838 0.064 Uiso 1 1 calc R . .
C55 C 0.4977(3) 0.6918(5) 0.5874(3) 0.0511(16) Uani 1 1 d . . .
H55 H 0.4792 0.6311 0.5921 0.061 Uiso 1 1 calc R . .
C56 C 0.5741(3) 0.7033(4) 0.5853(2) 0.0424(13) Uani 1 1 d . . .
H56 H 0.6068 0.6505 0.5894 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.9215(3) 1.2166(4) 0.7192(2) 0.0975(15) Uiso 0.50 1 d PD . .
Cl2 Cl 0.9637(10) 1.1763(9) 0.7325(8) 0.184(7) Uiso 0.25 1 d PD . .
Cl3 Cl 0.9325(6) 1.3739(8) 0.7170(5) 0.109(4) Uiso 0.25 1 d PD . .
Cl4 Cl 0.9791(7) 1.3867(7) 0.7624(5) 0.113(4) Uiso 0.25 1 d PD . .
Cl5 Cl 0.9140(5) 1.3271(11) 0.7238(6) 0.129(5) Uiso 0.25 1 d PD . .
C1S C 1.0054(9) 1.2872(6) 0.7282(6) 0.081(5) Uiso 0.50 1 d PD . .
H1S H 1.0437 1.2912 0.6994 0.050 Uiso 0.50 1 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
Ru1 P1 2.3307(13) 7_666 ?
Ru1 P1 2.3307(13) . ?
Ru1 P2 2.3597(12) 7_666 ?
Ru1 P2 2.3598(12) . ?
Ru1 C1 2.085(6) 7_666 ?
Ru1 C1 2.085(6) . ?
P1 C11 1.844(5) . ?
P1 C21 1.822(5) . ?
P1 C31 1.832(5) . ?
P2 C11 1.841(5) . ?
P2 C41 1.842(5) . ?
P2 C51 1.822(5) . ?
O12 C9 1.344(10) . ?
O12 C10 1.493(10) . ?
O17 C9 1.217(10) . ?
C1 C2 1.150(7) . ?
C2 C3 1.457(8) . ?
C3 C4 1.397(8) . ?
C3 C8 1.407(8) . ?
C4 H4 0.9300 . ?
C4 C5 1.366(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.375(9) . ?
C6 C7 1.400(9) . ?
C6 C9 1.461(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.356(8) . ?
C8 H8 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 C22 1.383(8) . ?
C21 C26 1.377(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.405(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.344(11) . ?
C24 H24 0.9300 . ?
C24 C25 1.348(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.387(9) . ?
C26 H26 0.9300 . ?
C31 C32 1.380(7) . ?
C31 C36 1.389(7) . ?
C32 H32 0.9300 . ?
C32 C33 1.385(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.378(8) . ?
C34 H34 0.9300 . ?
C34 C35 1.360(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.378(8) . ?
C36 H36 0.9300 . ?
C41 C42 1.366(8) . ?
C41 C46 1.391(8) . ?
C42 H42 0.9300 . ?
C42 C43 1.382(8) . ?
C43 H43 0.9300 . ?
C43 C44 1.371(9) . ?
C44 H44 0.9300 . ?
C44 C45 1.374(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(8) . ?
C46 H46 0.9300 . ?
C51 C52 1.382(8) . ?
C51 C56 1.395(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.398(8) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(9) . ?
C54 H54 0.9300 . ?
C54 C55 1.366(9) . ?
C55 H55 0.9300 . ?
C55 C56 1.381(8) . ?
C56 H56 0.9300 . ?
Cl1 Cl2 2.175(18) 2_756 ?
Cl1 Cl2 0.932(17) . ?
Cl1 Cl3 2.212(13) . ?
Cl1 Cl5 1.560(15) . ?
Cl1 C1S 1.757(13) . ?
Cl1 C1S 1.889(14) 2_756 ?
Cl2 Cl1 2.175(18) 2_756 ?
Cl2 Cl2 1.37(3) 2_756 ?
Cl2 Cl5 2.28(2) . ?
Cl2 C1S 1.735(13) . ?
Cl2 C1S 1.849(15) 2_756 ?
Cl3 Cl4 1.537(18) 2_756 ?
Cl3 Cl4 1.248(15) . ?
Cl3 Cl5 0.770(16) . ?
Cl3 C1S 1.960(15) 2_756 ?
Cl3 C1S 1.746(13) . ?
Cl4 Cl3 1.537(18) 2_756 ?
Cl4 Cl4 1.082(19) 2_756 ?
Cl4 Cl5 2.023(17) 2_756 ?
Cl4 Cl5 1.556(18) . ?
Cl4 C1S 1.428(10) 2_756 ?
Cl4 C1S 1.761(12) . ?
Cl5 Cl4 2.023(17) 2_756 ?
Cl5 C1S 1.695(14) . ?
Cl5 C1S 1.722(18) 2_756 ?
C1S Cl1 1.889(14) 2_756 ?
C1S Cl2 1.849(15) 2_756 ?
C1S Cl3 1.960(15) 2_756 ?
C1S Cl4 1.428(10) 2_756 ?
C1S Cl5 1.722(18) 2_756 ?
C1S C1S 1.16(3) 2_756 ?
C1S H1S 1.1128 . ?

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
P1 Ru1 P1 179.998(1) . 7_666 ?
P1 Ru1 P2 109.03(4) . 7_666 ?
P1 Ru1 P2 70.97(4) 7_666 7_666 ?
P1 Ru1 P2 70.97(4) . . ?
P1 Ru1 P2 109.03(4) 7_666 . ?
P2 Ru1 P2 180.0 7_666 . ?
C1 Ru1 P1 86.78(14) . . ?
C1 Ru1 P1 86.78(14) 7_666 7_666 ?
C1 Ru1 P1 93.22(14) . 7_666 ?
C1 Ru1 P1 93.22(14) 7_666 . ?
C1 Ru1 P2 80.29(13) . . ?
C1 Ru1 P2 80.29(13) 7_666 7_666 ?
C1 Ru1 P2 99.71(13) . 7_666 ?
C1 Ru1 P2 99.71(13) 7_666 . ?
C1 Ru1 C1 179.998(1) 7_666 . ?
C11 P1 Ru1 94.03(16) . . ?
C21 P1 Ru1 119.76(16) . . ?
