# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_5
_database_code_depnum_ccdc_archive 'CCDC 1838426'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2015-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H27 P3'
_chemical_formula_sum            'C31 H27 P3'
_chemical_formula_weight         492.43
_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'
P P 0.1023 0.0942 '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                   7.5692(9)
_cell_length_b                   12.6145(16)
_cell_length_c                   15.2354(17)
_cell_angle_alpha                69.228(5)
_cell_angle_beta                 76.539(5)
_cell_angle_gamma                73.790(5)
_cell_volume                     1291.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.75
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0503 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.9270.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            34832
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.492
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6516
_reflns_number_total             7806
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7806
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.044
_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)+(0.0394P)²+0.4221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0823
_refine_ls_wR_factor_ref         0.0873
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 0.70598(4) 0.73334(2) 0.24808(2) 0.01587(7) Uani 1 1 d . . . . .
P2 P 0.73477(4) 0.96274(2) 0.26645(2) 0.01516(7) Uani 1 1 d . . . . .
P3 P 0.74817(4) 0.51936(3) 0.18582(2) 0.01687(7) Uani 1 1 d . . . . .
C1 C 0.81757(15) 0.84896(9) 0.20851(7) 0.0151(2) Uani 1 1 d . . . . .
C2 C 0.97649(16) 0.85716(10) 0.13869(8) 0.0163(2) Uani 1 1 d . . . . .
C3 C 1.05298(16) 0.77309(10) 0.09285(8) 0.0174(2) Uani 1 1 d . . . . .
H3 H 1.1594 0.7846 0.0461 0.021 Uiso 1 1 calc R . . . .
C4 C 0.98786(16) 0.67327(10) 0.10924(8) 0.0171(2) Uani 1 1 d . . . . .
C5 C 0.83211(16) 0.64707(9) 0.17719(7) 0.0158(2) Uani 1 1 d . . . . .
C6 C 1.07186(17) 0.95696(11) 0.11281(9) 0.0219(2) Uani 1 1 d . . . . .
H6A H 0.9861 1.0302 0.0863 0.033 Uiso 1 1 calc GR . . . .
H6B H 1.1825 0.9467 0.0656 0.033 Uiso 1 1 calc GR . . . .
H6C H 1.1088 0.9587 0.1697 0.033 Uiso 1 1 calc GR . . . .
C7 C 1.09291(19) 0.59308(11) 0.05157(9) 0.0245(3) Uani 1 1 d . . . . .
H7A H 1.1925 0.6270 0.0059 0.037 Uiso 1 1 calc GR . . . .
H7B H 1.0074 0.5826 0.0174 0.037 Uiso 1 1 calc GR . . . .
H7C H 1.1469 0.5176 0.0940 0.037 Uiso 1 1 calc GR . . . .
C8 C 0.53806(16) 0.91656(9) 0.35465(7) 0.0160(2) Uani 1 1 d . . . . .
C9 C 0.37019(17) 0.91512(10) 0.33279(8) 0.0205(2) Uani 1 1 d . . . . .
H9 H 0.3543 0.9363 0.2683 0.025 Uiso 1 1 calc R . . . .
C10 C 0.22583(18) 0.88304(11) 0.40448(10) 0.0263(3) Uani 1 1 d . . . . .
H10 H 0.1115 0.8827 0.3890 0.032 Uiso 1 1 calc R . . . .
C11 C 0.2489(2) 0.85153(12) 0.49885(10) 0.0315(3) Uani 1 1 d . . . . .
H11 H 0.1502 0.8297 0.5479 0.038 Uiso 1 1 calc R . . . .
C12 C 0.4150(2) 0.85181(12) 0.52153(9) 0.0315(3) Uani 1 1 d . . . . .
H12 H 0.4307 0.8296 0.5862 0.038 Uiso 1 1 calc R . . . .
C13 C 0.55917(19) 0.88459(11) 0.44985(8) 0.0226(2) Uani 1 1 d . . . . .
H13 H 0.6729 0.8852 0.4658 0.027 Uiso 1 1 calc R . . . .
C14 C 0.61229(16) 1.08365(10) 0.17644(8) 0.0164(2) Uani 1 1 d . . . . .
C15 C 0.53982(17) 1.07208(11) 0.10465(8) 0.0207(2) Uani 1 1 d . . . . .
H15 H 0.5564 0.9974 0.0985 0.025 Uiso 1 1 calc R . . . .
C16 C 0.44337(18) 1.16953(12) 0.04211(9) 0.0259(3) Uani 1 1 d . . . . .
H16 H 0.3941 1.1609 -0.0063 0.031 Uiso 1 1 calc R . . . .
C17 C 0.41894(18) 1.27890(11) 0.05021(9) 0.0272(3) Uani 1 1 d . . . . .
H17 H 0.3531 1.3451 0.0075 0.033 Uiso 1 1 calc R . . . .
C18 C 0.49065(18) 1.29150(11) 0.12061(9) 0.0250(3) Uani 1 1 d . . . . .
H18 H 0.4742 1.3664 0.1262 0.030 Uiso 1 1 calc R . . . .
C19 C 0.58700(17) 1.19443(10) 0.18329(8) 0.0197(2) Uani 1 1 d . . . . .
H19 H 0.6362 1.2038 0.2314 0.024 Uiso 1 1 calc R . . . .
C20 C 0.54477(16) 0.52451(10) 0.27818(8) 0.0180(2) Uani 1 1 d . . . . .
C21 C 0.54045(18) 0.45460(11) 0.37266(8) 0.0213(2) Uani 1 1 d . . . . .
H21 H 0.6474 0.3971 0.3923 0.026 Uiso 1 1 calc R . . . .
C22 C 0.38031(19) 0.46847(12) 0.43854(9) 0.0253(3) Uani 1 1 d . . . . .
H22 H 0.3778 0.4193 0.5024 0.030 Uiso 1 1 calc R . . . .
C23 C 0.22564(18) 0.55337(12) 0.41120(9) 0.0263(3) Uani 1 1 d . . . . .
H23 H 0.1188 0.5652 0.4567 0.032 Uiso 1 1 calc R . . . .
C24 C 0.22670(18) 0.62180(12) 0.31649(10) 0.0265(3) Uani 1 1 d . . . . .
H24 H 0.1196 0.6795 0.2973 0.032 Uiso 1 1 calc R . . . .
C25 C 0.38304(17) 0.60591(11) 0.25051(9) 0.0233(2) Uani 1 1 d . . . . .
H25 H 0.3809 0.6507 0.1856 0.028 Uiso 1 1 calc R . . . .
C26 C 0.92049(16) 0.39831(10) 0.24677(8) 0.0168(2) Uani 1 1 d . . . . .
C27 C 0.96069(17) 0.29535(10) 0.22430(8) 0.0185(2) Uani 1 1 d . . . . .
H27 H 0.9005 0.2910 0.1779 0.022 Uiso 1 1 calc R . . . .
C28 C 1.08777(17) 0.19894(10) 0.26896(8) 0.0212(2) Uani 1 1 d . . . . .
H28 H 1.1121 0.1288 0.2539 0.025 Uiso 1 1 calc R . . . .
C29 C 1.17883(17) 0.20518(10) 0.33541(8) 0.0210(2) Uani 1 1 d . . . . .
H29 H 1.2653 0.1392 0.3662 0.025 Uiso 1 1 calc R . . . .
C30 C 1.14376(18) 0.30772(11) 0.35698(9) 0.0233(2) Uani 1 1 d . . . . .
H30 H 1.2083 0.3125 0.4015 0.028 Uiso 1 1 calc R . . . .
C31 C 1.01419(18) 0.40362(10) 0.31356(9) 0.0218(2) Uani 1 1 d . . . . .
H31 H 0.9892 0.4733 0.3294 0.026 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
P1 C1 1.7410(12) . ?
P1 C5 1.7424(12) . ?
P2 C1 1.8359(12) . ?
P2 C8 1.8329(12) . ?
P2 C14 1.8399(11) . ?
P3 C5 1.8435(12) . ?
P3 C20 1.8317(12) . ?
P3 C26 1.8280(12) . ?
C1 C2 1.4089(15) . ?
C2 C3 1.3935(16) . ?
C2 C6 1.5114(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.3989(16) . ?
C4 C5 1.4062(16) . ?
C4 C7 1.5113(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.3929(17) . ?
C8 C13 1.3960(16) . ?
C9 H9 0.9500 . ?
C9 C10 1.3887(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.389(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.3900(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3984(16) . ?
C14 C19 1.3946(16) . ?
C15 H15 0.9500 . ?
C15 C16 1.3943(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.3926(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.3944(16) . ?
C20 C25 1.4008(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.3954(18) . ?
C22 H22 0.9500 . ?
C22 C23 1.3790(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.3936(19) . ?
C24 H24 0.9500 . ?
C24 C25 1.3812(18) . ?
C25 H25 0.9500 . ?
C26 C27 1.3938(16) . ?
C26 C31 1.3978(16) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900(16) . ?
C28 H28 0.9500 . ?
C28 C29 1.3849(18) . ?
C29 H29 0.9500 . ?
C29 C30 1.3859(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.3911(17) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 C5 102.76(5) . . ?
C1 P2 C14 102.14(5) . . ?
C8 P2 C1 103.55(5) . . ?
C8 P2 C14 100.92(5) . . ?
C20 P3 C5 101.67(5) . . ?
C26 P3 C5 102.66(5) . . ?
C26 P3 C20 103.24(5) . . ?
P1 C1 P2 118.52(6) . . ?
C2 C1 P1 124.01(9) . . ?
C2 C1 P2 117.33(8) . . ?
C1 C2 C6 120.57(10) . . ?
C3 C2 C1 121.50(10) . . ?
C3 C2 C6 117.91(10) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.14(11) . . ?
C4 C3 H3 116.9 . . ?
C3 C4 C5 121.81(10) . . ?
C3 C4 C7 117.37(10) . . ?
C5 C4 C7 120.82(11) . . ?
P1 C5 P3 118.32(6) . . ?
C4 C5 P1 123.72(9) . . ?
C4 C5 P3 117.83(8) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 124.53(8) . . ?
C9 C8 C13 118.90(11) . . ?
C13 C8 P2 116.54(9) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.56(11) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.86(13) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.19(12) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.03(12) . . ?
C13 C12 H12 120.0 . . ?
C8 C13 H13 119.8 . . ?
C12 C13 C8 120.47(12) . . ?
C12 C13 H13 119.8 . . ?
C15 C14 P2 125.13(9) . . ?
C19 C14 P2 116.33(9) . . ?
C19 C14 C15 118.52(10) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.34(12) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.35(12) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.84(11) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.03(12) . . ?
C19 C18 H18 120.0 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.92(12) . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P3 124.96(9) . . ?
C21 C20 C25 118.48(11) . . ?
C25 C20 P3 116.56(9) . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.53(12) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.20(12) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.74(12) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.16(12) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 119.6 . . ?
C24 C25 C20 120.73(12) . . ?
C24 C25 H25 119.6 . . ?
C27 C26 P3 117.57(9) . . ?
C27 C26 C31 118.59(10) . . ?
C31 C26 P3 123.84(9) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.84(11) . . ?
C28 C27 H27 119.6 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.96(11) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.96(11) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.11(11) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 H31 119.7 . . ?
C30 C31 C26 120.51(11) . . ?
C30 C31 H31 119.7 . . ?

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
P1 C1 C2 C3 2.48(16) . . . . ?
P1 C1 C2 C6 -176.17(8) . . . . ?
P2 C1 C2 C3 178.05(8) . . . . ?
P2 C1 C2 C6 -0.60(14) . . . . ?
P2 C8 C9 C10 -177.45(9) . . . . ?
P2 C8 C13 C12 178.03(10) . . . . ?
P2 C14 C15 C16 177.67(9) . . . . ?
P2 C14 C19 C18 -177.86(9) . . . . ?
P3 C20 C21 C22 177.43(9) . . . . ?
P3 C20 C25 C24 -175.47(10) . . . . ?
P3 C26 C27 C28 -178.86(9) . . . . ?
P3 C26 C31 C30 -179.97(10) . . . . ?
C1 P1 C5 P3 -173.94(6) . . . . ?
C1 P1 C5 C4 1.85(11) . . . . ?
C1 P2 C8 C9 -68.31(11) . . . . ?
C1 P2 C8 C13 113.83(9) . . . . ?
C1 P2 C14 C15 22.87(11) . . . . ?
C1 P2 C14 C19 -158.94(9) . . . . ?
C1 C2 C3 C4 -0.64(18) . . . . ?
C2 C3 C4 C5 -0.35(18) . . . . ?
C2 C3 C4 C7 -179.72(11) . . . . ?
C3 C4 C5 P1 -0.56(16) . . . . ?
C3 C4 C5 P3 175.25(9) . . . . ?
C5 P1 C1 P2 -178.31(6) . . . . ?
C5 P1 C1 C2 -2.80(11) . . . . ?
C5 P3 C20 C21 -101.93(11) . . . . ?
C5 P3 C20 C25 77.66(10) . . . . ?
C5 P3 C26 C27 -147.86(9) . . . . ?
C5 P3 C26 C31 31.67(11) . . . . ?
C6 C2 C3 C4 178.04(11) . . . . ?
C7 C4 C5 P1 178.78(9) . . . . ?
C7 C4 C5 P3 -5.41(14) . . . . ?
C8 P2 C1 P1 -1.35(8) . . . . ?
C8 P2 C1 C2 -177.17(8) . . . . ?
C8 P2 C14 C15 -83.72(11) . . . . ?
C8 P2 C14 C19 94.47(9) . . . . ?
C8 C9 C10 C11 -0.33(19) . . . . ?
C9 C8 C13 C12 0.05(18) . . . . ?
C9 C10 C11 C12 -0.1(2) . . . . ?
C10 C11 C12 C13 0.5(2) . . . . ?
C11 C12 C13 C8 -0.5(2) . . . . ?
C13 C8 C9 C10 0.36(18) . . . . ?
C14 P2 C1 P1 -105.90(7) . . . . ?
C14 P2 C1 C2 78.29(9) . . . . ?
C14 P2 C8 C9 37.17(11) . . . . ?
C14 P2 C8 C13 -140.69(9) . . . . ?
C14 C15 C16 C17 0.25(19) . . . . ?
C15 C14 C19 C18 0.45(17) . . . . ?
C15 C16 C17 C18 0.04(19) . . . . ?
C16 C17 C18 C19 -0.08(19) . . . . ?
C17 C18 C19 C14 -0.18(18) . . . . ?
C19 C14 C15 C16 -0.49(17) . . . . ?
C20 P3 C5 P1 -2.03(8) . . . . ?
C20 P3 C5 C4 -178.06(9) . . . . ?
C20 P3 C26 C27 106.72(9) . . . . ?
C20 P3 C26 C31 -73.74(11) . . . . ?
C20 C21 C22 C23 -1.39(19) . . . . ?
C21 C20 C25 C24 4.15(18) . . . . ?
C21 C22 C23 C24 2.98(19) . . . . ?
C22 C23 C24 C25 -1.0(2) . . . . ?
C23 C24 C25 C20 -2.6(2) . . . . ?
C25 C20 C21 C22 -2.15(18) . . . . ?
C26 P3 C5 P1 -108.65(7) . . . . ?
C26 P3 C5 C4 75.31(9) . . . . ?
C26 P3 C20 C21 4.24(12) . . . . ?
C26 P3 C20 C25 -176.17(9) . . . . ?
C26 C27 C28 C29 -1.23(18) . . . . ?
C27 C26 C31 C30 -0.44(18) . . . . ?
C27 C28 C29 C30 -0.29(18) . . . . ?
C28 C29 C30 C31 1.42(19) . . . . ?
C29 C30 C31 C26 -1.05(19) . . . . ?
C31 C26 C27 C28 1.58(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_11
_database_code_depnum_ccdc_archive 'CCDC 1838431'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2017-06-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H41 Cl O P2 Ru Si'
_chemical_formula_sum            'C31 H41 Cl O P2 Ru Si'
_chemical_formula_weight         656.19
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H39 Cl P2 Ru Si'
_chemical_oxdiff_usercomment     '@ 120 K RJN331'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.6758(5)
_cell_length_b                   14.7658(4)
_cell_length_c                   15.2176(3)
_cell_angle_alpha                92.281(2)
_cell_angle_beta                 105.461(2)
_cell_angle_gamma                101.298(2)
_cell_volume                     3101.93(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16772
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      75.6620
_cell_measurement_theta_min      3.8980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.394
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'pale orange'
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1360
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 -7 2 0.0986
3 -3 8 0.0265
4 7 -3 0.0948
-3 3 -8 0.0250
7 -7 -5 0.0100
-7 7 5 0.0100

_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.02
loop_
_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
-4.6856 -7.2599 2.1181 -0.0845 -0.3470 0.9341
3.4433 -2.6481 7.8511 0.2162 0.9064 0.3629
4.4762 7.3987 -2.5692 0.0718 0.2937 -0.9532
-3.3275 2.8240 -7.8992 -0.2141 -0.8975 -0.3855
6.9874 -6.9994 -4.9978 0.9753 -0.2512 0.1656
-6.9874 6.9994 4.9978 -0.9753 0.2512 -0.1656

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0820
_diffrn_reflns_av_unetI/netI     0.0664
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49418
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.143
_diffrn_reflns_theta_min         3.739
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  28.00   1.00    3.00    --  -41.67  57.00  60.00   96
  2  ω    -64.00  31.00   1.00    3.00    --  -41.67  38.00-150.00   95
  3  ω   -116.00 -10.00   1.00    3.00    --  -41.67 -77.00  60.00  106
  4  ω   -112.00 -15.00   1.00    3.00    --  -41.67 -57.00 -90.00   97
  5  ω      1.00  82.00   1.00    3.00    --   41.67 -99.00-180.00   81
  6  ω     41.00 139.00   1.00   10.00    --  111.00 -61.00-120.00   98
  7  ω     32.00 111.00   1.00   10.00    --  111.00 -99.00-130.00   79
  8  ω     40.00 135.00   1.00   10.00    --  111.00 -45.00  60.00   95
  9  ω     36.00 135.00   1.00   10.00    --  111.00 -30.00   0.00   99
 10  ω     39.00 121.00   1.00   10.00    --  111.00-125.00 120.00   82
 11  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00 -30.00   79
 12  ω     39.00 121.00   1.00   10.00    --  111.00-125.00  60.00   82
 13  ω     36.00 135.00   1.00   10.00    --  111.00 -30.00 150.00   99
 14  ω     39.00 121.00   1.00   10.00    --  111.00-125.00 -30.00   82
 15  ω     87.00 178.00   1.00   10.00    --  111.00  45.00  30.00   91
 16  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00   0.00   79
 17  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00-180.00   79
 18  ω     88.00 155.00   1.00   10.00    --  111.00 -15.00 120.00   67
 19  ω     89.00 178.00   1.00   10.00    --  111.00  36.00   2.29   89
 20  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00-120.00   79
 21  ω     39.00 121.00   1.00   10.00    --  111.00-125.00-120.00   82
 22  ω     30.00 109.00   1.00   10.00    --  111.00 -94.00 150.00   79
 23  ω     39.00 121.00   1.00   10.00    --  111.00-125.00 150.00   82
 24  ω     37.00 142.00   1.00   10.00    --  111.00 -77.00  30.00  105
 25  ω     24.00 178.00   1.00   10.00    --  111.00   0.00-180.00  154
 26  ω     88.00 155.00   1.00   10.00    --  111.00 -15.00 120.00   67
 27  ω    140.00 165.00   1.00   10.00    --  111.00  56.00  80.61   25
 28  ω    124.00 160.00   1.00   10.00    --  111.00 125.00 -90.00   36
 29  ω     92.00 121.00   1.00   10.00    --  111.00-125.00-180.00   29
 30  ω     81.00 109.00   1.00   10.00    --  111.00 -94.00  30.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0783294000
_diffrn_orient_matrix_UB_12      -0.0453638000
_diffrn_orient_matrix_UB_13      -0.0221109000
_diffrn_orient_matrix_UB_21      0.0667883000
_diffrn_orient_matrix_UB_22      0.0330823000
_diffrn_orient_matrix_UB_23      0.0973144000
_diffrn_orient_matrix_UB_31      -0.0428707000
_diffrn_orient_matrix_UB_32      -0.0909716000
_diffrn_orient_matrix_UB_33      0.0343404000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10562
_reflns_number_total             12852
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.036
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         12852
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.045
_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)+(0.0787P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1277
_refine_ls_wR_factor_ref         0.1358
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2-H2
 0.9 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C34(H34), C35(H35), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49)
3.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C37(H37A,H37B,H37C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ru1 Ru 0.84184(2) 0.13209(2) 0.22477(2) 0.01843(9) Uani 1 1 d . . . . .
Cl1 Cl 0.96239(7) 0.24863(6) 0.33782(6) 0.02775(19) Uani 1 1 d . . . . .
P1 P 0.79354(7) 0.08201(6) 0.34829(6) 0.01884(18) Uani 1 1 d . . . . .
