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

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

data_8b_12srv109
_database_code_depnum_ccdc_archive 'CCDC 1518246'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2012-05-22
_audit_creation_method           
;
  Olex2 1.2-beta
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C36 H28 Fe3'
_chemical_formula_sum            'C36 H28 Fe3'
_chemical_formula_weight         628.13
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   18.7766(5)
_cell_length_b                   12.8250(3)
_cell_length_c                   11.6171(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.0730(10)
_cell_angle_gamma                90.00
_cell_volume                     2643.94(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.43
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.7921
_exptl_absorpt_correction_T_min  0.3626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0381 before and 0.0297 after correction.
The Ratio of minimum to maximum transmission is 0.4578.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_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 (3 s exposure) covering -0.300° degrees in ω.
 The crystal to detector distance was 4.85 cm.
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15594
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.96
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_current           35.0
_diffrn_source_power             1.75
_diffrn_source_target            MO
_diffrn_source_voltage           50.0
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5980
_reflns_number_total             6689
_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    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.41(2)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.065
_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)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1101
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Fe1 Fe 0.49919(3) 0.63020(4) 0.58875(5) 0.02238(12) Uani 1 1 d . . .
Fe2 Fe 0.16555(3) 0.40437(4) -0.04861(4) 0.02065(12) Uani 1 1 d . . .
Fe3 Fe 0.32493(3) 1.10237(4) 0.39869(4) 0.02232(12) Uani 1 1 d . A .
C1 C 0.4154(2) 0.6692(3) 0.3165(3) 0.0243(7) Uani 1 1 d . . .
H1 H 0.4302 0.6113 0.2817 0.029 Uiso 1 1 calc R . .
C2 C 0.3445(2) 0.7057(3) 0.2578(3) 0.0221(7) Uani 1 1 d . . .
C3 C 0.2962(2) 0.6515(3) 0.1530(3) 0.0231(7) Uani 1 1 d . . .
C4 C 0.2547(2) 0.6073(3) 0.0667(3) 0.0239(7) Uani 1 1 d . . .
C5 C 0.3136(2) 0.7979(3) 0.2925(3) 0.0233(7) Uani 1 1 d . A .
C6 C 0.2872(2) 0.8773(3) 0.3149(3) 0.0231(7) Uani 1 1 d . . .
C11 C 0.4709(2) 0.7095(3) 0.4265(3) 0.0237(7) Uani 1 1 d . . .
C12 C 0.5484(2) 0.6786(3) 0.4655(4) 0.0268(7) Uani 1 1 d . . .
H12 H 0.5708 0.6356 0.4227 0.032 Uiso 1 1 calc R . .
C13 C 0.5852(2) 0.7251(3) 0.5809(3) 0.0281(8) Uani 1 1 d . . .
H13 H 0.6361 0.7191 0.6261 0.034 Uiso 1 1 calc R . .
C14 C 0.5301(2) 0.7824(3) 0.6147(3) 0.0258(8) Uani 1 1 d . . .
H14 H 0.5387 0.8191 0.6870 0.031 Uiso 1 1 calc R . .
C15 C 0.4604(2) 0.7743(3) 0.5204(3) 0.0236(7) Uani 1 1 d . . .
H15 H 0.4155 0.8054 0.5192 0.028 Uiso 1 1 calc R . .
C16 C 0.4414(2) 0.4917(3) 0.5609(4) 0.0313(9) Uani 1 1 d . . .
H16 H 0.4118 0.4641 0.4867 0.038 Uiso 1 1 calc R . .
C17 C 0.5199(2) 0.4739(3) 0.6181(4) 0.0314(9) Uani 1 1 d . . .
H17 H 0.5509 0.4338 0.5875 0.038 Uiso 1 1 calc R . .
C18 C 0.5422(2) 0.5289(3) 0.7311(4) 0.0300(8) Uani 1 1 d . . .
H18 H 0.5905 0.5301 0.7876 0.036 Uiso 1 1 calc R . .
C19 C 0.4791(2) 0.5809(3) 0.7427(4) 0.0290(8) Uani 1 1 d . . .
H19 H 0.4785 0.6224 0.8080 0.035 Uiso 1 1 calc R . .
C20 C 0.4162(2) 0.5590(3) 0.6369(4) 0.0301(8) Uani 1 1 d . . .
H20 H 0.3675 0.5842 0.6206 0.036 Uiso 1 1 calc R . .
C21 C 0.2055(2) 0.5548(3) -0.0371(3) 0.0247(7) Uani 1 1 d . . .
C22 C 0.1249(2) 0.5542(3) -0.0747(3) 0.0256(7) Uani 1 1 d . . .
H22 H 0.0954 0.5859 -0.0342 0.031 Uiso 1 1 calc R . .
C23 C 0.0982(2) 0.4966(3) -0.1846(3) 0.0259(7) Uani 1 1 d . . .
H23 H 0.0478 0.4849 -0.2293 0.031 Uiso 1 1 calc R . .
C24 C 0.1611(2) 0.4599(3) -0.2153(3) 0.0277(8) Uani 1 1 d . . .
H24 H 0.1590 0.4200 -0.2832 0.033 Uiso 1 1 calc R . .
C25 C 0.2277(2) 0.4948(3) -0.1244(3) 0.0260(8) Uani 1 1 d . . .
H25 H 0.2769 0.4813 -0.1218 0.031 Uiso 1 1 calc R . .
C26 C 0.2117(2) 0.3345(3) 0.1169(3) 0.0278(8) Uani 1 1 d . . .
H26 H 0.2457 0.3653 0.1854 0.033 Uiso 1 1 calc R . .
C27 C 0.1318(2) 0.3359(3) 0.0855(4) 0.0287(8) Uani 1 1 d . . .
H27 H 0.1044 0.3672 0.1301 0.034 Uiso 1 1 calc R . .
C28 C 0.1013(2) 0.2809(3) -0.0261(4) 0.0286(8) Uani 1 1 d . . .
H28 H 0.0504 0.2701 -0.0680 0.034 Uiso 1 1 calc R . .
C29 C 0.1624(2) 0.2456(3) -0.0619(4) 0.0272(8) Uani 1 1 d . . .
H29 H 0.1582 0.2073 -0.1317 0.033 Uiso 1 1 calc R . .
C30 C 0.2309(2) 0.2780(3) 0.0257(4) 0.0283(8) Uani 1 1 d . . .
H30 H 0.2792 0.2649 0.0240 0.034 Uiso 1 1 calc R . .
C31 C 0.2605(2) 0.9728(3) 0.3499(3) 0.0239(7) Uani 1 1 d . A .
C32 C 0.2256(2) 1.0582(3) 0.2719(4) 0.0260(7) Uani 1 1 d . A .
H32 H 0.2139 1.0606 0.1877 0.031 Uiso 1 1 calc R . .
C33 C 0.2122(2) 1.1390(3) 0.3471(4) 0.0274(8) Uani 1 1 d . A .
H33 H 0.1902 1.2034 0.3203 0.033 Uiso 1 1 calc R . .
C34 C 0.2382(2) 1.1037(3) 0.4706(4) 0.0262(7) Uani 1 1 d . . .
H34 H 0.2363 1.1414 0.5379 0.031 Uiso 1 1 calc R A .
C35 C 0.2674(2) 1.0021(3) 0.4731(3) 0.0252(8) Uani 1 1 d . A .
H35 H 0.2876 0.9611 0.5422 0.030 Uiso 1 1 calc R . .
C38A C 0.4057(4) 1.2073(5) 0.4944(5) 0.0239(16) Uiso 0.50 1 d PG A 2
H38A H 0.4021 1.2525 0.5548 0.029 Uiso 0.50 1 calc PR A 2
C39A C 0.3839(3) 1.2297(4) 0.3679(6) 0.0255(17) Uiso 0.50 1 d PG A 2
H39A H 0.3635 1.2921 0.3309 0.031 Uiso 0.50 1 calc PR A 2
C40A C 0.3988(4) 1.1400(5) 0.3077(4) 0.0280(17) Uiso 0.50 1 d PG A 2
H40A H 0.3898 1.1334 0.2245 0.034 Uiso 0.50 1 calc PR A 2
C36A C 0.4298(4) 1.0622(3) 0.3971(7) 0.0276(16) Uiso 0.50 1 d PG A 2
H36A H 0.4446 0.9957 0.3826 0.033 Uiso 0.50 1 calc PR A 2
C37A C 0.4340(4) 1.1038(5) 0.5124(4) 0.0308(18) Uiso 0.50 1 d PG A 2
H37A H 0.4522 1.0693 0.5867 0.037 Uiso 0.50 1 calc PR A 2
C39 C 0.3840(4) 1.2356(4) 0.4090(7) 0.0326(19) Uiso 0.50 1 d PG A 1
H39 H 0.3652 1.3030 0.4063 0.039 Uiso 0.50 1 calc PR A 1
C40 C 0.3853(4) 1.1752(5) 0.3072(4) 0.0268(17) Uiso 0.50 1 d PG A 1
H40 H 0.3675 1.1961 0.2261 0.032 Uiso 0.50 1 calc PR A 1
C36 C 0.4186(4) 1.0773(4) 0.3510(6) 0.0268(16) Uiso 0.50 1 d PG A 1
H36 H 0.4264 1.0229 0.3036 0.032 Uiso 0.50 1 calc PR A 1
C37 C 0.4378(3) 1.0772(5) 0.4798(6) 0.0299(17) Uiso 0.50 1 d PG A 1
H37 H 0.4605 1.0227 0.5316 0.036 Uiso 0.50 1 calc PR A 1
C38 C 0.4165(4) 1.1750(6) 0.5156(4) 0.0327(19) Uiso 0.50 1 d PG A 1
H38 H 0.4227 1.1958 0.5950 0.039 Uiso 0.50 1 calc PR 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
Fe1 C11 2.052(4) . ?
Fe1 C12 2.039(4) . ?
Fe1 C13 2.048(4) . ?
Fe1 C14 2.031(4) . ?
Fe1 C15 2.049(4) . ?
Fe1 C16 2.051(4) . ?
Fe1 C17 2.049(4) . ?
Fe1 C18 2.050(4) . ?
Fe1 C19 2.045(4) . ?
Fe1 C20 2.036(4) . ?
Fe2 C21 2.058(4) . ?
Fe2 C22 2.052(4) . ?
Fe2 C23 2.047(4) . ?
Fe2 C24 2.040(4) . ?
Fe2 C25 2.039(4) . ?
Fe2 C26 2.040(4) . ?
Fe2 C27 2.061(4) . ?
Fe2 C28 2.059(4) . ?
Fe2 C29 2.041(4) . ?
Fe2 C30 2.045(4) . ?
Fe3 C31 2.024(4) . ?
Fe3 C32 2.042(4) . ?
Fe3 C33 2.057(4) . ?
Fe3 C35 2.044(4) . ?
Fe3 C40A 2.057(6) . ?
Fe3 C36A 2.041(6) . ?
Fe3 C37A 2.043(6) . ?
Fe3 C39 2.019(6) . ?