C21 P1 C11 107.0(2) . . ?
C21 P1 C31 103.6(2) . . ?
C31 P1 Ru1 125.13(17) . . ?
C31 P1 C11 104.3(2) . . ?
C11 P2 Ru1 93.16(16) . . ?
C11 P2 C41 102.7(2) . . ?
C41 P2 Ru1 125.67(19) . . ?
C51 P2 Ru1 122.99(16) . . ?
C51 P2 C11 106.7(3) . . ?
C51 P2 C41 101.6(2) . . ?
C9 O12 C10 105.9(7) . . ?
C2 C1 Ru1 177.7(5) . . ?
C1 C2 C3 172.0(6) . . ?
C4 C3 C2 120.5(5) . . ?
C4 C3 C8 117.9(6) . . ?
C8 C3 C2 121.6(5) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(6) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C6 122.2(6) . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C7 118.1(6) . . ?
C5 C6 C9 117.3(7) . . ?
C7 C6 C9 124.5(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.6(6) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.4 . . ?
C7 C8 C3 121.2(6) . . ?
C7 C8 H8 119.4 . . ?
O12 C9 C6 112.7(8) . . ?
O17 C9 O12 122.2(8) . . ?
O17 C9 C6 125.1(8) . . ?
O12 C10 H10A 109.5 . . ?
O12 C10 H10B 109.5 . . ?
O12 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
P1 C11 H11A 112.7 . . ?
P1 C11 H11B 112.7 . . ?
P2 C11 P1 95.3(2) . . ?
P2 C11 H11A 112.7 . . ?
P2 C11 H11B 112.7 . . ?
H11A C11 H11B 110.2 . . ?
C22 C21 P1 124.2(5) . . ?
C26 C21 P1 117.6(4) . . ?
C26 C21 C22 118.1(5) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(7) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.1(7) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.8(7) . . ?
C25 C24 H24 119.1 . . ?
C24 C25 H25 120.7 . . ?
C24 C25 C26 118.7(7) . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 121.8(6) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C32 C31 P1 121.0(4) . . ?
C32 C31 C36 119.1(5) . . ?
C36 C31 P1 119.8(4) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(5) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(5) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(6) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 H36 120.3 . . ?
C35 C36 C31 119.3(5) . . ?
C35 C36 H36 120.3 . . ?
C42 C41 P2 120.4(4) . . ?
C42 C41 C46 118.8(5) . . ?
C46 C41 P2 120.5(5) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.1(6) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(6) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(6) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(6) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.4(6) . . ?
C45 C46 H46 119.8 . . ?
C52 C51 P2 123.6(4) . . ?
C52 C51 C56 118.4(5) . . ?
C56 C51 P2 118.0(4) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.8(6) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.6(6) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(6) . . ?
C56 C55 H55 119.6 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(6) . . ?
C55 C56 H56 119.8 . . ?
Cl2 Cl1 Cl2 23.3(9) . 2_756 ?
Cl2 Cl1 Cl3 101.3(5) 2_756 . ?
Cl2 Cl1 Cl3 122.8(8) . . ?
Cl2 Cl1 Cl5 130.4(9) . . ?
Cl2 Cl1 C1S 73.2(6) . . ?
Cl2 Cl1 C1S 73.2(10) . 2_756 ?
Cl5 Cl1 Cl2 107.5(6) . 2_756 ?
Cl5 Cl1 Cl3 12.7(5) . . ?
Cl5 Cl1 C1S 59.0(5) . 2_756 ?
Cl5 Cl1 C1S 61.1(4) . . ?
C1S Cl1 Cl2 54.9(6) . 2_756 ?
C1S Cl1 Cl2 49.9(5) 2_756 2_756 ?
C1S Cl1 Cl3 56.4(4) 2_756 . ?
C1S Cl1 Cl3 50.6(4) . . ?
C1S Cl1 C1S 37.0(9) . 2_756 ?
Cl1 Cl2 Cl1 127.2(11) . 2_756 ?
Cl1 Cl2 Cl2 141.0(13) . 2_756 ?
Cl1 Cl2 Cl5 95.8(6) 2_756 . ?
Cl1 Cl2 Cl5 31.4(7) . . ?
Cl1 Cl2 C1S 75.8(7) . . ?
Cl1 Cl2 C1S 77.9(12) . 2_756 ?
Cl2 Cl2 Cl1 15.6(6) 2_756 2_756 ?
Cl2 Cl2 Cl5 110.0(6) 2_756 . ?
Cl2 Cl2 C1S 63.2(8) 2_756 2_756 ?
Cl2 Cl2 C1S 72.0(10) 2_756 . ?
C1S Cl2 Cl1 56.4(7) . 2_756 ?
C1S Cl2 Cl1 51.0(5) 2_756 2_756 ?
C1S Cl2 Cl5 48.0(7) 2_756 . ?
C1S Cl2 Cl5 47.6(6) . . ?
C1S Cl2 C1S 37.7(9) . 2_756 ?
Cl4 Cl3 Cl1 99.4(7) . . ?
Cl4 Cl3 Cl1 101.4(5) 2_756 . ?
Cl4 Cl3 Cl4 44.2(9) . 2_756 ?
Cl4 Cl3 C1S 46.6(7) . 2_756 ?
Cl4 Cl3 C1S 59.0(7) 2_756 2_756 ?
Cl4 Cl3 C1S 51.1(5) 2_756 . ?
Cl4 Cl3 C1S 69.8(5) . . ?
Cl5 Cl3 Cl1 26.3(9) . . ?
Cl5 Cl3 Cl4 98.0(17) . . ?
Cl5 Cl3 Cl4 118.7(12) . 2_756 ?
Cl5 Cl3 C1S 73.4(7) . . ?
Cl5 Cl3 C1S 60.9(12) . 2_756 ?
C1S Cl3 Cl1 53.4(4) 2_756 . ?
C1S Cl3 Cl1 51.0(4) . . ?
C1S Cl3 C1S 36.0(9) . 2_756 ?
Cl3 Cl4 Cl3 133.1(8) . 2_756 ?
Cl3 Cl4 Cl5 29.4(8) . . ?
Cl3 Cl4 Cl5 133.4(9) 2_756 . ?
Cl3 Cl4 Cl5 118.7(8) . 2_756 ?
Cl3 Cl4 Cl5 19.5(5) 2_756 2_756 ?