P2 P 0.91475(6) 0.01357(6) 0.27409(6) 0.01835(18) Uani 1 1 d . . . . .
Si1 Si 0.58936(8) 0.10525(8) 0.37218(7) 0.0254(2) Uani 1 1 d . . . . .
O1 O 0.8291(2) 0.15563(19) 0.43946(19) 0.0249(6) Uani 1 1 d . . . . .
H1 H 0.881(4) 0.197(4) 0.425(4) 0.030 Uiso 1 1 d R . . . .
C1 C 0.8652(3) -0.0093(3) 0.3751(2) 0.0202(7) Uani 1 1 d . . . . .
C2 C 0.8136(3) -0.1051(3) 0.3858(3) 0.0228(7) Uani 1 1 d . . . . .
C3 C 0.7173(3) -0.1269(3) 0.3731(3) 0.0270(8) Uani 1 1 d . . . . .
H3 H 0.6894 -0.1892 0.3729 0.032 Uiso 1 1 calc R . . . .
C4 C 0.6522(3) -0.0621(3) 0.3596(3) 0.0247(8) Uani 1 1 d . . . . .
H4 H 0.5875 -0.0875 0.3540 0.030 Uiso 1 1 calc R . . . .
C5 C 0.6750(3) 0.0309(3) 0.3542(3) 0.0231(7) Uani 1 1 d . . . . .
C6 C 0.8744(3) -0.1754(3) 0.4150(3) 0.0292(8) Uani 1 1 d . . . . .
H6A H 0.9085 -0.1841 0.3706 0.044 Uiso 1 1 calc GR . . . .
H6B H 0.8334 -0.2333 0.4194 0.044 Uiso 1 1 calc GR . . . .
H6C H 0.9201 -0.1537 0.4736 0.044 Uiso 1 1 calc GR . . . .
C7 C 0.8879(3) -0.0969(3) 0.2046(2) 0.0214(7) Uani 1 1 d . . . . .
C8 C 0.7933(3) -0.1518(3) 0.1801(3) 0.0259(8) Uani 1 1 d . . . . .
H8 H 0.7448 -0.1309 0.1984 0.031 Uiso 1 1 calc R . . . .
C9 C 0.7720(3) -0.2373(3) 0.1286(3) 0.0302(9) Uani 1 1 d . . . . .
H9 H 0.7097 -0.2738 0.1135 0.036 Uiso 1 1 calc R . . . .
C10 C 0.8437(4) -0.2679(3) 0.1000(3) 0.0337(9) Uani 1 1 d . . . . .
H10 H 0.8298 -0.3257 0.0671 0.040 Uiso 1 1 calc R . . . .
C11 C 0.9366(3) -0.2125(3) 0.1203(3) 0.0342(9) Uani 1 1 d . . . . .
H11 H 0.9838 -0.2320 0.0987 0.041 Uiso 1 1 calc R . . . .
C12 C 0.9584(3) -0.1280(3) 0.1732(3) 0.0277(8) Uani 1 1 d . . . . .
H12 H 1.0208 -0.0917 0.1878 0.033 Uiso 1 1 calc R . . . .
C13 C 1.0461(3) 0.0347(3) 0.3183(2) 0.0204(7) Uani 1 1 d . . . . .
C14 C 1.0922(3) -0.0218(3) 0.3784(3) 0.0225(7) Uani 1 1 d . . . . .
H14 H 1.0553 -0.0714 0.3979 0.027 Uiso 1 1 calc R . . . .
C15 C 1.1925(3) -0.0052(3) 0.4095(3) 0.0262(8) Uani 1 1 d . . . . .
H15 H 1.2225 -0.0433 0.4496 0.031 Uiso 1 1 calc R . . . .
C16 C 1.2477(3) 0.0688(3) 0.3805(3) 0.0288(8) Uani 1 1 d . . . . .
H16 H 1.3149 0.0807 0.4017 0.035 Uiso 1 1 calc R . . . .
C17 C 1.2028(3) 0.1255(3) 0.3196(3) 0.0306(9) Uani 1 1 d . . . . .
H17 H 1.2399 0.1744 0.2995 0.037 Uiso 1 1 calc R . . . .
C18 C 1.1020(3) 0.1085(3) 0.2889(3) 0.0266(8) Uani 1 1 d . . . . .
H18 H 1.0719 0.1465 0.2487 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4658(3) 0.0535(3) 0.2956(3) 0.0346(9) Uani 1 1 d . . . . .
H19A H 0.4686 0.0469 0.2334 0.052 Uiso 1 1 calc GR . . . .
H19B H 0.4226 0.0934 0.3003 0.052 Uiso 1 1 calc GR . . . .
H19C H 0.4428 -0.0063 0.3137 0.052 Uiso 1 1 calc GR . . . .
C20 C 0.5879(3) 0.1060(3) 0.4947(3) 0.0334(9) Uani 1 1 d . . . . .
H20A H 0.5791 0.0435 0.5114 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.5358 0.1328 0.5025 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.6482 0.1420 0.5330 0.050 Uiso 1 1 calc GR . . . .
C21 C 0.6306(4) 0.2281(3) 0.3524(3) 0.0345(9) Uani 1 1 d . . . . .
H21A H 0.6651 0.2636 0.4100 0.052 Uiso 1 1 calc GR . . . .
H21B H 0.5755 0.2530 0.3238 0.052 Uiso 1 1 calc GR . . . .
H21C H 0.6725 0.2310 0.3133 0.052 Uiso 1 1 calc GR . . . .
C22 C 0.8448(3) 0.1278(3) 0.0775(3) 0.0288(8) Uani 1 1 d . . . . .
C23 C 0.8634(3) 0.2215(3) 0.1130(3) 0.0311(9) Uani 1 1 d . . . . .
C24 C 0.7796(3) 0.2382(3) 0.1395(3) 0.0274(8) Uani 1 1 d . . . . .
C25 C 0.7105(3) 0.1530(3) 0.1207(3) 0.0255(8) Uani 1 1 d . . . . .
C26 C 0.7499(3) 0.0834(3) 0.0847(3) 0.0275(8) Uani 1 1 d . . . . .
C27 C 0.9063(4) 0.0810(4) 0.0352(3) 0.0404(11) Uani 1 1 d . . . . .
H27A H 0.9723 0.1148 0.0563 0.061 Uiso 1 1 calc GR . . . .
H27B H 0.8840 0.0795 -0.0303 0.061 Uiso 1 1 calc GR . . . .
H27C H 0.9022 0.0188 0.0523 0.061 Uiso 1 1 calc GR . . . .
C28 C 0.9522(4) 0.2957(4) 0.1207(4) 0.0425(11) Uani 1 1 d . . . . .
H28A H 0.9822 0.3183 0.1839 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.9341 0.3459 0.0867 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.9969 0.2704 0.0964 0.064 Uiso 1 1 calc GR . . . .
C29 C 0.7690(4) 0.3310(3) 0.1726(3) 0.0375(10) Uani 1 1 d . . . . .
H29A H 0.7090 0.3246 0.1882 0.056 Uiso 1 1 calc GR . . . .
H29B H 0.7694 0.3719 0.1251 0.056 Uiso 1 1 calc GR . . . .
H29C H 0.8219 0.3562 0.2257 0.056 Uiso 1 1 calc GR . . . .
C30 C 0.6076(3) 0.1371(4) 0.1247(3) 0.0357(10) Uani 1 1 d . . . . .
H30A H 0.5934 0.0826 0.1551 0.054 Uiso 1 1 calc GR . . . .
H30B H 0.5650 0.1289 0.0636 0.054 Uiso 1 1 calc GR . . . .
H30C H 0.5987 0.1897 0.1580 0.054 Uiso 1 1 calc GR . . . .
C31 C 0.6935(4) -0.0111(3) 0.0417(3) 0.0375(10) Uani 1 1 d . . . . .
H31A H 0.7366 -0.0530 0.0462 0.056 Uiso 1 1 calc GR . . . .
H31B H 0.6618 -0.0076 -0.0216 0.056 Uiso 1 1 calc GR . . . .
H31C H 0.6459 -0.0331 0.0730 0.056 Uiso 1 1 calc GR . . . .
Ru2 Ru 0.64271(2) 0.38323(2) 0.79226(2) 0.01908(9) Uani 1 1 d . . . . .
Cl2 Cl 0.51029(7) 0.27765(7) 0.68084(7) 0.0307(2) Uani 1 1 d . . . . .
P3 P 0.69758(7) 0.41664(6) 0.66691(6) 0.01918(18) Uani 1 1 d . . . . .
P4 P 0.58466(7) 0.50631(6) 0.73357(6) 0.02008(18) Uani 1 1 d . . . . .
Si2 Si 0.90877(8) 0.38611(8) 0.66258(8) 0.0275(2) Uani 1 1 d . . . . .
O2 O 0.6616(2) 0.33657(19) 0.58099(18) 0.0254(6) Uani 1 1 d D . . . .
H2 H 0.613(3) 0.299(3) 0.595(4) 0.031 Uiso 1 1 d DR . . . .
C32 C 0.6299(3) 0.5088(3) 0.6289(3) 0.0215(7) Uani 1 1 d . . . . .
C33 C 0.6822(3) 0.5983(3) 0.6049(3) 0.0236(7) Uani 1 1 d . . . . .
C34 C 0.7787(3) 0.6163(3) 0.6167(3) 0.0259(8) Uani 1 1 d . . . . .
H34 H 0.8075 0.6758 0.6075 0.031 Uiso 1 1 calc R . . . .
C35 C 0.8422(3) 0.5510(3) 0.6427(3) 0.0256(8) Uani 1 1 d . . . . .
H35 H 0.9072 0.5735 0.6471 0.031 Uiso 1 1 calc R . . . .
C36 C 0.8183(3) 0.4617(3) 0.6610(3) 0.0238(7) Uani 1 1 d . . . . .
C37 C 0.6223(3) 0.6660(3) 0.5643(3) 0.0299(9) Uani 1 1 d . . . . .
H37A H 0.6636 0.7199 0.5518 0.045 Uiso 1 1 calc GR . . . .
H37B H 0.5896 0.6839 0.6068 0.045 Uiso 1 1 calc GR . . . .
H37C H 0.5755 0.6374 0.5084 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.4544(3) 0.4983(3) 0.6964(3) 0.0259(8) Uani 1 1 d . . . . .
C39 C 0.3985(3) 0.4444(4) 0.7444(4) 0.0428(12) Uani 1 1 d . . . . .
H39 H 0.4287 0.4146 0.7930 0.051 Uiso 1 1 calc R . . . .
C40 C 0.2989(4) 0.4347(4) 0.7209(4) 0.0475(14) Uani 1 1 d . . . . .
H40 H 0.2632 0.4002 0.7550 0.057 Uiso 1 1 calc R . . . .
C41 C 0.2523(3) 0.4762(3) 0.6466(4) 0.0380(10) Uani 1 1 d . . . . .
H41 H 0.1853 0.4686 0.6299 0.046 Uiso 1 1 calc R . . . .
C42 C 0.3067(3) 0.5291(3) 0.5977(3) 0.0298(8) Uani 1 1 d . . . . .
H42 H 0.2762 0.5574 0.5480 0.036 Uiso 1 1 calc R . . . .
C43 C 0.4071(3) 0.5399(3) 0.6227(3) 0.0251(7) Uani 1 1 d . . . . .
H43 H 0.4429 0.5757 0.5895 0.030 Uiso 1 1 calc R . . . .
C44 C 0.6335(3) 0.6220(3) 0.7940(2) 0.0218(7) Uani 1 1 d . . . . .
C45 C 0.5767(3) 0.6780(3) 0.8176(3) 0.0293(8) Uani 1 1 d . . . . .
H45 H 0.5099 0.6569 0.8025 0.035 Uiso 1 1 calc R . . . .
C46 C 0.6193(4) 0.7663(3) 0.8642(3) 0.0347(9) Uani 1 1 d . . . . .
H46 H 0.5808 0.8038 0.8797 0.042 Uiso 1 1 calc R . . . .
C47 C 0.7192(4) 0.7977(3) 0.8871(3) 0.0340(9) Uani 1 1 d . . . . .
H47 H 0.7474 0.8565 0.9177 0.041 Uiso 1 1 calc R . . . .
C48 C 0.7769(3) 0.7423(3) 0.8645(3) 0.0299(8) Uani 1 1 d . . . . .
H48 H 0.8437 0.7634 0.8805 0.036 Uiso 1 1 calc R . . . .
C49 C 0.7348(3) 0.6546(3) 0.8179(3) 0.0243(7) Uani 1 1 d . . . . .
H49 H 0.7736 0.6174 0.8025 0.029 Uiso 1 1 calc R . . . .
C50 C 1.0173(4) 0.4295(4) 0.7632(4) 0.0447(12) Uani 1 1 d . . . . .
H50A H 1.0438 0.4935 0.7592 0.067 Uiso 1 1 calc GR . . . .
H50B H 1.0651 0.3936 0.7631 0.067 Uiso 1 1 calc GR . . . .
H50C H 0.9984 0.4237 0.8188 0.067 Uiso 1 1 calc GR . . . .
C51 C 0.8557(3) 0.2603(3) 0.6613(3) 0.0301(8) Uani 1 1 d . . . . .
H51A H 0.8053 0.2533 0.6914 0.045 Uiso 1 1 calc GR . . . .
H51B H 0.9052 0.2297 0.6927 0.045 Uiso 1 1 calc GR . . . .
H51C H 0.8292 0.2330 0.5991 0.045 Uiso 1 1 calc GR . . . .
C52 C 0.9495(5) 0.4012(5) 0.5579(4) 0.0521(14) Uani 1 1 d . . . . .
H52A H 0.8944 0.3864 0.5049 0.078 Uiso 1 1 calc GR . . . .
H52B H 0.9927 0.3608 0.5552 0.078 Uiso 1 1 calc GR . . . .
H52C H 0.9825 0.4645 0.5594 0.078 Uiso 1 1 calc GR . . . .
C53 C 0.6694(3) 0.4237(3) 0.9406(3) 0.0296(8) Uani 1 1 d . . . . .
C54 C 0.7583(3) 0.4164(3) 0.9215(3) 0.0278(8) Uani 1 1 d . . . . .
C55 C 0.7512(3) 0.3208(3) 0.8917(3) 0.0284(8) Uani 1 1 d . . . . .
C56 C 0.6580(3) 0.2713(3) 0.8884(3) 0.0302(9) Uani 1 1 d . . . . .
C57 C 0.6061(3) 0.3351(3) 0.9186(3) 0.0302(9) Uani 1 1 d . . . . .
C58 C 0.6495(4) 0.5075(3) 0.9844(3) 0.0364(10) Uani 1 1 d . . . . .
H58A H 0.6858 0.5625 0.9681 0.055 Uiso 1 1 calc GR . . . .
H58B H 0.6683 0.5066 1.0497 0.055 Uiso 1 1 calc GR . . . .
H58C H 0.5816 0.5070 0.9634 0.055 Uiso 1 1 calc GR . . . .
C59 C 0.8499(3) 0.4900(4) 0.9464(3) 0.0374(10) Uani 1 1 d . . . . .
H59A H 0.8864 0.4828 0.9037 0.056 Uiso 1 1 calc GR . . . .
H59B H 0.8877 0.4842 1.0071 0.056 Uiso 1 1 calc GR . . . .
H59C H 0.8342 0.5502 0.9441 0.056 Uiso 1 1 calc GR . . . .
C60 C 0.8311(4) 0.2782(4) 0.8779(3) 0.0403(11) Uani 1 1 d . . . . .
H60A H 0.8045 0.2237 0.8353 0.060 Uiso 1 1 calc GR . . . .
H60B H 0.8666 0.2615 0.9354 0.060 Uiso 1 1 calc GR . . . .
H60C H 0.8738 0.3220 0.8543 0.060 Uiso 1 1 calc GR . . . .
C61 C 0.6175(4) 0.1695(3) 0.8627(4) 0.0425(11) Uani 1 1 d . . . . .
H61A H 0.5507 0.1598 0.8282 0.064 Uiso 1 1 calc GR . . . .
H61B H 0.6225 0.1380 0.9172 0.064 Uiso 1 1 calc GR . . . .
H61C H 0.6532 0.1454 0.8263 0.064 Uiso 1 1 calc GR . . . .
C62 C 0.5078(4) 0.3070(4) 0.9327(4) 0.0443(12) Uani 1 1 d . . . . .
H62A H 0.4816 0.3611 0.9378 0.067 Uiso 1 1 calc GR . . . .
H62B H 0.5126 0.2766 0.9879 0.067 Uiso 1 1 calc GR . . . .
H62C H 0.4659 0.2652 0.8816 0.067 Uiso 1 1 calc GR . . . .
H32 H 0.573(5) 0.479(5) 0.575(5) 0.053 Uiso 1 1 d R . . . .
H1A H 0.920(5) 0.009(5) 0.429(5) 0.053 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4495(9) . ?
Ru1 P1 2.2799(9) . ?
Ru1 P2 2.2762(9) . ?
Ru1 C22 2.251(4) . ?
Ru1 C23 2.245(4) . ?
Ru1 C24 2.250(4) . ?
Ru1 C25 2.227(4) . ?
Ru1 C26 2.201(4) . ?
P1 P2 2.6729(13) . ?
P1 O1 1.628(3) . ?
P1 C1 1.860(4) . ?
P1 C5 1.783(4) . ?
P2 C1 1.884(4) . ?
P2 C7 1.824(4) . ?
P2 C13 1.823(4) . ?
Si1 C5 1.887(4) . ?
Si1 C19 1.868(5) . ?
Si1 C20 1.869(5) . ?
Si1 C21 1.859(4) . ?
O1 H1 0.97(6) . ?
C1 C2 1.504(5) . ?
C1 H1A 0.97(7) . ?
C2 C3 1.346(6) . ?
C2 C6 1.503(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.463(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.358(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.407(6) . ?
C7 C12 1.393(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.394(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(7) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(6) . ?
C13 C18 1.394(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.388(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.394(6) . ?
C17 H17 0.9300 . ?
C17 C18 1.395(6) . ?
C18 H18 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.412(6) . ?
C22 C26 1.452(6) . ?
C22 C27 1.492(6) . ?
C23 C24 1.454(6) . ?
C23 C28 1.503(6) . ?
C24 C25 1.419(6) . ?
C24 C29 1.491(6) . ?
C25 C26 1.431(6) . ?
C25 C30 1.500(6) . ?
C26 C31 1.499(6) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
Ru2 Cl2 2.4347(10) . ?
Ru2 P3 2.2954(9) . ?
Ru2 P4 2.2708(10) . ?
Ru2 C53 2.222(4) . ?
Ru2 C54 2.192(4) . ?
Ru2 C55 2.253(4) . ?
Ru2 C56 2.255(4) . ?
Ru2 C57 2.236(4) . ?
P3 P4 2.6792(14) . ?
P3 O2 1.628(3) . ?
P3 C32 1.860(4) . ?
P3 C36 1.793(4) . ?
P4 C32 1.881(4) . ?
P4 C38 1.822(4) . ?
P4 C44 1.823(4) . ?
Si2 C36 1.891(4) . ?
Si2 C50 1.874(5) . ?
Si2 C51 1.866(4) . ?
Si2 C52 1.852(5) . ?
O2 H2 0.89(2) . ?
C32 C33 1.504(5) . ?
C32 H32 1.01(7) . ?
C33 C34 1.348(6) . ?
C33 C37 1.502(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.464(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.357(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.396(6) . ?
C38 C43 1.386(6) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(7) . ?
C40 H40 0.9300 . ?
C40 C41 1.390(7) . ?
C41 H41 0.9300 . ?
C41 C42 1.386(7) . ?
C42 H42 0.9300 . ?
C42 C43 1.394(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.383(6) . ?
C44 C49 1.411(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.401(6) . ?
C46 H46 0.9300 . ?
C46 C47 1.392(7) . ?
C47 H47 0.9300 . ?
C47 C48 1.382(7) . ?
C48 H48 0.9300 . ?
C48 C49 1.392(6) . ?
C49 H49 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.434(6) . ?
C53 C57 1.418(7) . ?
C53 C58 1.496(6) . ?
C54 C55 1.441(6) . ?
C54 C59 1.502(6) . ?
C55 C56 1.405(6) . ?
C55 C60 1.492(6) . ?
C56 C57 1.453(7) . ?
C56 C61 1.499(6) . ?
C57 C62 1.497(6) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 84.21(3) . . ?
P2 Ru1 Cl1 93.68(3) . . ?
P2 Ru1 P1 71.84(3) . . ?
C22 Ru1 Cl1 119.15(12) . . ?
C22 Ru1 P1 156.42(12) . . ?
C22 Ru1 P2 101.48(12) . . ?
C23 Ru1 Cl1 89.75(12) . . ?
C23 Ru1 P1 159.65(13) . . ?
C23 Ru1 P2 128.08(13) . . ?
C23 Ru1 C22 36.60(17) . . ?
