# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_[6a]_13srv100
_database_code_depnum_ccdc_archive 'CCDC 1029206'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_audit_creation_date             2013-03-19
_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         'C60 H50 Cl2 P4 Ru, 2(C H2 Cl2)'
_chemical_formula_sum            'C62 H54 Cl6 P4 Ru'
_chemical_formula_weight         1236.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C63 H52 Cl8 P4 Ru1'
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                   12.3129(7)
_cell_length_b                   14.9215(8)
_cell_length_c                   18.0053(11)
_cell_angle_alpha                67.588(5)
_cell_angle_beta                 85.054(5)
_cell_angle_gamma                78.028(5)
_cell_volume                     2991.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.7020
_cell_measurement_theta_min      2.9550
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_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    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.1711
_exptl_crystal_size_mid          0.1442
_exptl_crystal_size_min          0.0487
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1584
_diffrn_reflns_av_unetI/netI     0.1937
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37868
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_diffrn_ambient_temperature      120
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 16.1511
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9017
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -85.00  -34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867 -179.0000 -150.0000 51

#__ type_ start__ end____ width___ exp.time_
  2 omega  -95.00  -66.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -57.0000  120.0000 29

#__ type_ start__ end____ width___ exp.time_
  3 omega  -95.00  -11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega  -47.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   57.0000  -90.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   62.00  102.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679  179.0000 -150.0000 40

#__ type_ start__ end____ width___ exp.time_
  6 omega   14.00   39.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -118.0000 -138.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   32.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -118.0000   52.0000 48

#__ type_ start__ end____ width___ exp.time_
  8 omega   50.00   77.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -118.0000 -138.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   15.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679 -100.0000  -90.0000 54

#__ type_ start__ end____ width___ exp.time_
 10 omega   -6.00   96.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       26.9679   19.0000   90.0000 102

#__ type_ start__ end____ width___ exp.time_
 11 omega  -48.00   43.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867   57.0000   60.0000 91

#__ type_ start__ end____ width___ exp.time_
 12 omega  -96.00  -71.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -77.0000   30.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega  -95.00   -5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.1867  -57.0000  -90.0000 90
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ω-scan
_diffrn_orient_matrix_UB_11      -0.0300902000
_diffrn_orient_matrix_UB_12      0.0476244000
_diffrn_orient_matrix_UB_13      -0.0041144000
_diffrn_orient_matrix_UB_21      0.0106995000
_diffrn_orient_matrix_UB_22      0.0171366000
_diffrn_orient_matrix_UB_23      -0.0419635000
_diffrn_orient_matrix_UB_31      -0.0494773000
_diffrn_orient_matrix_UB_32      -0.0134439000
_diffrn_orient_matrix_UB_33      -0.0061727000
_diffrn_radiation_collimation    monochromator
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_xray_symbol    Mo
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_source_type              'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5633
_reflns_number_total             11752
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.856
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         11752
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1876
_refine_ls_R_factor_gt           0.0999
_refine_ls_restrained_S_all      1.039
_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)+(0.1300P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2459
_refine_ls_wR_factor_ref         0.3129
_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.

One of the solvent DCM molecules is severely disordered and was refined with
fixed SOF=0.25 for all atoms except C3S (SOF = 0.5). The Ph-rings of 
dppe ligand were refined as regular hexagones. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.05
3. Others
 Fixed Sof: Cl5A(0.25) Cl6A(0.25) C2SA(0.25) H2SC(0.25) H2SD(0.25) Cl5B(0.25)
 Cl6B(0.25) C2SB(0.25) H2SA(0.25) H2SB(0.25) Cl7A(0.25) Cl7B(0.25) Cl8A(0.25)
 Cl8B(0.25) C3S(0.5) H3SA(0.5) H3SB(0.5)
4.a Riding coordinates:
 C3S(H3SA,H3SB)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C1S(H1SA,H1SB), C2SA(H2SC,H2SD), C2SB(H2SA,
 H2SB)
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), 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.d Fitted hexagon refined as free rotating group:
 C21(C22,C23,C24,C25,C26), C31(C32,C33,C34,C35,C36), C41(C42,C43,C44,C45,C46),
 C51(C52,C53,C54,C55,C56), C61(C62,C63,C64,C65,C66), C71(C72,C73,C74,C75,C76),
 C81(C82,C83,C84,C85,C86), C91(C92,C93,C94,C95,C96)
4.e X=CH2 refined with riding coordinates:
 C10(H10A,H10B)
;
_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 0.17520(6) 0.28486(5) 0.30243(4) 0.0310(3) Uani 1 1 d . . .
Cl1 Cl 0.32320(19) 0.25669(18) 0.39913(14) 0.0394(6) Uani 1 1 d . . .
Cl2 Cl -0.2712(3) 0.2575(2) -0.1124(2) 0.0716(9) Uani 1 1 d . . .
P1 P 0.24486(19) 0.11566(17) 0.32707(14) 0.0295(6) Uani 1 1 d . . .
P2 P 0.08661(19) 0.19055(17) 0.41749(14) 0.0306(6) Uani 1 1 d . . .
P3 P 0.10705(19) 0.44987(17) 0.28197(14) 0.0309(6) Uani 1 1 d . . .
P4 P 0.2494(2) 0.38391(18) 0.18055(14) 0.0322(6) Uani 1 1 d . . .
C1 C 0.0516(8) 0.3019(6) 0.2268(6) 0.032(2) Uani 1 1 d U . .
C2 C -0.0114(9) 0.3084(7) 0.1836(7) 0.045(3) Uani 1 1 d U . .
C3 C -0.0864(8) 0.2975(7) 0.1290(6) 0.041(2) Uani 1 1 d . . .
C4 C -0.0501(8) 0.2806(7) 0.0570(6) 0.040(2) Uani 1 1 d . . .
H4 H 0.0256 0.2791 0.0409 0.048 Uiso 1 1 calc R . .
C5 C -0.1202(8) 0.2672(7) 0.0127(6) 0.040(2) Uani 1 1 d . . .
H5 H -0.0925 0.2564 -0.0346 0.049 Uiso 1 1 calc R . .
C6 C -0.2332(9) 0.2679(7) 0.0310(7) 0.048(3) Uani 1 1 d . . .
C7 C -0.2735(10) 0.2884(8) 0.0985(7) 0.054(3) Uani 1 1 d . . .
H7 H -0.3501 0.2916 0.1121 0.065 Uiso 1 1 calc R . .
C8 C -0.2033(9) 0.3041(8) 0.1456(7) 0.055(3) Uani 1 1 d . . .
H8 H -0.2330 0.3198 0.1906 0.066 Uiso 1 1 calc R . .
C9 C -0.3108(10) 0.2449(7) -0.0141(7) 0.052(3) Uani 1 1 d . . .
C10 C -0.4050(9) 0.2120(10) 0.0113(9) 0.076(4) Uani 1 1 d . . .
H10A H -0.4296 0.2005 0.0651 0.091 Uiso 1 1 calc R . .
H10B H -0.4476 0.2000 -0.0243 0.091 Uiso 1 1 calc R . .
C11 C 0.1798(8) 0.0706(7) 0.4283(5) 0.037(2) Uani 1 1 d . . .
H11A H 0.2340 0.0485 0.4722 0.045 Uiso 1 1 calc R . .
H11B H 0.1382 0.0178 0.4354 0.045 Uiso 1 1 calc R . .
C12 C 0.1492(8) 0.4962(7) 0.1763(5) 0.037(2) Uani 1 1 d . . .
H12A H 0.1848 0.5544 0.1620 0.044 Uiso 1 1 calc R . .
H12B H 0.0869 0.5115 0.1394 0.044 Uiso 1 1 calc R . .
C21 C 0.3939(4) 0.0629(5) 0.3415(4) 0.036(2) Uani 1 1 d G . .
C22 C 0.4350(5) -0.0179(5) 0.4093(3) 0.052(3) Uani 1 1 d G . .
H22 H 0.3862 -0.0448 0.4522 0.062 Uiso 1 1 calc R . .
C23 C 0.5474(5) -0.0594(4) 0.4144(4) 0.053(3) Uani 1 1 d G . .
H23 H 0.5755 -0.1146 0.4607 0.064 Uiso 1 1 calc R . .
C24 C 0.6188(4) -0.0200(5) 0.3516(5) 0.056(3) Uani 1 1 d G . .
H24 H 0.6957 -0.0483 0.3550 0.068 Uiso 1 1 calc R . .