Cl3 Cl4 C1S 72.6(8) 2_756 . ?
Cl3 Cl4 C1S 93.9(11) . 2_756 ?
Cl3 Cl4 C1S 68.5(5) . . ?
Cl4 Cl4 Cl3 53.6(11) 2_756 2_756 ?
Cl4 Cl4 Cl3 82.2(14) 2_756 . ?
Cl4 Cl4 Cl5 49.5(11) 2_756 2_756 ?
Cl4 Cl4 Cl5 98.5(14) 2_756 . ?
Cl4 Cl4 C1S 88.0(8) 2_756 2_756 ?
Cl4 Cl4 C1S 54.1(6) 2_756 . ?
Cl5 Cl4 Cl5 114.0(8) . 2_756 ?
Cl5 Cl4 C1S 61.1(5) . . ?
C1S Cl4 Cl3 72.1(8) 2_756 2_756 ?
C1S Cl4 Cl5 53.6(7) . 2_756 ?
C1S Cl4 Cl5 70.3(10) 2_756 . ?
C1S Cl4 Cl5 55.7(7) 2_756 2_756 ?
C1S Cl4 C1S 41.1(11) 2_756 . ?
Cl1 Cl5 Cl2 18.2(4) . . ?
Cl1 Cl5 Cl4 109.2(5) . 2_756 ?
Cl1 Cl5 C1S 65.2(5) . . ?
Cl1 Cl5 C1S 70.1(6) . 2_756 ?
Cl3 Cl5 Cl1 141.0(13) . . ?
Cl3 Cl5 Cl2 129.2(10) . . ?
Cl3 Cl5 Cl4 41.8(9) . 2_756 ?
Cl3 Cl5 Cl4 52.6(14) . . ?
Cl3 Cl5 C1S 80.8(8) . . ?
Cl3 Cl5 C1S 96.1(14) . 2_756 ?
Cl4 Cl5 Cl1 121.0(8) . . ?
Cl4 Cl5 Cl2 103.1(7) . . ?
Cl4 Cl5 Cl2 92.3(6) 2_756 . ?
Cl4 Cl5 Cl4 31.9(7) . 2_756 ?
Cl4 Cl5 C1S 65.4(5) . . ?
Cl4 Cl5 C1S 51.4(6) . 2_756 ?
C1S Cl5 Cl2 49.1(5) . . ?
C1S Cl5 Cl2 52.9(6) 2_756 . ?
C1S Cl5 Cl4 44.1(4) . 2_756 ?
C1S Cl5 Cl4 55.4(7) 2_756 2_756 ?
C1S Cl5 C1S 39.8(10) . 2_756 ?
Cl1 C1S Cl1 102.2(6) . 2_756 ?
Cl1 C1S Cl2 74.2(8) . 2_756 ?
Cl1 C1S Cl3 70.1(6) 2_756 2_756 ?
Cl1 C1S Cl3 138.6(9) . 2_756 ?
Cl1 C1S Cl4 100.8(9) . . ?
Cl1 C1S H1S 125.6 . . ?
Cl1 C1S H1S 93.4 2_756 . ?
Cl2 C1S Cl1 73.6(8) . 2_756 ?
Cl2 C1S Cl1 31.0(6) . . ?
Cl2 C1S Cl1 28.9(6) 2_756 2_756 ?
Cl2 C1S Cl2 44.8(11) . 2_756 ?
Cl2 C1S Cl3 108.7(11) . . ?
Cl2 C1S Cl3 95.9(9) 2_756 2_756 ?
Cl2 C1S Cl3 133.1(10) . 2_756 ?
Cl2 C1S Cl4 120.5(12) . . ?
Cl2 C1S H1S 115.3 . . ?
Cl2 C1S H1S 104.1 2_756 . ?
Cl3 C1S Cl1 78.3(8) . . ?
Cl3 C1S Cl1 146.2(9) . 2_756 ?
Cl3 C1S Cl2 141.2(12) . 2_756 ?
Cl3 C1S Cl3 87.1(9) . 2_756 ?
Cl3 C1S Cl4 41.7(6) . . ?
Cl3 C1S H1S 95.8 2_756 . ?
Cl3 C1S H1S 114.1 . . ?
Cl4 C1S Cl1 106.8(8) . 2_756 ?
Cl4 C1S Cl1 133.8(11) 2_756 . ?
Cl4 C1S Cl1 108.9(10) 2_756 2_756 ?
Cl4 C1S Cl2 158.3(14) 2_756 . ?
Cl4 C1S Cl2 135.3(13) 2_756 2_756 ?
Cl4 C1S Cl2 118.8(10) . 2_756 ?
Cl4 C1S Cl3 56.8(8) 2_756 . ?
Cl4 C1S Cl3 39.4(7) 2_756 2_756 ?
Cl4 C1S Cl3 48.4(6) . 2_756 ?
Cl4 C1S Cl4 37.9(7) 2_756 . ?
Cl4 C1S Cl5 80.2(9) 2_756 . ?
Cl4 C1S Cl5 58.3(9) 2_756 2_756 ?
Cl4 C1S H1S 123.9 . . ?
Cl4 C1S H1S 86.3 2_756 . ?
Cl5 C1S Cl1 143.6(10) 2_756 . ?
Cl5 C1S Cl1 53.7(7) . . ?
Cl5 C1S Cl1 50.9(6) 2_756 2_756 ?
Cl5 C1S Cl1 134.4(10) . 2_756 ?
Cl5 C1S Cl2 122.7(10) 2_756 . ?
Cl5 C1S Cl2 79.2(9) 2_756 2_756 ?
Cl5 C1S Cl2 117.7(11) . 2_756 ?
Cl5 C1S Cl2 83.2(10) . . ?
Cl5 C1S Cl3 23.0(5) 2_756 2_756 ?
Cl5 C1S Cl3 25.8(6) . . ?
Cl5 C1S Cl3 101.8(9) . 2_756 ?
Cl5 C1S Cl3 110.0(9) 2_756 . ?
Cl5 C1S Cl4 71.0(8) 2_756 . ?
Cl5 C1S Cl4 53.5(7) . . ?
Cl5 C1S Cl5 123.7(10) . 2_756 ?
Cl5 C1S H1S 132.2 . . ?
Cl5 C1S H1S 84.6 2_756 . ?