C23 Ru1 C24 37.73(16) . . ?
C24 Ru1 Cl1 93.89(11) . . ?
C24 Ru1 P1 123.19(12) . . ?
C24 Ru1 P2 163.82(11) . . ?
C24 Ru1 C22 62.36(15) . . ?
C25 Ru1 Cl1 127.78(11) . . ?
C25 Ru1 P1 106.92(11) . . ?
C25 Ru1 P2 138.51(11) . . ?
C25 Ru1 C22 62.57(15) . . ?
C25 Ru1 C23 62.19(16) . . ?
C25 Ru1 C24 36.94(16) . . ?
C26 Ru1 Cl1 152.16(11) . . ?
C26 Ru1 P1 120.55(11) . . ?
C26 Ru1 P2 105.57(11) . . ?
C26 Ru1 C22 38.03(16) . . ?
C26 Ru1 C23 62.58(16) . . ?
C26 Ru1 C24 62.78(15) . . ?
C26 Ru1 C25 37.70(16) . . ?
Ru1 P1 P2 54.02(3) . . ?
O1 P1 Ru1 115.89(10) . . ?
O1 P1 P2 123.61(12) . . ?
O1 P1 C1 105.82(16) . . ?
O1 P1 C5 99.66(17) . . ?
C1 P1 Ru1 98.78(12) . . ?
C1 P1 P2 44.79(12) . . ?
C5 P1 Ru1 128.87(13) . . ?
C5 P1 P2 130.75(14) . . ?
C5 P1 C1 105.71(18) . . ?
Ru1 P2 P1 54.14(3) . . ?
C1 P2 Ru1 98.22(12) . . ?
C1 P2 P1 44.10(12) . . ?
C7 P2 Ru1 122.03(12) . . ?
C7 P2 P1 126.50(13) . . ?
C7 P2 C1 107.01(17) . . ?
C13 P2 Ru1 120.05(13) . . ?
C13 P2 P1 126.96(13) . . ?
C13 P2 C1 106.41(17) . . ?
C13 P2 C7 101.63(18) . . ?
C19 Si1 C5 108.6(2) . . ?
C19 Si1 C20 109.9(2) . . ?
C20 Si1 C5 108.18(19) . . ?
C21 Si1 C5 112.0(2) . . ?
C21 Si1 C19 111.6(2) . . ?
C21 Si1 C20 106.5(2) . . ?
P1 O1 H1 99(3) . . ?
P1 C1 P2 91.11(16) . . ?
P1 C1 H1A 113(4) . . ?
P2 C1 H1A 106(4) . . ?
C2 C1 P1 118.5(3) . . ?
C2 C1 P2 121.0(3) . . ?
C2 C1 H1A 107(4) . . ?
C3 C2 C1 121.9(4) . . ?
C3 C2 C6 120.7(3) . . ?
C6 C2 C1 117.4(3) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.2(4) . . ?
C4 C3 H3 116.9 . . ?
C3 C4 H4 116.1 . . ?
C5 C4 C3 127.8(4) . . ?
C5 C4 H4 116.1 . . ?
P1 C5 Si1 121.0(2) . . ?
C4 C5 P1 118.6(3) . . ?
C4 C5 Si1 119.6(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 119.6(3) . . ?
C12 C7 P2 121.6(3) . . ?
C12 C7 C8 118.8(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.3(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.8(4) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 P2 122.2(3) . . ?
C14 C13 C18 119.2(4) . . ?
C18 C13 P2 118.6(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.3(4) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 120.1 . . ?
C16 C17 C18 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C13 C18 C17 120.2(4) . . ?
C13 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ru1 71.5(2) . . ?
C23 C22 C26 107.5(4) . . ?
C23 C22 C27 127.9(4) . . ?
C26 C22 Ru1 69.1(2) . . ?
C26 C22 C27 124.5(4) . . ?
C27 C22 Ru1 127.1(3) . . ?
C22 C23 Ru1 71.9(2) . . ?
C22 C23 C24 108.8(4) . . ?
C22 C23 C28 127.8(5) . . ?
C24 C23 Ru1 71.3(2) . . ?
C24 C23 C28 123.4(4) . . ?
C28 C23 Ru1 124.3(3) . . ?
C23 C24 Ru1 70.9(2) . . ?
C23 C24 C29 124.4(4) . . ?
C25 C24 Ru1 70.7(2) . . ?
C25 C24 C23 107.1(4) . . ?
C25 C24 C29 128.3(4) . . ?
C29 C24 Ru1 127.4(3) . . ?
C24 C25 Ru1 72.4(2) . . ?
C24 C25 C26 108.9(4) . . ?
C24 C25 C30 127.4(4) . . ?
C26 C25 Ru1 70.2(2) . . ?
C26 C25 C30 123.2(4) . . ?
C30 C25 Ru1 129.4(3) . . ?
C22 C26 Ru1 72.9(2) . . ?
C22 C26 C31 126.0(4) . . ?
C25 C26 Ru1 72.1(2) . . ?
C25 C26 C22 107.6(4) . . ?
C25 C26 C31 124.9(4) . . ?
C31 C26 Ru1 131.5(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P3 Ru2 Cl2 83.58(3) . . ?
P4 Ru2 Cl2 90.13(3) . . ?
P4 Ru2 P3 71.85(3) . . ?
C53 Ru2 Cl2 132.38(12) . . ?
C53 Ru2 P3 143.75(12) . . ?
C53 Ru2 P4 99.55(12) . . ?
C53 Ru2 C55 62.61(16) . . ?
C53 Ru2 C56 62.30(16) . . ?
C53 Ru2 C57 37.08(17) . . ?
C54 Ru2 Cl2 152.89(11) . . ?
C54 Ru2 P3 112.74(12) . . ?
C54 Ru2 P4 115.05(11) . . ?
C54 Ru2 C53 37.91(16) . . ?
C54 Ru2 C55 37.80(16) . . ?
C54 Ru2 C56 62.30(16) . . ?
C54 Ru2 C57 62.82(16) . . ?
C55 Ru2 Cl2 117.72(12) . . ?
C55 Ru2 P3 109.02(11) . . ?
C55 Ru2 P4 152.16(12) . . ?
C55 Ru2 C56 36.30(17) . . ?
C56 Ru2 Cl2 90.66(12) . . ?
C56 Ru2 P3 133.17(12) . . ?
C56 Ru2 P4 154.86(12) . . ?
C57 Ru2 Cl2 97.58(12) . . ?
C57 Ru2 P3 170.64(12) . . ?
C57 Ru2 P4 117.36(12) . . ?
C57 Ru2 C55 62.19(16) . . ?
C57 Ru2 C56 37.75(16) . . ?
Ru2 P3 P4 53.65(3) . . ?
O2 P3 Ru2 116.57(11) . . ?
O2 P3 P4 126.30(12) . . ?
O2 P3 C32 105.34(16) . . ?
O2 P3 C36 99.65(17) . . ?
C32 P3 Ru2 97.94(12) . . ?
C32 P3 P4 44.57(12) . . ?
C36 P3 Ru2 129.57(13) . . ?
C36 P3 P4 127.59(14) . . ?
C36 P3 C32 105.24(18) . . ?
Ru2 P4 P3 54.50(3) . . ?
C32 P4 Ru2 98.16(12) . . ?
C32 P4 P3 43.95(12) . . ?
C38 P4 Ru2 119.46(14) . . ?
C38 P4 P3 130.94(14) . . ?
C38 P4 C32 108.03(18) . . ?
C38 P4 C44 104.22(19) . . ?
C44 P4 Ru2 120.11(12) . . ?
C44 P4 P3 120.40(13) . . ?
C44 P4 C32 105.33(17) . . ?
C50 Si2 C36 108.6(2) . . ?
C51 Si2 C36 112.73(19) . . ?
C51 Si2 C50 112.6(2) . . ?
C52 Si2 C36 107.8(2) . . ?
C52 Si2 C50 107.3(3) . . ?
C52 Si2 C51 107.6(3) . . ?
P3 O2 H2 102(4) . . ?
P3 C32 P4 91.48(16) . . ?
P3 C32 H32 106(4) . . ?
P4 C32 H32 108(4) . . ?
C33 C32 P3 119.3(3) . . ?
C33 C32 P4 120.6(3) . . ?
C33 C32 H32 110(4) . . ?
C34 C33 C32 121.6(4) . . ?
C34 C33 C37 121.1(3) . . ?
C37 C33 C32 117.3(4) . . ?
C33 C34 H34 117.0 . . ?
C33 C34 C35 126.1(3) . . ?
C35 C34 H34 117.0 . . ?
C34 C35 H35 115.9 . . ?
C36 C35 C34 128.2(4) . . ?
C36 C35 H35 115.9 . . ?
P3 C36 Si2 122.8(2) . . ?
C35 C36 P3 118.8(3) . . ?
C35 C36 Si2 117.7(3) . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 P4 117.2(3) . . ?
C43 C38 P4 124.6(3) . . ?
C43 C38 C39 118.1(4) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(4) . . ?
C40 C39 H39 119.5 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.2(4) . . ?
C41 C40 H40 119.9 . . ?
C40 C41 H41 120.4 . . ?
C42 C41 C40 119.3(4) . . ?
C42 C41 H41 120.4 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(4) . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 121.1(4) . . ?
C38 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 P4 123.4(3) . . ?
C45 C44 C49 119.2(4) . . ?
C49 C44 P4 117.3(3) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.3(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 119.9(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 119.8 . . ?
C48 C47 C46 120.4(4) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.9(4) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.8 . . ?
C48 C49 C44 120.3(4) . . ?
C48 C49 H49 119.8 . . ?
Si2 C50 H50A 109.5 . . ?
Si2 C50 H50B 109.5 . . ?
Si2 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si2 C51 H51A 109.5 . . ?
Si2 C51 H51B 109.5 . . ?
Si2 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 Ru2 69.9(2) . . ?
C54 C53 C58 126.2(4) . . ?
C57 C53 Ru2 72.0(2) . . ?
C57 C53 C54 108.1(4) . . ?
C57 C53 C58 125.5(4) . . ?
C58 C53 Ru2 128.1(3) . . ?
C53 C54 Ru2 72.2(2) . . ?
C53 C54 C55 107.9(4) . . ?
C53 C54 C59 126.0(4) . . ?
C55 C54 Ru2 73.4(2) . . ?
C55 C54 C59 125.0(4) . . ?
C59 C54 Ru2 129.6(3) . . ?
C54 C55 Ru2 68.8(2) . . ?
C54 C55 C60 126.6(4) . . ?
C56 C55 Ru2 71.9(2) . . ?
C56 C55 C54 107.9(4) . . ?
C56 C55 C60 125.1(4) . . ?
C60 C55 Ru2 130.5(3) . . ?
C55 C56 Ru2 71.8(2) . . ?
C55 C56 C57 108.4(4) . . ?
C55 C56 C61 127.4(5) . . ?
C57 C56 Ru2 70.4(2) . . ?
C57 C56 C61 124.1(4) . . ?
C61 C56 Ru2 125.6(3) . . ?
C53 C57 Ru2 70.9(2) . . ?
C53 C57 C56 107.6(4) . . ?
C53 C57 C62 127.6(4) . . ?
C56 C57 Ru2 71.8(2) . . ?
C56 C57 C62 124.5(4) . . ?
C62 C57 Ru2 127.7(3) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C55 C60 H60A 109.5 . . ?
C55 C60 H60B 109.5 . . ?
C55 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
Ru1 P1 C1 P2 -1.89(13) . . . . ?
Ru1 P1 C1 C2 -128.5(3) . . . . ?
Ru1 P1 C5 Si1 -85.6(2) . . . . ?
Ru1 P1 C5 C4 104.3(3) . . . . ?
Ru1 P2 C1 P1 1.89(13) . . . . ?
Ru1 P2 C1 C2 126.5(3) . . . . ?
Ru1 P2 C7 C8 -62.0(3) . . . . ?
Ru1 P2 C7 C12 116.7(3) . . . . ?
Ru1 P2 C13 C14 156.1(3) . . . . ?
Ru1 P2 C13 C18 -25.7(4) . . . . ?
Ru1 C22 C23 C24 -62.2(3) . . . . ?
Ru1 C22 C23 C28 119.9(5) . . . . ?
Ru1 C22 C26 C25 64.3(3) . . . . ?
Ru1 C22 C26 C31 -129.3(4) . . . . ?
Ru1 C23 C24 C25 -61.8(3) . . . . ?
Ru1 C23 C24 C29 122.8(4) . . . . ?
Ru1 C24 C25 C26 -61.0(3) . . . . ?
Ru1 C24 C25 C30 126.6(4) . . . . ?
Ru1 C25 C26 C22 -64.7(3) . . . . ?
Ru1 C25 C26 C31 128.6(4) . . . . ?
P1 P2 C1 C2 124.7(4) . . . . ?
P1 P2 C7 C8 4.7(4) . . . . ?
P1 P2 C7 C12 -176.6(3) . . . . ?
P1 P2 C13 C14 90.4(3) . . . . ?
P1 P2 C13 C18 -91.4(3) . . . . ?
P1 C1 C2 C3 2.6(5) . . . . ?
P1 C1 C2 C6 -175.2(3) . . . . ?
P2 P1 C1 C2 -126.6(4) . . . . ?
P2 P1 C5 Si1 -158.09(13) . . . . ?
P2 P1 C5 C4 31.9(4) . . . . ?
P2 C1 C2 C3 -108.0(4) . . . . ?
P2 C1 C2 C6 74.2(4) . . . . ?
P2 C7 C8 C9 -178.7(3) . . . . ?
P2 C7 C12 C11 179.9(3) . . . . ?
P2 C13 C14 C15 178.7(3) . . . . ?
P2 C13 C18 C17 -178.5(3) . . . . ?
O1 P1 C1 P2 -122.09(15) . . . . ?
O1 P1 C1 C2 111.3(3) . . . . ?
O1 P1 C5 Si1 49.3(3) . . . . ?
O1 P1 C5 C4 -120.7(3) . . . . ?
C1 P1 C5 Si1 158.9(2) . . . . ?
C1 P1 C5 C4 -11.2(4) . . . . ?
C1 P2 C7 C8 49.6(3) . . . . ?
C1 P2 C7 C12 -131.7(3) . . . . ?
C1 P2 C13 C14 46.0(4) . . . . ?
C1 P2 C13 C18 -135.7(3) . . . . ?
C1 C2 C3 C4 -8.3(7) . . . . ?
C2 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 P1 8.6(6) . . . . ?
C3 C4 C5 Si1 -161.6(3) . . . . ?
C5 P1 C1 P2 132.78(16) . . . . ?
C5 P1 C1 C2 6.2(3) . . . . ?
C6 C2 C3 C4 169.4(4) . . . . ?
C7 P2 C1 P1 -125.31(17) . . . . ?
C7 P2 C1 C2 -0.7(4) . . . . ?
C7 P2 C13 C14 -65.8(3) . . . . ?
C7 P2 C13 C18 112.5(3) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C7 C12 C11 -1.4(6) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C9 C10 C11 C12 2.9(7) . . . . ?
C10 C11 C12 C7 -1.3(7) . . . . ?
C12 C7 C8 C9 2.6(6) . . . . ?
C13 P2 C1 P1 126.64(16) . . . . ?
C13 P2 C1 C2 -108.7(3) . . . . ?
C13 P2 C7 C8 161.0(3) . . . . ?
C13 P2 C7 C12 -20.3(4) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C14 C13 C18 C17 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.7(7) . . . . ?
C15 C16 C17 C18 1.0(7) . . . . ?
C16 C17 C18 C13 -0.5(7) . . . . ?
C18 C13 C14 C15 0.4(6) . . . . ?
C19 Si1 C5 P1 138.4(2) . . . . ?
C19 Si1 C5 C4 -51.7(4) . . . . ?
C20 Si1 C5 P1 -102.4(3) . . . . ?
C20 Si1 C5 C4 67.6(4) . . . . ?
C21 Si1 C5 P1 14.6(3) . . . . ?
C21 Si1 C5 C4 -175.4(3) . . . . ?
C22 C23 C24 Ru1 62.6(3) . . . . ?
C22 C23 C24 C25 0.8(5) . . . . ?
C22 C23 C24 C29 -174.7(4) . . . . ?
C23 C22 C26 Ru1 -61.5(3) . . . . ?
C23 C22 C26 C25 2.8(4) . . . . ?
C23 C22 C26 C31 169.2(4) . . . . ?
C23 C24 C25 Ru1 62.0(3) . . . . ?
C23 C24 C25 C26 1.0(4) . . . . ?
C23 C24 C25 C30 -171.4(4) . . . . ?
C24 C25 C26 Ru1 62.4(3) . . . . ?
C24 C25 C26 C22 -2.3(4) . . . . ?
C24 C25 C26 C31 -169.0(4) . . . . ?
C26 C22 C23 Ru1 60.0(3) . . . . ?
C26 C22 C23 C24 -2.2(5) . . . . ?
C26 C22 C23 C28 179.8(4) . . . . ?
C27 C22 C23 Ru1 -123.1(5) . . . . ?
C27 C22 C23 C24 174.8(4) . . . . ?
C27 C22 C23 C28 -3.2(7) . . . . ?
C27 C22 C26 Ru1 121.4(4) . . . . ?
C27 C22 C26 C25 -174.3(4) . . . . ?
C27 C22 C26 C31 -7.9(7) . . . . ?
C28 C23 C24 Ru1 -119.4(4) . . . . ?
C28 C23 C24 C25 178.9(4) . . . . ?
C28 C23 C24 C29 3.4(7) . . . . ?
C29 C24 C25 Ru1 -122.8(4) . . . . ?
C29 C24 C25 C26 176.2(4) . . . . ?
C29 C24 C25 C30 3.8(7) . . . . ?
C30 C25 C26 Ru1 -124.8(4) . . . . ?
C30 C25 C26 C22 170.4(4) . . . . ?
C30 C25 C26 C31 3.8(6) . . . . ?
Ru2 P3 C32 P4 6.17(14) . . . . ?
Ru2 P3 C32 C33 132.9(3) . . . . ?
Ru2 P3 C36 Si2 82.0(3) . . . . ?
Ru2 P3 C36 C35 -106.9(3) . . . . ?
Ru2 P4 C32 P3 -6.24(14) . . . . ?
Ru2 P4 C32 C33 -132.0(3) . . . . ?
Ru2 P4 C38 C39 32.7(5) . . . . ?
Ru2 P4 C38 C43 -145.6(3) . . . . ?
Ru2 P4 C44 C45 -126.4(3) . . . . ?
Ru2 P4 C44 C49 53.2(3) . . . . ?
Ru2 C53 C54 C55 -65.2(3) . . . . ?
Ru2 C53 C54 C59 126.5(4) . . . . ?
Ru2 C53 C57 C56 62.9(3) . . . . ?
Ru2 C53 C57 C62 -123.4(5) . . . . ?
Ru2 C54 C55 C56 -61.6(3) . . . . ?
Ru2 C54 C55 C60 125.4(4) . . . . ?
Ru2 C55 C56 C57 -61.2(3) . . . . ?
Ru2 C55 C56 C61 121.3(4) . . . . ?
Ru2 C56 C57 C53 -62.3(3) . . . . ?
Ru2 C56 C57 C62 123.8(4) . . . . ?
P3 P4 C32 C33 -125.8(4) . . . . ?
P3 P4 C38 C39 99.5(4) . . . . ?
P3 P4 C38 C43 -78.7(4) . . . . ?
P3 P4 C44 C45 169.6(3) . . . . ?
P3 P4 C44 C49 -10.8(3) . . . . ?
P3 C32 C33 C34 -5.0(5) . . . . ?
P3 C32 C33 C37 173.1(3) . . . . ?
P4 P3 C32 C33 126.7(4) . . . . ?
P4 P3 C36 Si2 152.44(15) . . . . ?
P4 P3 C36 C35 -36.4(4) . . . . ?
P4 C32 C33 C34 106.5(4) . . . . ?
P4 C32 C33 C37 -75.4(4) . . . . ?
P4 C38 C39 C40 179.9(5) . . . . ?
P4 C38 C43 C42 178.8(3) . . . . ?
P4 C44 C45 C46 180.0(3) . . . . ?
P4 C44 C49 C48 -179.7(3) . . . . ?
O2 P3 C32 P4 126.61(15) . . . . ?
O2 P3 C32 C33 -106.7(3) . . . . ?
O2 P3 C36 Si2 -54.8(3) . . . . ?
O2 P3 C36 C35 116.3(3) . . . . ?
C32 P3 C36 Si2 -163.8(2) . . . . ?
C32 P3 C36 C35 7.3(4) . . . . ?
C32 P4 C38 C39 143.5(4) . . . . ?
C32 P4 C38 C43 -34.8(4) . . . . ?
C32 P4 C44 C45 124.4(3) . . . . ?
C32 P4 C44 C49 -56.0(3) . . . . ?
C32 C33 C34 C35 7.6(7) . . . . ?
C33 C34 C35 C36 -1.0(7) . . . . ?