C25 C 0.5777(5) 0.0608(5) 0.2837(4) 0.066(4) Uani 1 1 d G . .
H25 H 0.6265 0.0877 0.2408 0.080 Uiso 1 1 calc R . .
C26 C 0.4653(5) 0.1022(4) 0.2787(3) 0.049(3) Uani 1 1 d G . .
H26 H 0.4372 0.1575 0.2323 0.059 Uiso 1 1 calc R . .
C31 C 0.2032(5) 0.0436(4) 0.2750(4) 0.035(2) Uani 1 1 d G . .
C32 C 0.2235(5) -0.0589(4) 0.3097(3) 0.044(3) Uani 1 1 d G . .
H32 H 0.2565 -0.0918 0.3613 0.052 Uiso 1 1 calc R . .
C33 C 0.1957(6) -0.1134(3) 0.2689(4) 0.056(3) Uani 1 1 d G . .
H33 H 0.2096 -0.1835 0.2926 0.067 Uiso 1 1 calc R . .
C34 C 0.1475(6) -0.0654(5) 0.1934(4) 0.055(3) Uani 1 1 d G . .
H34 H 0.1285 -0.1026 0.1656 0.066 Uiso 1 1 calc R . .
C35 C 0.1271(6) 0.0372(5) 0.1588(3) 0.055(3) Uani 1 1 d G . .
H35 H 0.0942 0.0700 0.1072 0.067 Uiso 1 1 calc R . .
C36 C 0.1550(5) 0.0916(3) 0.1996(4) 0.041(2) Uani 1 1 d G . .
H36 H 0.1410 0.1617 0.1759 0.049 Uiso 1 1 calc R . .
C41 C 0.0900(5) 0.1967(5) 0.5155(3) 0.035(2) Uani 1 1 d G . .
C42 C 0.0660(5) 0.1185(4) 0.5832(4) 0.038(2) Uani 1 1 d G . .
H42 H 0.0468 0.0629 0.5776 0.046 Uiso 1 1 calc R . .
C43 C 0.0700(5) 0.1217(4) 0.6591(3) 0.043(3) Uani 1 1 d G . .
H43 H 0.0535 0.0682 0.7054 0.052 Uiso 1 1 calc R . .
C44 C 0.0981(6) 0.2030(5) 0.6672(3) 0.051(3) Uani 1 1 d G . .
H44 H 0.1008 0.2051 0.7190 0.061 Uiso 1 1 calc R . .
C45 C 0.1221(6) 0.2812(4) 0.5995(4) 0.049(3) Uani 1 1 d G . .
H45 H 0.1413 0.3367 0.6050 0.059 Uiso 1 1 calc R . .
C46 C 0.1181(5) 0.2780(4) 0.5236(3) 0.038(2) Uani 1 1 d G . .
H46 H 0.1346 0.3314 0.4773 0.045 Uiso 1 1 calc R . .
C51 C -0.0567(4) 0.1734(5) 0.4125(4) 0.036(2) Uani 1 1 d G . .
C52 C -0.0817(4) 0.1393(5) 0.3553(3) 0.041(2) Uani 1 1 d G . .
H52 H -0.0242 0.1188 0.3233 0.049 Uiso 1 1 calc R . .
C53 C -0.1910(5) 0.1353(5) 0.3450(3) 0.043(3) Uani 1 1 d G . .
H53 H -0.2081 0.1121 0.3059 0.051 Uiso 1 1 calc R . .
C54 C -0.2751(4) 0.1653(5) 0.3919(4) 0.049(3) Uani 1 1 d G . .
H54 H -0.3498 0.1626 0.3849 0.059 Uiso 1 1 calc R . .
C55 C -0.2501(4) 0.1993(5) 0.4491(4) 0.043(3) Uani 1 1 d G . .
H55 H -0.3076 0.2199 0.4812 0.051 Uiso 1 1 calc R . .
C56 C -0.1408(5) 0.2034(5) 0.4594(3) 0.039(2) Uani 1 1 d G . .
H56 H -0.1237 0.2266 0.4985 0.047 Uiso 1 1 calc R . .
C61 C -0.0421(4) 0.5004(4) 0.2847(4) 0.036(2) Uani 1 1 d G . .
C62 C -0.0821(5) 0.6017(4) 0.2541(4) 0.039(2) Uani 1 1 d G . .
H62 H -0.0324 0.6459 0.2299 0.047 Uiso 1 1 calc R . .
C63 C -0.1948(5) 0.6382(3) 0.2590(4) 0.041(2) Uani 1 1 d G . .
H63 H -0.2222 0.7074 0.2381 0.050 Uiso 1 1 calc R . .
C64 C -0.2675(4) 0.5734(5) 0.2945(4) 0.046(3) Uani 1 1 d G . .
H64 H -0.3445 0.5984 0.2979 0.055 Uiso 1 1 calc R . .
C65 C -0.2275(5) 0.4722(4) 0.3251(4) 0.056(3) Uani 1 1 d G . .
H65 H -0.2772 0.4279 0.3494 0.067 Uiso 1 1 calc R . .
C66 C -0.1148(5) 0.4357(3) 0.3202(4) 0.049(3) Uani 1 1 d G . .
H66 H -0.0874 0.3665 0.3411 0.059 Uiso 1 1 calc R . .
C71 C 0.1659(5) 0.5170(4) 0.3310(3) 0.032(2) Uani 1 1 d G . .
C72 C 0.2649(5) 0.5499(5) 0.3034(3) 0.039(2) Uani 1 1 d G . .
H72 H 0.3018 0.5395 0.2580 0.047 Uiso 1 1 calc R . .
C73 C 0.3100(4) 0.5981(5) 0.3423(4) 0.048(3) Uani 1 1 d G . .
H73 H 0.3777 0.6206 0.3234 0.058 Uiso 1 1 calc R . .
C74 C 0.2561(5) 0.6134(4) 0.4087(4) 0.046(3) Uani 1 1 d G . .
H74 H 0.2870 0.6463 0.4353 0.055 Uiso 1 1 calc R . .
C75 C 0.1571(5) 0.5804(5) 0.4363(3) 0.042(3) Uani 1 1 d G . .
H75 H 0.1203 0.5909 0.4817 0.051 Uiso 1 1 calc R . .
C76 C 0.1120(4) 0.5322(5) 0.3974(4) 0.041(2) Uani 1 1 d G . .
H76 H 0.0444 0.5097 0.4163 0.049 Uiso 1 1 calc R . .
C81 C 0.3854(4) 0.4183(5) 0.1690(4) 0.035(2) Uani 1 1 d G . .
C82 C 0.4591(6) 0.3737(4) 0.2328(3) 0.049(3) Uani 1 1 d G . .
H82 H 0.4418 0.3207 0.2792 0.059 Uiso 1 1 calc R . .
C83 C 0.5579(5) 0.4065(5) 0.2287(4) 0.055(3) Uani 1 1 d G . .
H83 H 0.6083 0.3760 0.2723 0.066 Uiso 1 1 calc R . .
C84 C 0.5831(4) 0.4840(5) 0.1608(4) 0.058(3) Uani 1 1 d G . .
H84 H 0.6507 0.5064 0.1581 0.069 Uiso 1 1 calc R . .
C85 C 0.5095(6) 0.5286(5) 0.0970(4) 0.052(3) Uani 1 1 d G . .
H85 H 0.5267 0.5815 0.0506 0.062 Uiso 1 1 calc R . .
C86 C 0.4106(5) 0.4958(5) 0.1011(3) 0.044(3) Uani 1 1 d G . .
H86 H 0.3603 0.5263 0.0575 0.053 Uiso 1 1 calc R . .
C91 C 0.2350(6) 0.3701(5) 0.0845(3) 0.040(2) Uani 1 1 d G . .
C92 C 0.2858(6) 0.2811(4) 0.0779(3) 0.055(3) Uani 1 1 d G . .
H92 H 0.3259 0.2301 0.1220 0.066 Uiso 1 1 calc R . .
C93 C 0.2780(6) 0.2666(4) 0.0069(4) 0.052(3) Uani 1 1 d G . .
H93 H 0.3127 0.2058 0.0023 0.062 Uiso 1 1 calc R . .
C94 C 0.2193(6) 0.3412(5) -0.0576(3) 0.049(3) Uani 1 1 d G . .
H94 H 0.2140 0.3314 -0.1061 0.059 Uiso 1 1 calc R . .
C95 C 0.1686(5) 0.4302(5) -0.0510(3) 0.049(3) Uani 1 1 d G . .