C1S C1S Cl1 65.3(10) 2_756 2_756 ?
C1S C1S Cl1 77.7(13) 2_756 . ?
C1S C1S Cl2 65.8(8) 2_756 2_756 ?
C1S C1S Cl2 76.5(10) 2_756 . ?
C1S C1S Cl3 61.9(10) 2_756 2_756 ?
C1S C1S Cl3 82.1(13) 2_756 . ?
C1S C1S Cl4 53.9(6) 2_756 . ?
C1S C1S Cl4 85.0(8) 2_756 2_756 ?
C1S C1S Cl5 71.4(14) 2_756 . ?
C1S C1S Cl5 68.9(12) 2_756 2_756 ?
C1S C1S H1S 152.7 2_756 . ?

####################################################################### 
# 
# 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_4e_13srv179
_database_code_depnum_ccdc_archive 'CCDC 1426051'
_audit_update_record             
;
2015-09-21 deposited with the CCDC.
2015-11-06 downloaded from the CCDC.
;
_audit_creation_date             2013-06-07
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;




_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C68 H59 P4 Ru, B F4, 0.5(C3 H6 O)'
_chemical_formula_sum            'C69.50 H62 B F4 O0.50 P4 Ru'
_chemical_formula_weight         1216.95
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.5079(7)
_cell_length_b                   22.8614(11)
_cell_length_c                   20.0977(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6206.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7374
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      2.21
_exptl_absorpt_coefficient_mu    0.409
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0538 before and 0.0374 after correction.
The Ratio of minimum to maximum transmission is 0.5729.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ 
 2θ angles and each scan (20 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0633
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            77460
_diffrn_reflns_theta_full        29.50
_diffrn_reflns_theta_max         29.50
_diffrn_reflns_theta_min         1.78
_diffrn_ambient_temperature      120
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                13463
_reflns_number_total             17276
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'SMART v5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     723
_refine_ls_number_reflns         17276
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0670P)²+2.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1271
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O3(0.5) C1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) C3S(0.5)
 H3SA(0.5) H3SB(0.5) H3SC(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C20(H20A,H20B)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C16(H16),
 C17(H17), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C32(H32), C33(H33),
  C34(H34), C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45),
 C46(H46), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63),
  C64(H64), C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75),
 C76(H76), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93),
  C94(H94), C95(H95), C96(H96)
3.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C2S(H2SA,H2SB,H2SC), C3S(H3SA,H3SB,
 H3SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.547987(16) 0.280261(10) 0.257480(17) 0.02184(6) Uani 1 1 d . . .
P1 P 0.63569(7) 0.32158(4) 0.34831(5) 0.02411(17) Uani 1 1 d . . .
P2 P 0.68660(6) 0.33104(4) 0.21684(5) 0.02394(17) Uani 1 1 d . . .
P3 P 0.42541(5) 0.35089(3) 0.25711(6) 0.02404(15) Uani 1 1 d . . .
P4 P 0.40770(6) 0.24510(4) 0.31577(5) 0.02496(18) Uani 1 1 d . . .
C1 C 0.6285(3) 0.18793(15) 0.24566(19) 0.0294(8) Uani 1 1 d . . .
C2 C 0.5727(3) 0.20058(15) 0.19762(19) 0.0262(7) Uani 1 1 d . . .
C3 C 0.5097(3) 0.23829(15) 0.16608(19) 0.0274(7) Uani 1 1 d . . .
C4 C 0.4521(3) 0.23623(17) 0.11165(19) 0.0291(7) Uani 1 1 d . . .
H4 H 0.4170 0.2700 0.1012 0.035 Uiso 1 1 calc R . .
C5 C 0.4392(3) 0.18674(17) 0.06767(19) 0.0311(8) Uani 1 1 d . . .
C6 C 0.3800(4) 0.1936(2) 0.0109(2) 0.0428(11) Uani 1 1 d . . .
H6 H 0.3521 0.2300 0.0021 0.051 Uiso 1 1 calc R . .
C7 C 0.3621(4) 0.1482(2) -0.0322(3) 0.0545(13) Uani 1 1 d . . .
H7 H 0.3211 0.1541 -0.0687 0.065 Uiso 1 1 calc R . .
C8 C 0.4038(4) 0.0941(2) -0.0222(3) 0.0530(12) Uani 1 1 d . . .
C9 C 0.4628(4) 0.0861(2) 0.0346(3) 0.0478(11) Uani 1 1 d . . .
H9 H 0.4904 0.0495 0.0430 0.057 Uiso 1 1 calc R . .
C10 C 0.4803(3) 0.13151(18) 0.0783(2) 0.0359(9) Uani 1 1 d . . .
H10 H 0.5201 0.1252 0.1153 0.043 Uiso 1 1 calc R . .
C11 C 0.3864(6) 0.0441(3) -0.0706(3) 0.084(2) Uani 1 1 d . . .
H11A H 0.4482 0.0251 -0.0801 0.127 Uiso 1 1 calc R . .
H11B H 0.3587 0.0592 -0.1111 0.127 Uiso 1 1 calc R . .
H11C H 0.3413 0.0165 -0.0512 0.127 Uiso 1 1 calc R . .
C12 C 0.6900(3) 0.14231(16) 0.27397(18) 0.0307(8) Uani 1 1 d . . .
C13 C 0.6523(3) 0.08554(18) 0.2762(2) 0.0371(9) Uani 1 1 d . . .
H13 H 0.5877 0.0785 0.2623 0.045 Uiso 1 1 calc R . .
C14 C 0.7102(4) 0.0392(2) 0.2988(2) 0.0489(11) Uani 1 1 d . . .
H14 H 0.6844 0.0015 0.2991 0.059 Uiso 1 1 calc R . .
C15 C 0.8054(4) 0.0488(2) 0.3209(3) 0.0511(12) Uani 1 1 d . . .
C16 C 0.8422(3) 0.1054(2) 0.3193(3) 0.0502(12) Uani 1 1 d . . .
H16 H 0.9061 0.1124 0.3346 0.060 Uiso 1 1 calc R . .
C17 C 0.7866(3) 0.15130(19) 0.2958(2) 0.0388(9) Uani 1 1 d . . .
H17 H 0.8138 0.1887 0.2945 0.047 Uiso 1 1 calc R . .
C18 C 0.8674(5) -0.0023(3) 0.3456(4) 0.081(2) Uani 1 1 d . . .