C34 C35 C36 P3 -7.1(6) . . . . ?
C34 C35 C36 Si2 164.5(3) . . . . ?
C36 P3 C32 P4 -128.63(17) . . . . ?
C36 P3 C32 C33 -1.9(3) . . . . ?
C37 C33 C34 C35 -170.5(4) . . . . ?
C38 P4 C32 P3 -130.93(17) . . . . ?
C38 P4 C32 C33 103.3(3) . . . . ?
C38 P4 C44 C45 10.8(4) . . . . ?
C38 P4 C44 C49 -169.6(3) . . . . ?
C38 C39 C40 C41 2.2(10) . . . . ?
C39 C38 C43 C42 0.6(7) . . . . ?
C39 C40 C41 C42 -1.4(10) . . . . ?
C40 C41 C42 C43 0.3(8) . . . . ?
C41 C42 C43 C38 0.1(7) . . . . ?
C43 C38 C39 C40 -1.7(9) . . . . ?
C44 P4 C32 P3 118.14(17) . . . . ?
C44 P4 C32 C33 -7.6(4) . . . . ?
C44 P4 C38 C39 -104.8(4) . . . . ?
C44 P4 C38 C43 76.9(4) . . . . ?
C44 C45 C46 C47 -0.2(7) . . . . ?
C45 C44 C49 C48 -0.1(6) . . . . ?
C45 C46 C47 C48 -0.3(7) . . . . ?
C46 C47 C48 C49 0.6(7) . . . . ?
C47 C48 C49 C44 -0.3(6) . . . . ?
C49 C44 C45 C46 0.4(6) . . . . ?
C50 Si2 C36 P3 -120.9(3) . . . . ?
C50 Si2 C36 C35 67.9(4) . . . . ?
C51 Si2 C36 P3 4.7(3) . . . . ?
C51 Si2 C36 C35 -166.6(3) . . . . ?
C52 Si2 C36 P3 123.2(3) . . . . ?
C52 Si2 C36 C35 -48.0(4) . . . . ?
C53 C54 C55 Ru2 64.4(3) . . . . ?
C53 C54 C55 C56 2.8(4) . . . . ?
C53 C54 C55 C60 -170.2(4) . . . . ?
C54 C53 C57 Ru2 -60.9(3) . . . . ?
C54 C53 C57 C56 2.0(5) . . . . ?
C54 C53 C57 C62 175.6(4) . . . . ?
C54 C55 C56 Ru2 59.6(3) . . . . ?
C54 C55 C56 C57 -1.5(5) . . . . ?
C54 C55 C56 C61 -179.0(4) . . . . ?
C55 C56 C57 Ru2 62.0(3) . . . . ?
C55 C56 C57 C53 -0.3(5) . . . . ?
C55 C56 C57 C62 -174.2(4) . . . . ?
C57 C53 C54 Ru2 62.3(3) . . . . ?
C57 C53 C54 C55 -2.9(4) . . . . ?
C57 C53 C54 C59 -171.3(4) . . . . ?
C58 C53 C54 Ru2 -123.1(4) . . . . ?
C58 C53 C54 C55 171.7(4) . . . . ?
C58 C53 C54 C59 3.4(7) . . . . ?
C58 C53 C57 Ru2 124.4(4) . . . . ?
C58 C53 C57 C56 -172.7(4) . . . . ?
C58 C53 C57 C62 0.9(7) . . . . ?
C59 C54 C55 Ru2 -127.1(4) . . . . ?
C59 C54 C55 C56 171.2(4) . . . . ?
C59 C54 C55 C60 -1.7(7) . . . . ?
C60 C55 C56 Ru2 -127.3(4) . . . . ?
C60 C55 C56 C57 171.6(4) . . . . ?
C60 C55 C56 C61 -5.9(7) . . . . ?
C61 C56 C57 Ru2 -120.4(4) . . . . ?
C61 C56 C57 C53 177.3(4) . . . . ?
C61 C56 C57 C62 3.4(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.232
_oxdiff_exptl_absorpt_empirical_full_min 0.845


####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1838427'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2018-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15.5 H13.5 P1.5)'
_chemical_formula_sum            'C31 H27 P3'
_chemical_formula_weight         492.43
_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'
P P 0.1023 0.0942 '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      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.9671(13)
_cell_length_b                   8.0650(11)
_cell_length_c                   15.9450(18)
_cell_angle_alpha                90
_cell_angle_beta                 99.576(9)
_cell_angle_gamma                90
_cell_volume                     1263.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1307
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.62
_cell_measurement_theta_min      3.27
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6505
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0566 after correction.
The Ratio of minimum to maximum transmission is 0.8725.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9164
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.559
_diffrn_reflns_theta_min         2.620
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1686
_reflns_number_total             2854
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2854
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1452
_refine_ls_R_factor_gt           0.0779
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0493P)²+1.7145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 P1, C1, C2, C3, C4, C5, C6, C7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Fixed Sof: P1(0.5) C1(0.5) C2(0.5) C3(0.5) H3(0.5) C4(0.5) C5(0.5) C6(0.5)
 H6A(0.5) H6B(0.5) H6C(0.5) C7(0.5) H7A(0.5) H7B(0.5) H7C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
P1 P 0.0470(2) 0.3125(3) 0.56549(15) 0.0219(5) Uani 0.5 1 d . U P A -1
P2 P -0.26754(10) 0.28214(13) 0.53504(6) 0.0245(3) Uani 1 1 d . . . . .
C1 C -0.107(2) 0.389(3) 0.5162(17) 0.021(3) Uani 0.5 1 d . U P A -1
C2 C -0.1192(11) 0.5374(19) 0.4682(10) 0.024(3) Uani 0.5 1 d . U P A -1
C3 C -0.0059(10) 0.6284(12) 0.4539(5) 0.023(2) Uani 0.5 1 d . U P A -1
H3 H -0.0222 0.7257 0.4202 0.028 Uiso 0.5 1 calc R . P A -1
C4 C 0.130(2) 0.588(3) 0.4855(16) 0.018(3) Uani 0.5 1 d . U P A -1
C5 C 0.1630(11) 0.4482(17) 0.5366(9) 0.017(2) Uani 0.5 1 d . U P A -1
C6 C -0.2609(10) 0.6006(19) 0.4269(9) 0.028(3) Uani 0.5 1 d . U P A -1
H6A H -0.2507 0.6998 0.3930 0.043 Uiso 0.5 1 calc GR . P A -1
H6B H -0.3142 0.6280 0.4714 0.043 Uiso 0.5 1 calc GR . P A -1
H6C H -0.3079 0.5141 0.3900 0.043 Uiso 0.5 1 calc GR . P A -1
C7 C 0.3121(10) 0.4086(19) 0.5685(9) 0.030(3) Uani 0.5 1 d . U P A -1
H7A H 0.3622 0.4104 0.5206 0.044 Uiso 0.5 1 calc GR . P A -1
H7B H 0.3196 0.2984 0.5947 0.044 Uiso 0.5 1 calc GR . P A -1
H7C H 0.3504 0.4916 0.6106 0.044 Uiso 0.5 1 calc GR . P A -1
C8 C -0.1933(3) 0.1196(5) 0.6086(2) 0.0232(9) Uani 1 1 d . . . . .
C9 C -0.1851(4) -0.0462(5) 0.5887(2) 0.0258(9) Uani 1 1 d . . . . .
H9 H -0.2118 -0.0813 0.5314 0.031 Uiso 1 1 calc R . . . .
C10 C -0.1382(4) -0.1634(5) 0.6514(2) 0.0255(9) Uani 1 1 d . . . . .
H10 H -0.1337 -0.2772 0.6369 0.031 Uiso 1 1 calc R . . . .
C11 C -0.0982(4) -0.1127(5) 0.7350(2) 0.0291(9) Uani 1 1 d . . . . .
H11 H -0.0662 -0.1917 0.7779 0.035 Uiso 1 1 calc R . . . .
C12 C -0.1051(4) 0.0532(5) 0.7558(2) 0.0291(9) Uani 1 1 d . . . . .
H12 H -0.0766 0.0882 0.8129 0.035 Uiso 1 1 calc R . . . .
C13 C -0.1532(4) 0.1683(5) 0.6938(2) 0.0247(9) Uani 1 1 d . . . . .
H13 H -0.1594 0.2817 0.7089 0.030 Uiso 1 1 calc R . . . .
C14 C -0.3111(4) 0.1675(5) 0.4345(2) 0.0219(8) Uani 1 1 d . . . . .
C15 C -0.2168(4) 0.1288(5) 0.3823(2) 0.0301(10) Uani 1 1 d . . . . .
H15 H -0.1247 0.1624 0.3984 0.036 Uiso 1 1 calc R . . . .
C16 C -0.2556(4) 0.0413(5) 0.3068(2) 0.0320(10) Uani 1 1 d . . . . .
H16 H -0.1905 0.0161 0.2714 0.038 Uiso 1 1 calc R . . . .
C17 C -0.3892(4) -0.0085(5) 0.2836(2) 0.0274(9) Uani 1 1 d . . . . .
H17 H -0.4158 -0.0685 0.2322 0.033 Uiso 1 1 calc R . . . .
C18 C -0.4845(4) 0.0285(5) 0.3349(2) 0.0264(9) Uani 1 1 d . . . . .
H18 H -0.5763 -0.0063 0.3188 0.032 Uiso 1 1 calc R . . . .
C19 C -0.4455(4) 0.1169(5) 0.4100(2) 0.0256(9) Uani 1 1 d . . . . .
H19 H -0.5112 0.1428 0.4449 0.031 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C1 1.719(18) . ?
P1 C5 1.709(12) . ?
P2 C1 1.88(3) . ?
P2 C8 1.831(4) . ?
P2 C14 1.839(4) . ?
C1 C2 1.42(2) . ?
C2 C3 1.397(16) . ?
C2 C6 1.543(12) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(18) . ?
C4 C5 1.40(2) . ?
C5 C7 1.522(12) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.379(5) . ?
C8 C13 1.407(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(5) . ?
C14 C19 1.393(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.393(5) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 P1 C1 103.9(9) . . ?
C8 P2 C1 99.5(6) . . ?
C8 P2 C14 102.10(17) . . ?
C14 P2 C1 100.0(8) . . ?
P1 C1 P2 118.7(12) . . ?
C2 C1 P1 122.7(16) . . ?
C2 C1 P2 118.3(11) . . ?
C1 C2 C6 120.0(12) . . ?
C3 C2 C1 122.3(11) . . ?
C3 C2 C6 117.7(11) . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.3(13) . . ?
C4 C3 H3 117.4 . . ?
C5 C4 C3 121.0(17) . . ?
C4 C5 P1 124.8(10) . . ?
C4 C5 C7 119.0(12) . . ?
C7 C5 P1 116.3(8) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 125.4(3) . . ?
C9 C8 C13 118.4(3) . . ?
C13 C8 P2 115.9(3) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C8 C13 H13 119.6 . . ?
C12 C13 C8 120.8(4) . . ?
C12 C13 H13 119.6 . . ?
C15 C14 P2 123.3(3) . . ?
C15 C14 C19 118.7(3) . . ?
C19 C14 P2 117.9(3) . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 119.7 . . ?
C18 C19 C14 120.6(4) . . ?
C18 C19 H19 119.7 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7_HCl_H2O_FeCl2
_database_code_depnum_ccdc_archive 'CCDC 1838428'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2016-01-13
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H52 Cl3 Fe N2 O P3, 4(C H2 Cl2)'
_chemical_formula_sum            'C53 H60 Cl11 Fe N2 O P3'
_chemical_formula_weight         1279.74
_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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.3741(5)
_cell_length_b                   14.0430(5)
_cell_length_c                   19.6151(7)
_cell_angle_alpha                104.833(2)
_cell_angle_beta                 93.541(2)
_cell_angle_gamma                114.316(2)
_cell_volume                     2948.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.732
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0571 before and 0.0463 after correction.
The Ratio of minimum to maximum transmission is 0.9217.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            51076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.810
_diffrn_reflns_theta_min         1.839
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12190
_reflns_number_total             13575
_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       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         13575
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0525
_refine_ls_restrained_S_all      1.158
_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)+(0.0299P)²+4.5836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1045
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N1-H1A
 0.9 with sigma of 0.02
 N2-H2
 0.9 with sigma of 0.02
3. Others
 Fixed Sof: H26A(0.5) H26B(0.5) H26C(0.5) H26D(0.5) H26E(0.5) H26F(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C50(H50A,H50B), C53(H53A,H53B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C22(H22), C24(H24), C30(H30), C31(H31), C32(H32),
  C33(H33), C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C43(H43), C45(H45)
4.c Disordered Me refined with riding coordinates:
 C26(H26A,H26B,H26C,H26D,H26E,H26F)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
Fe1 Fe 0.91382(3) 0.22816(3) 0.77132(2) 0.01370(9) Uani 1 1 d . . . . .
Cl1 Cl 1.03054(6) 0.34397(6) 0.71200(4) 0.02119(14) Uani 1 1 d . . . . .
Cl2 Cl 0.79433(6) 0.04799(5) 0.70273(4) 0.02188(15) Uani 1 1 d . . . . .
Cl3 Cl 1.02914(8) 0.26028(7) 0.87657(4) 0.03240(18) Uani 1 1 d . . . . .
P1 P 0.68944(6) 0.31545(5) 0.78760(3) 0.01137(13) Uani 1 1 d . . . . .
H1 H 0.655(3) 0.301(2) 0.7211(16) 0.021(8) Uiso 1 1 d . . . . .
P2 P 0.47491(6) 0.10072(5) 0.76902(3) 0.01013(13) Uani 1 1 d . . . . .
P3 P 0.84660(6) 0.55609(5) 0.81170(3) 0.01070(13) Uani 1 1 d . . . . .
O1 O 0.78837(18) 0.28005(16) 0.79389(12) 0.0235(4) Uani 1 1 d . . . . .
N1 N 0.53202(19) 0.07677(17) 0.69596(11) 0.0111(4) Uani 1 1 d D . . . .
H1A H 0.6006(19) 0.074(2) 0.7021(15) 0.013 Uiso 1 1 d DR . . . .
N2 N 0.8769(2) 0.49621(17) 0.73642(11) 0.0127(4) Uani 1 1 d D . . . .
H2 H 0.916(2) 0.458(2) 0.7415(16) 0.015 Uiso 1 1 d DR . . . .
C1 C 0.5625(2) 0.23974(19) 0.81968(13) 0.0114(5) Uani 1 1 d . . . . .
C2 C 0.5498(2) 0.2844(2) 0.88975(13) 0.0125(5) Uani 1 1 d . . . . .
C3 C 0.6179(2) 0.3947(2) 0.92961(13) 0.0132(5) Uani 1 1 d . . . . .
H3 H 0.6067 0.4166 0.9776 0.016 Uiso 1 1 calc R . . . .
C4 C 0.7013(2) 0.4759(2) 0.90565(13) 0.0119(5) Uani 1 1 d . . . . .
C5 C 0.7341(2) 0.45284(19) 0.83789(13) 0.0109(5) Uani 1 1 d . . . . .
C6 C 0.4571(3) 0.2148(2) 0.92574(15) 0.0200(6) Uani 1 1 d . . . . .
H6A H 0.4864 0.1677 0.9419 0.030 Uiso 1 1 calc GR . . . .
H6B H 0.3807 0.1690 0.8914 0.030 Uiso 1 1 calc GR . . . .
H6C H 0.4445 0.2628 0.9672 0.030 Uiso 1 1 calc GR . . . .
C7 C 0.7517(3) 0.5917(2) 0.95619(14) 0.0172(5) Uani 1 1 d . . . . .
H7A H 0.6949 0.5971 0.9879 0.026 Uiso 1 1 calc GR . . . .
H7B H 0.7639 0.6429 0.9284 0.026 Uiso 1 1 calc GR . . . .
H7C H 0.8292 0.6102 0.9852 0.026 Uiso 1 1 calc GR . . . .
C8 C 0.4864(2) 0.0166(2) 0.82259(13) 0.0139(5) Uani 1 1 d . . . . .
C9 C 0.6035(3) 0.0319(2) 0.84513(14) 0.0169(5) Uani 1 1 d . . . . .
H9 H 0.6705 0.0840 0.8325 0.020 Uiso 1 1 calc R . . . .
C10 C 0.6212(3) -0.0294(2) 0.88581(15) 0.0219(6) Uani 1 1 d . . . . .
H10 H 0.7005 -0.0199 0.9007 0.026 Uiso 1 1 calc R . . . .
C11 C 0.5236(3) -0.1047(2) 0.90496(16) 0.0265(7) Uani 1 1 d . . . . .
H11 H 0.5364 -0.1464 0.9331 0.032 Uiso 1 1 calc R . . . .
C12 C 0.4084(3) -0.1193(2) 0.88328(17) 0.0265(7) Uani 1 1 d . . . . .
H12 H 0.3420 -0.1707 0.8967 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3888(3) -0.0589(2) 0.84170(15) 0.0195(6) Uani 1 1 d . . . . .
H13 H 0.3092 -0.0694 0.8265 0.023 Uiso 1 1 calc R . . . .
C14 C 0.3204(2) 0.0675(2) 0.73994(13) 0.0130(5) Uani 1 1 d . . . . .
C15 C 0.2356(2) -0.0406(2) 0.70288(14) 0.0169(5) Uani 1 1 d . . . . .
H15 H 0.2583 -0.0988 0.6961 0.020 Uiso 1 1 calc R . . . .
C16 C 0.1186(3) -0.0627(2) 0.67607(16) 0.0215(6) Uani 1 1 d . . . . .
H16 H 0.0611 -0.1360 0.6509 0.026 Uiso 1 1 calc R . . . .
C17 C 0.0855(3) 0.0227(2) 0.68612(16) 0.0232(6) Uani 1 1 d . . . . .
H17 H 0.0054 0.0075 0.6675 0.028 Uiso 1 1 calc R . . . .
C18 C 0.1686(3) 0.1298(2) 0.72320(16) 0.0217(6) Uani 1 1 d . . . . .
H18 H 0.1454 0.1877 0.7302 0.026 Uiso 1 1 calc R . . . .
C19 C 0.2862(2) 0.1524(2) 0.75013(14) 0.0162(5) Uani 1 1 d . . . . .
H19 H 0.3433 0.2257 0.7755 0.019 Uiso 1 1 calc R . . . .
C20 C 0.4581(2) 0.0031(2) 0.62616(13) 0.0124(5) Uani 1 1 d . . . . .
C21 C 0.4135(2) 0.0453(2) 0.57998(14) 0.0142(5) Uani 1 1 d . . . . .
C22 C 0.3444(2) -0.0262(2) 0.51294(14) 0.0174(5) Uani 1 1 d . . . . .
H22 H 0.3130 0.0013 0.4812 0.021 Uiso 1 1 calc R . . . .
C23 C 0.3202(2) -0.1360(2) 0.49134(14) 0.0178(6) Uani 1 1 d . . . . .
C24 C 0.3655(2) -0.1755(2) 0.53808(14) 0.0164(5) Uani 1 1 d . . . . .
H24 H 0.3494 -0.2508 0.5235 0.020 Uiso 1 1 calc R . . . .
C25 C 0.4343(2) -0.1080(2) 0.60597(14) 0.0137(5) Uani 1 1 d . . . . .
C26 C 0.4380(3) 0.1644(2) 0.59968(15) 0.0199(6) Uani 1 1 d . . . . .
H26A H 0.4874 0.2037 0.6480 0.030 Uiso 0.5 1 calc R . P . .
H26B H 0.4813 0.1974 0.5652 0.030 Uiso 0.5 1 calc R . P . .
H26C H 0.3613 0.1694 0.5986 0.030 Uiso 0.5 1 calc R . P . .
H26D H 0.3992 0.1766 0.5599 0.030 Uiso 0.5 1 calc R . P . .
H26E H 0.4054 0.1830 0.6427 0.030 Uiso 0.5 1 calc R . P . .
H26F H 0.5253 0.2109 0.6093 0.030 Uiso 0.5 1 calc R . P . .
C27 C 0.2475(3) -0.2095(2) 0.41725(15) 0.0247(6) Uani 1 1 d . . . . .
H27A H 0.1727 -0.2022 0.4097 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.2280 -0.2860 0.4132 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.2950 -0.1878 0.3809 0.037 Uiso 1 1 calc GR . . . .
C28 C 0.4773(3) -0.1565(2) 0.65578(15) 0.0185(6) Uani 1 1 d . . . . .
H28A H 0.5604 -0.1054 0.6806 0.028 Uiso 1 1 calc GR . . . .
H28B H 0.4746 -0.2264 0.6279 0.028 Uiso 1 1 calc GR . . . .
H28C H 0.4248 -0.1691 0.6912 0.028 Uiso 1 1 calc GR . . . .
C29 C 0.9769(2) 0.6237(2) 0.88350(13) 0.0132(5) Uani 1 1 d . . . . .
C30 C 1.0366(2) 0.7376(2) 0.91609(14) 0.0175(5) Uani 1 1 d . . . . .
