# 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 2017

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1534352'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H31 Cl2 O3 P Ru'
_chemical_formula_weight         630.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.7510(3)
_cell_length_b                   16.2442(5)
_cell_length_c                   17.3619(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.538(2)
_cell_angle_gamma                90
_cell_volume                     2703.69(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9901
_cell_measurement_theta_min      2.238
_cell_measurement_theta_max      26.493

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.866
_shelx_estimated_absorpt_T_min   0.881
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6112
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.0928 (selected reflections only, before parameter refinement)
 R(int) =  0.0621 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CMOS area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43361
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.731
_diffrn_reflns_theta_max         26.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5620
_reflns_number_gt                4683
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0369P)²+4.4992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5620
_refine_ls_number_parameters     334
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.67141(2) 0.29844(2) 0.16483(2) 0.01364(8) Uani 1 1 d . . . . .
C1 C 0.8177(3) 0.19829(19) 0.14570(18) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.8816(3) 0.2757(2) 0.13541(18) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.9658 0.2923 0.1743 0.025 Uiso 1 1 calc R U . . .
C3 C 0.8136(3) 0.33557(19) 0.08412(18) 0.0203(6) Uani 1 1 d . . . . .
H3 H 0.8516 0.3929 0.0871 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6779(3) 0.32001(19) 0.03843(18) 0.0188(6) Uani 1 1 d . . . . .
C5 C 0.6156(3) 0.24313(18) 0.04676(17) 0.0176(6) Uani 1 1 d . . . . .
H5 H 0.5149 0.2351 0.0235 0.021 Uiso 1 1 calc R U . . .
C6 C 0.6841(3) 0.18355(19) 0.10088(18) 0.0189(6) Uani 1 1 d . . . . .
H6 H 0.6301 0.1347 0.1137 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8938(4) 0.1352(2) 0.2017(2) 0.0259(7) Uani 1 1 d . . . . .
H7A H 0.9844 0.1574 0.2268 0.039 Uiso 1 1 calc R U . . .
H7B H 0.8383 0.1221 0.2417 0.039 Uiso 1 1 calc R U . . .
H7C H 0.9082 0.0851 0.1727 0.039 Uiso 1 1 calc R U . . .
C8 C 0.6101(3) 0.38655(19) -0.01747(18) 0.0204(6) Uani 1 1 d . . . . .
H8 H 0.6144 0.4393 0.0126 0.025 Uiso 1 1 calc R U . . .
C9 C 0.6959(4) 0.3979(2) -0.0828(2) 0.0324(8) Uani 1 1 d . . . . .
H9A H 0.7936 0.4086 -0.0593 0.049 Uiso 1 1 calc R U . . .
H9B H 0.6901 0.3478 -0.1146 0.049 Uiso 1 1 calc R U . . .
H9C H 0.6588 0.4446 -0.1159 0.049 Uiso 1 1 calc R U . . .
C10 C 0.4579(4) 0.3698(2) -0.0520(2) 0.0319(8) Uani 1 1 d . . . . .
H10A H 0.4210 0.4149 -0.0873 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4505 0.3180 -0.0814 0.048 Uiso 1 1 calc R U . . .
H10C H 0.4042 0.3658 -0.0097 0.048 Uiso 1 1 calc R U . . .
P1 P 0.45922(7) 0.26120(5) 0.20286(4) 0.01310(15) Uani 1 1 d . . . . .
C101 C 0.3901(3) 0.31753(17) 0.27966(16) 0.0141(6) Uani 1 1 d . . . . .
C102 C 0.4694(3) 0.37460(18) 0.32911(17) 0.0172(6) Uani 1 1 d . . . . .
H102 H 0.5614 0.3875 0.3223 0.021 Uiso 1 1 calc R U . . .
C103 C 0.4136(3) 0.41272(18) 0.38847(17) 0.0177(6) Uani 1 1 d . . . . .
H103 H 0.4683 0.4509 0.4225 0.021 Uiso 1 1 calc R U . . .
C104 C 0.2787(3) 0.39501(18) 0.39789(16) 0.0160(6) Uani 1 1 d . . . . .
C105 C 0.1976(3) 0.33953(18) 0.34828(17) 0.0184(6) Uani 1 1 d . . . . .
H105 H 0.1044 0.3285 0.3541 0.022 Uiso 1 1 calc R U . . .
C106 C 0.2538(3) 0.30027(18) 0.29020(17) 0.0175(6) Uani 1 1 d . . . . .
H106 H 0.1993 0.2612 0.2572 0.021 Uiso 1 1 calc R U . . .
C107 C 0.2150(3) 0.43675(18) 0.45930(17) 0.0187(6) Uani 1 1 d . . . . .
C108 C 0.3153(3) 0.27014(19) 0.11950(16) 0.0161(6) Uani 1 1 d . . . . .
C109 C 0.2468(3) 0.3451(2) 0.10434(18) 0.0200(6) Uani 1 1 d . . . . .
H109 H 0.2690 0.3897 0.1398 0.024 Uiso 1 1 calc R U . . .
C110 C 0.1455(3) 0.3547(2) 0.03705(19) 0.0272(7) Uani 1 1 d . . . . .
H110 H 0.0978 0.4058 0.0272 0.033 Uiso 1 1 calc R U . . .
C111 C 0.1137(4) 0.2905(2) -0.0156(2) 0.0320(8) Uani 1 1 d . . . . .
H111 H 0.0444 0.2973 -0.0613 0.038 Uiso 1 1 calc R U . . .
C112 C 0.1833(4) 0.2165(2) -0.0011(2) 0.0308(8) Uani 1 1 d . . . . .
H112 H 0.1620 0.1725 -0.0373 0.037 Uiso 1 1 calc R U . . .
C113 C 0.2838(3) 0.2056(2) 0.06560(18) 0.0225(7) Uani 1 1 d . . . . .
H113 H 0.3313 0.1545 0.0748 0.027 Uiso 1 1 calc R U . . .
C114 C 0.4531(3) 0.15493(17) 0.23753(17) 0.0158(6) Uani 1 1 d . . . . .
C115 C 0.3294(3) 0.10853(19) 0.22748(17) 0.0186(6) Uani 1 1 d . . . . .
H115 H 0.2446 0.1316 0.2004 0.022 Uiso 1 1 calc R U . . .
C116 C 0.3312(3) 0.02934(19) 0.25698(18) 0.0215(6) Uani 1 1 d . . . . .
H116 H 0.2473 -0.0017 0.2506 0.026 Uiso 1 1 calc R U . . .
C117 C 0.4550(3) -0.0050(2) 0.29583(19) 0.0234(7) Uani 1 1 d . . . . .