H18A H 0.9359 0.0046 0.3355 0.122 Uiso 1 1 calc R . .
H18B H 0.8461 -0.0376 0.3241 0.122 Uiso 1 1 calc R . .
H18C H 0.8594 -0.0063 0.3929 0.122 Uiso 1 1 calc R . .
C19 C 0.7106(2) 0.37021(16) 0.29521(18) 0.0263(7) Uani 1 1 d . . .
H19A H 0.6857 0.4100 0.2945 0.032 Uiso 1 1 calc R . .
H19B H 0.7801 0.3700 0.3073 0.032 Uiso 1 1 calc R . .
C20 C 0.3538(3) 0.31881(17) 0.32554(19) 0.0288(7) Uani 1 1 d . . .
H20A H 0.2830 0.3196 0.3176 0.035 Uiso 1 1 calc R . .
H20B H 0.3690 0.3363 0.3683 0.035 Uiso 1 1 calc R . .
C21 C 0.5934(3) 0.36833(17) 0.41726(19) 0.0294(8) Uani 1 1 d . . .
C22 C 0.5718(3) 0.3416(2) 0.4787(2) 0.0376(9) Uani 1 1 d . . .
H22 H 0.5764 0.3012 0.4829 0.045 Uiso 1 1 calc R . .
C23 C 0.5440(3) 0.3750(2) 0.5325(2) 0.0460(11) Uani 1 1 d . . .
H23 H 0.5303 0.3570 0.5730 0.055 Uiso 1 1 calc R . .
C24 C 0.5361(3) 0.4359(2) 0.5265(2) 0.0446(11) Uani 1 1 d . . .
H24 H 0.5171 0.4584 0.5629 0.053 Uiso 1 1 calc R . .
C25 C 0.5565(3) 0.4619(2) 0.4672(2) 0.0431(10) Uani 1 1 d . . .
H25 H 0.5514 0.5023 0.4632 0.052 Uiso 1 1 calc R . .
C26 C 0.5850(3) 0.42844(19) 0.4123(2) 0.0355(9) Uani 1 1 d . . .
H26 H 0.5984 0.4468 0.3721 0.043 Uiso 1 1 calc R . .
C31 C 0.7210(3) 0.27447(16) 0.39366(18) 0.0268(7) Uani 1 1 d . . .
C32 C 0.8159(3) 0.29243(19) 0.4123(2) 0.0355(9) Uani 1 1 d . . .
H32 H 0.8393 0.3290 0.3994 0.043 Uiso 1 1 calc R . .
C33 C 0.8756(3) 0.2552(2) 0.4504(2) 0.0426(10) Uani 1 1 d . . .
H33 H 0.9398 0.2662 0.4613 0.051 Uiso 1 1 calc R . .
C34 C 0.8385(4) 0.2016(2) 0.4717(2) 0.0473(11) Uani 1 1 d . . .
H34 H 0.8773 0.1774 0.4982 0.057 Uiso 1 1 calc R . .
C35 C 0.7448(4) 0.18442(18) 0.4538(2) 0.0409(9) Uani 1 1 d . . .
H35 H 0.7204 0.1486 0.4685 0.049 Uiso 1 1 calc R . .
C36 C 0.6861(3) 0.21997(17) 0.4141(2) 0.0344(8) Uani 1 1 d . . .
H36 H 0.6235 0.2075 0.4011 0.041 Uiso 1 1 calc R . .
C41 C 0.6885(3) 0.38591(16) 0.15107(19) 0.0272(7) Uani 1 1 d . . .
C42 C 0.7403(3) 0.43787(17) 0.1591(2) 0.0352(8) Uani 1 1 d . . .
H42 H 0.7753 0.4449 0.1982 0.042 Uiso 1 1 calc R . .
C43 C 0.7397(3) 0.47943(19) 0.1086(2) 0.0446(11) Uani 1 1 d . . .
H43 H 0.7728 0.5148 0.1144 0.054 Uiso 1 1 calc R . .
C44 C 0.6901(3) 0.4683(2) 0.0498(2) 0.0416(10) Uani 1 1 d . . .
H44 H 0.6906 0.4960 0.0159 0.050 Uiso 1 1 calc R . .
C45 C 0.6400(3) 0.41635(19) 0.0409(2) 0.0369(9) Uani 1 1 d . . .
H45 H 0.6067 0.4091 0.0013 0.044 Uiso 1 1 calc R . .
C46 C 0.6393(3) 0.37500(17) 0.0913(2) 0.0307(8) Uani 1 1 d . . .
H46 H 0.6060 0.3398 0.0852 0.037 Uiso 1 1 calc R . .
C51 C 0.7984(3) 0.28985(16) 0.19651(18) 0.0266(7) Uani 1 1 d . . .
C52 C 0.8859(3) 0.29537(17) 0.23273(19) 0.0313(8) Uani 1 1 d . . .
H52 H 0.8883 0.3198 0.2697 0.038 Uiso 1 1 calc R . .
C53 C 0.9699(3) 0.2642(2) 0.2136(2) 0.0368(9) Uani 1 1 d . . .
H53 H 1.0283 0.2676 0.2378 0.044 Uiso 1 1 calc R . .
C54 C 0.9663(3) 0.2281(2) 0.1584(2) 0.0395(9) Uani 1 1 d . . .
H54 H 1.0222 0.2072 0.1457 0.047 Uiso 1 1 calc R . .
C55 C 0.8796(3) 0.22300(18) 0.1220(2) 0.0369(9) Uani 1 1 d . . .
H55 H 0.8777 0.1990 0.0847 0.044 Uiso 1 1 calc R . .
C56 C 0.7963(3) 0.25324(17) 0.14097(19) 0.0303(8) Uani 1 1 d . . .
H56 H 0.7382 0.2493 0.1166 0.036 Uiso 1 1 calc R . .
C61 C 0.4364(3) 0.42801(16) 0.27703(18) 0.0278(8) Uani 1 1 d . . .
C62 C 0.3745(3) 0.45347(17) 0.3243(2) 0.0323(8) Uani 1 1 d . . .
H62 H 0.3265 0.4310 0.3454 0.039 Uiso 1 1 calc R . .
C63 C 0.3842(3) 0.51254(18) 0.3399(2) 0.0402(10) Uani 1 1 d . . .