H30 H 1.0096 0.7840 0.9003 0.021 Uiso 1 1 calc R . . . .
C31 C 1.1351(3) 0.7824(2) 0.97148(16) 0.0233(6) Uani 1 1 d . . . . .
H31 H 1.1761 0.8597 0.9933 0.028 Uiso 1 1 calc R . . . .
C32 C 1.1742(3) 0.7150(3) 0.99524(15) 0.0231(6) Uani 1 1 d . . . . .
H32 H 1.2416 0.7464 1.0334 0.028 Uiso 1 1 calc R . . . .
C33 C 1.1154(3) 0.6025(2) 0.96362(15) 0.0220(6) Uani 1 1 d . . . . .
H33 H 1.1423 0.5566 0.9802 0.026 Uiso 1 1 calc R . . . .
C34 C 1.0169(2) 0.5561(2) 0.90755(14) 0.0162(5) Uani 1 1 d . . . . .
H34 H 0.9769 0.4787 0.8856 0.019 Uiso 1 1 calc R . . . .
C35 C 0.7996(2) 0.6536(2) 0.79374(13) 0.0133(5) Uani 1 1 d . . . . .
C36 C 0.6803(2) 0.6369(2) 0.79547(14) 0.0158(5) Uani 1 1 d . . . . .
H36 H 0.6251 0.5745 0.8065 0.019 Uiso 1 1 calc R . . . .
C37 C 0.6424(3) 0.7112(2) 0.78110(15) 0.0202(6) Uani 1 1 d . . . . .
H37 H 0.5613 0.6996 0.7819 0.024 Uiso 1 1 calc R . . . .
C38 C 0.7232(3) 0.8024(2) 0.76554(15) 0.0213(6) Uani 1 1 d . . . . .
H38 H 0.6972 0.8535 0.7562 0.026 Uiso 1 1 calc R . . . .
C39 C 0.8414(3) 0.8200(2) 0.76340(15) 0.0199(6) Uani 1 1 d . . . . .
H39 H 0.8960 0.8831 0.7529 0.024 Uiso 1 1 calc R . . . .
C40 C 0.8802(2) 0.7455(2) 0.77663(14) 0.0155(5) Uani 1 1 d . . . . .
H40 H 0.9607 0.7567 0.7741 0.019 Uiso 1 1 calc R . . . .
C41 C 0.9087(2) 0.5430(2) 0.67788(14) 0.0138(5) Uani 1 1 d . . . . .
C42 C 1.0311(2) 0.6031(2) 0.67617(14) 0.0162(5) Uani 1 1 d . . . . .
C43 C 1.0591(3) 0.6390(2) 0.61668(15) 0.0190(6) Uani 1 1 d . . . . .
H43 H 1.1415 0.6789 0.6145 0.023 Uiso 1 1 calc R . . . .
C44 C 0.9700(3) 0.6182(2) 0.56036(15) 0.0213(6) Uani 1 1 d . . . . .
C45 C 0.8503(3) 0.5615(2) 0.56499(14) 0.0184(6) Uani 1 1 d . . . . .
H45 H 0.7888 0.5482 0.5274 0.022 Uiso 1 1 calc R . . . .
C46 C 0.8172(2) 0.5230(2) 0.62347(14) 0.0151(5) Uani 1 1 d . . . . .
C47 C 1.1314(3) 0.6322(2) 0.73686(16) 0.0218(6) Uani 1 1 d . . . . .
H47A H 1.1290 0.6863 0.7789 0.033 Uiso 1 1 calc GR . . . .
H47B H 1.2094 0.6632 0.7220 0.033 Uiso 1 1 calc GR . . . .
H47C H 1.1210 0.5659 0.7491 0.033 Uiso 1 1 calc GR . . . .
C48 C 1.0048(3) 0.6557(3) 0.49580(17) 0.0301(7) Uani 1 1 d . . . . .
H48A H 0.9327 0.6464 0.4657 0.045 Uiso 1 1 calc GR . . . .
H48B H 1.0406 0.6117 0.4679 0.045 Uiso 1 1 calc GR . . . .
H48C H 1.0636 0.7334 0.5120 0.045 Uiso 1 1 calc GR . . . .
C49 C 0.6848(2) 0.4629(2) 0.62451(15) 0.0201(6) Uani 1 1 d . . . . .
H49A H 0.6733 0.4119 0.6524 0.030 Uiso 1 1 calc GR . . . .
H49B H 0.6399 0.4218 0.5752 0.030 Uiso 1 1 calc GR . . . .
H49C H 0.6550 0.5161 0.6466 0.030 Uiso 1 1 calc GR . . . .
Cl6 Cl 0.83924(10) 0.84256(9) 0.51936(6) 0.0594(3) Uani 1 1 d . . . . .
Cl7 Cl 0.61492(11) 0.67204(9) 0.53478(6) 0.0546(3) Uani 1 1 d . . . . .
C51 C 0.7535(6) 0.7883(4) 0.5778(2) 0.0756(16) Uani 1 1 d . . . . .
H51A H 0.7366 0.8457 0.6095 0.091 Uiso 1 1 calc R . . . .
H51B H 0.8009 0.7674 0.6084 0.091 Uiso 1 1 calc R . . . .
Cl8 Cl 0.35193(8) 0.61401(7) 0.85835(5) 0.03386(19) Uani 1 1 d . . . . .
Cl9 Cl 0.40443(7) 0.44045(6) 0.88254(4) 0.02442(15) Uani 1 1 d . . . . .
C52 C 0.2891(3) 0.4750(2) 0.85617(18) 0.0250(6) Uani 1 1 d . . . . .
H52A H 0.2454 0.4271 0.8070 0.030 Uiso 1 1 calc R . . . .
H52B H 0.2306 0.4626 0.8890 0.030 Uiso 1 1 calc R . . . .
Cl4 Cl 1.35639(11) 0.55399(8) 0.62712(6) 0.0578(3) Uani 1 1 d . . . . .
Cl5 Cl 1.39200(8) 0.40428(7) 0.69442(5) 0.0384(2) Uani 1 1 d . . . . .
C50 C 1.2936(3) 0.4220(3) 0.63548(19) 0.0369(8) Uani 1 1 d . . . . .
H50A H 1.2742 0.3674 0.5876 0.044 Uiso 1 1 calc R . . . .
H50B H 1.2173 0.4083 0.6535 0.044 Uiso 1 1 calc R . . . .
Cl10 Cl 1.13017(8) 0.00594(7) 0.88288(5) 0.0375(2) Uani 1 1 d . . . . .
Cl11 Cl 1.17069(10) 0.11597(8) 1.03639(5) 0.0430(2) Uani 1 1 d . . . . .
C53 C 1.1171(4) 0.1092(3) 0.94912(18) 0.0366(8) Uani 1 1 d . . . . .
H53A H 1.0313 0.0949 0.9446 0.044 Uiso 1 1 calc R . . . .
H53B H 1.1634 0.1809 0.9414 0.044 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
Fe1 Cl1 2.3079(8) . ?
Fe1 Cl2 2.3083(8) . ?
Fe1 Cl3 2.2652(8) . ?
Fe1 O1 1.9969(19) . ?
P1 H1 1.28(3) . ?
P1 O1 1.508(2) . ?
P1 C1 1.756(3) . ?
P1 C5 1.755(2) . ?
P2 N1 1.655(2) . ?
P2 C1 1.762(2) . ?
P2 C8 1.809(3) . ?
P2 C14 1.787(3) . ?
P3 N2 1.649(2) . ?
P3 C5 1.764(3) . ?
P3 C29 1.805(3) . ?
P3 C35 1.793(3) . ?
N1 H1A 0.870(17) . ?
N1 C20 1.457(3) . ?
N2 H2 0.875(17) . ?
N2 C41 1.461(3) . ?
C1 C2 1.405(3) . ?
C2 C3 1.394(3) . ?
C2 C6 1.516(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C4 C5 1.411(3) . ?
C4 C7 1.510(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.399(4) . ?
C8 C13 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.401(4) . ?
C14 C19 1.394(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.392(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(3) . ?
C20 C25 1.403(3) . ?
C21 C22 1.395(4) . ?
C21 C26 1.508(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 C24 1.385(4) . ?
C23 C27 1.514(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.395(4) . ?
C25 C28 1.508(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.399(4) . ?
C29 C34 1.399(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.400(4) . ?
C35 C40 1.406(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.388(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.405(4) . ?
C41 C46 1.392(4) . ?
C42 C43 1.394(4) . ?
C42 C47 1.509(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.393(4) . ?
C44 C45 1.385(4) . ?
C44 C48 1.513(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.403(4) . ?
C46 C49 1.507(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
Cl6 C51 1.718(6) . ?
Cl7 C51 1.769(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
Cl8 C52 1.767(3) . ?
Cl9 C52 1.773(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl4 C50 1.747(4) . ?
Cl5 C50 1.762(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
Cl10 C53 1.752(3) . ?
Cl11 C53 1.762(3) . ?
C53 H53A 0.9900 . ?
C53 H53B 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
Cl1 Fe1 Cl2 116.42(3) . . ?
Cl3 Fe1 Cl1 108.26(3) . . ?
Cl3 Fe1 Cl2 118.16(3) . . ?
O1 Fe1 Cl1 103.60(6) . . ?
O1 Fe1 Cl2 100.86(6) . . ?
O1 Fe1 Cl3 107.89(7) . . ?
O1 P1 H1 108.8(14) . . ?
O1 P1 C1 112.75(12) . . ?
O1 P1 C5 113.02(12) . . ?
C1 P1 H1 107.8(14) . . ?
C5 P1 H1 109.7(13) . . ?
C5 P1 C1 104.59(12) . . ?
N1 P2 C1 107.52(11) . . ?
N1 P2 C8 109.93(11) . . ?
N1 P2 C14 107.12(11) . . ?
C1 P2 C8 108.23(12) . . ?
C1 P2 C14 113.29(12) . . ?
C14 P2 C8 110.67(12) . . ?
N2 P3 C5 107.94(11) . . ?
N2 P3 C29 111.35(12) . . ?
N2 P3 C35 107.02(11) . . ?
C5 P3 C29 106.86(12) . . ?
C5 P3 C35 113.10(12) . . ?
C35 P3 C29 110.59(12) . . ?
P1 O1 Fe1 163.06(15) . . ?
P2 N1 H1A 116.2(19) . . ?
C20 N1 P2 123.18(17) . . ?
C20 N1 H1A 111(2) . . ?
P3 N2 H2 114(2) . . ?
C41 N2 P3 125.21(17) . . ?
C41 N2 H2 111(2) . . ?
P1 C1 P2 117.02(14) . . ?
C2 C1 P1 118.96(19) . . ?
C2 C1 P2 122.71(19) . . ?
C1 C2 C6 121.2(2) . . ?
C3 C2 C1 122.8(2) . . ?
C3 C2 C6 115.9(2) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.1(2) . . ?
C4 C3 H3 116.9 . . ?
C3 C4 C5 122.8(2) . . ?
C3 C4 C7 115.6(2) . . ?
C5 C4 C7 121.7(2) . . ?
P1 C5 P3 117.79(14) . . ?
C4 C5 P1 119.03(18) . . ?
C4 C5 P3 121.47(18) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 P2 115.5(2) . . ?
C13 C8 P2 124.5(2) . . ?
C13 C8 C9 120.0(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.3(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C11 C12 C13 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 C12 119.6(3) . . ?
C8 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P2 121.3(2) . . ?
C19 C14 P2 118.9(2) . . ?
C19 C14 C15 119.7(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.0(3) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.9(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.1(3) . . ?
C18 C19 H19 120.0 . . ?
C21 C20 N1 119.0(2) . . ?
C21 C20 C25 121.2(2) . . ?
C25 C20 N1 119.8(2) . . ?
C20 C21 C26 122.7(2) . . ?
C22 C21 C20 118.2(2) . . ?
C22 C21 C26 119.1(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.9(2) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.7(2) . . ?
C22 C23 C27 119.8(3) . . ?
C24 C23 C27 121.4(3) . . ?
C23 C24 H24 119.1 . . ?
C23 C24 C25 121.9(2) . . ?
C25 C24 H24 119.1 . . ?
C20 C25 C28 122.2(2) . . ?
C24 C25 C20 118.2(2) . . ?
C24 C25 C28 119.6(2) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
C21 C26 H26D 109.5 . . ?
C21 C26 H26E 109.5 . . ?
C21 C26 H26F 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26A C26 H26D 141.1 . . ?
H26A C26 H26E 56.3 . . ?
H26A C26 H26F 56.3 . . ?
H26B C26 H26C 109.5 . . ?
H26B C26 H26D 56.3 . . ?
H26B C26 H26E 141.1 . . ?
H26B C26 H26F 56.3 . . ?
H26C C26 H26D 56.3 . . ?
H26C C26 H26E 56.3 . . ?
H26C C26 H26F 141.1 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P3 123.6(2) . . ?
C34 C29 P3 116.7(2) . . ?
C34 C29 C30 119.6(2) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.4(3) . . ?
C32 C31 H31 119.8 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(3) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C36 C35 P3 119.5(2) . . ?
C36 C35 C40 119.5(2) . . ?
C40 C35 P3 121.0(2) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(3) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.1(3) . . ?
C40 C39 H39 120.0 . . ?
C35 C40 H40 120.2 . . ?
C39 C40 C35 119.7(3) . . ?
C39 C40 H40 120.2 . . ?
C42 C41 N2 119.3(2) . . ?
C46 C41 N2 119.1(2) . . ?
C46 C41 C42 121.5(2) . . ?
C41 C42 C47 122.4(2) . . ?
C43 C42 C41 118.0(3) . . ?
C43 C42 C47 119.5(2) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(3) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C48 120.2(3) . . ?
C45 C44 C43 118.2(3) . . ?
C45 C44 C48 121.6(3) . . ?
C44 C45 H45 119.0 . . ?
C44 C45 C46 122.1(3) . . ?
C46 C45 H45 119.0 . . ?
C41 C46 C45 118.1(2) . . ?
C41 C46 C49 123.3(2) . . ?
C45 C46 C49 118.6(2) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Cl6 C51 Cl7 113.8(3) . . ?
Cl6 C51 H51A 108.8 . . ?
Cl6 C51 H51B 108.8 . . ?
Cl7 C51 H51A 108.8 . . ?
Cl7 C51 H51B 108.8 . . ?
H51A C51 H51B 107.7 . . ?
Cl8 C52 Cl9 110.36(16) . . ?
Cl8 C52 H52A 109.6 . . ?
Cl8 C52 H52B 109.6 . . ?
Cl9 C52 H52A 109.6 . . ?
Cl9 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
Cl4 C50 Cl5 112.1(2) . . ?
Cl4 C50 H50A 109.2 . . ?
Cl4 C50 H50B 109.2 . . ?
Cl5 C50 H50A 109.2 . . ?
Cl5 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
Cl10 C53 Cl11 112.13(18) . . ?
Cl10 C53 H53A 109.2 . . ?
Cl10 C53 H53B 109.2 . . ?
Cl11 C53 H53A 109.2 . . ?
Cl11 C53 H53B 109.2 . . ?
H53A C53 H53B 107.9 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1838429'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2016-05-12
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2015.08.17 svn.r3210 for OlexSys, GUI svn.r5083)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H38 Cl4 P2 Ru2 Si'
_chemical_formula_sum            'C31 H38 Cl4 P2 Ru2 Si'
_chemical_formula_weight         844.58
_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'
Si Si 0.0817 0.0704 '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                   9.8194(5)
_cell_length_b                   10.9184(6)
_cell_length_c                   16.7816(9)
_cell_angle_alpha                99.502(3)
_cell_angle_beta                 94.824(3)
_cell_angle_gamma                105.119(3)
_cell_volume                     1697.74(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.27
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.773
_shelx_estimated_absorpt_T_min   0.773
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/4 (Bruker,2014/4) was used for absorption correction.
wR2(int) was 0.0747 before and 0.0527 after correction.
The Ratio of minimum to maximum transmission is 0.9127.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0489
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            50022
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.678
_diffrn_reflns_theta_min         2.638
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6273
_reflns_number_total             7730
_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       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0273P)²+0.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0659
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C23(H23), C24(H24), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Ru1 Ru 0.59279(2) 0.36380(2) 0.71240(2) 0.01153(6) Uani 1 1 d . . . . .
Ru2 Ru 0.64887(2) 0.25941(2) 0.52806(2) 0.01152(6) Uani 1 1 d . . . . .
Cl1 Cl 0.46818(7) 0.52468(6) 0.73901(4) 0.01785(15) Uani 1 1 d . . . . .
Cl2 Cl 0.71915(7) 0.47563(6) 0.61026(4) 0.01584(14) Uani 1 1 d . . . . .
Cl3 Cl 0.71544(7) 0.20723(6) 0.66025(4) 0.01436(14) Uani 1 1 d . . . . .
Cl4 Cl 0.42700(7) 0.24870(6) 0.58649(4) 0.01424(14) Uani 1 1 d . . . . .
P1 P 0.71930(8) 0.45592(6) 0.83067(4) 0.01367(15) Uani 1 1 d . . . . .
P2 P 0.49454(7) 0.26228(6) 0.81100(4) 0.01288(15) Uani 1 1 d . . . . .
Si1 Si 0.99696(8) 0.68008(7) 0.83906(5) 0.01616(17) Uani 1 1 d . . . . .
C1 C 0.8606(3) 0.5723(2) 0.88875(17) 0.0164(6) Uani 1 1 d . . . . .
C2 C 0.8620(3) 0.5820(3) 0.97360(18) 0.0188(6) Uani 1 1 d . . . . .
H2 H 0.9412 0.6448 1.0064 0.023 Uiso 1 1 calc R . . . .
C3 C 0.7629(3) 0.5118(3) 1.01612(17) 0.0178(6) Uani 1 1 d . . . . .
H3 H 0.7794 0.5334 1.0740 0.021 Uiso 1 1 calc R . . . .
C4 C 0.6407(3) 0.4118(2) 0.98013(17) 0.0158(6) Uani 1 1 d . . . . .
C5 C 0.6145(3) 0.3805(2) 0.89514(16) 0.0134(6) Uani 1 1 d . . . . .
C6 C 0.5428(3) 0.3412(3) 1.03237(17) 0.0191(6) Uani 1 1 d . . . . .
H6A H 0.5420 0.2500 1.0227 0.029 Uiso 1 1 calc GR . . . .
H6B H 0.4463 0.3476 1.0185 0.029 Uiso 1 1 calc GR . . . .
H6C H 0.5763 0.3800 1.0900 0.029 Uiso 1 1 calc GR . . . .
C7 C 0.3044(3) 0.2297(3) 0.81940(17) 0.0164(6) Uani 1 1 d . . . . .
C8 C 0.2429(3) 0.1622(3) 0.87728(18) 0.0205(6) Uani 1 1 d . . . . .
H8 H 0.3014 0.1395 0.9171 0.025 Uiso 1 1 calc R . . . .
C9 C 0.0964(3) 0.1285(3) 0.8766(2) 0.0260(7) Uani 1 1 d . . . . .
H9 H 0.0550 0.0827 0.9160 0.031 Uiso 1 1 calc R . . . .
C10 C 0.0106(3) 0.1610(3) 0.8190(2) 0.0293(8) Uani 1 1 d . . . . .
H10 H -0.0897 0.1376 0.8188 0.035 Uiso 1 1 calc R . . . .
C11 C 0.0711(3) 0.2280(3) 0.7614(2) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.0120 0.2506 0.7218 0.034 Uiso 1 1 calc R . . . .
C12 C 0.2174(3) 0.2621(3) 0.76147(19) 0.0207(6) Uani 1 1 d . . . . .
H12 H 0.2583 0.3076 0.7218 0.025 Uiso 1 1 calc R . . . .
C13 C 0.5240(3) 0.1071(2) 0.82324(16) 0.0136(6) Uani 1 1 d . . . . .
C14 C 0.6404(3) 0.1015(3) 0.87414(18) 0.0182(6) Uani 1 1 d . . . . .
H14 H 0.7057 0.1794 0.9036 0.022 Uiso 1 1 calc R . . . .
C15 C 0.6623(3) -0.0163(3) 0.88249(18) 0.0217(7) Uani 1 1 d . . . . .
H15 H 0.7426 -0.0186 0.9174 0.026 Uiso 1 1 calc R . . . .
C16 C 0.5680(3) -0.1304(3) 0.84028(18) 0.0195(6) Uani 1 1 d . . . . .
H16 H 0.5839 -0.2111 0.8456 0.023 Uiso 1 1 calc R . . . .
C17 C 0.4507(3) -0.1265(3) 0.79039(18) 0.0208(6) Uani 1 1 d . . . . .
H17 H 0.3846 -0.2049 0.7622 0.025 Uiso 1 1 calc R . . . .
C18 C 0.4285(3) -0.0085(3) 0.78104(17) 0.0186(6) Uani 1 1 d . . . . .