H117 H 0.4561 -0.0599 0.3147 0.028 Uiso 1 1 calc R U . . .
C118 C 0.5769(3) 0.0407(2) 0.3072(2) 0.0255(7) Uani 1 1 d . . . . .
H118 H 0.6612 0.0174 0.3346 0.031 Uiso 1 1 calc R U . . .
C119 C 0.5757(3) 0.12078(19) 0.27850(18) 0.0199(6) Uani 1 1 d . . . . .
H119 H 0.6592 0.1523 0.2870 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.58665(8) 0.43657(4) 0.17386(4) 0.02048(16) Uani 1 1 d . . . . .
Cl2 Cl 0.78542(7) 0.30414(5) 0.30060(4) 0.01995(16) Uani 1 1 d . . . . .
O1 O 0.3043(2) 0.47753(15) 0.51193(14) 0.0272(5) Uani 1 1 d D . . . .
H1 H 0.255(4) 0.497(2) 0.540(2) 0.041 Uiso 1 1 d D U . . .
O2 O 0.0913(2) 0.43218(14) 0.46173(13) 0.0245(5) Uani 1 1 d . . . . .
O3 O 0.8318(3) 0.47632(15) 0.38165(14) 0.0264(5) Uani 1 1 d D . . . .
H32 H 0.910(3) 0.463(2) 0.406(2) 0.040 Uiso 1 1 d D U . . .
H31 H 0.804(4) 0.4380(19) 0.353(2) 0.040 Uiso 1 1 d D U . . .


_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 C6 2.187(3) . ?
Ru1 C5 2.213(3) . ?
Ru1 C3 2.228(3) . ?
Ru1 C1 2.228(3) . ?
Ru1 C2 2.232(3) . ?
Ru1 C4 2.235(3) . ?
Ru1 P1 2.3627(8) . ?
Ru1 Cl1 2.4061(7) . ?
Ru1 Cl2 2.4170(7) . ?
C1 C6 1.411(4) . ?
C1 C2 1.428(4) . ?
C1 C7 1.511(4) . ?
C2 C3 1.401(4) . ?
C2 H2 1.0000 . ?
C3 C4 1.436(4) . ?
C3 H3 1.0000 . ?
C4 C5 1.408(4) . ?
C4 C8 1.521(4) . ?
C5 C6 1.427(4) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C10 1.520(5) . ?
C8 C9 1.539(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
P1 C108 1.828(3) . ?
P1 C114 1.833(3) . ?
P1 C101 1.844(3) . ?
C101 C102 1.397(4) . ?
C101 C106 1.402(4) . ?
C102 C103 1.395(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.385(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.389(4) . ?
C104 C107 1.492(4) . ?
C105 C106 1.388(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 O2 1.217(4) . ?
C107 O1 1.320(4) . ?
C108 C109 1.391(4) . ?
C108 C113 1.401(4) . ?
C109 C110 1.394(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.384(5) . ?
C110 H110 0.9500 . ?
C111 C112 1.381(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.384(5) . ?
C112 H112 0.9500 . ?
C113 H113 0.9500 . ?
C114 C119 1.390(4) . ?
C114 C115 1.406(4) . ?
C115 C116 1.383(4) . ?
C115 H115 0.9500 . ?
C116 C117 1.388(5) . ?
C116 H116 0.9500 . ?
C117 C118 1.384(5) . ?
C117 H117 0.9500 . ?
C118 C119 1.392(4) . ?
C118 H118 0.9500 . ?
C119 H119 0.9500 . ?
O1 H1 0.815(19) . ?
O3 H32 0.828(19) . ?
O3 H31 0.814(19) . ?

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
C6 Ru1 C5 37.84(11) . . ?
C6 Ru1 C3 79.17(11) . . ?
C5 Ru1 C3 66.62(11) . . ?
C6 Ru1 C1 37.25(11) . . ?
C5 Ru1 C1 67.74(11) . . ?
C3 Ru1 C1 67.33(11) . . ?
C6 Ru1 C2 66.58(12) . . ?
C5 Ru1 C2 78.53(11) . . ?
C3 Ru1 C2 36.63(11) . . ?
C1 Ru1 C2 37.35(11) . . ?
C6 Ru1 C4 67.71(11) . . ?
C5 Ru1 C4 36.90(11) . . ?
C3 Ru1 C4 37.54(11) . . ?
C1 Ru1 C4 80.46(11) . . ?
C2 Ru1 C4 66.99(11) . . ?
C6 Ru1 P1 93.27(8) . . ?
C5 Ru1 P1 94.32(8) . . ?
C3 Ru1 P1 157.36(8) . . ?
C1 Ru1 P1 118.16(8) . . ?
C2 Ru1 P1 155.40(9) . . ?
C4 Ru1 P1 119.87(8) . . ?
C6 Ru1 Cl1 151.76(8) . . ?
C5 Ru1 Cl1 114.19(8) . . ?
C3 Ru1 Cl1 92.83(8) . . ?
C1 Ru1 Cl1 158.03(8) . . ?
C2 Ru1 Cl1 120.69(8) . . ?
C4 Ru1 Cl1 89.40(8) . . ?
P1 Ru1 Cl1 83.79(3) . . ?
C6 Ru1 Cl2 117.98(8) . . ?
C5 Ru1 Cl2 155.53(8) . . ?
C3 Ru1 Cl2 112.02(8) . . ?
C1 Ru1 Cl2 88.88(8) . . ?
C2 Ru1 Cl2 87.23(8) . . ?
C4 Ru1 Cl2 149.45(8) . . ?
P1 Ru1 Cl2 90.42(3) . . ?
Cl1 Ru1 Cl2 90.17(3) . . ?
C6 C1 C2 117.4(3) . . ?
C6 C1 C7 122.3(3) . . ?
C2 C1 C7 120.3(3) . . ?
C6 C1 Ru1 69.77(17) . . ?
C2 C1 Ru1 71.45(17) . . ?
C7 C1 Ru1 130.7(2) . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 Ru1 71.53(17) . . ?
C1 C2 Ru1 71.21(17) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
Ru1 C2 H2 118.4 . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 Ru1 71.85(17) . . ?
C4 C3 Ru1 71.50(17) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
Ru1 C3 H3 119.2 . . ?
C5 C4 C3 118.1(3) . . ?
C5 C4 C8 123.4(3) . . ?
C3 C4 C8 118.5(3) . . ?
C5 C4 Ru1 70.71(17) . . ?
C3 C4 Ru1 70.96(17) . . ?
C8 C4 Ru1 130.6(2) . . ?
C4 C5 C6 120.7(3) . . ?