H63 H 0.3433 0.5291 0.3720 0.048 Uiso 1 1 calc R . .
C64 C 0.4535(3) 0.54673(18) 0.3082(2) 0.0418(10) Uani 1 1 d . . .
H64 H 0.4602 0.5860 0.3195 0.050 Uiso 1 1 calc R . .
C65 C 0.5135(3) 0.52236(15) 0.2593(3) 0.0409(9) Uani 1 1 d . . .
H65 H 0.5591 0.5455 0.2367 0.049 Uiso 1 1 calc R . .
C66 C 0.5051(3) 0.46300(16) 0.2442(2) 0.0338(9) Uani 1 1 d . . .
H66 H 0.5459 0.4466 0.2119 0.041 Uiso 1 1 calc R . .
C71 C 0.3430(3) 0.35480(16) 0.18474(19) 0.0274(7) Uani 1 1 d . . .
C72 C 0.3813(3) 0.37735(16) 0.1264(2) 0.0314(8) Uani 1 1 d . . .
H72 H 0.4464 0.3906 0.1254 0.038 Uiso 1 1 calc R . .
C73 C 0.3242(3) 0.38059(17) 0.0692(2) 0.0342(8) Uani 1 1 d . . .
H73 H 0.3513 0.3954 0.0301 0.041 Uiso 1 1 calc R . .
C74 C 0.2270(3) 0.36179(19) 0.0705(2) 0.0421(10) Uani 1 1 d . . .
H74 H 0.1876 0.3644 0.0326 0.051 Uiso 1 1 calc R . .
C75 C 0.1894(3) 0.3393(2) 0.1283(3) 0.0488(12) Uani 1 1 d . . .
H75 H 0.1245 0.3258 0.1289 0.059 Uiso 1 1 calc R . .
C76 C 0.2456(3) 0.3359(2) 0.1865(2) 0.0398(9) Uani 1 1 d . . .
H76 H 0.2182 0.3213 0.2256 0.048 Uiso 1 1 calc R . .
C81 C 0.3109(3) 0.20001(16) 0.27789(18) 0.0278(7) Uani 1 1 d . . .
C82 C 0.3329(3) 0.15885(17) 0.2299(2) 0.0379(9) Uani 1 1 d . . .
H82 H 0.3974 0.1557 0.2143 0.045 Uiso 1 1 calc R . .
C83 C 0.2602(4) 0.1220(2) 0.2044(3) 0.0518(12) Uani 1 1 d . . .
H83 H 0.2759 0.0948 0.1717 0.062 Uiso 1 1 calc R . .
C84 C 0.1640(4) 0.1264(2) 0.2284(3) 0.0509(12) Uani 1 1 d . . .
H84 H 0.1149 0.1017 0.2119 0.061 Uiso 1 1 calc R . .
C85 C 0.1412(3) 0.16706(19) 0.2763(2) 0.0452(12) Uani 1 1 d . . .
H85 H 0.0767 0.1698 0.2922 0.054 Uiso 1 1 calc R . .
C86 C 0.2134(3) 0.20402(18) 0.3012(2) 0.0355(9) Uani 1 1 d . . .
H86 H 0.1971 0.2316 0.3334 0.043 Uiso 1 1 calc R . .
C91 C 0.4117(3) 0.21039(16) 0.39739(19) 0.0277(7) Uani 1 1 d . . .
C92 C 0.3725(3) 0.23589(19) 0.4541(2) 0.0349(8) Uani 1 1 d . . .
H92 H 0.3448 0.2731 0.4519 0.042 Uiso 1 1 calc R . .
C93 C 0.3745(4) 0.2062(2) 0.5140(2) 0.0431(11) Uani 1 1 d . . .
H93 H 0.3486 0.2236 0.5520 0.052 Uiso 1 1 calc R . .
C94 C 0.4150(4) 0.1509(2) 0.5176(2) 0.0434(10) Uani 1 1 d . . .
H94 H 0.4165 0.1312 0.5580 0.052 Uiso 1 1 calc R . .
C95 C 0.4529(3) 0.12483(19) 0.4616(2) 0.0400(10) Uani 1 1 d . . .
H95 H 0.4798 0.0874 0.4640 0.048 Uiso 1 1 calc R . .
C96 C 0.4508(3) 0.15460(17) 0.4012(2) 0.0349(8) Uani 1 1 d . . .
H96 H 0.4759 0.1368 0.3631 0.042 Uiso 1 1 calc R . .
F1 F 0.1648(2) 0.31071(13) 0.42480(14) 0.0562(8) Uani 1 1 d . . .
F2 F 0.0956(2) 0.33998(14) 0.32879(13) 0.0579(8) Uani 1 1 d . . .
F3 F 0.02440(18) 0.36558(13) 0.42748(13) 0.0474(6) Uani 1 1 d . . .
F4 F 0.1688(2) 0.40539(13) 0.39631(17) 0.0618(8) Uani 1 1 d . . .
B1 B 0.1121(3) 0.3555(2) 0.3940(2) 0.0349(10) Uani 1 1 d . . .
O3 O 0.8817(9) 0.0638(5) 0.0456(6) 0.104(3) Uiso 0.50 1 d P . .
C1S C 0.8503(10) 0.0558(6) 0.1014(7) 0.069(3) Uiso 0.50 1 d P . .
C2S C 0.9104(11) 0.0375(7) 0.1540(7) 0.080(4) Uiso 0.50 1 d P . .
H2SA H 0.9765 0.0311 0.1380 0.119 Uiso 0.50 1 calc PR . .
H2SB H 0.8847 0.0018 0.1721 0.119 Uiso 0.50 1 calc PR . .
H2SC H 0.9113 0.0671 0.1879 0.119 Uiso 0.50 1 calc PR . .
C3S C 0.7479(17) 0.0578(10) 0.1038(11) 0.136(7) Uiso 0.50 1 d P . .
H3SA H 0.7215 0.0484 0.0607 0.204 Uiso 0.50 1 calc PR . .
H3SB H 0.7269 0.0963 0.1164 0.204 Uiso 0.50 1 calc PR . .
H3SC H 0.7243 0.0299 0.1358 0.204 Uiso 0.50 1 calc PR . .


_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 P1 2.3723(10) . ?
Ru1 P2 2.3497(9) . ?
Ru1 P3 2.3128(8) . ?