H95 H 0.1285 0.4812 -0.0950 0.059 Uiso 1 1 calc R . .
C96 C 0.1764(5) 0.4446(4) 0.0201(4) 0.041(2) Uani 1 1 d G . .
H96 H 0.1417 0.5055 0.0246 0.049 Uiso 1 1 calc R . .
Cl3 Cl 0.4732(3) 0.2829(2) 0.6034(2) 0.0755(10) Uani 1 1 d . . .
Cl4 Cl 0.5252(2) 0.4136(2) 0.4422(2) 0.0685(9) Uani 1 1 d . . .
C1S C 0.4184(10) 0.3710(10) 0.5117(8) 0.069(4) Uani 1 1 d . . .
H1SA H 0.3703 0.4276 0.5212 0.082 Uiso 1 1 calc R . .
H1SB H 0.3720 0.3415 0.4885 0.082 Uiso 1 1 calc R . .
Cl5A Cl 0.4615(12) 1.0158(10) 0.1060(8) 0.056(4) Uiso 0.25 1 d P A 1
Cl6A Cl 0.5679(8) 0.8211(7) 0.1586(6) 0.029(2) Uiso 0.25 1 d P A 1
C2SA C 0.486(4) 0.918(4) 0.187(3) 0.033(13) Uiso 0.25 1 d P A 1
H2SC H 0.4156 0.8984 0.2125 0.040 Uiso 0.25 1 calc PR A 1
H2SD H 0.5272 0.9300 0.2261 0.040 Uiso 0.25 1 calc PR A 1
Cl5B Cl 0.4278(11) 1.0053(9) 0.0993(7) 0.044(3) Uiso 0.25 1 d P B 2
Cl6B Cl 0.5341(8) 0.7982(7) 0.1790(6) 0.030(2) Uiso 0.25 1 d P B 2
C2SB C 0.468(4) 0.900(3) 0.183(3) 0.026(12) Uiso 0.25 1 d P B 2
H2SA H 0.5134 0.9182 0.2156 0.031 Uiso 0.25 1 calc PR B 2
H2SB H 0.3994 0.8852 0.2142 0.031 Uiso 0.25 1 calc PR B 2
Cl7A Cl 0.8086(8) 1.0141(7) 0.1467(6) 0.037(2) Uiso 0.25 1 d P C 1
Cl7B Cl 0.7645(8) 0.9871(7) 0.1539(5) 0.031(2) Uiso 0.25 1 d P C 2
Cl8A Cl 0.9253(8) 0.8931(7) 0.0658(5) 0.028(2) Uiso 0.25 1 d P C 1
Cl8B Cl 0.8861(8) 0.8672(7) 0.0757(5) 0.031(2) Uiso 0.25 1 d P C 2
C3S C 0.8106(15) 0.9910(13) 0.0618(11) 0.035(4) Uiso 0.50 1 d P . .
H3SA H 0.7418 0.9710 0.0579 0.042 Uiso 0.50 1 d PR C .
H3SB H 0.8185 1.0498 0.0154 0.042 Uiso 0.50 1 d 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 Cl1 2.490(2) . ?
Ru1 P1 2.371(2) . ?
Ru1 P2 2.342(3) . ?
Ru1 P3 2.325(2) . ?
Ru1 P4 2.361(3) . ?
Ru1 C1 2.042(10) . ?
Cl2 C9 1.743(12) . ?
P1 C11 1.858(10) . ?
P1 C21 1.839(5) . ?
P1 C31 1.838(5) . ?
P2 C11 1.865(9) . ?
P2 C41 1.806(5) . ?
P2 C51 1.849(5) . ?
P3 C12 1.829(9) . ?
P3 C61 1.839(5) . ?
P3 C71 1.842(5) . ?
P4 C12 1.843(9) . ?
P4 C81 1.824(5) . ?
P4 C91 1.845(5) . ?
C1 C2 1.109(13) . ?
C2 C3 1.478(14) . ?
C3 C4 1.430(14) . ?
C3 C8 1.437(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.317(13) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(15) . ?
C6 C7 1.390(15) . ?
C6 C9 1.475(14) . ?
C7 H7 0.9500 . ?
C7 C8 1.372(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.330(15) . ?
C10 H10A 0.9500 . ?
C10 H10B 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C21 C22 1.3900 . ?
C21 C26 1.3900 . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C31 C32 1.3900 . ?
C31 C36 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C34 1.3900 . ?
C34 H34 0.9500 . ?
C34 C35 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 H62 0.9500 . ?
C62 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C66 1.3900 . ?
C66 H66 0.9500 . ?
C71 C72 1.3900 . ?
C71 C76 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C81 C82 1.3900 . ?
C81 C86 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C92 H92 0.9500 . ?
C92 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C96 1.3900 . ?
C96 H96 0.9500 . ?
Cl3 C1S 1.754(13) . ?
Cl4 C1S 1.776(13) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
Cl5A C2SA 1.62(5) . ?
Cl6A C2SA 1.79(5) . ?
C2SA H2SC 0.9900 . ?
C2SA H2SD 0.9900 . ?
Cl5B C2SB 1.73(4) . ?
Cl6B C2SB 1.59(5) . ?
C2SB H2SA 0.9900 . ?
C2SB H2SB 0.9900 . ?
Cl7A C3S 1.69(2) . ?
Cl7B C3S 1.69(2) . ?
Cl8A C3S 1.79(2) . ?
Cl8B C3S 1.82(2) . ?
C3S H3SA 0.9702 . ?
C3S H3SB 0.9699 . ?

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 82.03(8) . . ?
P2 Ru1 Cl1 83.41(8) . . ?
P2 Ru1 P1 71.77(8) . . ?
P2 Ru1 P4 174.94(9) . . ?
P3 Ru1 Cl1 96.86(8) . . ?
P3 Ru1 P1 178.45(9) . . ?
P3 Ru1 P2 107.06(9) . . ?
P3 Ru1 P4 71.39(9) . . ?
P4 Ru1 Cl1 101.52(8) . . ?
P4 Ru1 P1 109.86(9) . . ?
C1 Ru1 Cl1 177.3(2) . . ?
C1 Ru1 P1 96.1(2) . . ?
C1 Ru1 P2 94.1(2) . . ?
C1 Ru1 P3 85.0(3) . . ?
C1 Ru1 P4 81.0(2) . . ?
C11 P1 Ru1 94.6(3) . . ?
C21 P1 Ru1 121.6(2) . . ?
C21 P1 C11 105.9(4) . . ?
C31 P1 Ru1 126.1(2) . . ?
C31 P1 C11 104.3(4) . . ?
C31 P1 C21 101.1(3) . . ?
C11 P2 Ru1 95.4(3) . . ?
C41 P2 Ru1 124.8(2) . . ?
C41 P2 C11 103.5(4) . . ?
C41 P2 C51 102.7(3) . . ?
C51 P2 Ru1 120.7(2) . . ?
C51 P2 C11 106.6(4) . . ?
C12 P3 Ru1 94.7(3) . . ?
C12 P3 C61 106.2(4) . . ?
C12 P3 C71 106.8(4) . . ?
C61 P3 Ru1 122.6(2) . . ?
C61 P3 C71 101.3(3) . . ?
C71 P3 Ru1 122.9(2) . . ?
C12 P4 Ru1 93.2(3) . . ?
C12 P4 C91 105.6(4) . . ?
C81 P4 Ru1 125.1(2) . . ?
C81 P4 C12 105.1(4) . . ?
C81 P4 C91 102.0(3) . . ?
C91 P4 Ru1 122.3(2) . . ?
C2 C1 Ru1 176.1(10) . . ?
C1 C2 C3 169.3(12) . . ?
C4 C3 C2 123.8(9) . . ?
C4 C3 C8 115.3(9) . . ?
C8 C3 C2 120.9(10) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(10) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 117.9 . . ?
C4 C5 C6 124.2(11) . . ?
C6 C5 H5 117.9 . . ?
C5 C6 C9 124.8(11) . . ?
C7 C6 C5 117.1(9) . . ?
C7 C6 C9 118.0(11) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(12) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.0 . . ?
C7 C8 C3 122.0(12) . . ?
C7 C8 H8 119.0 . . ?
C6 C9 Cl2 115.8(9) . . ?
C10 C9 Cl2 115.7(9) . . ?
C10 C9 C6 128.5(12) . . ?
C9 C10 H10A 120.0 . . ?
C9 C10 H10B 120.0 . . ?
H10A C10 H10B 120.0 . . ?
P1 C11 P2 95.8(4) . . ?