C4 C5 Ru1 72.39(17) . . ?
C6 C5 Ru1 70.08(17) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
Ru1 C5 H5 119.0 . . ?
C1 C6 C5 121.5(3) . . ?
C1 C6 Ru1 72.98(17) . . ?
C5 C6 Ru1 72.08(17) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
Ru1 C6 H6 118.9 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C10 C8 C4 113.8(3) . . ?
C10 C8 C9 110.7(3) . . ?
C4 C8 C9 108.9(3) . . ?
C10 C8 H8 107.7 . . ?
C4 C8 H8 107.7 . . ?
C9 C8 H8 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C108 P1 C114 105.58(14) . . ?
C108 P1 C101 101.77(13) . . ?
C114 P1 C101 101.06(13) . . ?
C108 P1 Ru1 110.05(9) . . ?
C114 P1 Ru1 114.56(10) . . ?
C101 P1 Ru1 122.00(10) . . ?
C102 C101 C106 118.9(3) . . ?
C102 C101 P1 122.6(2) . . ?
C106 C101 P1 118.4(2) . . ?
C103 C102 C101 120.1(3) . . ?
C103 C102 H102 119.9 . . ?
C101 C102 H102 119.9 . . ?
C104 C103 C102 120.1(3) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 120.4(3) . . ?
C103 C104 C107 121.3(3) . . ?
C105 C104 C107 118.3(3) . . ?
C106 C105 C104 119.6(3) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C105 C106 C101 120.8(3) . . ?
C105 C106 H106 119.6 . . ?
C101 C106 H106 119.6 . . ?
O2 C107 O1 122.7(3) . . ?
O2 C107 C104 122.8(3) . . ?
O1 C107 C104 114.5(3) . . ?
C109 C108 C113 119.3(3) . . ?
C109 C108 P1 119.5(2) . . ?
C113 C108 P1 120.8(2) . . ?
C108 C109 C110 119.9(3) . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.5(3) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C112 C111 C110 119.5(3) . . ?
C112 C111 H111 120.2 . . ?
C110 C111 H111 120.2 . . ?
C111 C112 C113 120.9(3) . . ?
C111 C112 H112 119.6 . . ?
C113 C112 H112 119.6 . . ?
C112 C113 C108 119.9(3) . . ?
C112 C113 H113 120.1 . . ?
C108 C113 H113 120.1 . . ?
C119 C114 C115 119.2(3) . . ?
C119 C114 P1 117.9(2) . . ?
C115 C114 P1 122.9(2) . . ?
C116 C115 C114 120.0(3) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C117 120.3(3) . . ?
C115 C116 H116 119.9 . . ?
C117 C116 H116 119.9 . . ?
C118 C117 C116 120.1(3) . . ?
C118 C117 H117 119.9 . . ?
C116 C117 H117 119.9 . . ?
C117 C118 C119 119.9(3) . . ?
C117 C118 H118 120.0 . . ?
C119 C118 H118 120.0 . . ?
C114 C119 C118 120.4(3) . . ?
C114 C119 H119 119.8 . . ?
C118 C119 H119 119.8 . . ?
C107 O1 H1 103(3) . . ?
H32 O3 H31 107(4) . . ?

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
C6 C1 C2 C3 1.3(4) . . . . ?
C7 C1 C2 C3 -179.9(3) . . . . ?
Ru1 C1 C2 C3 -52.9(3) . . . . ?
C6 C1 C2 Ru1 54.2(2) . . . . ?
C7 C1 C2 Ru1 -126.9(3) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
Ru1 C2 C3 C4 -54.4(3) . . . . ?
C1 C2 C3 Ru1 52.8(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
Ru1 C3 C4 C5 -54.5(2) . . . . ?
C2 C3 C4 C8 -178.9(3) . . . . ?
Ru1 C3 C4 C8 126.6(3) . . . . ?
C2 C3 C4 Ru1 54.5(3) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C8 C4 C5 C6 -179.4(3) . . . . ?
Ru1 C4 C5 C6 -52.8(2) . . . . ?
C3 C4 C5 Ru1 54.7(2) . . . . ?
C8 C4 C5 Ru1 -126.5(3) . . . . ?
C2 C1 C6 C5 0.6(4) . . . . ?
C7 C1 C6 C5 -178.3(3) . . . . ?
Ru1 C1 C6 C5 55.6(2) . . . . ?
C2 C1 C6 Ru1 -55.0(2) . . . . ?
C7 C1 C6 Ru1 126.1(3) . . . . ?
C4 C5 C6 C1 -2.2(4) . . . . ?
Ru1 C5 C6 C1 -56.0(3) . . . . ?
C4 C5 C6 Ru1 53.9(2) . . . . ?
C5 C4 C8 C10 11.2(4) . . . . ?
C3 C4 C8 C10 -170.0(3) . . . . ?
Ru1 C4 C8 C10 -81.4(4) . . . . ?
C5 C4 C8 C9 -112.9(3) . . . . ?
C3 C4 C8 C9 65.9(4) . . . . ?
Ru1 C4 C8 C9 154.6(2) . . . . ?
C108 P1 C101 C102 -134.9(2) . . . . ?
C114 P1 C101 C102 116.4(3) . . . . ?
Ru1 P1 C101 C102 -12.0(3) . . . . ?
C108 P1 C101 C106 47.1(3) . . . . ?
C114 P1 C101 C106 -61.6(3) . . . . ?
Ru1 P1 C101 C106 170.00(19) . . . . ?
C106 C101 C102 C103 0.8(4) . . . . ?
P1 C101 C102 C103 -177.2(2) . . . . ?
C101 C102 C103 C104 -0.9(4) . . . . ?
C102 C103 C104 C105 -0.2(4) . . . . ?
C102 C103 C104 C107 -178.1(3) . . . . ?
C103 C104 C105 C106 1.6(4) . . . . ?
C107 C104 C105 C106 179.5(3) . . . . ?
C104 C105 C106 C101 -1.7(5) . . . . ?
C102 C101 C106 C105 0.5(4) . . . . ?
P1 C101 C106 C105 178.6(2) . . . . ?
C103 C104 C107 O2 168.6(3) . . . . ?
C105 C104 C107 O2 -9.3(4) . . . . ?
C103 C104 C107 O1 -12.9(4) . . . . ?
C105 C104 C107 O1 169.2(3) . . . . ?
C114 P1 C108 C109 148.0(2) . . . . ?
C101 P1 C108 C109 42.9(3) . . . . ?
Ru1 P1 C108 C109 -87.8(2) . . . . ?
C114 P1 C108 C113 -39.4(3) . . . . ?
C101 P1 C108 C113 -144.6(2) . . . . ?