Ru1 P4 2.3685(9) . ?
Ru1 C1 2.387(3) . ?
Ru1 C2 2.208(3) . ?
Ru1 C3 2.136(4) . ?
P1 C19 1.844(4) . ?
P1 C21 1.841(4) . ?
P1 C31 1.822(4) . ?
P2 C19 1.841(4) . ?
P2 C41 1.822(4) . ?
P2 C51 1.826(4) . ?
P3 C20 1.834(4) . ?
P3 C61 1.814(4) . ?
P3 C71 1.833(4) . ?
P4 C20 1.846(4) . ?
P4 C81 1.831(4) . ?
P4 C91 1.823(4) . ?
C1 C2 1.259(5) . ?
C1 C12 1.449(5) . ?
C2 C3 1.367(5) . ?
C3 C4 1.343(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.446(5) . ?
C5 C6 1.402(6) . ?
C5 C10 1.395(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.374(8) . ?
C8 C9 1.404(7) . ?
C8 C11 1.518(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.395(6) . ?
C12 C17 1.393(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.377(7) . ?
C15 C16 1.386(7) . ?
C15 C18 1.521(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.375(6) . ?
C17 H17 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.408(6) . ?
C21 C26 1.382(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(6) . ?
C23 H23 0.9300 . ?
C23 C24 1.402(7) . ?
C24 H24 0.9300 . ?
C24 C25 1.360(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(6) . ?
C26 H26 0.9300 . ?
C31 C32 1.396(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.400(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.391(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.388(6) . ?
C36 H36 0.9300 . ?
C41 C42 1.388(5) . ?
C41 C46 1.396(5) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.382(7) . ?
C44 H44 0.9300 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.385(6) . ?
C46 H46 0.9300 . ?
C51 C52 1.394(5) . ?
C51 C56 1.395(5) . ?
C52 H52 0.9300 . ?
C52 C53 1.395(6) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(6) . ?
C54 H54 0.9300 . ?
C54 C55 1.386(6) . ?
C55 H55 0.9300 . ?
C55 C56 1.374(6) . ?
C56 H56 0.9300 . ?
C61 C62 1.393(5) . ?
C61 C66 1.392(5) . ?
C62 H62 0.9300 . ?
C62 C63 1.393(6) . ?
C63 H63 0.9300 . ?
C63 C64 1.376(7) . ?
C64 H64 0.9300 . ?
C64 C65 1.391(7) . ?
C65 H65 0.9300 . ?
C65 C66 1.395(5) . ?
C66 H66 0.9300 . ?
C71 C72 1.381(5) . ?
C71 C76 1.386(5) . ?
C72 H72 0.9300 . ?
C72 C73 1.385(6) . ?
C73 H73 0.9300 . ?
C73 C74 1.382(6) . ?
C74 H74 0.9300 . ?
C74 C75 1.370(7) . ?
C75 H75 0.9300 . ?
C75 C76 1.395(6) . ?
C76 H76 0.9300 . ?
C81 C82 1.380(6) . ?
C81 C86 1.401(5) . ?
C82 H82 0.9300 . ?
C82 C83 1.390(6) . ?
C83 H83 0.9300 . ?
C83 C84 1.390(8) . ?
C84 H84 0.9300 . ?
C84 C85 1.374(7) . ?
C85 H85 0.9300 . ?
C85 C86 1.384(6) . ?
C86 H86 0.9300 . ?
C91 C92 1.386(6) . ?
C91 C96 1.383(5) . ?
C92 H92 0.9300 . ?
C92 C93 1.381(6) . ?
C93 H93 0.9300 . ?
C93 C94 1.379(7) . ?
C94 H94 0.9300 . ?
C94 C95 1.372(7) . ?
C95 H95 0.9300 . ?
C95 C96 1.392(6) . ?
C96 H96 0.9300 . ?
F1 B1 1.392(5) . ?
F2 B1 1.376(6) . ?
F3 B1 1.382(5) . ?
F4 B1 1.376(6) . ?
O3 C1S 1.213(16) . ?
C1S C2S 1.396(19) . ?
C1S C3S 1.39(2) . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 C1 101.60(9) . . ?
P2 Ru1 P1 70.90(3) . . ?
P2 Ru1 P4 167.75(3) . . ?
P2 Ru1 C1 92.24(9) . . ?
P3 Ru1 P1 94.70(3) . . ?
P3 Ru1 P2 102.97(3) . . ?
P3 Ru1 P4 70.47(3) . . ?
P3 Ru1 C1 160.66(9) . . ?
P4 Ru1 P1 98.86(3) . . ?
P4 Ru1 C1 96.54(9) . . ?
C2 Ru1 P1 132.23(10) . . ?
C2 Ru1 P2 95.60(10) . . ?
C2 Ru1 P3 133.03(10) . . ?
C2 Ru1 P4 96.35(9) . . ?
C2 Ru1 C1 31.49(13) . . ?
C3 Ru1 P1 164.04(10) . . ?
C3 Ru1 P2 96.64(10) . . ?
C3 Ru1 P3 97.92(10) . . ?
C3 Ru1 P4 94.56(10) . . ?
C3 Ru1 C1 68.12(13) . . ?
C3 Ru1 C2 36.63(14) . . ?
C19 P1 Ru1 93.94(11) . . ?
C21 P1 Ru1 130.96(12) . . ?
C21 P1 C19 104.82(17) . . ?
C31 P1 Ru1 117.74(12) . . ?
C31 P1 C19 107.37(17) . . ?
C31 P1 C21 99.38(17) . . ?
C19 P2 Ru1 94.78(11) . . ?
C41 P2 Ru1 127.12(12) . . ?
C41 P2 C19 106.45(17) . . ?
C41 P2 C51 100.43(17) . . ?
C51 P2 Ru1 118.82(12) . . ?
C51 P2 C19 107.25(16) . . ?
C20 P3 Ru1 95.49(12) . . ?
C61 P3 Ru1 128.25(12) . . ?
C61 P3 C20 105.45(17) . . ?
C61 P3 C71 100.23(16) . . ?
C71 P3 Ru1 118.10(12) . . ?
C71 P3 C20 107.13(17) . . ?
C20 P4 Ru1 93.33(12) . . ?
C81 P4 Ru1 123.83(12) . . ?
C81 P4 C20 106.08(17) . . ?
C91 P4 Ru1 124.67(12) . . ?