P1 C11 H11A 112.6 . . ?
P1 C11 H11B 112.6 . . ?
P2 C11 H11A 112.6 . . ?
P2 C11 H11B 112.6 . . ?
H11A C11 H11B 110.1 . . ?
P3 C12 P4 96.3(4) . . ?
P3 C12 H12A 112.5 . . ?
P3 C12 H12B 112.5 . . ?
P4 C12 H12A 112.5 . . ?
P4 C12 H12B 112.5 . . ?
H12A C12 H12B 110.0 . . ?
C22 C21 P1 122.5(4) . . ?
C22 C21 C26 120.0 . . ?
C26 C21 P1 117.4(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.0 . . ?
C25 C26 C21 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C31 P1 120.1(4) . . ?
C32 C31 C36 120.0 . . ?
C36 C31 P1 119.9(4) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0 . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C31 C36 H36 120.0 . . ?
C35 C36 C31 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P2 119.5(4) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 P2 120.5(4) . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
C52 C51 P2 119.0(3) . . ?
C52 C51 C56 120.0 . . ?
C56 C51 P2 120.7(3) . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C51 C56 H56 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C62 C61 P3 121.1(4) . . ?
C62 C61 C66 120.0 . . ?
C66 C61 P3 118.9(4) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C64 C63 H63 120.0 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C61 C66 H66 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C72 C71 P3 120.6(3) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 P3 119.4(4) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C75 C76 C71 120.0 . . ?
C75 C76 H76 120.0 . . ?
C82 C81 P4 119.0(4) . . ?
C82 C81 C86 120.0 . . ?
C86 C81 P4 120.6(4) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C81 C86 H86 120.0 . . ?
C85 C86 C81 120.0 . . ?
C85 C86 H86 120.0 . . ?
C92 C91 P4 117.5(4) . . ?
C92 C91 C96 120.0 . . ?
C96 C91 P4 122.5(4) . . ?
C91 C92 H92 120.0 . . ?
C91 C92 C93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C93 C94 C95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C94 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
Cl3 C1S Cl4 111.5(7) . . ?
Cl3 C1S H1SA 109.3 . . ?
Cl3 C1S H1SB 109.3 . . ?
Cl4 C1S H1SA 109.3 . . ?
Cl4 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl5A C2SA Cl6A 107(3) . . ?
Cl5A C2SA H2SC 110.2 . . ?
Cl5A C2SA H2SD 110.2 . . ?
Cl6A C2SA H2SC 110.2 . . ?
Cl6A C2SA H2SD 110.2 . . ?
H2SC C2SA H2SD 108.5 . . ?
Cl5B C2SB H2SA 106.3 . . ?
Cl5B C2SB H2SB 106.3 . . ?
Cl6B C2SB Cl5B 124(3) . . ?
Cl6B C2SB H2SA 106.3 . . ?
Cl6B C2SB H2SB 106.3 . . ?
H2SA C2SB H2SB 106.4 . . ?
Cl7A C3S Cl7B 24.5(4) . . ?
Cl7A C3S Cl8A 108.8(10) . . ?
Cl7A C3S Cl8B 111.4(11) . . ?
Cl7A C3S H3SA 109.4 . . ?
Cl7A C3S H3SB 109.9 . . ?
Cl7B C3S Cl8A 112.7(11) . . ?
Cl7B C3S Cl8B 106.1(11) . . ?
Cl7B C3S H3SA 85.7 . . ?
Cl7B C3S H3SB 126.2 . . ?
Cl8A C3S Cl8B 20.7(4) . . ?
Cl8A C3S H3SA 109.4 . . ?
Cl8A C3S H3SB 109.8 . . ?
Cl8B C3S H3SA 89.7 . . ?
Cl8B C3S H3SB 124.5 . . ?
H3SA C3S H3SB 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 1 1 0.0244 -0.0000 0.9996 1.0008 0.0435 -0.0249 -0.0196
0 -1 -1 0.0244 0.0000 -0.9996 -1.0008 -0.0435 0.0249 0.0196
0 1 -2 0.0721 0.0040 1.0056 -1.9942 0.0560 0.1010 -0.0014
0 -1 2 0.0721 -0.0040 -1.0056 1.9942 -0.0560 -0.1010 0.0014
-1 -1 -1 0.0656 -0.9997 -1.0014 -1.0032 -0.0135 0.0142 0.0691
1 1 0 0.0618 1.0010 1.0034 0.0048 0.0176 0.0277 -0.0630
-1 0 0 0.0737 -0.9997 -0.0018 -0.0024 0.0300 -0.0106 0.0495
1 0 1 0.0700 0.9983 -0.0002 1.0007 -0.0342 -0.0313 -0.0556
####################################################################### 
# 
# 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_[6b]_jml1380
_database_code_depnum_ccdc_archive 'CCDC 1029207'
_audit_update_record             
;
2014-10-14 deposited with the CCDC.
2014-12-22 downloaded from the CCDC.
;
_audit_creation_date             2014-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C62 H54 Cl2 P4 Ru, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C63.50 H57 Cl5 P4 Ru'
_chemical_formula_weight         1222.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C62 H54 Cl2 P4 Ru1'
_chemical_oxdiff_usercomment     "Samantha's sge1-12"
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'

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

_cell_length_a                   11.3506(3)
_cell_length_b                   12.3819(3)
_cell_length_c                   21.4222(5)
_cell_angle_alpha                80.7264(18)
_cell_angle_beta                 74.684(2)
_cell_angle_gamma                83.7147(19)
_cell_volume                     2858.75(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27948
_cell_measurement_temperature    110.05(10)
_cell_measurement_theta_max      31.9540
_cell_measurement_theta_min      3.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.660
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1254
_exptl_crystal_size_max          0.2714
_exptl_crystal_size_mid          0.205
_exptl_crystal_size_min          0.1432
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            52246
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.215
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      110.05(10)
_diffrn_detector_area_resol_mean 16.1450
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega    5.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   77.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  2 omega    1.00   89.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   77.0000 -120.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega  -13.00   66.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -99.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   94.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   19.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
  5 omega  -43.00   57.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -77.0000  120.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega   -3.00   97.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735   77.0000   90.0000 100

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00   45.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -77.0000 -180.0000 89

#__ type_ start__ end____ width___ exp.time_
  8 omega  -46.00   52.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5735  -37.0000 -150.0000 98
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0231413000
_diffrn_orient_matrix_UB_12      0.0243368000
_diffrn_orient_matrix_UB_13      -0.0327203000
_diffrn_orient_matrix_UB_21      -0.0450705000
_diffrn_orient_matrix_UB_22      0.0443362000
_diffrn_orient_matrix_UB_23      0.0050178000
_diffrn_orient_matrix_UB_31      0.0406436000
_diffrn_orient_matrix_UB_32      0.0287719000
_diffrn_orient_matrix_UB_33      0.0102759000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15696
_reflns_number_total             18443
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.261
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         18443
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0381P)²+3.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
jml 1380
One of the dichloromethane molecules was disordered over a special position, and has been modelled in two positions with an occupancy fixed at 0.5. One of the chlorines in this molecule was restrained to be approx. isotropic.
;
_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(Cl6) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3. Others
 Fixed Sof: Cl6(0.5) Cl5(0.5) C64(0.5) H64A(0.5) H64B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C50(H50A,H50B), C63(H63A,H63B), C64(H64A,H64B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C10(H10), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20),
 C21(H21), C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C33(H33), C34(H34), C35(H35), C36(H36), C37(H37), C39(H39),
 C40(H40), C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48),
  C49(H49), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62)
4.c X=CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.42236(16) 0.35139(16) 0.71381(9) 0.0179(3) Uani 1 1 d . . . . .
C2 C 0.39300(19) 0.43321(17) 0.68335(10) 0.0225(4) Uani 1 1 d . . . . .
C3 C 0.34158(19) 0.53123(15) 0.65128(10) 0.0203(4) Uani 1 1 d . . . . .
C4 C 0.40681(19) 0.58601(16) 0.59108(10) 0.0210(4) Uani 1 1 d . . . . .
C5 C 0.3480(2) 0.67712(16) 0.56178(10) 0.0211(4) Uani 1 1 d . . . . .
H5 H 0.3898 0.7131 0.5205 0.025 Uiso 1 1 calc R . . . .
C6 C 0.22952(19) 0.71764(15) 0.59086(10) 0.0203(4) Uani 1 1 d . . . . .