Ru1 P1 C108 C113 84.7(2) . . . . ?
C113 C108 C109 C110 1.6(4) . . . . ?
P1 C108 C109 C110 174.3(2) . . . . ?
C108 C109 C110 C111 -0.9(5) . . . . ?
C109 C110 C111 C112 -0.1(5) . . . . ?
C110 C111 C112 C113 0.4(5) . . . . ?
C111 C112 C113 C108 0.3(5) . . . . ?
C109 C108 C113 C112 -1.3(5) . . . . ?
P1 C108 C113 C112 -173.8(3) . . . . ?
C108 P1 C114 C119 155.5(2) . . . . ?
C101 P1 C114 C119 -98.8(2) . . . . ?
Ru1 P1 C114 C119 34.3(3) . . . . ?
C108 P1 C114 C115 -27.4(3) . . . . ?
C101 P1 C114 C115 78.3(3) . . . . ?
Ru1 P1 C114 C115 -148.6(2) . . . . ?
C119 C114 C115 C116 -1.2(4) . . . . ?
P1 C114 C115 C116 -178.2(2) . . . . ?
C114 C115 C116 C117 -0.7(5) . . . . ?
C115 C116 C117 C118 1.8(5) . . . . ?
C116 C117 C118 C119 -1.0(5) . . . . ?
C115 C114 C119 C118 1.9(5) . . . . ?
P1 C114 C119 C118 179.1(2) . . . . ?
C117 C118 C119 C114 -0.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.815(19) 1.78(2) 2.576(3) 166(4) 3_666
O3 H32 O2 0.828(19) 1.922(19) 2.750(3) 179(4) 1_655
O3 H31 Cl2 0.814(19) 2.35(2) 3.127(2) 160(4) .

_refine_diff_density_max         0.717
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.091

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

data_2
_database_code_depnum_ccdc_archive 'CCDC 1534353'
_audit_update_record             
;
2017-02-23 deposited with the CCDC.
2017-10-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H28 Cl O2 P Ru'
_chemical_formula_weight         576.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   15.373(2)
_cell_length_b                   13.900(2)
_cell_length_c                   23.827(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.239(4)
_cell_angle_gamma                90
_cell_volume                     5077.5(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.255
_cell_measurement_theta_max      28.730

_exptl_crystal_description       plate
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_F_000             2352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.810
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.5688
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
; 
 Data were corrected for Lorentz polarization and absorption
 effects (empirical absorption correction SADABS).
 R(int) =  0.1279 (selected reflections only, before parameter refinement)
 R(int) =  0.0791 (selected reflections only, after parameter refinement)
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42443
_diffrn_reflns_av_unetI/netI     0.0862
_diffrn_reflns_av_R_equivalents  0.1154
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.328
_diffrn_reflns_theta_max         25.100
_diffrn_reflns_theta_full        25.100
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9036
_reflns_number_gt                6868
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'APEX3 (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEPIII (Johnson, 1996)'
_computing_publication_material  'XCIF 2014/2 (Bruker AXS, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0399P)²+40.9524P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9036
_refine_ls_number_parameters     619
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.05966(4) 0.64035(4) 0.41901(2) 0.00854(15) Uani 1 1 d . . . . .
Cl1 Cl -0.06730(12) 0.55292(12) 0.38074(7) 0.0139(4) Uani 1 1 d . . . . .
P1 P 0.01040(12) 0.77063(13) 0.36495(7) 0.0094(4) Uani 1 1 d . . . . .
O1 O -0.0212(3) 0.7033(4) 0.4759(2) 0.0166(12) Uani 1 1 d . . . . .
O2 O -0.1452(4) 0.7230(4) 0.5150(2) 0.0210(13) Uani 1 1 d . . . . .
C1 C 0.1563(5) 0.5417(5) 0.3849(3) 0.0148(16) Uani 1 1 d . . . . .
C2 C 0.1887(4) 0.6365(5) 0.3864(3) 0.0125(15) Uani 1 1 d . U . . .
H2 H 0.1984 0.6702 0.3504 0.015 Uiso 1 1 calc R U . . .
C3 C 0.1949(4) 0.6885(6) 0.4370(3) 0.0155(17) Uani 1 1 d . . . . .
H3 H 0.2077 0.7590 0.4356 0.019 Uiso 1 1 calc R U . . .
C4 C 0.1636(5) 0.6500(6) 0.4868(3) 0.0170(17) Uani 1 1 d . . . . .
C5 C 0.1331(5) 0.5504(6) 0.4855(3) 0.0194(18) Uani 1 1 d . . . . .
H5 H 0.1015 0.5254 0.5177 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1301(5) 0.4988(5) 0.4362(3) 0.0145(17) Uani 1 1 d . . . . .
H6 H 0.0955 0.4378 0.4337 0.017 Uiso 1 1 calc R U . . .
C7 C 0.1506(5) 0.4834(6) 0.3310(3) 0.0207(18) Uani 1 1 d . . . . .
H7A H 0.1590 0.5260 0.2990 0.031 Uiso 1 1 calc R U . . .
H7B H 0.0931 0.4528 0.3258 0.031 Uiso 1 1 calc R U . . .
H7C H 0.1960 0.4338 0.3332 0.031 Uiso 1 1 calc R U . . .
C8 C 0.1625(5) 0.7055(6) 0.5416(3) 0.0233(19) Uani 1 1 d . . . . .
H8 H 0.1057 0.6921 0.5580 0.028 Uiso 1 1 calc R U . . .
C9 C 0.1706(7) 0.8146(6) 0.5348(3) 0.034(2) Uani 1 1 d . . . . .
H9A H 0.2292 0.8305 0.5241 0.052 Uiso 1 1 calc R U . . .
H9B H 0.1605 0.8462 0.5706 0.052 Uiso 1 1 calc R U . . .
H9C H 0.1272 0.8370 0.5056 0.052 Uiso 1 1 calc R U . . .
C10 C 0.2368(7) 0.6650(8) 0.5827(4) 0.045(3) Uani 1 1 d . . . . .
H10A H 0.2293 0.5954 0.5867 0.068 Uiso 1 1 calc R U . . .
H10B H 0.2346 0.6959 0.6195 0.068 Uiso 1 1 calc R U . . .
H10C H 0.2933 0.6782 0.5678 0.068 Uiso 1 1 calc R U . . .
C11 C -0.1027(5) 0.7259(5) 0.4730(3) 0.0123(16) Uani 1 1 d . . . . .
C12 C -0.1489(5) 0.7661(5) 0.4186(3) 0.0115(16) Uani 1 1 d . . . . .