Fe3 C40 2.019(6) . ?
Fe3 C36 2.034(6) . ?
Fe3 C37 2.045(6) . ?
Fe3 C38 2.036(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(5) . ?
C1 C11 1.454(5) . ?
C2 C3 1.437(5) . ?
C2 C5 1.431(5) . ?
C3 C4 1.193(5) . ?
C4 C21 1.425(5) . ?
C5 C6 1.198(5) . ?
C6 C31 1.431(5) . ?
C11 C12 1.431(5) . ?
C11 C15 1.435(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.424(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.425(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.410(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C16 C17 1.423(6) . ?
C16 C20 1.422(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.427(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.404(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.427(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.431(5) . ?
C21 C25 1.439(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.417(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.422(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.420(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.424(6) . ?
C26 C30 1.423(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.422(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.416(6) . ?
C29 H29 0.9300 . ?
C29 C30 1.417(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.437(5) . ?
C31 C35 1.444(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.430(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.429(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.411(6) . ?
C35 H35 0.9300 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.4200 . ?
C38A C37A 1.4200 . ?
C39A H39A 0.9300 . ?
C39A C40A 1.4200 . ?
C40A H40A 0.9300 . ?
C40A C36A 1.4200 . ?
C36A H36A 0.9300 . ?
C36A C37A 1.4200 . ?
C37A H37A 0.9300 . ?
C39 H39 0.9300 . ?
C39 C40 1.4200 . ?
C39 C38 1.4200 . ?
C40 H40 0.9300 . ?
C40 C36 1.4200 . ?
C36 H36 0.9300 . ?
C36 C37 1.4200 . ?
C37 H37 0.9300 . ?
C37 C38 1.4200 . ?
C38 H38 0.9300 . ?

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
C12 Fe1 C11 40.96(16) . . ?
C12 Fe1 C13 40.77(16) . . ?
C12 Fe1 C15 68.79(16) . . ?
C12 Fe1 C16 119.39(17) . . ?
C12 Fe1 C17 108.06(17) . . ?
C12 Fe1 C18 127.60(17) . . ?
C12 Fe1 C19 164.60(16) . . ?
C13 Fe1 C11 68.67(15) . . ?
C13 Fe1 C15 68.44(15) . . ?
C13 Fe1 C16 153.10(18) . . ?
C13 Fe1 C17 118.64(16) . . ?
C13 Fe1 C18 107.69(16) . . ?
C14 Fe1 C11 68.64(15) . . ?
C14 Fe1 C12 68.78(16) . . ?
C14 Fe1 C13 40.88(16) . . ?
C14 Fe1 C15 40.43(15) . . ?
C14 Fe1 C16 165.16(17) . . ?
C14 Fe1 C17 152.39(17) . . ?
C14 Fe1 C18 118.13(16) . . ?
C14 Fe1 C19 107.04(16) . . ?
C14 Fe1 C20 126.72(17) . . ?
C15 Fe1 C11 40.96(14) . . ?
C15 Fe1 C16 128.11(16) . . ?
C15 Fe1 C17 166.14(15) . . ?
C15 Fe1 C18 151.74(16) . . ?
C16 Fe1 C11 108.61(16) . . ?
C17 Fe1 C11 127.98(16) . . ?
C17 Fe1 C16 40.62(17) . . ?
C17 Fe1 C18 40.74(16) . . ?
C18 Fe1 C11 165.95(16) . . ?
C18 Fe1 C16 68.10(17) . . ?
C19 Fe1 C11 152.86(16) . . ?
C19 Fe1 C13 126.57(16) . . ?
C19 Fe1 C15 118.31(16) . . ?
C19 Fe1 C16 68.36(18) . . ?
C19 Fe1 C17 68.35(17) . . ?
C19 Fe1 C18 40.10(16) . . ?
C20 Fe1 C11 118.86(15) . . ?
C20 Fe1 C12 153.26(17) . . ?
C20 Fe1 C13 164.65(17) . . ?
C20 Fe1 C15 107.70(16) . . ?
C20 Fe1 C16 40.72(18) . . ?
C20 Fe1 C17 68.66(17) . . ?
C20 Fe1 C18 68.24(16) . . ?
C20 Fe1 C19 40.95(16) . . ?
C21 Fe2 C27 123.08(16) . . ?
C21 Fe2 C28 158.27(17) . . ?
C22 Fe2 C21 40.75(14) . . ?
C22 Fe2 C27 108.60(16) . . ?
C22 Fe2 C28 122.25(16) . . ?
C23 Fe2 C21 68.21(15) . . ?
C23 Fe2 C22 40.45(15) . . ?
C23 Fe2 C27 124.37(16) . . ?
C23 Fe2 C28 107.61(16) . . ?
C24 Fe2 C21 68.60(15) . . ?
C24 Fe2 C22 68.58(16) . . ?
C24 Fe2 C23 40.71(15) . . ?
C24 Fe2 C26 157.13(16) . . ?
C24 Fe2 C27 159.99(16) . . ?
C24 Fe2 C28 123.08(16) . . ?
C24 Fe2 C29 106.61(16) . . ?
C24 Fe2 C30 120.70(16) . . ?
C25 Fe2 C21 41.13(16) . . ?
C25 Fe2 C22 68.98(16) . . ?
C25 Fe2 C23 68.56(16) . . ?
C25 Fe2 C24 40.75(15) . . ?
C25 Fe2 C26 122.01(15) . . ?
C25 Fe2 C27 158.46(16) . . ?
C25 Fe2 C28 159.19(17) . . ?
C25 Fe2 C29 122.80(17) . . ?
C25 Fe2 C30 106.49(16) . . ?
C26 Fe2 C21 108.46(15) . . ?
C26 Fe2 C22 124.97(16) . . ?
C26 Fe2 C23 161.15(16) . . ?
C26 Fe2 C27 40.64(16) . . ?
C26 Fe2 C28 68.19(16) . . ?
C26 Fe2 C29 68.04(16) . . ?
C26 Fe2 C30 40.77(16) . . ?
C28 Fe2 C27 40.38(16) . . ?
C29 Fe2 C21 160.18(15) . . ?
C29 Fe2 C22 157.23(15) . . ?
C29 Fe2 C23 121.51(16) . . ?
C29 Fe2 C27 67.88(16) . . ?
C29 Fe2 C28 40.40(16) . . ?
C29 Fe2 C30 40.58(16) . . ?
C30 Fe2 C21 124.00(15) . . ?
C30 Fe2 C22 161.15(16) . . ?
C30 Fe2 C23 156.62(16) . . ?
C30 Fe2 C27 68.51(16) . . ?
C30 Fe2 C28 68.45(15) . . ?
C31 Fe3 C32 41.39(16) . . ?
C31 Fe3 C33 69.04(15) . . ?
C31 Fe3 C35 41.57(15) . . ?
C31 Fe3 C40A 119.36(18) . . ?
C31 Fe3 C36A 106.25(17) . . ?
C31 Fe3 C37A 124.7(2) . . ?
C31 Fe3 C36 106.54(18) . . ?
C31 Fe3 C37 115.7(2) . . ?
C31 Fe3 C38 149.3(2) . . ?
C32 Fe3 C33 40.82(16) . . ?
C32 Fe3 C35 69.33(15) . . ?
C32 Fe3 C40A 107.71(18) . . ?
C32 Fe3 C37A 162.7(2) . . ?
C32 Fe3 C37 148.6(2) . . ?
C35 Fe3 C33 68.38(16) . . ?
C35 Fe3 C40A 154.6(2) . . ?
C35 Fe3 C37 108.50(19) . . ?
C40A Fe3 C33 126.8(2) . . ?
C36A Fe3 C32 125.4(2) . . ?
C36A Fe3 C33 163.5(2) . . ?
C36A Fe3 C35 119.3(2) . . ?
C36A Fe3 C40A 40.55(10) . . ?
C36A Fe3 C37A 40.70(10) . . ?
C36A Fe3 C37 26.67(19) . . ?
C37A Fe3 C33 154.9(2) . . ?
C37A Fe3 C35 106.77(18) . . ?
C37A Fe3 C40A 68.17(13) . . ?
C37A Fe3 C37 14.9(2) . . ?
C39 Fe3 C31 167.9(2) . . ?
C39 Fe3 C32 129.2(2) . . ?
C39 Fe3 C33 108.50(19) . . ?
C39 Fe3 C35 149.7(2) . . ?
C39 Fe3 C40A 51.8(2) . . ?
C39 Fe3 C36A 72.6(2) . . ?
C39 Fe3 C37A 62.5(2) . . ?
C39 Fe3 C36 69.05(13) . . ?
C39 Fe3 C37 68.84(14) . . ?
C39 Fe3 C38 40.99(12) . . ?
C40 Fe3 C31 128.3(2) . . ?
C40 Fe3 C32 106.61(18) . . ?
C40 Fe3 C33 116.3(2) . . ?
C40 Fe3 C35 168.3(2) . . ?
C40 Fe3 C40A 14.53(19) . . ?
C40 Fe3 C36A 53.32(18) . . ?
C40 Fe3 C37A 73.7(2) . . ?
C40 Fe3 C39 41.18(11) . . ?
C40 Fe3 C36 41.01(10) . . ?
C40 Fe3 C37 68.86(13) . . ?
C40 Fe3 C38 69.04(14) . . ?
C36 Fe3 C32 115.2(2) . . ?
C36 Fe3 C33 148.8(2) . . ?
C36 Fe3 C35 129.7(2) . . ?
C36 Fe3 C40A 27.02(19) . . ?
C36 Fe3 C36A 15.32(18) . . ?
C36 Fe3 C37A 53.44(19) . . ?
C36 Fe3 C37 40.74(10) . . ?
C36 Fe3 C38 68.74(13) . . ?
C37 Fe3 C33 169.6(2) . . ?
C37 Fe3 C40A 60.13(19) . . ?
C38 Fe3 C32 168.8(2) . . ?
C38 Fe3 C33 130.9(2) . . ?
C38 Fe3 C35 117.0(2) . . ?
C38 Fe3 C40A 70.8(2) . . ?
C38 Fe3 C36A 61.0(2) . . ?
C38 Fe3 C37A 27.7(2) . . ?
C38 Fe3 C37 40.73(11) . . ?
C2 C1 H1 115.9 . . ?
C2 C1 C11 128.2(3) . . ?
C11 C1 H1 115.9 . . ?
C1 C2 C3 120.0(3) . . ?
C1 C2 C5 124.1(3) . . ?
C5 C2 C3 115.9(3) . . ?
C4 C3 C2 178.5(4) . . ?
C3 C4 C21 179.5(4) . . ?
C6 C5 C2 176.2(4) . . ?
C5 C6 C31 175.7(4) . . ?
C1 C11 Fe1 121.8(3) . . ?
C12 C11 Fe1 69.0(2) . . ?
C12 C11 C1 122.8(3) . . ?
C12 C11 C15 107.3(3) . . ?
C15 C11 Fe1 69.4(2) . . ?
C15 C11 C1 129.6(3) . . ?
Fe1 C12 H12 125.7 . . ?