C7 C 0.1780(2) 0.81725(17) 0.55600(10) 0.0226(4) Uani 1 1 d . . . . .
C8 C 0.2313(2) 0.91060(17) 0.53493(11) 0.0263(4) Uani 1 1 d . . . . .
H8A H 0.3093 0.9177 0.5418 0.032 Uiso 1 1 calc R . . . .
H8B H 0.1916 0.9706 0.5129 0.032 Uiso 1 1 calc R . . . .
C9 C 0.16657(19) 0.66749(16) 0.65253(10) 0.0215(4) Uani 1 1 d . . . . .
C10 C 0.22442(19) 0.57454(16) 0.68065(10) 0.0222(4) Uani 1 1 d . . . . .
H10 H 0.1823 0.5387 0.7219 0.027 Uiso 1 1 calc R . . . .
C11 C 0.5372(2) 0.54823(18) 0.56104(11) 0.0271(4) Uani 1 1 d . . . . .
H11A H 0.5667 0.5930 0.5187 0.041 Uiso 1 1 calc GR . . . .
H11B H 0.5412 0.4711 0.5548 0.041 Uiso 1 1 calc GR . . . .
H11C H 0.5887 0.5560 0.5901 0.041 Uiso 1 1 calc GR . . . .
C12 C 0.0450(2) 0.71188(18) 0.69009(11) 0.0280(4) Uani 1 1 d . . . . .
H12A H 0.0334 0.7904 0.6751 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.0424 0.7008 0.7368 0.042 Uiso 1 1 calc GR . . . .
H12C H -0.0203 0.6734 0.6830 0.042 Uiso 1 1 calc GR . . . .
C13 C 0.57072(17) 0.22383(15) 0.91183(9) 0.0170(3) Uani 1 1 d . . . . .
C14 C 0.68575(19) 0.26608(19) 0.89054(10) 0.0260(4) Uani 1 1 d . . . . .
H14 H 0.7041 0.3171 0.8517 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7738(2) 0.2343(2) 0.92562(11) 0.0301(5) Uani 1 1 d . . . . .
H15 H 0.8520 0.2634 0.9107 0.036 Uiso 1 1 calc R . . . .
C16 C 0.7477(2) 0.16029(19) 0.98225(10) 0.0266(4) Uani 1 1 d . . . . .
H16 H 0.8079 0.1385 1.0061 0.032 Uiso 1 1 calc R . . . .
C17 C 0.6337(2) 0.11783(18) 1.00422(10) 0.0263(4) Uani 1 1 d . . . . .
H17 H 0.6154 0.0677 1.0434 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5457(2) 0.14882(17) 0.96860(10) 0.0229(4) Uani 1 1 d . . . . .
H18 H 0.4682 0.1184 0.9833 0.028 Uiso 1 1 calc R . . . .
C19 C 0.42789(18) 0.41438(16) 0.87917(10) 0.0196(4) Uani 1 1 d . . . . .
C20 C 0.4244(2) 0.50015(18) 0.82916(11) 0.0286(4) Uani 1 1 d . . . . .
H20 H 0.4413 0.4856 0.7853 0.034 Uiso 1 1 calc R . . . .
C21 C 0.3963(3) 0.60726(19) 0.84285(13) 0.0376(6) Uani 1 1 d . . . . .
H21 H 0.3940 0.6655 0.8083 0.045 Uiso 1 1 calc R . . . .
C22 C 0.3716(3) 0.6298(2) 0.90615(14) 0.0408(6) Uani 1 1 d . . . . .
H22 H 0.3529 0.7033 0.9151 0.049 Uiso 1 1 calc R . . . .
C23 C 0.3741(3) 0.5450(2) 0.95663(13) 0.0435(7) Uani 1 1 d . . . . .
H23 H 0.3568 0.5602 1.0004 0.052 Uiso 1 1 calc R . . . .
C24 C 0.4020(3) 0.4377(2) 0.94336(11) 0.0336(5) Uani 1 1 d . . . . .
H24 H 0.4036 0.3797 0.9781 0.040 Uiso 1 1 calc R . . . .
C25 C 0.31539(17) 0.20797(16) 0.90592(9) 0.0181(3) Uani 1 1 d . . . . .
H25A H 0.3286 0.1380 0.9337 0.022 Uiso 1 1 calc R . . . .
H25B H 0.2552 0.2581 0.9319 0.022 Uiso 1 1 calc R . . . .
C26 C 0.19499(17) 0.06020(16) 0.85323(9) 0.0184(3) Uani 1 1 d . . . . .
C27 C 0.08499(18) 0.05290(17) 0.90183(9) 0.0216(4) Uani 1 1 d . . . . .
H27 H 0.0513 0.1143 0.9238 0.026 Uiso 1 1 calc R . . . .
C28 C 0.0248(2) -0.04337(19) 0.91813(11) 0.0268(4) Uani 1 1 d . . . . .
H28 H -0.0495 -0.0480 0.9514 0.032 Uiso 1 1 calc R . . . .
C29 C 0.0737(2) -0.13296(18) 0.88555(12) 0.0284(4) Uani 1 1 d . . . . .
H29 H 0.0322 -0.1987 0.8963 0.034 Uiso 1 1 calc R . . . .
C30 C 0.1823(2) -0.12656(18) 0.83757(12) 0.0281(4) Uani 1 1 d . . . . .
H30 H 0.2155 -0.1879 0.8154 0.034 Uiso 1 1 calc R . . . .
C31 C 0.24334(19) -0.03010(17) 0.82156(10) 0.0228(4) Uani 1 1 d . . . . .
H31 H 0.3184 -0.0263 0.7888 0.027 Uiso 1 1 calc R . . . .
C32 C 0.14693(17) 0.28751(16) 0.82175(9) 0.0181(3) Uani 1 1 d . . . . .
C33 C 0.1256(2) 0.38518(17) 0.84835(10) 0.0244(4) Uani 1 1 d . . . . .
H33 H 0.1761 0.4009 0.8742 0.029 Uiso 1 1 calc R . . . .
C34 C 0.0300(2) 0.45993(19) 0.83705(11) 0.0290(4) Uani 1 1 d . . . . .
H34 H 0.0147 0.5260 0.8560 0.035 Uiso 1 1 calc R . . . .
C35 C -0.0424(2) 0.43883(19) 0.79863(11) 0.0279(4) Uani 1 1 d . . . . .
H35 H -0.1072 0.4905 0.7910 0.034 Uiso 1 1 calc R . . . .
C36 C -0.0212(2) 0.34255(18) 0.77102(11) 0.0271(4) Uani 1 1 d . . . . .
H36 H -0.0704 0.3285 0.7440 0.033 Uiso 1 1 calc R . . . .
C37 C 0.07230(19) 0.26686(17) 0.78300(10) 0.0231(4) Uani 1 1 d . . . . .
H37 H 0.0859 0.2002 0.7647 0.028 Uiso 1 1 calc R . . . .
C38 C 0.37802(19) 0.17267(16) 0.61366(10) 0.0207(4) Uani 1 1 d . . . . .
C39 C 0.2736(2) 0.24145(19) 0.63067(12) 0.0283(4) Uani 1 1 d . . . . .
H39 H 0.2513 0.2662 0.6722 0.034 Uiso 1 1 calc R . . . .
C40 C 0.2010(3) 0.2744(2) 0.58634(15) 0.0412(6) Uani 1 1 d . . . . .
H40 H 0.1288 0.3211 0.5980 0.049 Uiso 1 1 calc R . . . .
C41 C 0.2344(3) 0.2389(2) 0.52561(14) 0.0439(7) Uani 1 1 d . . . . .
H41 H 0.1849 0.2614 0.4957 0.053 Uiso 1 1 calc R . . . .
C42 C 0.3387(3) 0.1714(2) 0.50823(12) 0.0373(6) Uani 1 1 d . . . . .
H42 H 0.3616 0.1481 0.4663 0.045 Uiso 1 1 calc R . . . .
C43 C 0.4107(2) 0.13728(18) 0.55199(10) 0.0275(4) Uani 1 1 d . . . . .
H43 H 0.4821 0.0898 0.5402 0.033 Uiso 1 1 calc R . . . .
C44 C 0.50935(19) -0.01317(15) 0.66698(9) 0.0185(3) Uani 1 1 d . . . . .
C45 C 0.4148(2) -0.07747(16) 0.66757(10) 0.0222(4) Uani 1 1 d . . . . .
H45 H 0.3372 -0.0433 0.6643 0.027 Uiso 1 1 calc R . . . .