C13 C -0.2381(5) 0.7819(5) 0.4186(3) 0.0175(17) Uani 1 1 d . . . . .
H13 H -0.2673 0.7640 0.4507 0.021 Uiso 1 1 calc R U . . .
C14 C -0.2859(5) 0.8230(6) 0.3728(3) 0.0199(18) Uani 1 1 d . . . . .
H14 H -0.3466 0.8348 0.3742 0.024 Uiso 1 1 calc R U . . .
C15 C -0.2439(5) 0.8465(5) 0.3252(3) 0.0174(17) Uani 1 1 d . . . . .
H15 H -0.2759 0.8735 0.2934 0.021 Uiso 1 1 calc R U . . .
C16 C -0.1551(5) 0.8306(5) 0.3242(3) 0.0128(16) Uani 1 1 d . . . . .
H16 H -0.1263 0.8490 0.2919 0.015 Uiso 1 1 calc R U . . .
C17 C -0.1076(4) 0.7884(5) 0.3692(3) 0.0103(15) Uani 1 1 d . . . . .
C18 C 0.0577(5) 0.8870(5) 0.3871(3) 0.0122(16) Uani 1 1 d . . . . .
C19 C 0.1455(5) 0.9068(5) 0.3785(3) 0.0150(16) Uani 1 1 d . . . . .
H19 H 0.1782 0.8618 0.3587 0.018 Uiso 1 1 calc R U . . .
C20 C 0.1849(5) 0.9911(6) 0.3985(3) 0.0196(18) Uani 1 1 d . . . . .
H20 H 0.2443 1.0036 0.3926 0.024 Uiso 1 1 calc R U . . .
C21 C 0.1362(5) 1.0577(5) 0.4275(3) 0.0173(17) Uani 1 1 d . . . . .
H21 H 0.1625 1.1157 0.4413 0.021 Uiso 1 1 calc R U . . .
C22 C 0.0496(5) 1.0388(6) 0.4359(3) 0.0202(18) Uani 1 1 d . . . . .
H22 H 0.0168 1.0839 0.4555 0.024 Uiso 1 1 calc R U . . .
C23 C 0.0104(5) 0.9539(5) 0.4157(3) 0.0131(16) Uani 1 1 d . . . . .
H23 H -0.0491 0.9418 0.4216 0.016 Uiso 1 1 calc R U . . .
C24 C 0.0246(4) 0.7621(5) 0.2895(3) 0.0104(15) Uani 1 1 d . U . . .
C25 C 0.0400(5) 0.8407(6) 0.2560(3) 0.0192(18) Uani 1 1 d . . . . .
H25 H 0.0495 0.9023 0.2726 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0416(5) 0.8295(6) 0.1975(3) 0.0209(18) Uani 1 1 d . U . . .
H26 H 0.0544 0.8832 0.1749 0.025 Uiso 1 1 calc R U . . .
C27 C 0.0248(5) 0.7414(6) 0.1726(3) 0.0231(19) Uani 1 1 d . . . . .
H27 H 0.0240 0.7349 0.1329 0.028 Uiso 1 1 calc R U . . .
C28 C 0.0089(5) 0.6622(6) 0.2058(3) 0.0172(17) Uani 1 1 d . . . . .
H28 H -0.0026 0.6014 0.1887 0.021 Uiso 1 1 calc R U . . .
C29 C 0.0098(4) 0.6713(6) 0.2641(3) 0.0135(16) Uani 1 1 d . . . . .
H29 H 0.0004 0.6165 0.2866 0.016 Uiso 1 1 calc R U . . .
Ru2 Ru 0.57952(4) 0.53344(4) 0.24119(2) 0.00910(15) Uani 1 1 d . . . . .
Cl2 Cl 0.46534(12) 0.41293(13) 0.23555(7) 0.0137(4) Uani 1 1 d . . . . .
P2 P 0.50086(12) 0.59875(13) 0.16462(8) 0.0093(4) Uani 1 1 d . . . . .
O3 O 0.6408(3) 0.4546(3) 0.1805(2) 0.0142(11) Uani 1 1 d . . . . .
O4 O 0.6535(3) 0.3305(4) 0.1246(2) 0.0221(13) Uani 1 1 d . . . . .
C51 C 0.7059(5) 0.6007(6) 0.2703(3) 0.0169(17) Uani 1 1 d . U . . .
C52 C 0.6992(5) 0.5150(6) 0.3026(3) 0.0222(19) Uani 1 1 d . . . . .
H52 H 0.7404 0.4607 0.2971 0.027 Uiso 1 1 calc R U . . .
C53 C 0.6239(5) 0.4981(5) 0.3309(3) 0.0175(18) Uani 1 1 d . . . . .
H53 H 0.6134 0.4315 0.3449 0.021 Uiso 1 1 calc R U . . .
C54 C 0.5526(5) 0.5659(5) 0.3291(3) 0.0160(17) Uani 1 1 d . . . . .
C55 C 0.5627(5) 0.6535(6) 0.3000(3) 0.0179(17) Uani 1 1 d . . . . .
H55 H 0.5114 0.6975 0.2934 0.022 Uiso 1 1 calc R U . . .
C56 C 0.6377(5) 0.6692(5) 0.2704(3) 0.0131(16) Uani 1 1 d . U . . .
H56 H 0.6378 0.7243 0.2435 0.016 Uiso 1 1 calc R U . . .
C57 C 0.7879(5) 0.6182(7) 0.2409(4) 0.030(2) Uani 1 1 d . . . . .
H57A H 0.7803 0.6754 0.2170 0.044 Uiso 1 1 calc R U . . .
H57B H 0.7998 0.5623 0.2176 0.044 Uiso 1 1 calc R U . . .
H57C H 0.8369 0.6283 0.2690 0.044 Uiso 1 1 calc R U . . .
C58 C 0.4753(5) 0.5428(6) 0.3612(3) 0.0209(18) Uani 1 1 d . . . . .
H58 H 0.4684 0.4713 0.3611 0.025 Uiso 1 1 calc R U . . .
C59 C 0.4963(6) 0.5747(6) 0.4235(3) 0.027(2) Uani 1 1 d . . . . .
H59A H 0.5509 0.5446 0.4383 0.041 Uiso 1 1 calc R U . . .
H59B H 0.4488 0.5548 0.4462 0.041 Uiso 1 1 calc R U . . .
H59C H 0.5025 0.6449 0.4251 0.041 Uiso 1 1 calc R U . . .
C60 C 0.3892(5) 0.5856(6) 0.3376(4) 0.027(2) Uani 1 1 d . . . . .
H60A H 0.3906 0.6556 0.3425 0.041 Uiso 1 1 calc R U . . .