H18 H 0.3483 -0.0067 0.7459 0.022 Uiso 1 1 calc R . . . .
C19 C 1.1364(3) 0.7886(3) 0.92107(19) 0.0229(7) Uani 1 1 d . . . . .
H19A H 1.0925 0.8397 0.9592 0.034 Uiso 1 1 calc GR . . . .
H19B H 1.2077 0.8468 0.8968 0.034 Uiso 1 1 calc GR . . . .
H19C H 1.1825 0.7364 0.9504 0.034 Uiso 1 1 calc GR . . . .
C20 C 0.9054(3) 0.7765(3) 0.78322(19) 0.0244(7) Uani 1 1 d . . . . .
H20A H 0.8306 0.7180 0.7415 0.037 Uiso 1 1 calc GR . . . .
H20B H 0.9746 0.8337 0.7572 0.037 Uiso 1 1 calc GR . . . .
H20C H 0.8630 0.8286 0.8216 0.037 Uiso 1 1 calc GR . . . .
C21 C 1.0731(3) 0.5789(3) 0.76505(19) 0.0252(7) Uani 1 1 d . . . . .
H21A H 1.1274 0.5328 0.7944 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.1361 0.6344 0.7351 0.038 Uiso 1 1 calc GR . . . .
H21C H 0.9958 0.5163 0.7266 0.038 Uiso 1 1 calc GR . . . .
C22 C 0.8177(3) 0.2057(2) 0.46699(17) 0.0145(6) Uani 1 1 d . . . . .
C23 C 0.7957(3) 0.3177(3) 0.44316(17) 0.0160(6) Uani 1 1 d . . . . .
H23 H 0.8745 0.3917 0.4475 0.019 Uiso 1 1 calc R . . . .
C24 C 0.6566(3) 0.3221(3) 0.41251(17) 0.0162(6) Uani 1 1 d . . . . .
H24 H 0.6440 0.3994 0.3980 0.019 Uiso 1 1 calc R . . . .
C25 C 0.5379(3) 0.2122(3) 0.40379(17) 0.0179(6) Uani 1 1 d . . . . .
C26 C 0.5607(3) 0.0978(3) 0.42543(17) 0.0160(6) Uani 1 1 d . . . . .
H26 H 0.4830 0.0222 0.4186 0.019 Uiso 1 1 calc R . . . .
C27 C 0.6968(3) 0.0954(3) 0.45671(17) 0.0157(6) Uani 1 1 d . . . . .
H27 H 0.7089 0.0182 0.4715 0.019 Uiso 1 1 calc R . . . .
C28 C 0.9609(3) 0.1983(3) 0.50448(18) 0.0184(6) Uani 1 1 d . . . . .
H28 H 0.9433 0.1463 0.5483 0.022 Uiso 1 1 calc R . . . .
C29 C 1.0258(3) 0.1253(3) 0.4394(2) 0.0285(7) Uani 1 1 d . . . . .
H29A H 0.9568 0.0425 0.4144 0.043 Uiso 1 1 calc GR . . . .
H29B H 1.1118 0.1096 0.4646 0.043 Uiso 1 1 calc GR . . . .
H29C H 1.0505 0.1770 0.3975 0.043 Uiso 1 1 calc GR . . . .
C30 C 1.0632(3) 0.3297(3) 0.5433(2) 0.0262(7) Uani 1 1 d . . . . .
H30A H 1.0918 0.3789 0.5008 0.039 Uiso 1 1 calc GR . . . .
H30B H 1.1476 0.3174 0.5728 0.039 Uiso 1 1 calc GR . . . .
H30C H 1.0159 0.3772 0.5815 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.3903(3) 0.2181(3) 0.37693(18) 0.0229(7) Uani 1 1 d . . . . .
H31A H 0.3204 0.1462 0.3917 0.034 Uiso 1 1 calc GR . . . .
H31B H 0.3767 0.2115 0.3177 0.034 Uiso 1 1 calc GR . . . .
H31C H 0.3774 0.3003 0.4038 0.034 Uiso 1 1 calc GR . . . .


_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 2.3950(7) . ?
Ru1 Cl2 2.4954(7) . ?
Ru1 Cl3 2.4282(7) . ?
Ru1 Cl4 2.4843(7) . ?
Ru1 P1 2.1838(7) . ?
Ru1 P2 2.2833(7) . ?
Ru2 Cl2 2.4222(7) . ?
Ru2 Cl3 2.4577(7) . ?
Ru2 Cl4 2.4466(7) . ?
Ru2 C22 2.177(3) . ?
Ru2 C23 2.163(3) . ?
Ru2 C24 2.161(3) . ?
Ru2 C25 2.185(3) . ?
Ru2 C26 2.186(3) . ?
Ru2 C27 2.165(3) . ?
P1 C1 1.713(3) . ?
P1 C5 1.717(3) . ?
P2 C5 1.837(3) . ?
P2 C7 1.829(3) . ?
P2 C13 1.833(3) . ?
Si1 C1 1.887(3) . ?
Si1 C19 1.863(3) . ?
Si1 C20 1.863(3) . ?
Si1 C21 1.859(3) . ?
C1 C2 1.409(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(4) . ?
C4 C5 1.396(4) . ?
C4 C6 1.505(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.398(4) . ?
C7 C12 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.410(4) . ?
C22 C27 1.428(4) . ?
C22 C28 1.519(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.434(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.415(4) . ?
C25 C26 1.423(4) . ?
C25 C31 1.502(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.402(4) . ?
C27 H27 0.9500 . ?
C28 H28 1.0000 . ?
C28 C29 1.526(4) . ?
C28 C30 1.523(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl2 91.28(2) . . ?
Cl1 Ru1 Cl3 169.60(2) . . ?
Cl1 Ru1 Cl4 92.56(2) . . ?
Cl3 Ru1 Cl2 80.17(2) . . ?
Cl3 Ru1 Cl4 80.24(2) . . ?
Cl4 Ru1 Cl2 80.26(2) . . ?
P1 Ru1 Cl1 85.69(3) . . ?
P1 Ru1 Cl2 105.95(3) . . ?
P1 Ru1 Cl3 102.27(3) . . ?
P1 Ru1 Cl4 173.56(3) . . ?
P1 Ru1 P2 70.56(3) . . ?
P2 Ru1 Cl1 91.37(3) . . ?
P2 Ru1 Cl2 175.43(2) . . ?
P2 Ru1 Cl3 97.56(2) . . ?
P2 Ru1 Cl4 103.33(2) . . ?
Cl2 Ru2 Cl3 81.05(2) . . ?
Cl2 Ru2 Cl4 82.48(2) . . ?
Cl4 Ru2 Cl3 80.41(2) . . ?
C22 Ru2 Cl2 114.30(7) . . ?
C22 Ru2 Cl3 96.91(7) . . ?
C22 Ru2 Cl4 162.55(7) . . ?
C22 Ru2 C25 82.78(11) . . ?
C22 Ru2 C26 69.11(10) . . ?
C23 Ru2 Cl2 91.58(7) . . ?
C23 Ru2 Cl3 124.78(7) . . ?
C23 Ru2 Cl4 153.03(7) . . ?
C23 Ru2 C22 37.91(10) . . ?
C23 Ru2 C25 69.33(11) . . ?
C23 Ru2 C26 80.73(10) . . ?
C23 Ru2 C27 68.11(10) . . ?
C24 Ru2 Cl2 95.17(8) . . ?
C24 Ru2 Cl3 163.33(8) . . ?
C24 Ru2 Cl4 115.35(8) . . ?
C24 Ru2 C22 69.72(10) . . ?
C24 Ru2 C23 38.75(10) . . ?
C24 Ru2 C25 38.00(10) . . ?
C24 Ru2 C26 68.20(10) . . ?
C24 Ru2 C27 81.04(10) . . ?
C25 Ru2 Cl2 123.28(7) . . ?
C25 Ru2 Cl3 153.59(8) . . ?
C25 Ru2 Cl4 92.00(8) . . ?
C25 Ru2 C26 38.01(10) . . ?
C26 Ru2 Cl2 161.29(7) . . ?
C26 Ru2 Cl3 117.35(7) . . ?
C26 Ru2 Cl4 96.63(8) . . ?
C27 Ru2 Cl2 152.04(7) . . ?
C27 Ru2 Cl3 94.66(7) . . ?
C27 Ru2 Cl4 124.29(7) . . ?
C27 Ru2 C22 38.41(10) . . ?
C27 Ru2 C25 68.72(10) . . ?
C27 Ru2 C26 37.58(10) . . ?
Ru2 Cl2 Ru1 83.01(2) . . ?
Ru1 Cl3 Ru2 83.68(2) . . ?
Ru2 Cl4 Ru1 82.74(2) . . ?
C1 P1 Ru1 150.29(10) . . ?
C1 P1 C5 108.17(14) . . ?
C5 P1 Ru1 101.18(9) . . ?
C5 P2 Ru1 93.98(9) . . ?
C7 P2 Ru1 121.68(9) . . ?
C7 P2 C5 115.77(13) . . ?
C7 P2 C13 100.75(12) . . ?
C13 P2 Ru1 119.71(9) . . ?
C13 P2 C5 104.41(12) . . ?
C19 Si1 C1 107.94(13) . . ?
C20 Si1 C1 108.15(13) . . ?
C20 Si1 C19 110.48(14) . . ?
C21 Si1 C1 109.55(13) . . ?
C21 Si1 C19 111.70(14) . . ?
C21 Si1 C20 108.94(15) . . ?
P1 C1 Si1 120.56(16) . . ?
C2 C1 P1 114.9(2) . . ?
C2 C1 Si1 124.5(2) . . ?
C1 C2 H2 115.6 . . ?
C3 C2 C1 128.9(3) . . ?
C3 C2 H2 115.6 . . ?
C2 C3 H3 117.4 . . ?
C2 C3 C4 125.2(3) . . ?
C4 C3 H3 117.4 . . ?
C3 C4 C6 120.5(3) . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C6 121.7(2) . . ?
P1 C5 P2 93.12(13) . . ?
C4 C5 P1 125.1(2) . . ?
C4 C5 P2 141.7(2) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 121.8(2) . . ?
C12 C7 P2 118.6(2) . . ?
C12 C7 C8 119.3(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(3) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.9 . . ?
C11 C12 C7 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C14 C13 P2 121.2(2) . . ?
C14 C13 C18 118.7(2) . . ?
C18 C13 P2 120.1(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.5(3) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.1(3) . . ?
C17 C18 H18 120.0 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 Ru2 70.53(16) . . ?
C23 C22 C27 117.3(2) . . ?
C23 C22 C28 123.5(2) . . ?
C27 C22 Ru2 70.36(15) . . ?
C27 C22 C28 119.2(2) . . ?
C28 C22 Ru2 128.7(2) . . ?
Ru2 C23 H23 131.5 . . ?
C22 C23 Ru2 71.56(16) . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(2) . . ?
C24 C23 Ru2 70.56(16) . . ?
C24 C23 H23 119.3 . . ?
Ru2 C24 H24 130.2 . . ?
C23 C24 Ru2 70.69(15) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 Ru2 71.89(15) . . ?
C25 C24 C23 120.4(2) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 Ru2 70.11(15) . . ?
C24 C25 C26 118.3(2) . . ?
C24 C25 C31 121.0(2) . . ?
C26 C25 Ru2 71.05(15) . . ?
C26 C25 C31 120.6(3) . . ?
C31 C25 Ru2 127.5(2) . . ?
Ru2 C26 H26 132.0 . . ?
C25 C26 Ru2 70.94(15) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 Ru2 70.39(15) . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.7 . . ?
Ru2 C27 H27 130.5 . . ?
C22 C27 Ru2 71.23(15) . . ?
C22 C27 H27 119.0 . . ?
C26 C27 Ru2 72.02(16) . . ?
C26 C27 C22 121.9(2) . . ?
C26 C27 H27 119.0 . . ?
C22 C28 H28 107.6 . . ?
C22 C28 C29 108.7(2) . . ?
C22 C28 C30 113.7(2) . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C30 C28 C29 111.3(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C25 C31 H31B 109.5 . . ?
C25 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1838430'
_audit_update_record             
;
2018-04-19 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_audit_creation_date             2017-05-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H36 Cl O P2 Ru, 0.5(C H2 Cl2), F6 P'
_chemical_formula_sum            'C30.50 H37 Cl2 F6 O P3 Ru'
_chemical_formula_weight         798.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      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_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   8.8172(4)
_cell_length_b                   37.4359(16)
_cell_length_c                   19.6657(9)
_cell_angle_alpha                90
_cell_angle_beta                 90.340(2)
_cell_angle_gamma                90
_cell_volume                     6491.1(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9157
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.799
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       orange
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.188
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            222582
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.392
_diffrn_reflns_theta_min         2.340
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14225
_reflns_number_total             16043
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         16043
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0325P)²+16.2441P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H61A,H61B,H1} of C61, All O(H) groups
 At 1.5 times of:
  {H25A,H25B,H25C} of C25, {H6A,H6B,H6C} of C6, {H36A,H36B,H36C} of C36,
  {H29A,H29B,H29C} of C29, {H27A,H27B,H27C} of C27, {H26A,H26B,H26C} of C26,
  {H28A,H28B,H28C} of C28, {H30A,H30B,H30C} of C30, {H57A,H57B,H57C} of C57,
  {H56A,H56B,H56C} of C56, {H60A,H60B,H60C} of C60, {H55A,H55B,H55C} of C55,
  {H58A,H58B,H58C} of C58, {H59A,H59B,H59C} of C59
2. Restrained distances
 O1-H1
 0.96 with sigma of 0.02
 O2-H2
 0.96 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C33(H33), C34(H34), C35(H35),
  C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C44(H44), C45(H45),
 C46(H46), C47(H47), C48(H48)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C36(H36A,
 H36B,H36C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Ru1 Ru 1.00090(2) 0.22080(2) 0.79219(2) 0.01736(6) Uani 1 1 d . . . . .
Cl1 Cl 1.26219(8) 0.20482(2) 0.80906(4) 0.02871(15) Uani 1 1 d . . . . .
P1 P 1.07746(9) 0.27233(2) 0.84444(4) 0.02265(15) Uani 1 1 d . . . . .
P2 P 1.09357(8) 0.25952(2) 0.70979(4) 0.02027(14) Uani 1 1 d . . . . .
O1 O 1.1775(3) 0.26739(9) 0.91600(14) 0.0495(7) Uani 1 1 d D . . . .
C61 C 0.8624(6) 0.40878(12) 0.9532(3) 0.0564(11) Uani 1 1 d . . . . .
H61A H 0.7769 0.3926 0.9423 0.068 Uiso 1 1 calc R . . . .
H61B H 0.9100 0.4158 0.9097 0.068 Uiso 1 1 calc R . . . .
H1 H 1.249(5) 0.2468(10) 0.914(3) 0.068 Uiso 1 1 d DR . . . .
C1 C 1.1823(4) 0.29185(8) 0.77145(15) 0.0248(6) Uani 1 1 d . . . . .
H1A H 1.287(4) 0.2842(10) 0.7753(18) 0.030 Uiso 1 1 d R . . . .
C2 C 1.1758(5) 0.33158(9) 0.76018(18) 0.0372(8) Uani 1 1 d . . . . .
C3 C 1.0730(5) 0.35176(9) 0.7909(2) 0.0445(9) Uani 1 1 d . . . . .
H3 H 1.0746 0.3766 0.7809 0.053 Uiso 1 1 calc R . . . .
C4 C 0.9584(5) 0.33948(10) 0.8382(2) 0.0450(9) Uani 1 1 d . . . . .
H4 H 0.8835 0.3563 0.8512 0.054 Uiso 1 1 calc R . . . .
C5 C 0.9478(4) 0.30681(9) 0.86532(19) 0.0350(7) Uani 1 1 d . . . . .
H5 H 0.8687 0.3019 0.8966 0.042 Uiso 1 1 calc R . . . .
C6 C 1.2936(6) 0.34732(11) 0.7143(2) 0.0580(12) Uani 1 1 d . . . . .
H6A H 1.3947 0.3403 0.7303 0.087 Uiso 1 1 calc GR . . . .
H6B H 1.2851 0.3734 0.7148 0.087 Uiso 1 1 calc GR . . . .
H6C H 1.2777 0.3385 0.6679 0.087 Uiso 1 1 calc GR . . . .
C7 C 1.2368(3) 0.24215(8) 0.65271(15) 0.0247(6) Uani 1 1 d . . . . .
C8 C 1.3559(4) 0.26243(10) 0.62722(18) 0.0339(7) Uani 1 1 d . . . . .
H8 H 1.3689 0.2865 0.6416 0.041 Uiso 1 1 calc R . . . .
C9 C 1.4557(4) 0.24756(11) 0.58070(18) 0.0407(9) Uani 1 1 d . . . . .
H9 H 1.5372 0.2615 0.5638 0.049 Uiso 1 1 calc R . . . .
C10 C 1.4378(4) 0.21275(11) 0.55882(17) 0.0387(8) Uani 1 1 d . . . . .
H10 H 1.5064 0.2028 0.5270 0.046 Uiso 1 1 calc R . . . .
C11 C 1.3196(4) 0.19270(11) 0.58359(19) 0.0423(9) Uani 1 1 d . . . . .
H11 H 1.3058 0.1688 0.5684 0.051 Uiso 1 1 calc R . . . .
C12 C 1.2208(4) 0.20723(10) 0.63061(18) 0.0348(7) Uani 1 1 d . . . . .
H12 H 1.1407 0.1930 0.6480 0.042 Uiso 1 1 calc R . . . .
C13 C 0.9686(3) 0.28461(8) 0.65307(16) 0.0260(6) Uani 1 1 d . . . . .
C14 C 0.8552(4) 0.30579(9) 0.68067(18) 0.0326(7) Uani 1 1 d . . . . .
H14 H 0.8430 0.3067 0.7286 0.039 Uiso 1 1 calc R . . . .
C15 C 0.7594(4) 0.32570(10) 0.6391(2) 0.0399(8) Uani 1 1 d . . . . .
H15 H 0.6834 0.3404 0.6587 0.048 Uiso 1 1 calc R . . . .
C16 C 0.7749(5) 0.32413(11) 0.5691(2) 0.0464(10) Uani 1 1 d . . . . .
H16 H 0.7109 0.3381 0.5405 0.056 Uiso 1 1 calc R . . . .
C17 C 0.8832(5) 0.30233(12) 0.5412(2) 0.0495(10) Uani 1 1 d . . . . .
H17 H 0.8917 0.3007 0.4931 0.059 Uiso 1 1 calc R . . . .
C18 C 0.9812(4) 0.28250(10) 0.58285(18) 0.0376(8) Uani 1 1 d . . . . .
H18 H 1.0562 0.2676 0.5631 0.045 Uiso 1 1 calc R . . . .
C19 C 0.9211(3) 0.16574(8) 0.75579(15) 0.0230(6) Uani 1 1 d . . . . .
C20 C 0.8238(3) 0.19204(9) 0.72851(16) 0.0275(6) Uani 1 1 d . . . . .
C21 C 0.7500(3) 0.21722(9) 0.77305(18) 0.0296(7) Uani 1 1 d . . . . .
C22 C 0.7767(3) 0.21555(8) 0.84417(18) 0.0289(7) Uani 1 1 d . . . . .
C23 C 0.8732(4) 0.18840(8) 0.87216(15) 0.0263(6) Uani 1 1 d . . . . .
C24 C 0.9446(3) 0.16405(8) 0.82817(15) 0.0230(6) Uani 1 1 d . . . . .
C25 C 0.9984(4) 0.13793(9) 0.71253(19) 0.0380(8) Uani 1 1 d . . . . .
H25A H 0.9751 0.1424 0.6645 0.057 Uiso 1 1 calc GR . . . .
H25B H 0.9621 0.1141 0.7253 0.057 Uiso 1 1 calc GR . . . .
H25C H 1.1084 0.1392 0.7197 0.057 Uiso 1 1 calc GR . . . .
C26 C 0.7906(4) 0.19340(12) 0.65305(18) 0.0448(10) Uani 1 1 d . . . . .
H26A H 0.7957 0.2182 0.6373 0.067 Uiso 1 1 calc GR . . . .
H26B H 0.6889 0.1839 0.6442 0.067 Uiso 1 1 calc GR . . . .
H26C H 0.8657 0.1790 0.6287 0.067 Uiso 1 1 calc GR . . . .
C27 C 0.6335(4) 0.24257(11) 0.7444(3) 0.0516(11) Uani 1 1 d . . . . .
H27A H 0.6269 0.2638 0.7735 0.077 Uiso 1 1 calc GR . . . .
H27B H 0.5345 0.2307 0.7425 0.077 Uiso 1 1 calc GR . . . .
H27C H 0.6631 0.2498 0.6984 0.077 Uiso 1 1 calc GR . . . .
C28 C 0.6908(5) 0.23980(11) 0.8920(3) 0.0534(12) Uani 1 1 d . . . . .
H28A H 0.7545 0.2453 0.9316 0.080 Uiso 1 1 calc GR . . . .