C46 C 0.4341(2) -0.19094(17) 0.67298(11) 0.0265(4) Uani 1 1 d . . . . .
H46 H 0.3691 -0.2340 0.6740 0.032 Uiso 1 1 calc R . . . .
C47 C 0.5469(2) -0.24166(17) 0.67694(11) 0.0287(4) Uani 1 1 d . . . . .
H47 H 0.5598 -0.3193 0.6802 0.034 Uiso 1 1 calc R . . . .
C48 C 0.6414(2) -0.17876(17) 0.67615(11) 0.0279(4) Uani 1 1 d . . . . .
H48 H 0.7192 -0.2134 0.6786 0.033 Uiso 1 1 calc R . . . .
C49 C 0.6226(2) -0.06536(16) 0.67184(10) 0.0232(4) Uani 1 1 d . . . . .
H49 H 0.6873 -0.0230 0.6722 0.028 Uiso 1 1 calc R . . . .
C50 C 0.62338(18) 0.19512(16) 0.62172(9) 0.0180(3) Uani 1 1 d . . . . .
H50A H 0.6100 0.2606 0.5905 0.022 Uiso 1 1 calc R . . . .
H50B H 0.6838 0.1415 0.5988 0.022 Uiso 1 1 calc R . . . .
C51 C 0.80098(17) 0.14131(15) 0.70093(9) 0.0167(3) Uani 1 1 d . . . . .
C52 C 0.8951(2) 0.12133(19) 0.64641(11) 0.0291(5) Uani 1 1 d . . . . .
H52 H 0.8876 0.1521 0.6039 0.035 Uiso 1 1 calc R . . . .
C53 C 0.9997(2) 0.0569(2) 0.65372(13) 0.0355(5) Uani 1 1 d . . . . .
H53 H 1.0637 0.0440 0.6163 0.043 Uiso 1 1 calc R . . . .
C54 C 1.0111(2) 0.01141(19) 0.71519(13) 0.0310(5) Uani 1 1 d . . . . .
H54 H 1.0829 -0.0328 0.7201 0.037 Uiso 1 1 calc R . . . .
C55 C 0.9185(2) 0.03013(19) 0.76948(12) 0.0292(5) Uani 1 1 d . . . . .
H55 H 0.9265 -0.0016 0.8117 0.035 Uiso 1 1 calc R . . . .
C56 C 0.81310(19) 0.09527(17) 0.76285(10) 0.0216(4) Uani 1 1 d . . . . .
H56 H 0.7497 0.1082 0.8005 0.026 Uiso 1 1 calc R . . . .
C57 C 0.73043(17) 0.36269(15) 0.66427(9) 0.0174(3) Uani 1 1 d . . . . .
C58 C 0.7996(2) 0.38795(18) 0.60017(11) 0.0283(4) Uani 1 1 d . . . . .
H58 H 0.8103 0.3368 0.5702 0.034 Uiso 1 1 calc R . . . .
C59 C 0.8530(2) 0.4875(2) 0.58004(14) 0.0380(6) Uani 1 1 d . . . . .
H59 H 0.8995 0.5043 0.5362 0.046 Uiso 1 1 calc R . . . .
C60 C 0.8387(2) 0.5619(2) 0.62329(14) 0.0363(6) Uani 1 1 d . . . . .
H60 H 0.8765 0.6295 0.6095 0.044 Uiso 1 1 calc R . . . .
C61 C 0.7692(2) 0.53822(17) 0.68698(12) 0.0298(5) Uani 1 1 d . . . . .
H61 H 0.7592 0.5896 0.7168 0.036 Uiso 1 1 calc R . . . .
C62 C 0.71399(19) 0.43906(15) 0.70733(10) 0.0209(4) Uani 1 1 d . . . . .
H62 H 0.6650 0.4236 0.7507 0.025 Uiso 1 1 calc R . . . .
Cl1 Cl 0.52070(4) 0.02842(4) 0.82544(2) 0.01870(8) Uani 1 1 d . . . . .
Cl2 Cl 0.03785(6) 0.80612(5) 0.53806(3) 0.03696(13) Uani 1 1 d . . . . .
P1 P 0.46028(4) 0.27199(4) 0.86314(2) 0.01451(9) Uani 1 1 d . . . . .
P2 P 0.27312(4) 0.18721(4) 0.83129(2) 0.01491(9) Uani 1 1 d . . . . .
P3 P 0.47951(4) 0.13421(4) 0.66815(2) 0.01512(9) Uani 1 1 d . . . . .
P4 P 0.66486(4) 0.23030(4) 0.69330(2) 0.01366(8) Uani 1 1 d . . . . .
Ru1 Ru 0.47021(2) 0.20695(2) 0.76339(2) 0.01246(4) Uani 1 1 d . . . . .
Cl4 Cl 0.72208(14) 0.65360(10) 0.85282(7) 0.0964(4) Uani 1 1 d . . . . .
Cl6 Cl 0.0161(5) 0.3904(4) 1.01856(19) 0.1191(18) Uani 0.5 1 d . U P A -1
Cl5 Cl -0.0696(2) 0.6048(3) 0.97923(13) 0.0514(5) Uani 0.5 1 d . . P A -1
Cl3 Cl 0.74710(7) 0.84423(8) 0.91054(4) 0.05432(19) Uani 1 1 d . . . . .
C63 C 0.6737(4) 0.7898(3) 0.8619(2) 0.0773(14) Uani 1 1 d . . . . .
H63A H 0.5843 0.7950 0.8816 0.093 Uiso 1 1 calc R . . . .
H63B H 0.6892 0.8344 0.8182 0.093 Uiso 1 1 calc R . . . .
C64 C 0.0679(7) 0.5328(6) 0.9943(4) 0.0585(17) Uani 0.5 1 d . . P A -1
H64A H 0.0921 0.5593 1.0300 0.070 Uiso 0.5 1 calc R . P A -1
H64B H 0.1365 0.5382 0.9545 0.070 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.179(3) . ?
C1 Ru1 2.025(2) . ?
C2 C3 1.440(3) . ?
C3 C4 1.412(3) . ?
C3 C10 1.401(3) . ?
C4 C5 1.393(3) . ?
C4 C11 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.399(3) . ?
C6 C7 1.482(3) . ?
C6 C9 1.405(3) . ?
C7 C8 1.321(3) . ?
C7 Cl2 1.757(2) . ?
C8 H8A 0.9500 . ?
C8 H8B 0.9500 . ?
C9 C10 1.392(3) . ?
C9 C12 1.498(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.394(3) . ?
C13 C18 1.390(3) . ?
C13 P1 1.8280(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.397(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(3) . ?
C19 C24 1.399(3) . ?
C19 P1 1.830(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(3) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 P1 1.851(2) . ?
C25 P2 1.8484(18) . ?
C26 C27 1.400(3) . ?
C26 C31 1.387(3) . ?
C26 P2 1.824(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.391(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.390(3) . ?
C32 C37 1.400(3) . ?
C32 P2 1.8218(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.392(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.383(3) . ?
C38 C43 1.403(3) . ?
C38 P3 1.8240(19) . ?
C39 H39 0.9500 . ?
C39 C40 1.401(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.400(3) . ?
C44 C49 1.396(3) . ?
C44 P3 1.8222(19) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(3) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(3) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 P3 1.843(2) . ?
C50 P4 1.8451(18) . ?
C51 C52 1.394(3) . ?
C51 C56 1.392(3) . ?
C51 P4 1.8250(18) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.378(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.394(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.395(3) . ?
C57 C62 1.390(3) . ?
C57 P4 1.8226(19) . ?
C58 H58 0.9500 . ?
C58 C59 1.388(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.378(4) . ?
C60 H60 0.9500 . ?
C60 C61 1.387(4) . ?
C61 H61 0.9500 . ?
C61 C62 1.394(3) . ?
C62 H62 0.9500 . ?
Cl1 Ru1 2.4818(4) . ?
P1 Ru1 2.3738(5) . ?
P2 Ru1 2.3379(5) . ?
P3 Ru1 2.3331(5) . ?
P4 Ru1 2.3382(5) . ?
Cl4 C63 1.741(3) . ?
Cl6 C64 1.869(9) . ?
Cl5 C64 1.790(8) . ?
Cl3 C63 1.744(4) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 Ru1 177.36(17) . . ?
C1 C2 C3 172.7(2) . . ?
C4 C3 C2 121.72(19) . . ?
C10 C3 C2 119.45(18) . . ?
C10 C3 C4 118.83(17) . . ?
C3 C4 C11 120.44(18) . . ?