C11 C12 Fe1 70.0(2) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 Fe1 70.0(2) . . ?
C13 C12 C11 108.2(3) . . ?
C13 C12 H12 125.9 . . ?
Fe1 C13 H13 127.2 . . ?
C12 C13 Fe1 69.2(2) . . ?
C12 C13 H13 126.2 . . ?
C12 C13 C14 107.6(3) . . ?
C14 C13 Fe1 68.9(2) . . ?
C14 C13 H13 126.2 . . ?
Fe1 C14 H14 125.3 . . ?
C13 C14 Fe1 70.2(2) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 Fe1 70.5(2) . . ?
C15 C14 C13 108.8(3) . . ?
C15 C14 H14 125.6 . . ?
Fe1 C15 H15 126.8 . . ?
C11 C15 Fe1 69.7(2) . . ?
C11 C15 H15 126.0 . . ?
C14 C15 Fe1 69.1(2) . . ?
C14 C15 C11 108.1(3) . . ?
C14 C15 H15 126.0 . . ?
Fe1 C16 H16 127.0 . . ?
C17 C16 Fe1 69.6(2) . . ?
C17 C16 H16 125.9 . . ?
C20 C16 Fe1 69.1(2) . . ?
C20 C16 H16 125.9 . . ?
C20 C16 C17 108.1(4) . . ?
Fe1 C17 H17 125.8 . . ?
C16 C17 Fe1 69.8(2) . . ?
C16 C17 H17 126.3 . . ?
C16 C17 C18 107.4(4) . . ?
C18 C17 Fe1 69.6(2) . . ?
C18 C17 H17 126.3 . . ?
Fe1 C18 H18 126.5 . . ?
C17 C18 Fe1 69.6(2) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 Fe1 69.8(2) . . ?
C19 C18 C17 108.7(4) . . ?
C19 C18 H18 125.7 . . ?
Fe1 C19 H19 126.3 . . ?
C18 C19 Fe1 70.1(2) . . ?
C18 C19 H19 126.0 . . ?
C18 C19 C20 108.1(4) . . ?
C20 C19 Fe1 69.2(2) . . ?
C20 C19 H19 126.0 . . ?
Fe1 C20 H20 125.4 . . ?
C16 C20 Fe1 70.2(2) . . ?
C16 C20 C19 107.7(3) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 Fe1 69.9(2) . . ?
C19 C20 H20 126.1 . . ?
C4 C21 Fe2 128.3(3) . . ?
C4 C21 C22 126.1(4) . . ?
C4 C21 C25 126.3(3) . . ?
C22 C21 Fe2 69.4(2) . . ?
C22 C21 C25 107.6(3) . . ?
C25 C21 Fe2 68.7(2) . . ?
Fe2 C22 H22 126.1 . . ?
C21 C22 Fe2 69.8(2) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 Fe2 69.6(2) . . ?
C23 C22 C21 107.8(3) . . ?
C23 C22 H22 126.1 . . ?
Fe2 C23 H23 126.6 . . ?
C22 C23 Fe2 70.0(2) . . ?
C22 C23 H23 125.7 . . ?
C22 C23 C24 108.6(3) . . ?
C24 C23 Fe2 69.4(2) . . ?
C24 C23 H23 125.7 . . ?
Fe2 C24 H24 126.1 . . ?
C23 C24 Fe2 69.9(2) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 Fe2 69.6(2) . . ?
C25 C24 C23 108.2(3) . . ?
C25 C24 H24 125.9 . . ?
Fe2 C25 H25 125.6 . . ?
C21 C25 Fe2 70.2(2) . . ?
C21 C25 H25 126.1 . . ?
C24 C25 Fe2 69.7(2) . . ?
C24 C25 C21 107.7(3) . . ?
C24 C25 H25 126.1 . . ?
Fe2 C26 H26 125.6 . . ?
C27 C26 Fe2 70.5(2) . . ?
C27 C26 H26 125.7 . . ?
C30 C26 Fe2 69.8(2) . . ?
C30 C26 H26 125.7 . . ?
C30 C26 C27 108.5(3) . . ?
Fe2 C27 H27 126.8 . . ?
C26 C27 Fe2 68.9(2) . . ?
C26 C27 H27 126.2 . . ?
C28 C27 Fe2 69.7(2) . . ?
C28 C27 C26 107.7(3) . . ?
C28 C27 H27 126.2 . . ?
Fe2 C28 H28 126.4 . . ?
C27 C28 Fe2 69.9(2) . . ?
C27 C28 H28 126.2 . . ?
C29 C28 Fe2 69.1(2) . . ?
C29 C28 C27 107.6(4) . . ?
C29 C28 H28 126.2 . . ?
Fe2 C29 H29 125.8 . . ?
C28 C29 Fe2 70.5(2) . . ?
C28 C29 H29 125.4 . . ?
C28 C29 C30 109.1(4) . . ?
C30 C29 Fe2 69.9(2) . . ?
C30 C29 H29 125.4 . . ?
Fe2 C30 H30 126.1 . . ?
C26 C30 Fe2 69.4(2) . . ?
C26 C30 H30 126.5 . . ?
C29 C30 Fe2 69.5(2) . . ?
C29 C30 C26 107.0(3) . . ?
C29 C30 H30 126.5 . . ?
C6 C31 Fe3 123.3(3) . . ?
C6 C31 C32 127.1(4) . . ?
C6 C31 C35 125.3(4) . . ?
C32 C31 Fe3 70.0(2) . . ?
C32 C31 C35 107.6(3) . . ?
C35 C31 Fe3 69.9(2) . . ?
Fe3 C32 H32 126.6 . . ?
C31 C32 Fe3 68.6(2) . . ?
C31 C32 H32 126.2 . . ?
C33 C32 Fe3 70.1(2) . . ?
C33 C32 C31 107.6(3) . . ?
C33 C32 H32 126.2 . . ?
Fe3 C33 H33 127.0 . . ?
C32 C33 Fe3 69.0(2) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 Fe3 69.7(2) . . ?
C34 C33 C32 108.2(3) . . ?
C34 C33 H33 125.9 . . ?
Fe3 C34 H34 126.8 . . ?
C33 C34 Fe3 69.7(2) . . ?
C33 C34 H34 125.8 . . ?
C35 C34 Fe3 69.4(2) . . ?
C35 C34 C33 108.5(3) . . ?
C35 C34 H34 125.8 . . ?
Fe3 C35 H35 126.7 . . ?
C31 C35 Fe3 68.5(2) . . ?
C31 C35 H35 125.9 . . ?
C34 C35 Fe3 70.4(2) . . ?
C34 C35 C31 108.1(3) . . ?
C34 C35 H35 125.9 . . ?
Fe3 C38A H38A 126.3 . . ?
C39A C38A Fe3 70.2(2) . . ?
C39A C38A H38A 126.0 . . ?
C39A C38A C37A 108.0 . . ?
C37A C38A Fe3 69.1(2) . . ?
C37A C38A H38A 126.0 . . ?
Fe3 C39A H39A 126.6 . . ?
C38A C39A Fe3 69.6(2) . . ?
C38A C39A H39A 126.0 . . ?
C38A C39A C40A 108.0 . . ?
C40A C39A Fe3 69.4(2) . . ?
C40A C39A H39A 126.0 . . ?
Fe3 C40A H40A 126.1 . . ?
C39A C40A Fe3 70.3(2) . . ?
C39A C40A H40A 126.0 . . ?
C36A C40A Fe3 69.1(2) . . ?
C36A C40A C39A 108.0 . . ?
C36A C40A H40A 126.0 . . ?
Fe3 C36A H36A 125.5 . . ?
C40A C36A Fe3 70.3(2) . . ?
C40A C36A H36A 126.0 . . ?
C40A C36A C37A 108.0 . . ?
C37A C36A Fe3 69.7(2) . . ?
C37A C36A H36A 126.0 . . ?
Fe3 C37A H37A 125.6 . . ?
C38A C37A Fe3 70.4(2) . . ?
C38A C37A C36A 108.0 . . ?
C38A C37A H37A 126.0 . . ?
C36A C37A Fe3 69.6(2) . . ?
C36A C37A H37A 126.0 . . ?
Fe3 C39 H39 126.1 . . ?
C40 C39 Fe3 69.4(2) . . ?
C40 C39 H39 126.0 . . ?
C40 C39 C38 108.0 . . ?
C38 C39 Fe3 70.1(2) . . ?
C38 C39 H39 126.0 . . ?
Fe3 C40 H40 126.0 . . ?
C39 C40 Fe3 69.4(2) . . ?
C39 C40 H40 126.0 . . ?
C39 C40 C36 108.0 . . ?
C36 C40 Fe3 70.1(2) . . ?
C36 C40 H40 126.0 . . ?
Fe3 C36 H36 126.6 . . ?
C40 C36 Fe3 68.9(2) . . ?
C40 C36 H36 126.0 . . ?
C37 C36 Fe3 70.0(2) . . ?
C37 C36 C40 108.0 . . ?
C37 C36 H36 126.0 . . ?
Fe3 C37 H37 127.0 . . ?
C36 C37 Fe3 69.2(2) . . ?
C36 C37 H37 126.0 . . ?
C36 C37 C38 108.0 . . ?
C38 C37 Fe3 69.3(2) . . ?
C38 C37 H37 126.0 . . ?
Fe3 C38 H38 126.7 . . ?
C39 C38 Fe3 68.9(2) . . ?
C39 C38 H38 126.0 . . ?
C37 C38 Fe3 70.0(2) . . ?
C37 C38 C39 108.0 . . ?
C37 C38 H38 126.0 . . ?

####################################################################### 
# 
# 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_4a_13srv163
_database_code_depnum_ccdc_archive 'CCDC 1518244'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2013-05-30
_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         'C59 H47 P2 Ru, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C61 H51 Cl4 F6 P3 Ru'
_chemical_formula_weight         1233.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C61 H51 P3 F6 Ru1 Cl4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   12.10121(19)
_cell_length_b                   31.5936(4)
_cell_length_c                   14.8655(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.0958(15)
_cell_angle_gamma                90.00
_cell_volume                     5535.60(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23955
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.5700
_cell_measurement_theta_min      2.7540
_exptl_absorpt_coefficient_mu    0.623
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.790
_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            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.5378
_exptl_crystal_size_mid          0.2673
_exptl_crystal_size_min          0.1265
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            92790
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         2.58
_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 0.9413
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00   21.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092   77.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00   45.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092    0.0000 -120.0000 143

#__ type_ start__ end____ width___ exp.time_
  3 omega  -78.00  -23.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092  -57.0000    0.0000 55

#__ type_ start__ end____ width___ exp.time_
  4 omega  -92.00  -45.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092   19.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  5 omega    4.00   74.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7342 -100.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega    4.00   68.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7342 -100.0000 -150.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   71.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       30.7342   57.0000  -90.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega  -54.00   40.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092   57.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
  9 omega -103.00    3.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092  -77.0000 -120.0000 106

#__ type_ start__ end____ width___ exp.time_
 10 omega -103.00  -38.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092  -77.0000    0.0000 65

#__ type_ start__ end____ width___ exp.time_
 11 omega -101.00   -6.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -30.1092  -57.0000  120.0000 95
;
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ω-scan
_diffrn_orient_matrix_UB_11      0.0001527000
_diffrn_orient_matrix_UB_12      -0.0186623000
_diffrn_orient_matrix_UB_13      0.0265429000
_diffrn_orient_matrix_UB_21      -0.0579954000
_diffrn_orient_matrix_UB_22      0.0033087000
_diffrn_orient_matrix_UB_23      -0.0000168000
_diffrn_orient_matrix_UB_31      -0.0160686000
_diffrn_orient_matrix_UB_32      -0.0120307000
_diffrn_orient_matrix_UB_33      -0.0411707000
_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                11904
_reflns_number_total             14013
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.93
_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    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.447
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         14013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0443
_refine_ls_restrained_S_all      1.098
_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)+(0.0300P)²+11.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1018
_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
2. Restrained distances
 Cl4-C2S \\sim Cl5-C2S
 with sigma of 0.005
3. Others
 Fixed Sof: Cl4(0.7) Cl5(0.3)
4.a Riding coordinates:
 C2S(H2SA)
4.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), 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 :
 C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.639559(16) 0.327604(6) 0.491377(13) 0.01192(5) Uani 1 1 d . . .