H60B H 0.3414 0.5586 0.3576 0.041 Uiso 1 1 calc R U . . .
H60C H 0.3801 0.5702 0.2975 0.041 Uiso 1 1 calc R U . . .
C61 C 0.6111(5) 0.3998(5) 0.1386(3) 0.0153(17) Uani 1 1 d . . . . .
C62 C 0.5286(5) 0.4275(5) 0.1029(3) 0.0144(16) Uani 1 1 d . . . . .
C63 C 0.5052(5) 0.3654(6) 0.0577(3) 0.0168(17) Uani 1 1 d . . . . .
H63 H 0.5382 0.3085 0.0535 0.020 Uiso 1 1 calc R U . . .
C64 C 0.4360(5) 0.3845(5) 0.0195(3) 0.0178(18) Uani 1 1 d . . . . .
H64 H 0.4207 0.3399 -0.0098 0.021 Uiso 1 1 calc R U . . .
C65 C 0.3879(5) 0.4692(6) 0.0235(3) 0.0195(18) Uani 1 1 d . . . . .
H65 H 0.3407 0.4833 -0.0033 0.023 Uiso 1 1 calc R U . . .
C66 C 0.4104(5) 0.5322(6) 0.0672(3) 0.0157(16) Uani 1 1 d . . . . .
H66 H 0.3790 0.5906 0.0698 0.019 Uiso 1 1 calc R U . . .
C67 C 0.4787(5) 0.5113(5) 0.1076(3) 0.0126(16) Uani 1 1 d . . . . .
C68 C 0.5524(5) 0.6974(5) 0.1273(3) 0.0118(16) Uani 1 1 d . . . . .
C69 C 0.5037(5) 0.7654(6) 0.0962(3) 0.0186(17) Uani 1 1 d . . . . .
H69 H 0.4420 0.7670 0.0969 0.022 Uiso 1 1 calc R U . . .
C70 C 0.5467(6) 0.8316(6) 0.0638(3) 0.023(2) Uani 1 1 d . . . . .
H70 H 0.5137 0.8784 0.0424 0.027 Uiso 1 1 calc R U . . .
C71 C 0.6368(6) 0.8302(6) 0.0624(3) 0.023(2) Uani 1 1 d . . . . .
H71 H 0.6650 0.8756 0.0401 0.028 Uiso 1 1 calc R U . . .
C72 C 0.6854(6) 0.7627(6) 0.0933(3) 0.0208(18) Uani 1 1 d . . . . .
H72 H 0.7471 0.7618 0.0925 0.025 Uiso 1 1 calc R U . . .
C73 C 0.6438(5) 0.6954(6) 0.1260(3) 0.0158(17) Uani 1 1 d . . . . .
H73 H 0.6772 0.6486 0.1472 0.019 Uiso 1 1 calc R U . . .
C74 C 0.3947(5) 0.6433(5) 0.1819(3) 0.0121(15) Uani 1 1 d . U . . .
C75 C 0.3206(5) 0.5857(5) 0.1779(3) 0.0146(16) Uani 1 1 d . . . . .
H75 H 0.3227 0.5248 0.1600 0.018 Uiso 1 1 calc R U . . .
C76 C 0.2430(5) 0.6158(5) 0.1998(3) 0.0165(17) Uani 1 1 d . . . . .
H76 H 0.1920 0.5771 0.1953 0.020 Uiso 1 1 calc R U . . .
C77 C 0.2417(5) 0.7029(6) 0.2280(3) 0.0154(17) Uani 1 1 d . . . . .
H77 H 0.1897 0.7232 0.2437 0.019 Uiso 1 1 calc R U . . .
C78 C 0.3157(5) 0.7611(6) 0.2338(3) 0.0166(17) Uani 1 1 d . . . . .
H78 H 0.3149 0.8196 0.2543 0.020 Uiso 1 1 calc R U . . .
C79 C 0.3898(5) 0.7331(5) 0.2095(3) 0.0129(16) Uani 1 1 d . . . . .
H79 H 0.4388 0.7749 0.2112 0.015 Uiso 1 1 calc R U . . .


_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 O1 2.096(5) . ?
Ru1 C2 2.183(7) . ?
Ru1 C4 2.191(7) . ?
Ru1 C3 2.196(7) . ?
Ru1 C1 2.219(7) . ?
Ru1 C5 2.254(8) . ?
Ru1 C6 2.269(7) . ?
Ru1 P1 2.3168(19) . ?
Ru1 Cl1 2.4197(19) . ?
P1 C24 1.831(7) . ?
P1 C18 1.836(7) . ?
P1 C17 1.840(7) . ?
O1 C11 1.289(9) . ?
O2 C11 1.235(8) . ?
C1 C2 1.407(10) . ?
C1 C6 1.445(10) . ?
C1 C7 1.516(10) . ?
C2 C3 1.402(10) . ?
C2 H2 1.0000 . ?
C3 C4 1.420(10) . ?
C3 H3 1.0000 . ?
C4 C5 1.460(11) . ?
C4 C8 1.517(10) . ?
C5 C6 1.373(11) . ?
C5 H5 1.0000 . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.530(12) . ?
C8 C10 1.554(12) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.537(10) . ?
C12 C13 1.388(10) . ?
C12 C17 1.413(10) . ?
C13 C14 1.391(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.385(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(10) . ?
C16 H16 0.9500 . ?
C18 C23 1.391(10) . ?
C18 C19 1.407(10) . ?
C19 C20 1.387(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.385(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(10) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.383(10) . ?
C24 C29 1.411(10) . ?
C25 C26 1.404(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.377(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.393(10) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
Ru2 O3 2.093(5) . ?
Ru2 C56 2.180(7) . ?
Ru2 C55 2.207(7) . ?
Ru2 C54 2.212(7) . ?
Ru2 C51 2.220(7) . ?
Ru2 C53 2.250(7) . ?
Ru2 C52 2.279(8) . ?
Ru2 P2 2.2997(19) . ?
Ru2 Cl2 2.4229(19) . ?
P2 C74 1.820(7) . ?
P2 C67 1.836(7) . ?
P2 C68 1.844(7) . ?
O3 C61 1.311(9) . ?
O4 C61 1.224(9) . ?
C51 C56 1.416(11) . ?
C51 C52 1.425(11) . ?
C51 C57 1.506(11) . ?
C52 C53 1.404(11) . ?
C52 H52 1.0000 . ?
C53 C54 1.444(11) . ?
C53 H53 1.0000 . ?
C54 C55 1.416(11) . ?
C54 C58 1.495(11) . ?
C55 C56 1.413(11) . ?
C55 H55 1.0000 . ?