C5 C4 C3 118.00(19) . . ?
C5 C4 C11 121.54(19) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.44(19) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C7 117.52(18) . . ?
C5 C6 C9 119.95(17) . . ?
C9 C6 C7 122.44(19) . . ?
C6 C7 Cl2 116.32(15) . . ?
C8 C7 C6 125.6(2) . . ?
C8 C7 Cl2 118.03(16) . . ?
C7 C8 H8A 120.0 . . ?
C7 C8 H8B 120.0 . . ?
H8A C8 H8B 120.0 . . ?
C6 C9 C12 123.49(18) . . ?
C10 C9 C6 117.28(19) . . ?
C10 C9 C12 119.17(19) . . ?
C3 C10 H10 118.3 . . ?
C9 C10 C3 123.35(19) . . ?
C9 C10 H10 118.3 . . ?
C4 C11 H11A 109.5 . . ?
C4 C11 H11B 109.5 . . ?
C4 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 P1 117.48(14) . . ?
C18 C13 C14 118.85(17) . . ?
C18 C13 P1 123.67(15) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C17 120.08(19) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(2) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.5(2) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C24 118.87(19) . . ?
C20 C19 P1 121.44(15) . . ?
C24 C19 P1 119.66(16) . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.3(2) . . ?
C21 C20 H20 119.8 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 120.1 . . ?
C21 C22 C23 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
H25A C25 H25B 110.1 . . ?
P1 C25 H25A 112.5 . . ?
P1 C25 H25B 112.5 . . ?
P2 C25 H25A 112.5 . . ?
P2 C25 H25B 112.5 . . ?
P2 C25 P1 96.04(9) . . ?
C27 C26 P2 120.42(15) . . ?
C31 C26 C27 119.16(19) . . ?
C31 C26 P2 120.41(15) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.5(2) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(2) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(2) . . ?
C31 C30 H30 120.0 . . ?
C26 C31 C30 120.3(2) . . ?
C26 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C33 C32 C37 118.95(18) . . ?
C33 C32 P2 123.08(15) . . ?
C37 C32 P2 117.89(15) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 120.0(2) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C35 C34 C33 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.20(19) . . ?
C36 C35 H35 119.9 . . ?
C35 C36 H36 120.2 . . ?
C35 C36 C37 119.7(2) . . ?
C37 C36 H36 120.2 . . ?
C32 C37 H37 119.6 . . ?
C36 C37 C32 120.7(2) . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C43 119.66(19) . . ?
C39 C38 P3 120.97(16) . . ?
C43 C38 P3 119.25(17) . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.7(2) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.9 . . ?
C42 C43 C38 120.1(2) . . ?
C42 C43 H43 119.9 . . ?
C45 C44 P3 120.15(15) . . ?
C49 C44 C45 118.72(18) . . ?
C49 C44 P3 120.85(15) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.5(2) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.2 . . ?
C46 C47 C48 119.7(2) . . ?
C48 C47 H47 120.2 . . ?
C47 C48 H48 119.8 . . ?
C47 C48 C49 120.3(2) . . ?
C49 C48 H48 119.8 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.4(2) . . ?
C48 C49 H49 119.8 . . ?
H50A C50 H50B 110.1 . . ?
P3 C50 H50A 112.6 . . ?
P3 C50 H50B 112.6 . . ?
P3 C50 P4 95.80(9) . . ?
P4 C50 H50A 112.6 . . ?
P4 C50 H50B 112.6 . . ?
C52 C51 P4 121.59(15) . . ?
C56 C51 C52 119.14(18) . . ?
C56 C51 P4 119.24(14) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.5(2) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.1(2) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0(2) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.5(2) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 C55 119.8(2) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 P4 121.40(15) . . ?
C62 C57 C58 119.21(18) . . ?
C62 C57 P4 119.37(15) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(2) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.3(2) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.0 . . ?
C59 C60 C61 120.0(2) . . ?
C61 C60 H60 120.0 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.1(2) . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 120.1(2) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C13 P1 C19 100.55(8) . . ?
C13 P1 C25 107.29(9) . . ?
C13 P1 Ru1 122.50(6) . . ?
C19 P1 C25 103.41(9) . . ?
C19 P1 Ru1 126.35(6) . . ?
C25 P1 Ru1 93.40(6) . . ?
C25 P2 Ru1 94.65(6) . . ?
C26 P2 C25 105.24(9) . . ?
C26 P2 Ru1 125.15(7) . . ?
C32 P2 C25 107.08(9) . . ?
C32 P2 C26 101.05(9) . . ?
C32 P2 Ru1 121.21(6) . . ?
C38 P3 C50 103.60(9) . . ?
C38 P3 Ru1 126.83(7) . . ?
C44 P3 C38 102.83(9) . . ?
C44 P3 C50 105.67(9) . . ?
C44 P3 Ru1 119.54(6) . . ?
C50 P3 Ru1 94.78(6) . . ?
C50 P4 Ru1 94.55(6) . . ?
C51 P4 C50 105.51(9) . . ?
C51 P4 Ru1 124.04(6) . . ?
C57 P4 C50 104.05(9) . . ?
C57 P4 C51 101.07(8) . . ?
C57 P4 Ru1 124.08(6) . . ?
C1 Ru1 Cl1 177.86(5) . . ?
C1 Ru1 P1 97.59(5) . . ?
C1 Ru1 P2 93.76(5) . . ?
C1 Ru1 P3 85.11(5) . . ?
C1 Ru1 P4 84.66(5) . . ?
P1 Ru1 Cl1 82.507(16) . . ?
P2 Ru1 Cl1 84.244(16) . . ?
P2 Ru1 P1 71.424(17) . . ?
P2 Ru1 P4 178.317(17) . . ?
P3 Ru1 Cl1 94.758(16) . . ?
P3 Ru1 P1 177.158(17) . . ?
P3 Ru1 P2 107.612(18) . . ?
P3 Ru1 P4 71.708(17) . . ?
P4 Ru1 Cl1 97.328(16) . . ?
P4 Ru1 P1 109.331(17) . . ?
Cl4 C63 Cl3 113.11(18) . . ?
Cl4 C63 H63A 109.0 . . ?
Cl4 C63 H63B 109.0 . . ?
Cl3 C63 H63A 109.0 . . ?
Cl3 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
Cl6 C64 H64A 111.8 . . ?
Cl6 C64 H64B 111.8 . . ?
Cl5 C64 Cl6 99.9(4) . . ?
Cl5 C64 H64A 111.8 . . ?
Cl5 C64 H64B 111.8 . . ?
H64A C64 H64B 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 C3 C4 C5 176.84(18) . . . . ?
C2 C3 C4 C11 -4.9(3) . . . . ?
C2 C3 C10 C9 -178.60(19) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C4 C3 C10 C9 2.1(3) . . . . ?
C4 C5 C6 C7 178.07(19) . . . . ?
C4 C5 C6 C9 1.4(3) . . . . ?
C5 C6 C7 C8 -52.7(3) . . . . ?
C5 C6 C7 Cl2 123.90(18) . . . . ?
C5 C6 C9 C10 -3.2(3) . . . . ?
C5 C6 C9 C12 173.8(2) . . . . ?
C6 C9 C10 C3 1.5(3) . . . . ?
C7 C6 C9 C10 -179.69(19) . . . . ?
C7 C6 C9 C12 -2.7(3) . . . . ?
C9 C6 C7 C8 123.9(2) . . . . ?
C9 C6 C7 Cl2 -59.5(2) . . . . ?
C10 C3 C4 C5 -3.9(3) . . . . ?
C10 C3 C4 C11 174.30(19) . . . . ?
C11 C4 C5 C6 -175.96(19) . . . . ?
C12 C9 C10 C3 -175.6(2) . . . . ?
C13 C14 C15 C16 -0.1(4) . . . . ?
C14 C13 C18 C17 1.1(3) . . . . ?
C14 C13 P1 C19 -69.09(18) . . . . ?
C14 C13 P1 C25 -176.85(16) . . . . ?
C14 C13 P1 Ru1 77.38(17) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 0.8(3) . . . . ?
C16 C17 C18 C13 -1.3(3) . . . . ?
C18 C13 C14 C15 -0.3(3) . . . . ?
C18 C13 P1 C19 110.37(18) . . . . ?
C18 C13 P1 C25 2.62(19) . . . . ?
C18 C13 P1 Ru1 -103.16(17) . . . . ?
C19 C20 C21 C22 0.1(4) . . . . ?