P1 P 0.58013(5) 0.397808(19) 0.48844(4) 0.01275(12) Uani 1 1 d . . .
P2 P 0.49282(5) 0.300634(19) 0.37154(4) 0.01291(12) Uani 1 1 d . . .
C1 C 0.7386(2) 0.34421(8) 0.42047(17) 0.0155(5) Uani 1 1 d . . .
C2 C 0.8155(2) 0.35991(8) 0.37856(18) 0.0175(5) Uani 1 1 d . . .
H2 H 0.8442 0.3867 0.3968 0.021 Uiso 1 1 calc R . .
C3 C 0.8594(2) 0.33855(8) 0.30561(18) 0.0174(5) Uani 1 1 d . . .
C4 C 0.8549(2) 0.29317(9) 0.30717(19) 0.0207(5) Uani 1 1 d . . .
C5 C 0.8505(3) 0.25560(9) 0.3113(2) 0.0280(6) Uani 1 1 d . . .
H5 H 0.8470 0.2263 0.3145 0.034 Uiso 1 1 calc R . .
C6 C 0.8996(2) 0.35995(8) 0.23942(18) 0.0175(5) Uani 1 1 d . . .
C7 C 0.7767(2) 0.31183(9) 0.61646(18) 0.0236(6) Uani 1 1 d . . .
H7 H 0.8496 0.3228 0.6241 0.028 Uiso 1 1 calc R . .
C8 C 0.7376(2) 0.27297(9) 0.57326(19) 0.0231(6) Uani 1 1 d . . .
H8 H 0.7800 0.2538 0.5476 0.028 Uiso 1 1 calc R . .
C9 C 0.6216(2) 0.26862(8) 0.57633(18) 0.0210(5) Uani 1 1 d . . .
H9 H 0.5751 0.2460 0.5523 0.025 Uiso 1 1 calc R . .
C10 C 0.5882(2) 0.30410(9) 0.62165(17) 0.0204(5) Uani 1 1 d . . .
H10 H 0.5170 0.3090 0.6333 0.024 Uiso 1 1 calc R . .
C11 C 0.6853(2) 0.33109(9) 0.64606(18) 0.0213(5) Uani 1 1 d . . .
H11 H 0.6879 0.3570 0.6763 0.026 Uiso 1 1 calc R . .
C21 C 0.5079(2) 0.41068(8) 0.58041(17) 0.0144(5) Uani 1 1 d . . .
C22 C 0.4080(2) 0.38854(8) 0.58220(17) 0.0170(5) Uani 1 1 d . . .
H22 H 0.3837 0.3668 0.5401 0.020 Uiso 1 1 calc R . .
C23 C 0.3450(2) 0.39883(8) 0.64652(18) 0.0188(5) Uani 1 1 d . . .
H23 H 0.2776 0.3846 0.6462 0.023 Uiso 1 1 calc R . .
C24 C 0.3831(2) 0.43047(8) 0.71155(18) 0.0204(5) Uani 1 1 d . . .
H24 H 0.3417 0.4371 0.7552 0.024 Uiso 1 1 calc R . .
C25 C 0.4825(2) 0.45190(8) 0.71100(19) 0.0219(5) Uani 1 1 d . . .
H25 H 0.5080 0.4728 0.7549 0.026 Uiso 1 1 calc R . .
C26 C 0.5450(2) 0.44248(8) 0.64510(18) 0.0183(5) Uani 1 1 d . . .
H26 H 0.6111 0.4574 0.6445 0.022 Uiso 1 1 calc R . .
C31 C 0.7003(2) 0.43474(8) 0.50828(17) 0.0153(5) Uani 1 1 d . . .
C32 C 0.7999(2) 0.42478(9) 0.57246(19) 0.0210(5) Uani 1 1 d . . .
H32 H 0.8065 0.3987 0.6023 0.025 Uiso 1 1 calc R . .
C33 C 0.8897(2) 0.45334(9) 0.5925(2) 0.0247(6) Uani 1 1 d . . .
H33 H 0.9552 0.4464 0.6363 0.030 Uiso 1 1 calc R . .
C34 C 0.8820(2) 0.49178(9) 0.5478(2) 0.0233(6) Uani 1 1 d . . .
H34 H 0.9418 0.5110 0.5617 0.028 Uiso 1 1 calc R . .
C35 C 0.7846(2) 0.50172(9) 0.4820(2) 0.0237(6) Uani 1 1 d . . .
H35 H 0.7801 0.5273 0.4505 0.028 Uiso 1 1 calc R . .
C36 C 0.6932(2) 0.47359(8) 0.46276(19) 0.0193(5) Uani 1 1 d . . .
H36 H 0.6275 0.4808 0.4195 0.023 Uiso 1 1 calc R . .
C41 C 0.4842(2) 0.41975(7) 0.38619(17) 0.0145(5) Uani 1 1 d . . .
C42 C 0.3848(2) 0.44156(8) 0.39004(18) 0.0177(5) Uani 1 1 d . . .
H42 H 0.3658 0.4459 0.4466 0.021 Uiso 1 1 calc R . .
C43 C 0.3142(2) 0.45673(9) 0.30931(19) 0.0220(5) Uani 1 1 d . . .
H43 H 0.2480 0.4711 0.3121 0.026 Uiso 1 1 calc R . .
C44 C 0.3419(3) 0.45054(9) 0.2249(2) 0.0248(6) Uani 1 1 d . . .
H44 H 0.2937 0.4604 0.1711 0.030 Uiso 1 1 calc R . .
C45 C 0.4415(2) 0.42967(9) 0.22032(18) 0.0228(6) Uani 1 1 d . . .
H45 H 0.4608 0.4259 0.1637 0.027 Uiso 1 1 calc R . .
C46 C 0.5121(2) 0.41450(8) 0.30073(18) 0.0177(5) Uani 1 1 d . . .
H46 H 0.5790 0.4006 0.2977 0.021 Uiso 1 1 calc R . .
C51 C 0.3550(2) 0.30852(8) 0.39932(17) 0.0153(5) Uani 1 1 d . . .
C52 C 0.3258(2) 0.28329(9) 0.46843(18) 0.0203(5) Uani 1 1 d . . .
H52 H 0.3714 0.2604 0.4925 0.024 Uiso 1 1 calc R . .
C53 C 0.2300(3) 0.29220(10) 0.5008(2) 0.0275(6) Uani 1 1 d . . .
H53 H 0.2123 0.2755 0.5471 0.033 Uiso 1 1 calc R . .
C54 C 0.1596(2) 0.32593(10) 0.4646(2) 0.0291(6) Uani 1 1 d . . .
H54 H 0.0953 0.3318 0.4867 0.035 Uiso 1 1 calc R . .
C55 C 0.1863(2) 0.35047(10) 0.3958(2) 0.0257(6) Uani 1 1 d . . .
H55 H 0.1391 0.3728 0.3708 0.031 Uiso 1 1 calc R . .
C56 C 0.2840(2) 0.34210(8) 0.36325(18) 0.0188(5) Uani 1 1 d . . .
H56 H 0.3016 0.3591 0.3173 0.023 Uiso 1 1 calc R . .
C61 C 0.5061(2) 0.24316(8) 0.35997(17) 0.0153(5) Uani 1 1 d . . .
C62 C 0.6151(2) 0.22562(8) 0.37470(18) 0.0184(5) Uani 1 1 d . . .
H62 H 0.6783 0.2430 0.3927 0.022 Uiso 1 1 calc R . .
C63 C 0.6295(2) 0.18258(8) 0.36271(18) 0.0202(5) Uani 1 1 d . . .
H63 H 0.7021 0.1711 0.3737 0.024 Uiso 1 1 calc R . .
C64 C 0.5358(2) 0.15689(8) 0.33438(18) 0.0203(5) Uani 1 1 d . . .
H64 H 0.5454 0.1281 0.3261 0.024 Uiso 1 1 calc R . .
C65 C 0.4276(2) 0.17386(8) 0.31813(18) 0.0207(5) Uani 1 1 d . . .
H65 H 0.3649 0.1563 0.2991 0.025 Uiso 1 1 calc R . .
C66 C 0.4120(2) 0.21684(8) 0.33002(18) 0.0180(5) Uani 1 1 d . . .
H66 H 0.3392 0.2281 0.3181 0.022 Uiso 1 1 calc R . .
C71 C 0.4722(2) 0.31513(8) 0.24938(17) 0.0156(5) Uani 1 1 d . . .
C72 C 0.5659(2) 0.32597(8) 0.21439(18) 0.0186(5) Uani 1 1 d . . .
H72 H 0.6374 0.3270 0.2539 0.022 Uiso 1 1 calc R . .
C73 C 0.5540(3) 0.33520(9) 0.12127(19) 0.0247(6) Uani 1 1 d . . .
H73 H 0.6172 0.3426 0.0989 0.030 Uiso 1 1 calc R . .
C74 C 0.4480(3) 0.33327(9) 0.06194(19) 0.0257(6) Uani 1 1 d . . .
H74 H 0.4393 0.3403 0.0000 0.031 Uiso 1 1 calc R . .
C75 C 0.3545(3) 0.32085(9) 0.09499(19) 0.0259(6) Uani 1 1 d . . .
H75 H 0.2836 0.3187 0.0547 0.031 Uiso 1 1 calc R . .
C76 C 0.3663(2) 0.31155(9) 0.18815(18) 0.0208(5) Uani 1 1 d . . .
H76 H 0.3035 0.3029 0.2098 0.025 Uiso 1 1 calc R . .
C81 C 0.8925(2) 0.40708(8) 0.23223(18) 0.0198(5) Uani 1 1 d . . .
C82 C 0.7907(3) 0.42816(9) 0.2307(2) 0.0272(6) Uani 1 1 d . . .