H28B H 0.5980 0.2278 0.9070 0.080 Uiso 1 1 calc GR . . . .
H28C H 0.6641 0.2620 0.8684 0.080 Uiso 1 1 calc GR . . . .
C29 C 0.8924(6) 0.18448(11) 0.94862(18) 0.0484(10) Uani 1 1 d . . . . .
H29A H 0.9983 0.1892 0.9612 0.073 Uiso 1 1 calc GR . . . .
H29B H 0.8652 0.1601 0.9622 0.073 Uiso 1 1 calc GR . . . .
H29C H 0.8263 0.2016 0.9718 0.073 Uiso 1 1 calc GR . . . .
C30 C 1.0490(4) 0.13576(9) 0.8572(2) 0.0365(8) Uani 1 1 d . . . . .
H30A H 1.1174 0.1273 0.8216 0.055 Uiso 1 1 calc GR . . . .
H30B H 0.9885 0.1157 0.8741 0.055 Uiso 1 1 calc GR . . . .
H30C H 1.1086 0.1460 0.8947 0.055 Uiso 1 1 calc GR . . . .
Ru2 Ru 0.00687(2) 0.44947(2) 0.30453(2) 0.01646(5) Uani 1 1 d . . . . .
Cl2 Cl 0.26594(8) 0.43026(2) 0.30950(4) 0.02477(14) Uani 1 1 d . . . . .
P4 P 0.10095(8) 0.49868(2) 0.36027(4) 0.02081(14) Uani 1 1 d . . . . .
P5 P 0.09263(8) 0.48989(2) 0.22471(4) 0.01779(13) Uani 1 1 d . . . . .
O2 O 0.2129(3) 0.49095(8) 0.42679(13) 0.0446(6) Uani 1 1 d D . . . .
H2 H 0.265(5) 0.4676(7) 0.423(2) 0.054 Uiso 1 1 d DR . . . .
C31 C 0.1971(3) 0.51948(8) 0.28631(15) 0.0214(5) Uani 1 1 d . . . . .
H31 H 0.289(4) 0.5094(9) 0.2855(17) 0.026 Uiso 1 1 d R . . . .
C32 C 0.2012(4) 0.55940(8) 0.28035(17) 0.0297(7) Uani 1 1 d . . . . .
C33 C 0.1103(4) 0.57996(9) 0.31810(19) 0.0356(8) Uani 1 1 d . . . . .
H33 H 0.1181 0.6050 0.3117 0.043 Uiso 1 1 calc R . . . .
C34 C 0.0013(4) 0.56773(9) 0.36759(19) 0.0352(8) Uani 1 1 d . . . . .
H34 H -0.0642 0.5852 0.3864 0.042 Uiso 1 1 calc R . . . .
C35 C -0.0162(4) 0.53413(9) 0.38954(17) 0.0304(7) Uani 1 1 d . . . . .
H35 H -0.0933 0.5291 0.4217 0.036 Uiso 1 1 calc R . . . .
C36 C 0.3155(5) 0.57554(10) 0.2335(2) 0.0461(9) Uani 1 1 d . . . . .
H36A H 0.4169 0.5668 0.2455 0.069 Uiso 1 1 calc GR . . . .
H36B H 0.3129 0.6016 0.2377 0.069 Uiso 1 1 calc GR . . . .
H36C H 0.2915 0.5687 0.1865 0.069 Uiso 1 1 calc GR . . . .
C37 C -0.0415(3) 0.51681(7) 0.17618(15) 0.0207(5) Uani 1 1 d . . . . .
C38 C -0.0572(3) 0.51226(9) 0.10620(16) 0.0272(6) Uani 1 1 d . . . . .
H38 H 0.0059 0.4958 0.0830 0.033 Uiso 1 1 calc R . . . .
C39 C -0.1650(4) 0.53178(10) 0.07030(17) 0.0341(7) Uani 1 1 d . . . . .
H39 H -0.1752 0.5285 0.0226 0.041 Uiso 1 1 calc R . . . .
C40 C -0.2572(4) 0.55582(9) 0.10333(19) 0.0343(7) Uani 1 1 d . . . . .
H40 H -0.3289 0.5695 0.0782 0.041 Uiso 1 1 calc R . . . .
C41 C -0.2453(4) 0.55996(9) 0.17281(19) 0.0319(7) Uani 1 1 d . . . . .
H41 H -0.3101 0.5762 0.1957 0.038 Uiso 1 1 calc R . . . .
C42 C -0.1385(3) 0.54030(8) 0.20960(17) 0.0276(6) Uani 1 1 d . . . . .
H42 H -0.1319 0.5429 0.2576 0.033 Uiso 1 1 calc R . . . .
C43 C 0.2253(3) 0.47273(8) 0.16166(14) 0.0212(5) Uani 1 1 d . . . . .
C44 C 0.2067(4) 0.43799(9) 0.13914(16) 0.0289(6) Uani 1 1 d . . . . .
H44 H 0.1259 0.4240 0.1565 0.035 Uiso 1 1 calc R . . . .
C45 C 0.3044(4) 0.42331(10) 0.09150(17) 0.0331(7) Uani 1 1 d . . . . .
H45 H 0.2898 0.3995 0.0760 0.040 Uiso 1 1 calc R . . . .
C46 C 0.4229(4) 0.44355(11) 0.06685(16) 0.0346(8) Uani 1 1 d . . . . .
H46 H 0.4912 0.4335 0.0349 0.042 Uiso 1 1 calc R . . . .
C47 C 0.4424(4) 0.47814(11) 0.08841(18) 0.0373(8) Uani 1 1 d . . . . .
H47 H 0.5238 0.4920 0.0710 0.045 Uiso 1 1 calc R . . . .
C48 C 0.3439(4) 0.49312(9) 0.13553(16) 0.0306(7) Uani 1 1 d . . . . .
H48 H 0.3573 0.5172 0.1498 0.037 Uiso 1 1 calc R . . . .
C49 C -0.1254(3) 0.41973(8) 0.38612(15) 0.0255(6) Uani 1 1 d . . . . .
C50 C -0.0560(3) 0.39396(8) 0.34411(16) 0.0241(6) Uani 1 1 d . . . . .
C51 C -0.0777(3) 0.39448(8) 0.27126(16) 0.0241(6) Uani 1 1 d . . . . .
C52 C -0.1736(3) 0.42040(8) 0.24174(15) 0.0239(6) Uani 1 1 d . . . . .
C53 C -0.2441(3) 0.44667(8) 0.28372(16) 0.0243(6) Uani 1 1 d . . . . .
C54 C -0.2196(3) 0.44670(8) 0.35541(16) 0.0250(6) Uani 1 1 d . . . . .
C55 C -0.1019(5) 0.41907(12) 0.46222(17) 0.0456(9) Uani 1 1 d . . . . .
H55A H -0.0014 0.4093 0.4727 0.068 Uiso 1 1 calc GR . . . .
H55B H -0.1799 0.4041 0.4831 0.068 Uiso 1 1 calc GR . . . .
H55C H -0.1093 0.4434 0.4802 0.068 Uiso 1 1 calc GR . . . .
C56 C 0.0425(4) 0.36546(9) 0.3752(2) 0.0390(8) Uani 1 1 d . . . . .
H56A H 0.1345 0.3626 0.3480 0.059 Uiso 1 1 calc GR . . . .
H56B H -0.0132 0.3428 0.3762 0.059 Uiso 1 1 calc GR . . . .
H56C H 0.0705 0.3724 0.4217 0.059 Uiso 1 1 calc GR . . . .
C57 C 0.0022(4) 0.36617(9) 0.2299(2) 0.0377(8) Uani 1 1 d . . . . .
H57A H -0.0129 0.3710 0.1814 0.057 Uiso 1 1 calc GR . . . .
H57B H -0.0395 0.3426 0.2410 0.057 Uiso 1 1 calc GR . . . .
H57C H 0.1109 0.3665 0.2406 0.057 Uiso 1 1 calc GR . . . .
C58 C -0.2083(4) 0.42091(11) 0.16622(17) 0.0379(8) Uani 1 1 d . . . . .
H58A H -0.1782 0.4440 0.1471 0.057 Uiso 1 1 calc GR . . . .
H58B H -0.3173 0.4173 0.1590 0.057 Uiso 1 1 calc GR . . . .
H58C H -0.1519 0.4017 0.1437 0.057 Uiso 1 1 calc GR . . . .
C59 C -0.3566(4) 0.47250(10) 0.2525(2) 0.0382(8) Uani 1 1 d . . . . .
H59A H -0.3591 0.4945 0.2795 0.057 Uiso 1 1 calc GR . . . .
H59B H -0.4577 0.4616 0.2518 0.057 Uiso 1 1 calc GR . . . .
H59C H -0.3259 0.4781 0.2059 0.057 Uiso 1 1 calc GR . . . .
C60 C -0.3069(5) 0.47229(10) 0.3995(2) 0.0450(9) Uani 1 1 d . . . . .
H60A H -0.2570 0.4743 0.4440 0.067 Uiso 1 1 calc GR . . . .
H60B H -0.4106 0.4634 0.4055 0.067 Uiso 1 1 calc GR . . . .
H60C H -0.3099 0.4958 0.3778 0.067 Uiso 1 1 calc GR . . . .
Cl3 Cl 0.99465(13) 0.38579(3) 1.00207(6) 0.0543(3) Uani 1 1 d . . . . .
Cl4 Cl 0.79177(13) 0.44675(3) 0.99277(6) 0.0534(3) Uani 1 1 d . . . . .
P3 P 0.48576(11) 0.33910(3) 0.94769(6) 0.0435(2) Uani 1 1 d . . . . .
F1 F 0.4988(4) 0.37737(8) 0.9147(2) 0.0934(12) Uani 1 1 d . . . . .
F2 F 0.3077(3) 0.34309(10) 0.9552(3) 0.1096(15) Uani 1 1 d . . . . .
F3 F 0.5108(4) 0.35617(9) 1.02171(17) 0.0840(10) Uani 1 1 d . . . . .
F4 F 0.4622(4) 0.32076(8) 0.87567(15) 0.0737(8) Uani 1 1 d . . . . .
F5 F 0.6634(2) 0.33450(7) 0.94166(13) 0.0504(6) Uani 1 1 d . . . . .
F6 F 0.4746(3) 0.30049(7) 0.98196(14) 0.0623(7) Uani 1 1 d . . . . .
P6 P 0.45205(10) 0.41829(2) 0.56920(5) 0.03011(17) Uani 1 1 d . . . . .
F7 F 0.5314(4) 0.38910(9) 0.6156(2) 0.0922(11) Uani 1 1 d . . . . .
F8 F 0.3130(4) 0.39181(10) 0.56075(18) 0.0925(12) Uani 1 1 d . . . . .
F9 F 0.3773(3) 0.43406(7) 0.63656(12) 0.0576(7) Uani 1 1 d . . . . .
F10 F 0.5271(3) 0.40261(8) 0.50270(15) 0.0695(8) Uani 1 1 d . . . . .
F11 F 0.5945(4) 0.44292(10) 0.58022(17) 0.0893(11) Uani 1 1 d . . . . .
F12 F 0.3733(6) 0.44775(11) 0.52687(16) 0.1222(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4013(7) . ?
Ru1 P1 2.2860(8) . ?
Ru1 P2 2.3260(7) . ?
Ru1 C19 2.291(3) . ?
Ru1 C20 2.268(3) . ?
Ru1 C21 2.246(3) . ?
Ru1 C22 2.239(3) . ?
Ru1 C23 2.287(3) . ?
Ru1 C24 2.294(3) . ?
P1 P2 2.6957(11) . ?
P1 O1 1.667(3) . ?
P1 C1 1.861(3) . ?
P1 C5 1.774(3) . ?
P2 C1 1.880(3) . ?
P2 C7 1.815(3) . ?
P2 C13 1.824(3) . ?
O1 H1 0.996(19) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 Cl3 1.736(5) . ?
C61 Cl4 1.738(5) . ?
C1 H1A 0.97(4) . ?
C1 C2 1.505(4) . ?
C2 C3 1.328(6) . ?
C2 C6 1.499(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.453(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.338(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.391(4) . ?
C7 C12 1.385(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.390(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(5) . ?
C13 C18 1.388(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.372(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.401(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.410(4) . ?
C19 C24 1.439(4) . ?
C19 C25 1.510(4) . ?
C20 C21 1.444(5) . ?
C20 C26 1.512(4) . ?
C21 C22 1.418(5) . ?
C21 C27 1.506(4) . ?
C22 C23 1.433(5) . ?
C22 C28 1.514(5) . ?
C23 C24 1.408(4) . ?
C23 C29 1.519(4) . ?
C24 C30 1.512(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Ru2 Cl2 2.3963(7) . ?
Ru2 P4 2.2962(8) . ?
Ru2 P5 2.3106(7) . ?
Ru2 C49 2.280(3) . ?
Ru2 C50 2.288(3) . ?
Ru2 C51 2.284(3) . ?
Ru2 C52 2.284(3) . ?
Ru2 C53 2.251(3) . ?
Ru2 C54 2.241(3) . ?
P4 P5 2.6868(10) . ?
P4 O2 1.660(3) . ?
P4 C31 1.859(3) . ?
P4 C35 1.779(3) . ?
P5 C31 1.879(3) . ?
P5 C37 1.820(3) . ?
P5 C43 1.826(3) . ?
O2 H2 0.989(19) . ?
C31 H31 0.90(4) . ?
C31 C32 1.499(4) . ?
C32 C33 1.339(5) . ?
C32 C36 1.497(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.446(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.339(5) . ?
C35 H35 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.393(4) . ?
C37 C42 1.395(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.388(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.378(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.383(4) . ?
C43 C48 1.395(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.373(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(4) . ?
C49 C54 1.438(4) . ?
C49 C55 1.510(4) . ?
C50 C51 1.445(4) . ?
C50 C56 1.503(4) . ?
C51 C52 1.410(4) . ?
C51 C57 1.513(4) . ?
C52 C53 1.429(4) . ?
C52 C58 1.515(4) . ?
C53 C54 1.425(4) . ?
C53 C59 1.513(4) . ?
C54 C60 1.507(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
P3 F1 1.578(3) . ?
P3 F2 1.585(3) . ?
P3 F3 1.604(3) . ?
P3 F4 1.587(3) . ?
P3 F5 1.581(2) . ?
P3 F6 1.598(3) . ?
P6 F7 1.583(3) . ?
P6 F8 1.584(3) . ?
P6 F9 1.596(2) . ?
P6 F10 1.582(3) . ?
P6 F11 1.572(3) . ?
P6 F12 1.544(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 Cl1 82.39(3) . . ?
P1 Ru1 P2 71.53(3) . . ?
P1 Ru1 C19 171.48(8) . . ?
P1 Ru1 C23 106.48(8) . . ?
P1 Ru1 C24 134.96(8) . . ?
P2 Ru1 Cl1 84.88(3) . . ?
C19 Ru1 Cl1 96.43(8) . . ?
C19 Ru1 P2 116.84(8) . . ?
C19 Ru1 C24 36.57(10) . . ?
C20 Ru1 Cl1 127.96(9) . . ?
C20 Ru1 P1 148.15(9) . . ?
C20 Ru1 P2 98.90(8) . . ?
C20 Ru1 C19 36.02(11) . . ?
C20 Ru1 C23 77.75(11) . . ?
C20 Ru1 C24 65.25(11) . . ?
C21 Ru1 Cl1 162.10(9) . . ?
C21 Ru1 P1 114.43(9) . . ?
C21 Ru1 P2 105.67(8) . . ?
C21 Ru1 C19 66.01(11) . . ?
C21 Ru1 C20 37.32(12) . . ?
C21 Ru1 C23 66.13(12) . . ?
C21 Ru1 C24 77.40(11) . . ?
C22 Ru1 Cl1 139.80(9) . . ?
C22 Ru1 P1 97.35(8) . . ?
C22 Ru1 P2 133.42(9) . . ?
C22 Ru1 C19 78.07(11) . . ?
C22 Ru1 C20 66.64(12) . . ?
C22 Ru1 C21 36.87(13) . . ?
C22 Ru1 C23 36.90(12) . . ?
C22 Ru1 C24 65.48(11) . . ?
C23 Ru1 Cl1 104.40(9) . . ?
C23 Ru1 P2 170.30(9) . . ?
C23 Ru1 C19 65.56(11) . . ?
C23 Ru1 C24 35.79(11) . . ?
C24 Ru1 Cl1 86.32(8) . . ?
C24 Ru1 P2 150.39(8) . . ?
Ru1 P1 P2 54.93(2) . . ?
O1 P1 Ru1 116.05(12) . . ?
O1 P1 P2 141.16(11) . . ?
O1 P1 C1 115.60(15) . . ?
O1 P1 C5 102.95(17) . . ?
C1 P1 Ru1 97.54(10) . . ?
C1 P1 P2 44.18(9) . . ?
C5 P1 Ru1 121.95(12) . . ?
C5 P1 P2 113.24(13) . . ?
C5 P1 C1 102.50(16) . . ?
Ru1 P2 P1 53.55(2) . . ?
C1 P2 Ru1 95.65(10) . . ?
C1 P2 P1 43.62(9) . . ?
C7 P2 Ru1 117.14(10) . . ?
C7 P2 P1 135.41(10) . . ?
C7 P2 C1 109.95(14) . . ?
C7 P2 C13 103.07(14) . . ?
C13 P2 Ru1 122.26(10) . . ?
C13 P2 P1 118.30(11) . . ?
C13 P2 C1 108.08(14) . . ?
P1 O1 H1 113(3) . . ?
H61A C61 H61B 107.7 . . ?
Cl3 C61 H61A 108.9 . . ?
Cl3 C61 H61B 108.9 . . ?
Cl3 C61 Cl4 113.5(3) . . ?
Cl4 C61 H61A 108.9 . . ?
Cl4 C61 H61B 108.9 . . ?
P1 C1 P2 92.19(13) . . ?
P1 C1 H1A 108(2) . . ?
P2 C1 H1A 105(2) . . ?
C2 C1 P1 118.9(2) . . ?
C2 C1 P2 121.7(2) . . ?
C2 C1 H1A 110(2) . . ?
C3 C2 C1 121.4(3) . . ?
C3 C2 C6 121.8(3) . . ?
C6 C2 C1 116.8(3) . . ?
C2 C3 H3 116.9 . . ?
C2 C3 C4 126.2(3) . . ?
C4 C3 H3 116.9 . . ?
C3 C4 H4 116.7 . . ?
C5 C4 C3 126.5(4) . . ?
C5 C4 H4 116.7 . . ?
P1 C5 H5 119.1 . . ?
C4 C5 P1 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 P2 123.8(3) . . ?
C12 C7 P2 117.5(2) . . ?
C12 C7 C8 118.6(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 P2 119.2(2) . . ?
C18 C13 P2 121.9(3) . . ?
C18 C13 C14 118.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.9(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.0(4) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 Ru1 71.09(17) . . ?
C20 C19 C24 119.4(3) . . ?
C20 C19 C25 122.9(3) . . ?
C24 C19 Ru1 71.83(16) . . ?
C24 C19 C25 117.6(3) . . ?
C25 C19 Ru1 131.1(2) . . ?
C19 C20 Ru1 72.89(17) . . ?
C19 C20 C21 120.0(3) . . ?
C19 C20 C26 120.7(3) . . ?
C21 C20 Ru1 70.50(18) . . ?
C21 C20 C26 119.2(3) . . ?
C26 C20 Ru1 130.9(2) . . ?
C20 C21 Ru1 72.18(17) . . ?
C20 C21 C27 119.5(3) . . ?
C22 C21 Ru1 71.33(17) . . ?
C22 C21 C20 119.8(3) . . ?
C22 C21 C27 120.4(3) . . ?
C27 C21 Ru1 134.0(2) . . ?
C21 C22 Ru1 71.80(17) . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 C28 120.4(3) . . ?
C23 C22 Ru1 73.37(17) . . ?
C23 C22 C28 119.0(3) . . ?
C28 C22 Ru1 132.6(2) . . ?
C22 C23 Ru1 69.73(16) . . ?
C22 C23 C29 120.7(3) . . ?
C24 C23 Ru1 72.37(16) . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 C29 119.9(3) . . ?
C29 C23 Ru1 132.8(2) . . ?
C19 C24 Ru1 71.60(16) . . ?
C19 C24 C30 119.2(3) . . ?
C23 C24 Ru1 71.84(16) . . ?
C23 C24 C19 121.1(3) . . ?
C23 C24 C30 119.7(3) . . ?
C30 C24 Ru1 129.2(2) . . ?
C19 C25 H25A 109.5 . . ?
C19 C25 H25B 109.5 . . ?
C19 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C28 H28A 109.5 . . ?
C22 C28 H28B 109.5 . . ?
C22 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P4 Ru2 Cl2 83.09(3) . . ?
P4 Ru2 P5 71.35(3) . . ?
P5 Ru2 Cl2 84.75(3) . . ?