C56 H56 1.0000 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C60 1.520(11) . ?
C58 C59 1.559(10) . ?
C58 H58 1.0000 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.523(10) . ?
C62 C63 1.405(10) . ?
C62 C67 1.405(10) . ?
C63 C64 1.375(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.396(11) . ?
C64 H64 0.9500 . ?
C65 C66 1.385(10) . ?
C65 H65 0.9500 . ?
C66 C67 1.401(10) . ?
C66 H66 0.9500 . ?
C68 C69 1.386(11) . ?
C68 C73 1.409(10) . ?
C69 C70 1.399(11) . ?
C69 H69 0.9500 . ?
C70 C71 1.388(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.378(12) . ?
C71 H71 0.9500 . ?
C72 C73 1.401(10) . ?
C72 H72 0.9500 . ?
C73 H73 0.9500 . ?
C74 C75 1.389(10) . ?
C74 C79 1.416(10) . ?
C75 C76 1.401(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.386(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.395(11) . ?
C77 H77 0.9500 . ?
C78 C79 1.371(10) . ?
C78 H78 0.9500 . ?
C79 H79 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
O1 Ru1 C2 146.9(2) . . ?
O1 Ru1 C4 86.1(2) . . ?
C2 Ru1 C4 68.4(3) . . ?
O1 Ru1 C3 110.1(2) . . ?
C2 Ru1 C3 37.3(3) . . ?
C4 Ru1 C3 37.8(3) . . ?
O1 Ru1 C1 160.0(2) . . ?
C2 Ru1 C1 37.3(3) . . ?
C4 Ru1 C1 80.6(3) . . ?
C3 Ru1 C1 67.1(3) . . ?
O1 Ru1 C5 93.9(2) . . ?
C2 Ru1 C5 79.3(3) . . ?
C4 Ru1 C5 38.3(3) . . ?
C3 Ru1 C5 67.3(3) . . ?
C1 Ru1 C5 66.5(3) . . ?
O1 Ru1 C6 122.9(2) . . ?
C2 Ru1 C6 67.0(3) . . ?
C4 Ru1 C6 66.9(3) . . ?
C3 Ru1 C6 78.3(3) . . ?
C1 Ru1 C6 37.5(3) . . ?
C5 Ru1 C6 35.3(3) . . ?
O1 Ru1 P1 81.26(15) . . ?
C2 Ru1 P1 95.16(19) . . ?
C4 Ru1 P1 123.6(2) . . ?
C3 Ru1 P1 97.8(2) . . ?
C1 Ru1 P1 118.6(2) . . ?
C5 Ru1 P1 161.8(2) . . ?
C6 Ru1 P1 155.6(2) . . ?
O1 Ru1 Cl1 87.31(15) . . ?
C2 Ru1 Cl1 125.6(2) . . ?
C4 Ru1 Cl1 146.3(2) . . ?
C3 Ru1 Cl1 162.2(2) . . ?
C1 Ru1 Cl1 95.4(2) . . ?
C5 Ru1 Cl1 109.5(2) . . ?
C6 Ru1 Cl1 89.62(19) . . ?
P1 Ru1 Cl1 87.80(7) . . ?
C24 P1 C18 105.4(3) . . ?
C24 P1 C17 104.6(3) . . ?
C18 P1 C17 103.7(3) . . ?
C24 P1 Ru1 116.0(2) . . ?
C18 P1 Ru1 115.0(2) . . ?
C17 P1 Ru1 111.0(2) . . ?
C11 O1 Ru1 133.5(4) . . ?
C2 C1 C6 119.0(7) . . ?
C2 C1 C7 121.4(7) . . ?
C6 C1 C7 119.6(7) . . ?
C2 C1 Ru1 70.0(4) . . ?
C6 C1 Ru1 73.1(4) . . ?
C7 C1 Ru1 130.0(5) . . ?
C3 C2 C1 120.5(7) . . ?
C3 C2 Ru1 71.8(4) . . ?
C1 C2 Ru1 72.8(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
Ru1 C2 H2 119.4 . . ?
C2 C3 C4 121.2(7) . . ?
C2 C3 Ru1 70.8(4) . . ?
C4 C3 Ru1 70.9(4) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
Ru1 C3 H3 118.5 . . ?
C3 C4 C5 117.9(7) . . ?
C3 C4 C8 123.6(7) . . ?
C5 C4 C8 118.6(7) . . ?
C3 C4 Ru1 71.3(4) . . ?
C5 C4 Ru1 73.2(4) . . ?
C8 C4 Ru1 127.7(5) . . ?
C6 C5 C4 120.3(7) . . ?
C6 C5 Ru1 72.9(4) . . ?
C4 C5 Ru1 68.5(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
Ru1 C5 H5 119.1 . . ?
C5 C6 C1 120.9(7) . . ?
C5 C6 Ru1 71.7(4) . . ?
C1 C6 Ru1 69.4(4) . . ?
C5 C6 H6 118.6 . . ?
C1 C6 H6 118.6 . . ?
Ru1 C6 H6 118.6 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 C9 114.1(7) . . ?
C4 C8 C10 107.6(7) . . ?
C9 C8 C10 111.3(7) . . ?
C4 C8 H8 107.9 . . ?
C9 C8 H8 107.9 . . ?
C10 C8 H8 107.9 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 O1 121.3(7) . . ?
O2 C11 C12 117.2(7) . . ?
O1 C11 C12 121.3(6) . . ?
C13 C12 C17 118.0(7) . . ?
C13 C12 C11 116.9(6) . . ?
C17 C12 C11 125.1(6) . . ?
C12 C13 C14 122.0(7) . . ?
C12 C13 H13 119.0 . . ?
C14 C13 H13 119.0 . . ?
C15 C14 C13 119.1(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C16 C15 C14 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 121.3(7) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C12 119.7(7) . . ?
C16 C17 P1 118.8(5) . . ?
C12 C17 P1 121.4(5) . . ?
C23 C18 C19 118.9(7) . . ?
C23 C18 P1 121.3(6) . . ?
C19 C18 P1 119.6(6) . . ?
C20 C19 C18 121.0(7) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.4(7) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 119.9(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 120.5(7) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.4(7) . . ?
C18 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C29 119.2(7) . . ?
C25 C24 P1 123.6(6) . . ?
C29 C24 P1 116.9(5) . . ?
C24 C25 C26 120.1(8) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.7(8) . . ?
C27 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C26 C27 C28 119.6(7) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 120.5(7) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C24 119.9(7) . . ?
C28 C29 H29 120.1 . . ?
C24 C29 H29 120.1 . . ?
O3 Ru2 C56 118.6(2) . . ?