H82 H 0.7264 0.4126 0.2340 0.033 Uiso 1 1 calc R . .
C83 C 0.7840(3) 0.47205(10) 0.2242(2) 0.0320(7) Uani 1 1 d . . .
H83 H 0.7157 0.4857 0.2236 0.038 Uiso 1 1 calc R . .
C84 C 0.8786(3) 0.49538(9) 0.2186(2) 0.0303(7) Uani 1 1 d . . .
H84 H 0.8745 0.5248 0.2154 0.036 Uiso 1 1 calc R . .
C85 C 0.9793(3) 0.47508(9) 0.2178(2) 0.0288(6) Uani 1 1 d . . .
H85 H 1.0427 0.4908 0.2130 0.035 Uiso 1 1 calc R . .
C86 C 0.9865(2) 0.43125(9) 0.2241(2) 0.0238(6) Uani 1 1 d . . .
H86 H 1.0546 0.4179 0.2229 0.029 Uiso 1 1 calc R . .
C91 C 0.9468(2) 0.33772(8) 0.16812(18) 0.0181(5) Uani 1 1 d . . .
C92 C 0.9184(2) 0.35189(9) 0.07625(19) 0.0244(6) Uani 1 1 d . . .
H92 H 0.8726 0.3757 0.0614 0.029 Uiso 1 1 calc R . .
C93 C 0.9574(3) 0.33116(10) 0.0073(2) 0.0283(6) Uani 1 1 d . . .
H93 H 0.9383 0.3412 -0.0531 0.034 Uiso 1 1 calc R . .
C94 C 1.0249(3) 0.29550(10) 0.0284(2) 0.0290(6) Uani 1 1 d . . .
H94 H 1.0502 0.2812 -0.0179 0.035 Uiso 1 1 calc R . .
C95 C 1.0543(3) 0.28128(10) 0.1185(2) 0.0276(6) Uani 1 1 d . . .
H95 H 1.0997 0.2574 0.1327 0.033 Uiso 1 1 calc R . .
C96 C 1.0170(2) 0.30223(9) 0.1884(2) 0.0214(5) Uani 1 1 d . . .
H96 H 1.0389 0.2926 0.2489 0.026 Uiso 1 1 calc R . .
Cl1 Cl 0.70046(8) 0.56767(3) 0.03308(6) 0.0414(2) Uani 1 1 d . . .
Cl2 Cl 0.91493(8) 0.54654(3) -0.01545(7) 0.0456(2) Uani 1 1 d . . .
C1S C 0.8312(4) 0.58630(14) 0.0170(4) 0.0622(13) Uani 1 1 d . . .
H1SA H 0.8174 0.6081 -0.0303 0.075 Uiso 1 1 calc R . .
H1SB H 0.8725 0.5992 0.0739 0.075 Uiso 1 1 calc R . .
Cl3 Cl 0.77588(10) 0.43257(4) 0.87958(8) 0.0567(3) Uani 1 1 d . A .
Cl4 Cl 0.60944(15) 0.43302(6) 0.99086(12) 0.0594(4) Uiso 0.70 1 d PD A 1
C2S C 0.7361(4) 0.45498(13) 0.9754(3) 0.0535(11) Uani 1 1 d D . .
H2SA H 0.7292 0.4828 0.9656 0.064 Uiso 1 1 d R A .
H2SB H 0.790(4) 0.4440(15) 1.029(3) 0.064 Uiso 1 1 d . . .
P3 P 0.08346(6) 0.34549(3) 0.75366(6) 0.02545(16) Uani 1 1 d . . .
F1 F 0.15588(17) 0.38839(6) 0.76156(14) 0.0363(4) Uani 1 1 d . . .
F2 F 0.01698(16) 0.35874(6) 0.65128(13) 0.0382(5) Uani 1 1 d . . .
F3 F 0.17643(15) 0.32205(6) 0.71050(13) 0.0336(4) Uani 1 1 d . . .
F4 F 0.15124(17) 0.33285(7) 0.85556(13) 0.0401(5) Uani 1 1 d . . .
F5 F -0.01083(18) 0.36912(8) 0.79486(16) 0.0520(6) Uani 1 1 d . . .
F6 F 0.01234(17) 0.30261(7) 0.74595(16) 0.0457(5) Uani 1 1 d . . .
Cl5 Cl 0.5879(3) 0.45131(15) 0.9765(3) 0.0592(10) Uiso 0.30 1 d PD 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 P1 2.3290(6) . ?
Ru1 P2 2.3705(7) . ?
Ru1 C1 1.842(3) . ?
Ru1 C7 2.250(3) . ?
Ru1 C8 2.283(3) . ?
Ru1 C9 2.289(2) . ?
Ru1 C10 2.288(2) . ?
Ru1 C11 2.243(3) . ?
P1 C21 1.827(2) . ?
P1 C31 1.835(3) . ?
P1 C41 1.827(3) . ?
P2 C51 1.824(3) . ?
P2 C61 1.834(3) . ?
P2 C71 1.834(3) . ?
C1 C2 1.328(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.475(3) . ?
C3 C4 1.435(4) . ?
C3 C6 1.371(4) . ?
C4 C5 1.190(4) . ?
C5 H5 0.9300 . ?
C6 C81 1.494(4) . ?
C6 C91 1.489(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.417(4) . ?
C7 C11 1.417(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.420(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.413(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.430(4) . ?
C11 H11 0.9300 . ?
C21 C22 1.403(3) . ?
C21 C26 1.393(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(3) . ?
C23 H23 0.9300 . ?
C23 C24 1.394(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.399(4) . ?
C26 H26 0.9300 . ?
C31 C32 1.394(4) . ?
C31 C36 1.395(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.377(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(4) . ?
C36 H36 0.9300 . ?
C41 C42 1.399(3) . ?
C41 C46 1.396(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.391(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.384(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.388(4) . ?
C46 H46 0.9300 . ?
C51 C52 1.407(3) . ?
C51 C56 1.393(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.380(4) . ?
C53 H53 0.9300 . ?
C53 C54 1.394(5) . ?
C54 H54 0.9300 . ?
C54 C55 1.379(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.400(4) . ?
C56 H56 0.9300 . ?
C61 C62 1.401(4) . ?
C61 C66 1.399(4) . ?
C62 H62 0.9300 . ?
C62 C63 1.388(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.380(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.385(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.388(4) . ?
C66 H66 0.9300 . ?
C71 C72 1.393(4) . ?
C71 C76 1.399(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.390(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.384(4) . ?
C74 H74 0.9300 . ?
C74 C75 1.388(4) . ?
C75 H75 0.9300 . ?
C75 C76 1.391(4) . ?
C76 H76 0.9300 . ?
C81 C82 1.396(4) . ?
C81 C86 1.398(4) . ?
C82 H82 0.9300 . ?
C82 C83 1.391(4) . ?
C83 H83 0.9300 . ?
C83 C84 1.380(5) . ?
C84 H84 0.9300 . ?
C84 C85 1.379(5) . ?
C85 H85 0.9300 . ?
C85 C86 1.389(4) . ?
C86 H86 0.9300 . ?
C91 C92 1.404(4) . ?
C91 C96 1.398(4) . ?
C92 H92 0.9300 . ?
C92 C93 1.387(4) . ?
C93 H93 0.9300 . ?
C93 C94 1.385(4) . ?
C94 H94 0.9300 . ?
C94 C95 1.382(4) . ?
C95 H95 0.9300 . ?
C95 C96 1.391(4) . ?
C96 H96 0.9300 . ?
Cl1 C1S 1.754(4) . ?
Cl2 C1S 1.749(4) . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?
Cl3 C2S 1.753(5) . ?
Cl4 C2S 1.744(5) . ?
C2S H2SA 0.8934 . ?
C2S H2SB 0.97(5) . ?
C2S Cl5 1.800(6) . ?
P3 F1 1.6039(19) . ?
P3 F2 1.608(2) . ?
P3 F3 1.5978(19) . ?
P3 F4 1.601(2) . ?
P3 F5 1.597(2) . ?
P3 F6 1.595(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P2 98.78(2) . . ?
C1 Ru1 P1 87.49(8) . . ?
C1 Ru1 P2 98.39(8) . . ?
C1 Ru1 C7 94.72(11) . . ?
C1 Ru1 C8 101.17(11) . . ?
C1 Ru1 C9 134.65(11) . . ?
C1 Ru1 C10 155.97(11) . . ?
C1 Ru1 C11 122.10(11) . . ?
C7 Ru1 P1 113.16(8) . . ?
C7 Ru1 P2 145.91(8) . . ?
C7 Ru1 C8 36.41(10) . . ?
C7 Ru1 C9 60.53(10) . . ?
C7 Ru1 C10 61.28(10) . . ?
C8 Ru1 P1 148.30(7) . . ?
C8 Ru1 P2 109.82(8) . . ?
C8 Ru1 C9 36.20(10) . . ?
C8 Ru1 C10 60.74(10) . . ?
C9 Ru1 P1 135.91(7) . . ?
C9 Ru1 P2 88.48(7) . . ?
C10 Ru1 P1 100.55(7) . . ?
C10 Ru1 P2 102.63(7) . . ?
C10 Ru1 C9 35.98(10) . . ?
C11 Ru1 P1 88.62(7) . . ?
C11 Ru1 P2 139.19(7) . . ?
C11 Ru1 C7 36.78(10) . . ?
C11 Ru1 C8 60.85(10) . . ?
C11 Ru1 C9 60.42(10) . . ?
C11 Ru1 C10 36.78(10) . . ?
C21 P1 Ru1 113.32(8) . . ?
C21 P1 C31 103.53(11) . . ?
C31 P1 Ru1 111.86(8) . . ?
C41 P1 Ru1 120.81(8) . . ?
C41 P1 C21 102.51(11) . . ?
C41 P1 C31 102.90(11) . . ?
C51 P2 Ru1 110.39(8) . . ?
C51 P2 C61 105.10(11) . . ?
C51 P2 C71 105.30(12) . . ?
C61 P2 Ru1 111.08(9) . . ?
C61 P2 C71 98.60(11) . . ?
C71 P2 Ru1 124.40(9) . . ?
C2 C1 Ru1 172.2(2) . . ?
C1 C2 H2 117.2 . . ?
C1 C2 C3 125.6(2) . . ?
C3 C2 H2 117.2 . . ?
C4 C3 C2 115.1(2) . . ?
C6 C3 C2 123.2(2) . . ?
C6 C3 C4 121.7(2) . . ?
C5 C4 C3 177.8(3) . . ?
C4 C5 H5 180.0 . . ?
C3 C6 C81 121.3(2) . . ?
C3 C6 C91 122.3(2) . . ?
C91 C6 C81 116.4(2) . . ?
Ru1 C7 H7 121.3 . . ?
C8 C7 Ru1 73.08(15) . . ?
C8 C7 H7 126.0 . . ?
C8 C7 C11 108.0(2) . . ?
C11 C7 Ru1 71.33(15) . . ?
C11 C7 H7 126.0 . . ?
Ru1 C8 H8 122.8 . . ?