C49 Ru2 Cl2 108.43(8) . . ?
C49 Ru2 P4 103.92(8) . . ?
C49 Ru2 P5 165.66(8) . . ?
C49 Ru2 C50 36.01(11) . . ?
C49 Ru2 C51 66.04(11) . . ?
C49 Ru2 C52 77.89(10) . . ?
C50 Ru2 Cl2 86.92(8) . . ?
C50 Ru2 P4 130.81(8) . . ?
C50 Ru2 P5 155.04(8) . . ?
C51 Ru2 Cl2 92.91(8) . . ?
C51 Ru2 P4 167.50(8) . . ?
C51 Ru2 P5 120.21(8) . . ?
C51 Ru2 C50 36.84(11) . . ?
C51 Ru2 C52 35.95(11) . . ?
C52 Ru2 Cl2 122.68(8) . . ?
C52 Ru2 P4 152.73(8) . . ?
C52 Ru2 P5 100.05(7) . . ?
C52 Ru2 C50 65.29(11) . . ?
C53 Ru2 Cl2 158.37(8) . . ?
C53 Ru2 P4 118.44(8) . . ?
C53 Ru2 P5 103.44(8) . . ?
C53 Ru2 C49 66.34(11) . . ?
C53 Ru2 C50 77.28(10) . . ?
C53 Ru2 C51 65.60(11) . . ?
C53 Ru2 C52 36.73(11) . . ?
C54 Ru2 Cl2 145.03(8) . . ?
C54 Ru2 P4 98.30(8) . . ?
C54 Ru2 P5 129.03(8) . . ?
C54 Ru2 C49 37.09(11) . . ?
C54 Ru2 C50 65.66(11) . . ?
C54 Ru2 C51 78.22(11) . . ?
C54 Ru2 C52 66.40(11) . . ?
C54 Ru2 C53 36.99(11) . . ?
Ru2 P4 P5 54.57(2) . . ?
O2 P4 Ru2 116.62(11) . . ?
O2 P4 P5 140.66(11) . . ?
O2 P4 C31 114.71(14) . . ?
O2 P4 C35 102.64(15) . . ?
C31 P4 Ru2 97.33(9) . . ?
C31 P4 P5 44.33(9) . . ?
C35 P4 Ru2 122.96(11) . . ?
C35 P4 P5 113.57(12) . . ?
C35 P4 C31 102.05(15) . . ?
Ru2 P5 P4 54.07(2) . . ?
C31 P5 Ru2 96.27(9) . . ?
C31 P5 P4 43.74(9) . . ?
C37 P5 Ru2 120.32(9) . . ?
C37 P5 P4 117.80(10) . . ?
C37 P5 C31 109.03(13) . . ?
C37 P5 C43 104.80(13) . . ?
C43 P5 Ru2 116.39(10) . . ?
C43 P5 P4 134.67(9) . . ?
C43 P5 C31 109.38(13) . . ?
P4 O2 H2 111(3) . . ?
P4 C31 P5 91.93(13) . . ?
P4 C31 H31 105(2) . . ?
P5 C31 H31 101(2) . . ?
C32 C31 P4 119.3(2) . . ?
C32 C31 P5 123.3(2) . . ?
C32 C31 H31 113(2) . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 C36 121.1(3) . . ?
C36 C32 C31 117.8(3) . . ?
C32 C33 H33 116.8 . . ?
C32 C33 C34 126.4(3) . . ?
C34 C33 H33 116.8 . . ?
C33 C34 H34 116.8 . . ?
C35 C34 C33 126.3(3) . . ?
C35 C34 H34 116.8 . . ?
P4 C35 H35 119.1 . . ?
C34 C35 P4 121.9(3) . . ?
C34 C35 H35 119.1 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P5 120.8(2) . . ?
C38 C37 C42 119.0(3) . . ?
C42 C37 P5 120.1(2) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.1(3) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 119.9(3) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.9 . . ?
C41 C42 C37 120.2(3) . . ?
C41 C42 H42 119.9 . . ?
C44 C43 P5 118.2(2) . . ?
C44 C43 C48 118.9(3) . . ?
C48 C43 P5 122.8(2) . . ?
C43 C44 H44 119.5 . . ?
C43 C44 C45 121.0(3) . . ?
C45 C44 H44 119.5 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(3) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.2(3) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.5(3) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 120.1 . . ?
C47 C48 C43 119.8(3) . . ?
C47 C48 H48 120.1 . . ?
C50 C49 Ru2 72.33(16) . . ?
C50 C49 C54 119.0(3) . . ?
C50 C49 C55 120.8(3) . . ?
C54 C49 Ru2 70.01(16) . . ?
C54 C49 C55 120.2(3) . . ?
C55 C49 Ru2 129.6(2) . . ?
C49 C50 Ru2 71.66(17) . . ?
C49 C50 C51 121.0(3) . . ?
C49 C50 C56 119.9(3) . . ?
C51 C50 Ru2 71.41(16) . . ?
C51 C50 C56 119.1(3) . . ?
C56 C50 Ru2 130.0(2) . . ?
C50 C51 Ru2 71.75(16) . . ?
C50 C51 C57 117.7(3) . . ?
C52 C51 Ru2 72.03(17) . . ?
C52 C51 C50 119.6(3) . . ?
C52 C51 C57 122.8(3) . . ?
C57 C51 Ru2 129.3(2) . . ?
C51 C52 Ru2 72.02(16) . . ?
C51 C52 C53 119.9(3) . . ?
C51 C52 C58 122.0(3) . . ?
C53 C52 Ru2 70.37(16) . . ?
C53 C52 C58 118.1(3) . . ?
C58 C52 Ru2 131.3(2) . . ?
C52 C53 Ru2 72.90(16) . . ?
C52 C53 C59 119.5(3) . . ?
C54 C53 Ru2 71.14(16) . . ?
C54 C53 C52 120.5(3) . . ?
C54 C53 C59 119.8(3) . . ?
C59 C53 Ru2 133.3(2) . . ?
C49 C54 Ru2 72.91(16) . . ?
C49 C54 C60 120.0(3) . . ?
C53 C54 Ru2 71.87(16) . . ?
C53 C54 C49 119.9(3) . . ?
C53 C54 C60 119.7(3) . . ?
C60 C54 Ru2 133.4(2) . . ?
C49 C55 H55A 109.5 . . ?
C49 C55 H55B 109.5 . . ?
C49 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C50 C56 H56A 109.5 . . ?
C50 C56 H56B 109.5 . . ?
C50 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 C58 H58A 109.5 . . ?
C52 C58 H58B 109.5 . . ?
C52 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C59 H59A 109.5 . . ?
C53 C59 H59B 109.5 . . ?
C53 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C54 C60 H60A 109.5 . . ?
C54 C60 H60B 109.5 . . ?
C54 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F1 P3 F2 91.6(2) . . ?
F1 P3 F3 90.1(2) . . ?
F1 P3 F4 92.0(2) . . ?
F1 P3 F5 89.63(16) . . ?
F1 P3 F6 179.11(19) . . ?
F2 P3 F3 90.5(2) . . ?
F2 P3 F4 89.9(2) . . ?
F2 P3 F6 89.01(19) . . ?
F4 P3 F3 177.8(2) . . ?
F4 P3 F6 88.68(16) . . ?
F5 P3 F2 178.7(2) . . ?
F5 P3 F3 88.88(16) . . ?
F5 P3 F4 90.62(16) . . ?
F5 P3 F6 89.80(15) . . ?
F6 P3 F3 89.21(18) . . ?
F7 P6 F8 88.1(2) . . ?
F7 P6 F9 87.75(17) . . ?
F8 P6 F9 89.73(16) . . ?
F10 P6 F7 91.96(19) . . ?
F10 P6 F8 90.49(16) . . ?
F10 P6 F9 179.63(19) . . ?
F11 P6 F7 88.6(2) . . ?
F11 P6 F8 176.7(2) . . ?
F11 P6 F9 90.13(17) . . ?
F11 P6 F10 89.63(16) . . ?
F12 P6 F7 177.4(2) . . ?
F12 P6 F8 92.6(3) . . ?
F12 P6 F9 89.81(17) . . ?
F12 P6 F10 90.48(19) . . ?
F12 P6 F11 90.7(3) . . ?

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
Ru1 P1 C1 P2 14.58(12) . . . . ?
Ru1 P1 C1 C2 143.1(2) . . . . ?
Ru1 P1 C5 C4 -117.7(3) . . . . ?
Ru1 P2 C1 P1 -14.27(12) . . . . ?
Ru1 P2 C1 C2 -140.6(3) . . . . ?
Ru1 P2 C7 C8 -145.1(2) . . . . ?
Ru1 P2 C7 C12 38.7(3) . . . . ?
Ru1 P2 C13 C14 54.0(3) . . . . ?
Ru1 P2 C13 C18 -124.4(3) . . . . ?
Ru1 C19 C20 C21 -54.5(2) . . . . ?
Ru1 C19 C20 C26 127.9(3) . . . . ?
Ru1 C19 C24 C23 54.2(2) . . . . ?
Ru1 C19 C24 C30 -125.3(3) . . . . ?
Ru1 C20 C21 C22 -55.2(3) . . . . ?
Ru1 C20 C21 C27 131.0(3) . . . . ?
Ru1 C21 C22 C23 -57.2(3) . . . . ?
Ru1 C21 C22 C28 129.3(3) . . . . ?
Ru1 C22 C23 C24 -54.7(2) . . . . ?
Ru1 C22 C23 C29 128.5(3) . . . . ?
Ru1 C23 C24 C19 -54.1(2) . . . . ?
Ru1 C23 C24 C30 125.4(3) . . . . ?
P1 P2 C1 C2 -126.3(3) . . . . ?
P1 P2 C7 C8 -80.6(3) . . . . ?
P1 P2 C7 C12 103.1(3) . . . . ?
P1 P2 C13 C14 -8.8(3) . . . . ?
P1 P2 C13 C18 172.8(2) . . . . ?
P1 C1 C2 C3 -15.0(5) . . . . ?
P1 C1 C2 C6 163.3(3) . . . . ?
P2 P1 C1 C2 128.5(3) . . . . ?
P2 P1 C5 C4 -55.7(3) . . . . ?
P2 C1 C2 C3 98.2(4) . . . . ?
P2 C1 C2 C6 -83.5(4) . . . . ?
P2 C7 C8 C9 -176.4(3) . . . . ?
P2 C7 C12 C11 175.8(3) . . . . ?
P2 C13 C14 C15 179.0(3) . . . . ?
P2 C13 C18 C17 -179.8(3) . . . . ?
O1 P1 C1 P2 138.26(15) . . . . ?
O1 P1 C1 C2 -93.2(3) . . . . ?
O1 P1 C5 C4 109.9(3) . . . . ?
C1 P1 C5 C4 -10.4(4) . . . . ?
C1 P2 C7 C8 -37.4(3) . . . . ?
C1 P2 C7 C12 146.3(3) . . . . ?
C1 P2 C13 C14 -55.2(3) . . . . ?
C1 P2 C13 C18 126.4(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C2 C3 C4 C5 8.6(7) . . . . ?
C3 C4 C5 P1 -1.2(6) . . . . ?
C5 P1 C1 P2 -110.60(15) . . . . ?
C5 P1 C1 C2 17.9(3) . . . . ?
C6 C2 C3 C4 -177.3(4) . . . . ?
C7 P2 C1 P1 -135.83(13) . . . . ?
C7 P2 C1 C2 97.9(3) . . . . ?
C7 P2 C13 C14 -171.6(3) . . . . ?
C7 P2 C13 C18 10.0(3) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 -0.7(6) . . . . ?
C10 C11 C12 C7 1.1(6) . . . . ?
C12 C7 C8 C9 -0.1(5) . . . . ?
C13 P2 C1 P1 112.35(15) . . . . ?
C13 P2 C1 C2 -14.0(3) . . . . ?
C13 P2 C7 C8 77.7(3) . . . . ?
C13 P2 C7 C12 -98.6(3) . . . . ?
C13 C14 C15 C16 1.1(5) . . . . ?
C14 C13 C18 C17 1.8(5) . . . . ?
C14 C15 C16 C17 1.2(6) . . . . ?
C15 C16 C17 C18 -2.0(6) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C18 C13 C14 C15 -2.6(5) . . . . ?
C19 C20 C21 Ru1 55.6(2) . . . . ?
C19 C20 C21 C22 0.4(4) . . . . ?
C19 C20 C21 C27 -173.4(3) . . . . ?
C20 C19 C24 Ru1 -54.8(2) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C20 C19 C24 C30 179.9(3) . . . . ?
C20 C21 C22 Ru1 55.6(2) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C20 C21 C22 C28 -175.1(3) . . . . ?
C21 C22 C23 Ru1 56.5(2) . . . . ?
C21 C22 C23 C24 1.8(4) . . . . ?
C21 C22 C23 C29 -175.0(3) . . . . ?
C22 C23 C24 Ru1 53.5(2) . . . . ?
C22 C23 C24 C19 -0.7(4) . . . . ?
C22 C23 C24 C30 178.9(3) . . . . ?
C24 C19 C20 Ru1 55.1(2) . . . . ?
C24 C19 C20 C21 0.7(4) . . . . ?
C24 C19 C20 C26 -177.0(3) . . . . ?
C25 C19 C20 Ru1 -127.3(3) . . . . ?
C25 C19 C20 C21 178.2(3) . . . . ?
C25 C19 C20 C26 0.6(4) . . . . ?
C25 C19 C24 Ru1 127.5(3) . . . . ?
C25 C19 C24 C23 -178.2(3) . . . . ?
C25 C19 C24 C30 2.2(4) . . . . ?
C26 C20 C21 Ru1 -126.7(3) . . . . ?
C26 C20 C21 C22 178.1(3) . . . . ?
C26 C20 C21 C27 4.3(4) . . . . ?
C27 C21 C22 Ru1 -130.7(3) . . . . ?
C27 C21 C22 C23 172.1(3) . . . . ?
C27 C21 C22 C28 -1.3(5) . . . . ?
C28 C22 C23 Ru1 -130.0(3) . . . . ?
C28 C22 C23 C24 175.3(3) . . . . ?
C28 C22 C23 C29 -1.5(5) . . . . ?
C29 C23 C24 Ru1 -129.7(3) . . . . ?
C29 C23 C24 C19 176.1(3) . . . . ?
C29 C23 C24 C30 -4.3(4) . . . . ?
Ru2 P4 C31 P5 14.54(11) . . . . ?
Ru2 P4 C31 C32 145.0(2) . . . . ?
Ru2 P4 C35 C34 -119.8(3) . . . . ?
Ru2 P5 C31 P4 -14.42(11) . . . . ?
Ru2 P5 C31 C32 -141.9(2) . . . . ?
Ru2 P5 C37 C38 -114.0(2) . . . . ?
Ru2 P5 C37 C42 60.8(3) . . . . ?
Ru2 P5 C43 C44 34.9(3) . . . . ?
Ru2 P5 C43 C48 -145.0(2) . . . . ?
Ru2 C49 C50 C51 -53.7(2) . . . . ?
Ru2 C49 C50 C56 126.2(3) . . . . ?
Ru2 C49 C54 C53 56.4(2) . . . . ?
Ru2 C49 C54 C60 -130.7(3) . . . . ?
Ru2 C50 C51 C52 -55.9(2) . . . . ?
Ru2 C50 C51 C57 125.4(3) . . . . ?
Ru2 C51 C52 C53 -53.6(2) . . . . ?
Ru2 C51 C52 C58 128.0(3) . . . . ?
Ru2 C52 C53 C54 -55.0(2) . . . . ?
Ru2 C52 C53 C59 130.5(3) . . . . ?
Ru2 C53 C54 C49 -56.9(2) . . . . ?
Ru2 C53 C54 C60 130.2(3) . . . . ?
P4 P5 C31 C32 -127.5(3) . . . . ?
P4 P5 C37 C38 -176.6(2) . . . . ?
P4 P5 C37 C42 -1.8(3) . . . . ?
P4 P5 C43 C44 99.4(2) . . . . ?
P4 P5 C43 C48 -80.5(3) . . . . ?
P4 C31 C32 C33 -14.8(4) . . . . ?
P4 C31 C32 C36 162.2(3) . . . . ?
P5 P4 C31 C32 130.5(3) . . . . ?
P5 P4 C35 C34 -57.9(3) . . . . ?
P5 C31 C32 C33 99.7(3) . . . . ?
P5 C31 C32 C36 -83.3(4) . . . . ?
P5 C37 C38 C39 176.9(2) . . . . ?
P5 C37 C42 C41 -177.6(2) . . . . ?
P5 C43 C44 C45 -179.6(3) . . . . ?
P5 C43 C48 C47 178.9(3) . . . . ?
O2 P4 C31 P5 138.35(14) . . . . ?
O2 P4 C31 C32 -91.1(3) . . . . ?
O2 P4 C35 C34 106.3(3) . . . . ?
C31 P4 C35 C34 -12.7(3) . . . . ?
C31 P5 C37 C38 136.4(2) . . . . ?
C31 P5 C37 C42 -48.8(3) . . . . ?
C31 P5 C43 C44 142.6(2) . . . . ?
C31 P5 C43 C48 -37.3(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C32 C33 C34 C35 7.7(6) . . . . ?
C33 C34 C35 P4 1.3(5) . . . . ?
C35 P4 C31 P5 -111.50(14) . . . . ?
C35 P4 C31 C32 19.0(3) . . . . ?
C36 C32 C33 C34 -176.6(3) . . . . ?
C37 P5 C31 P4 110.68(13) . . . . ?
C37 P5 C31 C32 -16.8(3) . . . . ?
C37 P5 C43 C44 -100.6(2) . . . . ?
C37 P5 C43 C48 79.5(3) . . . . ?
C37 C38 C39 C40 0.1(5) . . . . ?
C38 C37 C42 C41 -2.6(4) . . . . ?
C38 C39 C40 C41 -1.6(5) . . . . ?
C39 C40 C41 C42 1.0(5) . . . . ?
C40 C41 C42 C37 1.1(5) . . . . ?
C42 C37 C38 C39 2.0(5) . . . . ?
C43 P5 C31 P4 -135.26(12) . . . . ?
C43 P5 C31 C32 97.2(3) . . . . ?
C43 P5 C37 C38 19.4(3) . . . . ?
C43 P5 C37 C42 -165.8(2) . . . . ?
C43 C44 C45 C46 0.8(5) . . . . ?
C44 C43 C48 C47 -1.0(5) . . . . ?
C44 C45 C46 C47 -1.1(5) . . . . ?
C45 C46 C47 C48 0.4(5) . . . . ?
C46 C47 C48 C43 0.7(5) . . . . ?
C48 C43 C44 C45 0.3(5) . . . . ?
C49 C50 C51 Ru2 53.8(2) . . . . ?
C49 C50 C51 C52 -2.1(4) . . . . ?
C49 C50 C51 C57 179.3(3) . . . . ?
C50 C49 C54 Ru2 -55.2(2) . . . . ?
C50 C49 C54 C53 1.3(4) . . . . ?
C50 C49 C54 C60 174.1(3) . . . . ?
C50 C51 C52 Ru2 55.8(2) . . . . ?
C50 C51 C52 C53 2.2(4) . . . . ?
C50 C51 C52 C58 -176.2(3) . . . . ?
C51 C52 C53 Ru2 54.4(2) . . . . ?
C51 C52 C53 C54 -0.6(4) . . . . ?
C51 C52 C53 C59 -175.1(3) . . . . ?
C52 C53 C54 Ru2 55.8(2) . . . . ?
C52 C53 C54 C49 -1.1(4) . . . . ?
C52 C53 C54 C60 -174.0(3) . . . . ?
C54 C49 C50 Ru2 54.1(2) . . . . ?
C54 C49 C50 C51 0.3(4) . . . . ?
C54 C49 C50 C56 -179.8(3) . . . . ?
C55 C49 C50 Ru2 -126.1(3) . . . . ?
C55 C49 C50 C51 -179.9(3) . . . . ?
C55 C49 C50 C56 0.0(4) . . . . ?
C55 C49 C54 Ru2 125.0(3) . . . . ?
C55 C49 C54 C53 -178.5(3) . . . . ?
C55 C49 C54 C60 -5.7(4) . . . . ?
C56 C50 C51 Ru2 -126.1(3) . . . . ?
C56 C50 C51 C52 178.0(3) . . . . ?
C56 C50 C51 C57 -0.6(4) . . . . ?
C57 C51 C52 Ru2 -125.6(3) . . . . ?
C57 C51 C52 C53 -179.2(3) . . . . ?
C57 C51 C52 C58 2.4(4) . . . . ?
C58 C52 C53 Ru2 -127.2(3) . . . . ?
C58 C52 C53 C54 177.8(3) . . . . ?
C58 C52 C53 C59 3.4(4) . . . . ?
C59 C53 C54 Ru2 -129.7(3) . . . . ?
C59 C53 C54 C49 173.3(3) . . . . ?
C59 C53 C54 C60 0.5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