C20 C19 C24 C23 -0.4(4) . . . . ?
C20 C19 P1 C13 134.64(19) . . . . ?
C20 C19 P1 C25 -114.56(19) . . . . ?
C20 C19 P1 Ru1 -10.0(2) . . . . ?
C20 C21 C22 C23 -0.4(5) . . . . ?
C21 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C19 0.1(5) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C24 C19 P1 C13 -47.5(2) . . . . ?
C24 C19 P1 C25 63.3(2) . . . . ?
C24 C19 P1 Ru1 167.85(16) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
C27 C26 C31 C30 0.6(3) . . . . ?
C27 C26 P2 C25 63.17(17) . . . . ?
C27 C26 P2 C32 -48.14(17) . . . . ?
C27 C26 P2 Ru1 170.31(12) . . . . ?
C27 C28 C29 C30 0.6(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
C29 C30 C31 C26 -0.6(3) . . . . ?
C31 C26 C27 C28 -0.1(3) . . . . ?
C31 C26 P2 C25 -117.37(16) . . . . ?
C31 C26 P2 C32 131.32(16) . . . . ?
C31 C26 P2 Ru1 -10.24(19) . . . . ?
C32 C33 C34 C35 -1.2(3) . . . . ?
C33 C32 C37 C36 0.2(3) . . . . ?
C33 C32 P2 C25 24.0(2) . . . . ?
C33 C32 P2 C26 133.92(18) . . . . ?
C33 C32 P2 Ru1 -82.55(18) . . . . ?
C33 C34 C35 C36 0.3(4) . . . . ?
C34 C35 C36 C37 0.9(3) . . . . ?
C35 C36 C37 C32 -1.2(3) . . . . ?
C37 C32 C33 C34 0.9(3) . . . . ?
C37 C32 P2 C25 -159.24(16) . . . . ?
C37 C32 P2 C26 -49.35(17) . . . . ?
C37 C32 P2 Ru1 94.17(16) . . . . ?
C38 C39 C40 C41 -0.6(4) . . . . ?
C39 C38 C43 C42 0.2(3) . . . . ?
C39 C38 P3 C44 134.56(18) . . . . ?
C39 C38 P3 C50 -115.55(18) . . . . ?
C39 C38 P3 Ru1 -8.8(2) . . . . ?
C39 C40 C41 C42 -0.1(4) . . . . ?
C40 C41 C42 C43 0.8(4) . . . . ?
C41 C42 C43 C38 -0.8(3) . . . . ?
C43 C38 C39 C40 0.5(3) . . . . ?
C43 C38 P3 C44 -49.40(18) . . . . ?
C43 C38 P3 C50 60.48(18) . . . . ?
C43 C38 P3 Ru1 167.24(13) . . . . ?
C44 C45 C46 C47 -0.9(3) . . . . ?
C45 C44 C49 C48 1.0(3) . . . . ?
C45 C44 P3 C38 -40.05(18) . . . . ?
C45 C44 P3 C50 -148.37(15) . . . . ?
C45 C44 P3 Ru1 106.64(15) . . . . ?
C45 C46 C47 C48 0.6(3) . . . . ?
C46 C47 C48 C49 0.4(3) . . . . ?
C47 C48 C49 C44 -1.2(3) . . . . ?
C49 C44 C45 C46 0.1(3) . . . . ?
C49 C44 P3 C38 146.17(17) . . . . ?
C49 C44 P3 C50 37.85(18) . . . . ?
C49 C44 P3 Ru1 -67.14(18) . . . . ?
C51 C52 C53 C54 0.4(4) . . . . ?
C52 C51 C56 C55 -0.1(3) . . . . ?
C52 C51 P4 C50 41.83(19) . . . . ?
C52 C51 P4 C57 -66.29(19) . . . . ?
C52 C51 P4 Ru1 148.50(16) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
C53 C54 C55 C56 -0.3(4) . . . . ?
C54 C55 C56 C51 0.4(3) . . . . ?
C56 C51 C52 C53 -0.3(3) . . . . ?
C56 C51 P4 C50 -140.42(16) . . . . ?
C56 C51 P4 C57 111.46(16) . . . . ?
C56 C51 P4 Ru1 -33.75(18) . . . . ?
C57 C58 C59 C60 0.4(4) . . . . ?
C58 C57 C62 C61 -1.9(3) . . . . ?
C58 C57 P4 C50 -35.11(19) . . . . ?
C58 C57 P4 C51 74.15(18) . . . . ?
C58 C57 P4 Ru1 -140.66(15) . . . . ?
C58 C59 C60 C61 -1.0(4) . . . . ?
C59 C60 C61 C62 0.1(4) . . . . ?
C60 C61 C62 C57 1.3(3) . . . . ?
C62 C57 C58 C59 1.0(3) . . . . ?
C62 C57 P4 C50 146.63(15) . . . . ?
C62 C57 P4 C51 -104.11(16) . . . . ?
C62 C57 P4 Ru1 41.09(18) . . . . ?
P1 C13 C14 C15 179.14(18) . . . . ?
P1 C13 C18 C17 -178.39(16) . . . . ?
P1 C19 C20 C21 178.2(2) . . . . ?
P1 C19 C24 C23 -178.3(2) . . . . ?
P1 C25 P2 C26 146.15(8) . . . . ?
P1 C25 P2 C32 -106.90(9) . . . . ?
P1 C25 P2 Ru1 17.78(7) . . . . ?
P2 C25 P1 C13 -143.08(8) . . . . ?
P2 C25 P1 C19 111.18(9) . . . . ?
P2 C25 P1 Ru1 -17.47(7) . . . . ?
P2 C26 C27 C28 179.36(15) . . . . ?
P2 C26 C31 C30 -178.82(16) . . . . ?
P2 C32 C33 C34 177.62(17) . . . . ?
P2 C32 C37 C36 -176.62(17) . . . . ?
P3 C38 C39 C40 176.51(18) . . . . ?
P3 C38 C43 C42 -175.89(17) . . . . ?
P3 C44 C45 C46 -173.84(16) . . . . ?
P3 C44 C49 C48 174.85(16) . . . . ?
P3 C50 P4 C51 112.44(9) . . . . ?
P3 C50 P4 C57 -141.61(8) . . . . ?
P3 C50 P4 Ru1 -14.78(7) . . . . ?
P4 C50 P3 C38 144.55(9) . . . . ?
P4 C50 P3 C44 -107.69(9) . . . . ?
P4 C50 P3 Ru1 14.82(7) . . . . ?
P4 C51 C52 C53 177.45(19) . . . . ?
P4 C51 C56 C55 -177.86(16) . . . . ?
P4 C57 C58 C59 -177.22(19) . . . . ?
P4 C57 C62 C61 176.40(15) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 -1 1 0.0747 -1.0000 -1.0000 1.0000 -0.0802 0.0058 -0.0591
-1 -1 -5 0.1228 -1.0000 -1.0000 -5.0000 0.1161 -0.0244 -0.1208
3 2 -6 0.1023 3.0000 2.0000 -6.0002 0.3144 -0.0766 0.1178
2 2 5 0.1049 2.0000 2.0000 4.9999 -0.0686 0.0236 0.1902
1 -4 -1 0.0695 1.0000 -4.0000 -1.0002 -0.0415 -0.2274 -0.0847
5 -1 5 0.1184 5.0000 -1.0000 4.9996 -0.0722 -0.2446 0.2258
1 4 3 0.0953 1.0000 4.0000 3.0000 0.0223 0.1473 0.1866
-1 3 0 0.0592 -1.0000 3.0000 0.0002 0.0499 0.1781 0.0457
-4 -2 -5 0.1332 -4.0000 -2.0000 -4.9998 0.0224 0.0665 -0.2715
4 -3 -2 0.0765 4.0000 -3.0000 -2.0004 0.0850 -0.3233 0.0557
1 -5 -5 0.0909 1.0000 -5.0000 -5.0002 0.0651 -0.2918 -0.1546
-5 1 0 0.0796 -5.0000 1.0000 0.0004 -0.0914 0.2697 -0.1744
-1 -3 1 0.0725 -1.0000 -3.0000 1.0000 -0.1289 -0.0829 -0.1167
4 -1 -5 0.0839 4.0000 -1.0000 -5.0003 0.2318 -0.2497 0.0824
0 1 10 0.1166 0.0000 1.0000 10.0000 -0.3029 0.0945 0.1315

_olex2_exptl_crystal_mounting_method 'oil on loop'
_olex2_submission_special_instructions 'No special instructions were received'
#end