C7 C8 Ru1 70.51(15) . . ?
C7 C8 H8 126.3 . . ?
C7 C8 C9 107.5(2) . . ?
C9 C8 Ru1 72.12(15) . . ?
C9 C8 H8 126.3 . . ?
Ru1 C9 H9 122.6 . . ?
C8 C9 Ru1 71.69(15) . . ?
C8 C9 H9 125.4 . . ?
C10 C9 Ru1 71.96(14) . . ?
C10 C9 C8 109.3(2) . . ?
C10 C9 H9 125.4 . . ?
Ru1 C10 H10 123.1 . . ?
C9 C10 Ru1 72.07(14) . . ?
C9 C10 H10 126.7 . . ?
C9 C10 C11 106.7(2) . . ?
C11 C10 Ru1 69.90(14) . . ?
C11 C10 H10 126.7 . . ?
Ru1 C11 H11 120.8 . . ?
C7 C11 Ru1 71.89(15) . . ?
C7 C11 C10 108.6(2) . . ?
C7 C11 H11 125.7 . . ?
C10 C11 Ru1 73.32(15) . . ?
C10 C11 H11 125.7 . . ?
C22 C21 P1 117.62(18) . . ?
C26 C21 P1 122.90(19) . . ?
C26 C21 C22 119.4(2) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(2) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(2) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C31 P1 119.85(19) . . ?
C32 C31 C36 118.6(2) . . ?
C36 C31 P1 121.5(2) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.9(3) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(3) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.1(3) . . ?
C31 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C42 C41 P1 122.88(19) . . ?
C46 C41 P1 118.22(19) . . ?
C46 C41 C42 118.9(2) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(3) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 120.9(2) . . ?
C45 C46 H46 119.5 . . ?
C52 C51 P2 118.8(2) . . ?
C56 C51 P2 122.16(19) . . ?
C56 C51 C52 118.5(2) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(3) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(3) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.6(3) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 120.4(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C62 C61 P2 118.45(19) . . ?
C66 C61 P2 122.4(2) . . ?
C66 C61 C62 118.9(2) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 C61 120.6(2) . . ?
C63 C62 H62 119.7 . . ?
C62 C63 H63 120.1 . . ?
C64 C63 C62 119.8(3) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.8 . . ?
C63 C64 C65 120.3(2) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.8 . . ?
C64 C65 C66 120.4(2) . . ?
C66 C65 H65 119.8 . . ?
C61 C66 H66 120.1 . . ?
C65 C66 C61 119.9(2) . . ?
C65 C66 H66 120.1 . . ?
C72 C71 P2 119.4(2) . . ?
C72 C71 C76 118.7(2) . . ?
C76 C71 P2 121.5(2) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 120.9(3) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 120.1 . . ?
C74 C73 C72 119.8(3) . . ?
C74 C73 H73 120.1 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 120.0(3) . . ?
C75 C74 H74 120.0 . . ?
C74 C75 H75 119.9 . . ?
C74 C75 C76 120.3(3) . . ?
C76 C75 H75 119.9 . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.2(3) . . ?
C75 C76 H76 119.9 . . ?
C82 C81 C6 120.8(2) . . ?
C82 C81 C86 118.1(3) . . ?
C86 C81 C6 121.1(2) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 C81 120.9(3) . . ?
C83 C82 H82 119.5 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0(3) . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 119.9(3) . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.3(3) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 H86 119.6 . . ?
C85 C86 C81 120.7(3) . . ?
C85 C86 H86 119.6 . . ?
C92 C91 C6 119.6(2) . . ?
C96 C91 C6 122.5(2) . . ?
C96 C91 C92 117.9(2) . . ?
C91 C92 H92 119.3 . . ?
C93 C92 C91 121.3(3) . . ?
C93 C92 H92 119.3 . . ?
C92 C93 H93 120.0 . . ?
C94 C93 C92 119.9(3) . . ?
C94 C93 H93 120.0 . . ?
C93 C94 H94 120.2 . . ?
C95 C94 C93 119.6(3) . . ?
C95 C94 H94 120.2 . . ?
C94 C95 H95 119.5 . . ?
C94 C95 C96 120.9(3) . . ?
C96 C95 H95 119.5 . . ?
C91 C96 H96 119.8 . . ?
C95 C96 C91 120.3(3) . . ?
C95 C96 H96 119.8 . . ?
Cl1 C1S H1SA 108.9 . . ?
Cl1 C1S H1SB 108.9 . . ?
Cl2 C1S Cl1 113.2(2) . . ?
Cl2 C1S H1SA 108.9 . . ?
Cl2 C1S H1SB 108.9 . . ?
H1SA C1S H1SB 107.8 . . ?
Cl3 C2S H2SA 107.3 . . ?
Cl3 C2S H2SB 105(3) . . ?
Cl3 C2S Cl5 116.0(3) . . ?
Cl4 C2S Cl3 111.0(2) . . ?
Cl4 C2S H2SA 111.2 . . ?
Cl4 C2S H2SB 102(3) . . ?
Cl4 C2S Cl5 21.05(15) . . ?
H2SA C2S H2SB 120.4 . . ?
Cl5 C2S H2SA 90.5 . . ?
Cl5 C2S H2SB 117(3) . . ?
F1 P3 F2 89.83(11) . . ?
F3 P3 F1 89.90(10) . . ?
F3 P3 F2 89.27(11) . . ?
F3 P3 F4 90.46(11) . . ?
F4 P3 F1 89.26(11) . . ?
F4 P3 F2 179.06(12) . . ?
F5 P3 F1 90.16(12) . . ?
F5 P3 F2 89.63(12) . . ?
F5 P3 F3 178.90(13) . . ?
F5 P3 F4 90.64(12) . . ?
F6 P3 F1 179.55(12) . . ?
F6 P3 F2 90.40(11) . . ?
F6 P3 F3 89.72(12) . . ?
F6 P3 F4 90.50(11) . . ?
F6 P3 F5 90.23(13) . . ?

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 0 0 0.0633 -0.9984 0.0008 -0.0024 -0.0002 0.0579 0.0161
1 0 0 0.0633 0.9984 -0.0008 0.0024 0.0002 -0.0579 -0.0161
0 -1 1 0.1023 -0.0015 -0.9988 1.0004 0.0452 -0.0032 -0.0291
0 -1 -1 0.1389 0.0010 -1.0000 -1.0000 -0.0079 -0.0034 0.0532
0 1 0 0.1960 0.0002 0.9994 -0.0002 -0.0187 0.0033 -0.0120
-1 2 -3 0.0754 -0.9940 1.9977 -3.0034 -0.1172 0.0643 0.1156
-1 3 1 0.2089 -0.9989 2.9995 0.9973 -0.0297 0.0678 -0.0611

####################################################################### 
# 
# 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_5a_13srv164
_database_code_depnum_ccdc_archive 'CCDC 1518245'
_audit_update_record             
;
2016-11-21 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;
_audit_creation_date             2013-05-30
_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         'C59 H46 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C60 H48 Cl2 P2 Ru'
_chemical_formula_weight         1002.89
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.4352(6)
_cell_length_b                   24.6836(13)
_cell_length_c                   18.6025(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.3900(10)
_cell_angle_gamma                90.00
_cell_volume                     4740.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9770
_cell_measurement_temperature    120
_cell_measurement_theta_max      31.00
_cell_measurement_theta_min      2.27
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7392
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2006/1 (Bruker,2006) was used for absorption correction.
R(int) was 0.0488 before and 0.0276 after correction.
The Ratio of minimum to maximum transmission is 0.7392.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_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 and/or
 2θ 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  0.0307
_diffrn_reflns_av_unetI/netI     0.0197
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            83912
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.38
_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                11966
_reflns_number_total             13820
_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         0.708
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         13820
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0294
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0350P)²+3.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0792
_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
2.a Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), 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)
2.c :
 C5(H5)
;
_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 0.314766(10) 0.713100(4) 0.762559(6) 0.01426(3) Uani 1 1 d . . .
P1 P 0.36559(4) 0.740181(15) 0.880631(19) 0.01616(7) Uani 1 1 d . . .
P2 P 0.48772(4) 0.657633(15) 0.753160(19) 0.01555(7) Uani 1 1 d . . .
C1 C 0.21545(14) 0.65089(6) 0.79597(8) 0.0185(3) Uani 1 1 d . . .
C2 C 0.14629(15) 0.61351(6) 0.80954(8) 0.0216(3) Uani 1 1 d . . .
C3 C 0.08388(15) 0.56641(6) 0.83276(9) 0.0209(3) Uani 1 1 d . . .
C4 C 0.10041(15) 0.55855(7) 0.91046(9) 0.0235(3) Uani 1 1 d . . .
C5 C 0.10878(18) 0.55417(8) 0.97462(10) 0.0312(4) Uani 1 1 d . . .
H5 H 0.1153 0.5507 1.0248 0.037 Uiso 1 1 calc R . .
C6 C 0.01240(15) 0.52998(6) 0.78753(8) 0.0205(3) Uani 1 1 d . . .
C7 C 0.15295(16) 0.76917(7) 0.72155(9) 0.0249(3) Uani 1 1 d . . .
H7 H 0.0858 0.7765 0.7480 0.030 Uiso 1 1 calc R . .
C8 C 0.15613(16) 0.72668(7) 0.66986(9) 0.0243(3) Uani 1 1 d . . .
H8 H 0.0912 0.7013 0.6565 0.029 Uiso 1 1 calc R . .
C9 C 0.27514(16) 0.72998(7) 0.64268(8) 0.0221(3) Uani 1 1 d . . .
H9 H 0.3020 0.7071 0.6080 0.027 Uiso 1 1 calc R . .
C10 C 0.34748(16) 0.77424(7) 0.67728(9) 0.0230(3) Uani 1 1 d . . .
H10 H 0.4297 0.7852 0.6696 0.028 Uiso 1 1 calc R . .
C11 C 0.27128(16) 0.79833(6) 0.72523(9) 0.0242(3) Uani 1 1 d . . .
H11 H 0.2946 0.8283 0.7545 0.029 Uiso 1 1 calc R . .
C21 C 0.48559(15) 0.79478(6) 0.90076(8) 0.0197(3) Uani 1 1 d . . .
C22 C 0.54763(15) 0.81683(6) 0.84632(9) 0.0225(3) Uani 1 1 d . . .
H22 H 0.5253 0.8051 0.7986 0.027 Uiso 1 1 calc R . .
C23 C 0.64304(17) 0.85635(7) 0.86253(10) 0.0276(3) Uani 1 1 d . . .
H23 H 0.6843 0.8707 0.8257 0.033 Uiso 1 1 calc R . .
C24 C 0.67646(17) 0.87430(7) 0.93346(10) 0.0284(3) Uani 1 1 d . . .
H24 H 0.7398 0.9008 0.9442 0.034 Uiso 1 1 calc R . .
C25 C 0.61551(17) 0.85280(7) 0.98806(9) 0.0276(3) Uani 1 1 d . . .
H25 H 0.6375 0.8650 1.0356 0.033 Uiso 1 1 calc R . .