C91 P4 C20 108.26(17) . . ?
C91 P4 C81 98.65(16) . . ?
C2 C1 Ru1 66.4(2) . . ?
C2 C1 C12 144.1(4) . . ?
C12 C1 Ru1 149.1(3) . . ?
C1 C2 Ru1 82.1(2) . . ?
C1 C2 C3 150.9(4) . . ?
C3 C2 Ru1 68.8(2) . . ?
C2 C3 Ru1 74.6(2) . . ?
C4 C3 Ru1 148.9(3) . . ?
C4 C3 C2 135.7(4) . . ?
C3 C4 H4 116.7 . . ?
C3 C4 C5 126.5(4) . . ?
C5 C4 H4 116.7 . . ?
C6 C5 C4 118.6(4) . . ?
C10 C5 C4 124.5(4) . . ?
C10 C5 C6 116.9(4) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.9(5) . . ?
C7 C6 H6 119.1 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C9 118.0(4) . . ?
C7 C8 C11 121.3(5) . . ?
C9 C8 C11 120.7(5) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.1(5) . . ?
C10 C9 H9 119.5 . . ?
C5 C10 H10 119.5 . . ?
C9 C10 C5 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 118.3(4) . . ?
C17 C12 C1 123.7(4) . . ?
C17 C12 C13 118.0(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 C18 119.8(5) . . ?
C16 C15 C18 121.8(5) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.7(4) . . ?
C17 C16 H16 119.2 . . ?
C12 C17 H17 119.8 . . ?
C16 C17 C12 120.5(4) . . ?
C16 C17 H17 119.8 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
P1 C19 H19A 112.5 . . ?
P1 C19 H19B 112.5 . . ?
P2 C19 P1 96.04(16) . . ?
P2 C19 H19A 112.5 . . ?
P2 C19 H19B 112.5 . . ?
H19A C19 H19B 110.1 . . ?
P3 C20 P4 94.45(17) . . ?
P3 C20 H20A 112.8 . . ?
P3 C20 H20B 112.8 . . ?
P4 C20 H20A 112.8 . . ?
P4 C20 H20B 112.8 . . ?
H20A C20 H20B 110.3 . . ?
C22 C21 P1 118.1(3) . . ?
C26 C21 P1 123.3(3) . . ?
C26 C21 C22 118.5(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.7(4) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C32 C31 P1 122.7(3) . . ?
C36 C31 P1 117.4(3) . . ?
C36 C31 C32 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 119.9(4) . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 120.8(3) . . ?
C42 C41 C46 119.6(4) . . ?
C46 C41 P2 119.6(3) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(4) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.1(4) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.5(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.8(4) . . ?
C46 C45 H45 120.1 . . ?
C41 C46 H46 119.9 . . ?
C45 C46 C41 120.3(4) . . ?
C45 C46 H46 119.9 . . ?
C52 C51 P2 122.5(3) . . ?
C52 C51 C56 119.3(3) . . ?
C56 C51 P2 118.1(3) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.8(4) . . ?
C54 C53 H53 120.1 . . ?
C53 C54 H54 119.9 . . ?
C53 C54 C55 120.3(4) . . ?
C55 C54 H54 119.9 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 H56 119.8 . . ?
C55 C56 C51 120.4(4) . . ?
C55 C56 H56 119.8 . . ?
C62 C61 P3 120.5(3) . . ?
C66 C61 P3 120.6(3) . . ?
C66 C61 C62 118.9(3) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 C61 120.1(4) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.7(4) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(4) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 120.2 . . ?
C64 C65 C66 119.7(4) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 C65 120.7(4) . . ?
C61 C66 H66 119.6 . . ?
C65 C66 H66 119.6 . . ?
C72 C71 P3 117.7(3) . . ?
C72 C71 C76 119.5(4) . . ?
C76 C71 P3 122.8(3) . . ?
C71 C72 H72 119.5 . . ?
C71 C72 C73 121.1(4) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(4) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.5 . . ?
C75 C74 C73 118.9(4) . . ?
C75 C74 H74 120.5 . . ?
C74 C75 H75 119.0 . . ?
C74 C75 C76 122.1(4) . . ?
C76 C75 H75 119.0 . . ?
C71 C76 C75 118.6(4) . . ?
C71 C76 H76 120.7 . . ?
C75 C76 H76 120.7 . . ?
C82 C81 P4 121.4(3) . . ?
C82 C81 C86 118.7(4) . . ?
C86 C81 P4 119.7(3) . . ?
C81 C82 H82 119.4 . . ?
C81 C82 C83 121.2(4) . . ?
C83 C82 H82 119.4 . . ?
C82 C83 H83 120.3 . . ?
C84 C83 C82 119.3(4) . . ?
C84 C83 H83 120.3 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0(4) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.7 . . ?
C84 C85 C86 120.6(4) . . ?
C86 C85 H85 119.7 . . ?
C81 C86 H86 119.9 . . ?
C85 C86 C81 120.1(4) . . ?
C85 C86 H86 119.9 . . ?
C92 C91 P4 123.1(3) . . ?
C96 C91 P4 117.6(3) . . ?
C96 C91 C92 119.2(4) . . ?
C91 C92 H92 119.9 . . ?
C93 C92 C91 120.2(4) . . ?
C93 C92 H92 119.9 . . ?
C92 C93 H93 119.9 . . ?
C94 C93 C92 120.2(4) . . ?
C94 C93 H93 119.9 . . ?
C93 C94 H94 119.9 . . ?
C95 C94 C93 120.2(4) . . ?
C95 C94 H94 119.9 . . ?
C94 C95 H95 120.2 . . ?
C94 C95 C96 119.7(4) . . ?
C96 C95 H95 120.2 . . ?
C91 C96 C95 120.5(4) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
F2 B1 F1 108.5(4) . . ?
F2 B1 F3 111.6(4) . . ?
F2 B1 F4 109.6(4) . . ?
F3 B1 F1 110.2(4) . . ?
F4 B1 F1 108.0(4) . . ?
F4 B1 F3 108.8(4) . . ?
O3 C1S C2S 122.8(14) . . ?
O3 C1S C3S 112.1(15) . . ?
C3S C1S C2S 124.3(16) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C1S C3S H3SA 109.5 . . ?
C1S C3S H3SB 109.5 . . ?
C1S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?