O3 Ru2 C55 156.2(3) . . ?
C56 Ru2 C55 37.6(3) . . ?
O3 Ru2 C54 152.4(2) . . ?
C56 Ru2 C54 67.8(3) . . ?
C55 Ru2 C54 37.4(3) . . ?
O3 Ru2 C51 90.5(2) . . ?
C56 Ru2 C51 37.5(3) . . ?
C55 Ru2 C51 67.9(3) . . ?
C54 Ru2 C51 80.7(3) . . ?
O3 Ru2 C53 114.9(2) . . ?
C56 Ru2 C53 78.3(3) . . ?
C55 Ru2 C53 66.6(3) . . ?
C54 Ru2 C53 37.7(3) . . ?
C51 Ru2 C53 66.3(3) . . ?
O3 Ru2 C52 90.0(2) . . ?
C56 Ru2 C52 66.4(3) . . ?
C55 Ru2 C52 78.7(3) . . ?
C54 Ru2 C52 67.3(3) . . ?
C51 Ru2 C52 36.9(3) . . ?
C53 Ru2 C52 36.1(3) . . ?
O3 Ru2 P2 84.04(14) . . ?
C56 Ru2 P2 95.2(2) . . ?
C55 Ru2 P2 97.2(2) . . ?
C54 Ru2 P2 123.1(2) . . ?
C51 Ru2 P2 118.6(2) . . ?
C53 Ru2 P2 160.9(2) . . ?
C52 Ru2 P2 154.9(2) . . ?
O3 Ru2 Cl2 87.76(14) . . ?
C56 Ru2 Cl2 153.5(2) . . ?
C55 Ru2 Cl2 116.1(2) . . ?
C54 Ru2 Cl2 90.5(2) . . ?
C51 Ru2 Cl2 157.2(2) . . ?
C53 Ru2 Cl2 94.0(2) . . ?
C52 Ru2 Cl2 120.3(2) . . ?
P2 Ru2 Cl2 83.83(7) . . ?
C74 P2 C67 105.8(3) . . ?
C74 P2 C68 106.3(3) . . ?
C67 P2 C68 101.4(3) . . ?
C74 P2 Ru2 112.5(2) . . ?
C67 P2 Ru2 112.6(2) . . ?
C68 P2 Ru2 117.2(2) . . ?
C61 O3 Ru2 132.9(5) . . ?
C56 C51 C52 118.6(7) . . ?
C56 C51 C57 122.5(7) . . ?
C52 C51 C57 118.8(7) . . ?
C56 C51 Ru2 69.7(4) . . ?
C52 C51 Ru2 73.8(5) . . ?
C57 C51 Ru2 131.8(5) . . ?
C53 C52 C51 119.6(7) . . ?
C53 C52 Ru2 70.8(4) . . ?
C51 C52 Ru2 69.3(4) . . ?
C53 C52 H52 119.3 . . ?
C51 C52 H52 119.3 . . ?
Ru2 C52 H52 119.3 . . ?
C52 C53 C54 121.8(7) . . ?
C52 C53 Ru2 73.1(4) . . ?
C54 C53 Ru2 69.7(4) . . ?
C52 C53 H53 118.3 . . ?
C54 C53 H53 118.3 . . ?
Ru2 C53 H53 118.3 . . ?
C55 C54 C53 117.8(7) . . ?
C55 C54 C58 123.7(7) . . ?
C53 C54 C58 118.4(7) . . ?
C55 C54 Ru2 71.1(4) . . ?
C53 C54 Ru2 72.6(4) . . ?
C58 C54 Ru2 130.7(5) . . ?
C56 C55 C54 120.0(7) . . ?
C56 C55 Ru2 70.2(4) . . ?
C54 C55 Ru2 71.5(4) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
Ru2 C55 H55 119.3 . . ?
C55 C56 C51 122.0(7) . . ?
C55 C56 Ru2 72.2(4) . . ?
C51 C56 Ru2 72.8(4) . . ?
C55 C56 H56 118.6 . . ?
C51 C56 H56 118.6 . . ?
Ru2 C56 H56 118.6 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 115.5(7) . . ?
C54 C58 C59 108.0(7) . . ?
C60 C58 C59 110.8(7) . . ?
C54 C58 H58 107.4 . . ?
C60 C58 H58 107.4 . . ?
C59 C58 H58 107.4 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 C61 O3 120.2(7) . . ?
O4 C61 C62 119.0(7) . . ?
O3 C61 C62 120.5(7) . . ?
C63 C62 C67 117.4(7) . . ?
C63 C62 C61 115.4(7) . . ?
C67 C62 C61 127.1(7) . . ?
C64 C63 C62 122.1(7) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 120.3(7) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 H64 119.8 . . ?
C66 C65 C64 118.7(7) . . ?
C66 C65 H65 120.7 . . ?
C64 C65 H65 120.7 . . ?
C65 C66 C67 121.2(7) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 H66 119.4 . . ?
C66 C67 C62 120.2(7) . . ?
C66 C67 P2 117.4(6) . . ?
C62 C67 P2 122.4(6) . . ?
C69 C68 C73 120.1(7) . . ?
C69 C68 P2 122.1(6) . . ?
C73 C68 P2 117.5(6) . . ?
C68 C69 C70 119.1(7) . . ?
C68 C69 H69 120.5 . . ?
C70 C69 H69 120.5 . . ?
C71 C70 C69 121.1(8) . . ?
C71 C70 H70 119.4 . . ?
C69 C70 H70 119.4 . . ?
C72 C71 C70 120.0(7) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C73 120.0(8) . . ?
C71 C72 H72 120.0 . . ?
C73 C72 H72 120.0 . . ?
C72 C73 C68 119.7(7) . . ?
C72 C73 H73 120.1 . . ?
C68 C73 H73 120.1 . . ?
C75 C74 C79 117.9(7) . . ?
C75 C74 P2 122.2(6) . . ?
C79 C74 P2 119.0(6) . . ?
C74 C75 C76 121.3(7) . . ?
C74 C75 H75 119.4 . . ?
C76 C75 H75 119.4 . . ?
C77 C76 C75 119.0(7) . . ?
C77 C76 H76 120.5 . . ?
C75 C76 H76 120.5 . . ?
C76 C77 C78 120.8(7) . . ?
C76 C77 H77 119.6 . . ?
C78 C77 H77 119.6 . . ?
C79 C78 C77 119.4(7) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C78 C79 C74 121.3(7) . . ?
C78 C79 H79 119.3 . . ?
C74 C79 H79 119.3 . . ?

_refine_diff_density_max         1.023
_refine_diff_density_min         -1.472
_refine_diff_density_rms         0.157