C26 C 0.52158(17) 0.81313(7) 0.97228(9) 0.0249(3) Uani 1 1 d . . .
H26 H 0.4820 0.7985 1.0095 0.030 Uiso 1 1 calc R . .
C31 C 0.22114(15) 0.76913(7) 0.91296(8) 0.0230(3) Uani 1 1 d . . .
C32 C 0.21553(19) 0.82270(8) 0.93682(9) 0.0302(4) Uani 1 1 d . . .
H32 H 0.2868 0.8453 0.9366 0.036 Uiso 1 1 calc R . .
C33 C 0.1040(2) 0.84263(9) 0.96091(10) 0.0404(5) Uani 1 1 d . . .
H33 H 0.1018 0.8783 0.9769 0.049 Uiso 1 1 calc R . .
C34 C -0.0026(2) 0.80986(11) 0.96108(10) 0.0429(5) Uani 1 1 d . . .
H34 H -0.0763 0.8231 0.9778 0.052 Uiso 1 1 calc R . .
C35 C 0.00025(18) 0.75720(11) 0.93637(10) 0.0401(5) Uani 1 1 d . . .
H35 H -0.0717 0.7350 0.9366 0.048 Uiso 1 1 calc R . .
C36 C 0.11041(16) 0.73693(9) 0.91101(9) 0.0313(4) Uani 1 1 d . . .
H36 H 0.1101 0.7019 0.8927 0.038 Uiso 1 1 calc R . .
C41 C 0.42837(14) 0.69341(6) 0.95443(8) 0.0182(3) Uani 1 1 d . . .
C42 C 0.56226(16) 0.68908(7) 0.97474(9) 0.0253(3) Uani 1 1 d . . .
H42 H 0.6174 0.7093 0.9503 0.030 Uiso 1 1 calc R . .
C43 C 0.61402(19) 0.65508(8) 1.03077(11) 0.0342(4) Uani 1 1 d . . .
H43 H 0.7033 0.6531 1.0441 0.041 Uiso 1 1 calc R . .
C44 C 0.5332(2) 0.62396(8) 1.06697(10) 0.0369(4) Uani 1 1 d . . .
H44 H 0.5678 0.6017 1.1052 0.044 Uiso 1 1 calc R . .
C45 C 0.4010(2) 0.62635(8) 1.04575(10) 0.0339(4) Uani 1 1 d . . .
H45 H 0.3466 0.6046 1.0688 0.041 Uiso 1 1 calc R . .
C46 C 0.34839(17) 0.66095(7) 0.99015(9) 0.0249(3) Uani 1 1 d . . .
H46 H 0.2591 0.6624 0.9767 0.030 Uiso 1 1 calc R . .
C51 C 0.62266(14) 0.69529(6) 0.72409(8) 0.0179(3) Uani 1 1 d . . .
C52 C 0.62870(15) 0.70292(6) 0.65005(8) 0.0201(3) Uani 1 1 d . . .
H52 H 0.5688 0.6857 0.6156 0.024 Uiso 1 1 calc R . .
C53 C 0.72310(16) 0.73592(6) 0.62724(9) 0.0224(3) Uani 1 1 d . . .
H53 H 0.7261 0.7404 0.5779 0.027 Uiso 1 1 calc R . .
C54 C 0.81267(15) 0.76212(7) 0.67792(9) 0.0242(3) Uani 1 1 d . . .
H54 H 0.8763 0.7839 0.6627 0.029 Uiso 1 1 calc R . .
C55 C 0.80671(15) 0.75557(7) 0.75159(9) 0.0261(3) Uani 1 1 d . . .
H55 H 0.8664 0.7732 0.7857 0.031 Uiso 1 1 calc R . .
C56 C 0.71195(15) 0.72279(7) 0.77457(8) 0.0224(3) Uani 1 1 d . . .
H56 H 0.7080 0.7191 0.8240 0.027 Uiso 1 1 calc R . .
C61 C 0.45692(15) 0.60552(6) 0.68149(8) 0.0189(3) Uani 1 1 d . . .
C62 C 0.33072(16) 0.58912(6) 0.65546(8) 0.0217(3) Uani 1 1 d . . .
H62 H 0.2611 0.6060 0.6722 0.026 Uiso 1 1 calc R . .
C63 C 0.30858(18) 0.54746(7) 0.60437(9) 0.0271(3) Uani 1 1 d . . .
H63 H 0.2243 0.5366 0.5874 0.033 Uiso 1 1 calc R . .
C64 C 0.41156(19) 0.52230(7) 0.57885(9) 0.0302(4) Uani 1 1 d . . .
H64 H 0.3964 0.4948 0.5444 0.036 Uiso 1 1 calc R . .
C65 C 0.53772(19) 0.53812(7) 0.60469(10) 0.0302(4) Uani 1 1 d . . .
H65 H 0.6069 0.5212 0.5875 0.036 Uiso 1 1 calc R . .
C66 C 0.56065(17) 0.57903(7) 0.65603(9) 0.0243(3) Uani 1 1 d . . .
H66 H 0.6453 0.5890 0.6737 0.029 Uiso 1 1 calc R . .
C71 C 0.56293(15) 0.61262(6) 0.82593(8) 0.0194(3) Uani 1 1 d . . .
C72 C 0.47823(16) 0.58260(6) 0.86241(9) 0.0227(3) Uani 1 1 d . . .
H72 H 0.3894 0.5884 0.8519 0.027 Uiso 1 1 calc R . .
C73 C 0.52577(18) 0.54428(7) 0.91411(9) 0.0280(3) Uani 1 1 d . . .
H73 H 0.4686 0.5241 0.9373 0.034 Uiso 1 1 calc R . .
C74 C 0.65776(19) 0.53600(8) 0.93127(10) 0.0322(4) Uani 1 1 d . . .
H74 H 0.6894 0.5109 0.9668 0.039 Uiso 1 1 calc R . .
C75 C 0.74280(18) 0.56517(8) 0.89541(10) 0.0326(4) Uani 1 1 d . . .
H75 H 0.8315 0.5594 0.9067 0.039 Uiso 1 1 calc R . .
C76 C 0.69594(16) 0.60310(7) 0.84254(9) 0.0261(3) Uani 1 1 d . . .
H76 H 0.7534 0.6222 0.8182 0.031 Uiso 1 1 calc R . .
C81 C -0.02669(15) 0.47696(6) 0.81512(9) 0.0221(3) Uani 1 1 d . . .
C82 C 0.06149(17) 0.44542(7) 0.86107(10) 0.0287(3) Uani 1 1 d . . .
H82 H 0.1451 0.4583 0.8756 0.034 Uiso 1 1 calc R . .
C83 C 0.02604(19) 0.39525(7) 0.88532(12) 0.0339(4) Uani 1 1 d . . .
H83 H 0.0856 0.3748 0.9161 0.041 Uiso 1 1 calc R . .
C84 C -0.09788(19) 0.37543(7) 0.86379(11) 0.0317(4) Uani 1 1 d . . .
H84 H -0.1214 0.3417 0.8799 0.038 Uiso 1 1 calc R . .
C85 C -0.18568(18) 0.40582(7) 0.81858(10) 0.0286(3) Uani 1 1 d . . .
H85 H -0.2690 0.3926 0.8042 0.034 Uiso 1 1 calc R . .
C86 C -0.15100(16) 0.45619(7) 0.79406(9) 0.0252(3) Uani 1 1 d . . .
H86 H -0.2113 0.4763 0.7633 0.030 Uiso 1 1 calc R . .
C91 C -0.02591(15) 0.54116(6) 0.70882(9) 0.0215(3) Uani 1 1 d . . .
C92 C -0.02720(17) 0.49942(7) 0.65799(9) 0.0259(3) Uani 1 1 d . . .
H92 H -0.0010 0.4648 0.6735 0.031 Uiso 1 1 calc R . .
C93 C -0.06718(18) 0.50894(7) 0.58444(9) 0.0290(3) Uani 1 1 d . . .
H93 H -0.0665 0.4808 0.5513 0.035 Uiso 1 1 calc R . .
C94 C -0.10796(18) 0.55999(8) 0.56017(9) 0.0296(3) Uani 1 1 d . . .
H94 H -0.1349 0.5662 0.5110 0.035 Uiso 1 1 calc R . .
C95 C -0.10810(17) 0.60187(7) 0.61026(10) 0.0277(3) Uani 1 1 d . . .
H95 H -0.1358 0.6362 0.5944 0.033 Uiso 1 1 calc R . .
C96 C -0.06715(15) 0.59276(7) 0.68392(9) 0.0236(3) Uani 1 1 d . . .
H96 H -0.0672 0.6211 0.7168 0.028 Uiso 1 1 calc R . .
Cl1 Cl 0.30655(6) 0.45827(3) 0.76576(4) 0.05789(17) Uani 1 1 d . . .
Cl2 Cl 0.50635(7) 0.40579(2) 0.69737(3) 0.05340(15) Uani 1 1 d . . .
C1S C 0.4684(2) 0.45965(8) 0.75307(11) 0.0352(4) Uani 1 1 d . . .
H1SA H 0.5229 0.4573 0.7999 0.042 Uiso 1 1 calc R . .
H1SB H 0.4867 0.4938 0.7309 0.042 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 P1 2.2831(4) . ?
Ru1 P2 2.2923(4) . ?
Ru1 C1 2.0017(15) . ?
Ru1 C7 2.2301(16) . ?
Ru1 C8 2.2346(15) . ?
Ru1 C9 2.2468(14) . ?
Ru1 C10 2.2514(15) . ?
Ru1 C11 2.2410(16) . ?
P1 C21 1.8406(16) . ?
P1 C31 1.8464(16) . ?
P1 C41 1.8395(15) . ?
P2 C51 1.8335(15) . ?
P2 C61 1.8467(15) . ?
P2 C71 1.8366(15) . ?
C1 C2 1.220(2) . ?
C2 C3 1.430(2) . ?
C3 C4 1.444(2) . ?
C3 C6 1.375(2) . ?
C4 C5 1.189(2) . ?
C5 H5 0.9300 . ?
C6 C81 1.484(2) . ?
C6 C91 1.486(2) . ?
C7 H7 0.9300 . ?
C7 C8 1.427(2) . ?
C7 C11 1.422(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.410(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.427(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.410(2) . ?
C11 H11 0.9300 . ?
C21 C22 1.390(2) . ?
C21 C26 1.404(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(2) . ?
C23 H23 0.9300 . ?
C23 C24 1.387(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.381(3) . ?
C25 H25 0.9300 . ?
C25 C26 1.386(2) . ?
C26 H26 0.9300 . ?
C31 C32 1.399(2) . ?
C31 C36 1.399(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.396(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.376(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.380(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.397(2) . ?
C36 H36 0.9300 . ?
C41 C42 1.397(2) . ?
C41 C46 1.394(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.380(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.391(2) . ?
C46 H46 0.9300 . ?
C51 C52 1.401(2) . ?
C51 C56 1.398(2) . ?
C52 H52 0.9300 . ?
C52 C53 1.391(2) . ?
C53 H53 0.9300 . ?
C53 C54 1.387(2) . ?
C54 H54 0.9300 . ?
C54 C55 1.390(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.392(2) . ?
C56 H56 0.9300 . ?
C61 C62 1.395(2) . ?
C61 C66 1.405(2) . ?
C62 H62 0.9300 . ?
C62 C63 1.396(2) . ?
C63 H63 0.9300 . ?
C63 C64 1.384(3) . ?
C64 H64 0.9300 . ?
C64 C65 1.390(3) . ?
C65 H65 0.9300 . ?
C65 C66 1.386(2) . ?
C66 H66 0.9300 . ?
C71 C72 1.402(2) . ?
C71 C76 1.397(2) . ?
C72 H72 0.9300 . ?
C72 C73 1.388(2) . ?
C73 H73 0.9300 . ?
C73 C74 1.383(3) . ?
C74 H74 0.9300 . ?
C74 C75 1.387(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.394(2) . ?
C76 H76 0.9300 . ?
C81 C82 1.398(2) . ?
C81 C86 1.397(2) . ?
C82 H82 0.9300 . ?
C82 C83 1.387(2) . ?
C83 H83 0.9300 . ?
C83 C84 1.386(3) . ?
C84 H84 0.9300 . ?
C84 C85 1.373(3) . ?
C85 H85 0.9300 . ?
C85 C86 1.391(2) . ?
C86 H86 0.9300 . ?
C91 C92 1.397(2) . ?
C91 C96 1.401(2) . ?
C92 H92 0.9300 . ?
C92 C93 1.391(2) . ?
C93 H93 0.9300 . ?
C93 C94 1.384(3) . ?
C94 H94 0.9300 . ?
C94 C95 1.392(3) . ?
C95 H95 0.9300 . ?
C95 C96 1.393(2) . ?
C96 H96 0.9300 . ?
Cl1 C1S 1.740(2) . ?
Cl2 C1S 1.766(2) . ?
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 P2 99.978(14) . . ?
C1 Ru1 P1 89.09(4) . . ?
C1 Ru1 P2 90.83(4) . . ?
C1 Ru1 C7 100.48(6) . . ?
C1 Ru1 C8 89.77(6) . . ?
C1 Ru1 C9 114.95(6) . . ?
C1 Ru1 C10 150.65(6) . . ?
C1 Ru1 C11 136.54(6) . . ?
C7 Ru1 P1 101.85(5) . . ?
C7 Ru1 P2 155.50(4) . . ?
C7 Ru1 C8 37.27(6) . . ?
C7 Ru1 C9 61.63(6) . . ?
C7 Ru1 C10 61.84(6) . . ?
C7 Ru1 C11 37.09(6) . . ?
C8 Ru1 P1 137.77(5) . . ?
C8 Ru1 P2 122.25(5) . . ?
C8 Ru1 C9 36.67(6) . . ?
C8 Ru1 C10 61.77(6) . . ?
C8 Ru1 C11 61.73(6) . . ?
C9 Ru1 P1 152.11(4) . . ?
C9 Ru1 P2 93.90(4) . . ?
C9 Ru1 C10 36.99(6) . . ?
C10 Ru1 P1 116.35(4) . . ?
C10 Ru1 P2 98.31(4) . . ?
C11 Ru1 P1 91.80(4) . . ?
C11 Ru1 P2 131.54(5) . . ?
C11 Ru1 C9 61.24(6) . . ?
C11 Ru1 C10 36.59(6) . . ?
C21 P1 Ru1 117.76(5) . . ?
C21 P1 C31 102.35(8) . . ?
C31 P1 Ru1 109.91(5) . . ?
C41 P1 Ru1 122.80(5) . . ?
C41 P1 C21 98.63(7) . . ?
C41 P1 C31 102.62(7) . . ?
C51 P2 Ru1 111.52(5) . . ?
C51 P2 C61 101.57(7) . . ?
C51 P2 C71 105.08(7) . . ?
C61 P2 Ru1 114.52(5) . . ?
C71 P2 Ru1 124.17(5) . . ?
C71 P2 C61 96.97(7) . . ?
C2 C1 Ru1 173.20(13) . . ?
C1 C2 C3 170.57(17) . . ?
C2 C3 C4 114.74(14) . . ?
C6 C3 C2 125.27(15) . . ?
C6 C3 C4 119.98(14) . . ?
C5 C4 C3 176.35(19) . . ?
C4 C5 H5 180.0 . . ?
C3 C6 C81 121.13(14) . . ?
C3 C6 C91 121.69(14) . . ?
C81 C6 C91 117.16(13) . . ?
Ru1 C7 H7 122.0 . . ?
C8 C7 Ru1 71.54(9) . . ?
C8 C7 H7 126.3 . . ?
C11 C7 Ru1 71.87(9) . . ?
C11 C7 H7 126.3 . . ?
C11 C7 C8 107.40(14) . . ?
Ru1 C8 H8 122.3 . . ?
C7 C8 Ru1 71.19(9) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Ru1 72.14(9) . . ?
C9 C8 C7 107.92(14) . . ?
C9 C8 H8 126.0 . . ?
Ru1 C9 H9 123.0 . . ?
C8 C9 Ru1 71.19(9) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.55(14) . . ?
C10 C9 Ru1 71.68(8) . . ?
C10 C9 H9 125.7 . . ?
Ru1 C10 H10 122.7 . . ?
C9 C10 Ru1 71.33(9) . . ?
C9 C10 H10 126.3 . . ?
C11 C10 Ru1 71.30(9) . . ?
C11 C10 C9 107.35(14) . . ?
C11 C10 H10 126.3 . . ?
Ru1 C11 H11 122.9 . . ?
C7 C11 Ru1 71.04(9) . . ?
C7 C11 H11 125.6 . . ?
C10 C11 Ru1 72.11(9) . . ?
C10 C11 C7 108.78(15) . . ?
C10 C11 H11 125.6 . . ?
C22 C21 P1 120.91(12) . . ?
C22 C21 C26 118.40(15) . . ?
C26 C21 P1 120.60(12) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.65(15) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.09(16) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.87(16) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.21(16) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.78(16) . . ?
C25 C26 H26 119.6 . . ?
C32 C31 P1 122.90(14) . . ?
C36 C31 P1 118.83(13) . . ?
C36 C31 C32 118.22(16) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.69(19) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(2) . . ?
C34 C33 H33 119.8 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.75(17) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C31 C36 H36 119.8 . . ?
C35 C36 C31 120.33(19) . . ?
C35 C36 H36 119.8 . . ?
C42 C41 P1 118.88(12) . . ?
C46 C41 P1 122.95(12) . . ?
C46 C41 C42 118.15(14) . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.98(16) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.9 . . ?
C42 C43 C44 120.23(18) . . ?
C44 C43 H43 119.9 . . ?
C43 C44 H44 120.3 . . ?
C45 C44 C43 119.42(16) . . ?
C45 C44 H44 120.3 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.58(17) . . ?
C46 C45 H45 119.7 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.58(16) . . ?
C45 C46 H46 119.7 . . ?
C52 C51 P2 120.33(11) . . ?
C56 C51 P2 120.87(11) . . ?
C56 C51 C52 118.29(14) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 C51 120.93(14) . . ?
C53 C52 H52 119.5 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.17(14) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.2 . . ?
C53 C54 C55 119.55(15) . . ?
C55 C54 H54 120.2 . . ?
C54 C55 H55 119.8 . . ?
C54 C55 C56 120.40(15) . . ?
C56 C55 H55 119.8 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.62(15) . . ?
C55 C56 H56 119.7 . . ?
C62 C61 P2 120.58(12) . . ?
C62 C61 C66 118.86(14) . . ?
C66 C61 P2 120.41(12) . . ?
C61 C62 H62 119.9 . . ?
C61 C62 C63 120.26(15) . . ?
C63 C62 H62 119.9 . . ?
C62 C63 H63 119.9 . . ?
C64 C63 C62 120.29(16) . . ?
C64 C63 H63 119.9 . . ?
C63 C64 H64 120.0 . . ?
C63 C64 C65 119.93(16) . . ?
C65 C64 H64 120.0 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.15(16) . . ?
C66 C65 H65 119.9 . . ?
C61 C66 H66 119.8 . . ?
C65 C66 C61 120.48(16) . . ?
C65 C66 H66 119.8 . . ?
C72 C71 P2 116.41(11) . . ?
C76 C71 P2 124.65(12) . . ?
C76 C71 C72 118.70(14) . . ?
C71 C72 H72 119.7 . . ?
C73 C72 C71 120.58(15) . . ?
C73 C72 H72 119.7 . . ?
C72 C73 H73 119.9 . . ?
C74 C73 C72 120.25(16) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 H74 120.1 . . ?
C73 C74 C75 119.86(16) . . ?
C75 C74 H74 120.1 . . ?
C74 C75 H75 119.8 . . ?
C74 C75 C76 120.32(16) . . ?
C76 C75 H75 119.8 . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.26(16) . . ?
C75 C76 H76 119.9 . . ?
C82 C81 C6 120.86(14) . . ?
C86 C81 C6 121.16(15) . . ?
C86 C81 C82 117.95(15) . . ?
C81 C82 H82 119.6 . . ?
C83 C82 C81 120.88(17) . . ?
C83 C82 H82 119.6 . . ?
C82 C83 H83 119.9 . . ?
C84 C83 C82 120.22(18) . . ?
C84 C83 H83 119.9 . . ?
C83 C84 H84 120.2 . . ?
C85 C84 C83 119.69(17) . . ?
C85 C84 H84 120.2 . . ?
C84 C85 H85 119.8 . . ?
C84 C85 C86 120.48(17) . . ?
C86 C85 H85 119.8 . . ?
C81 C86 H86 119.6 . . ?
C85 C86 C81 120.78(17) . . ?
C85 C86 H86 119.6 . . ?
C92 C91 C6 120.29(15) . . ?
C92 C91 C96 118.33(15) . . ?
C96 C91 C6 121.32(14) . . ?
C91 C92 H92 119.6 . . ?
C93 C92 C91 120.86(16) . . ?
C93 C92 H92 119.6 . . ?
C92 C93 H93 119.7 . . ?
C94 C93 C92 120.55(16) . . ?
C94 C93 H93 119.7 . . ?
C93 C94 H94 120.4 . . ?
C93 C94 C95 119.21(16) . . ?
C95 C94 H94 120.4 . . ?
C94 C95 H95 119.7 . . ?
C94 C95 C96 120.58(16) . . ?
C96 C95 H95 119.7 . . ?
C91 C96 H96 119.8 . . ?
C95 C96 C91 120.47(15) . . ?
C95 C96 H96 119.8 . . ?
Cl1 C1S Cl2 111.73(12) . . ?
Cl1 C1S H1SA 109.3 . . ?
Cl1 C1S H1SB 109.3 . . ?
Cl2 C1S H1SA 109.3 . . ?
Cl2 C1S H1SB 109.3 . . ?
H1SA C1S H1SB 107.9 . . ?

