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

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

data_complex2
_database_code_depnum_ccdc_archive 'CCDC 1401061'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H35 Cl2 N O P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C38 H37 Cl4 N O P2 Ru'
_chemical_formula_weight         828.50
_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'
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_cell_length_a                   10.3466(4)
_cell_length_b                   13.6086(6)
_cell_length_c                   14.4808(6)
_cell_angle_alpha                71.8190(10)
_cell_angle_beta                 73.4140(9)
_cell_angle_gamma                73.8300(10)
_cell_volume                     1815.93(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   Integration
_exptl_absorpt_process_details   'Bruker Quest'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844.0
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.134
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            50838
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.30
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8027
_reflns_number_total             9064
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0228
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0216P)²+1.3049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
_refine_ls_wR_factor_ref         0.0534
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.412781(11) 0.204003(9) 0.316499(8) 0.00773(3) Uani 1 1 d . . .
Cl1 Cl 0.48016(4) 0.37187(3) 0.25319(3) 0.01163(7) Uani 1 1 d . . .
Cl2 Cl 0.34593(4) 0.04324(3) 0.42112(3) 0.01356(7) Uani 1 1 d . . .
P1 P 0.24406(4) 0.24995(3) 0.22625(3) 0.00880(7) Uani 1 1 d . . .
P2 P 0.59271(4) 0.12611(3) 0.21848(3) 0.00966(7) Uani 1 1 d . . .
Cl4 Cl 0.22443(5) 0.68900(4) 0.37404(4) 0.03446(11) Uani 1 1 d . . .
Cl3 Cl 0.51235(5) 0.58642(4) 0.36680(4) 0.03279(11) Uani 1 1 d . . .
O1 O 0.27994(11) 0.26861(9) 0.45638(8) 0.0133(2) Uani 1 1 d . . .
C36 C 0.16850(16) 0.41887(12) -0.05009(12) 0.0149(3) Uani 1 1 d . . .
H36 H 0.0954 0.4358 -0.0835 0.018 Uiso 1 1 calc R . .
C30 C 0.06317(16) -0.00721(12) 0.31582(12) 0.0167(3) Uani 1 1 d . . .
H30 H 0.0152 -0.0459 0.3764 0.020 Uiso 1 1 calc R . .
C35 C 0.28813(17) 0.45780(12) -0.09790(11) 0.0153(3) Uani 1 1 d . . .
H35 H 0.2970 0.5009 -0.1642 0.018 Uiso 1 1 calc R . .
C16 C 0.36249(16) 0.24525(12) 0.52446(11) 0.0126(3) Uani 1 1 d . . .
C22 C -0.15258(16) 0.40552(13) 0.33291(13) 0.0190(3) Uani 1 1 d . . .
H22 H -0.2449 0.3973 0.3462 0.023 Uiso 1 1 calc R . .
C24 C 0.00835(17) 0.50511(13) 0.32837(13) 0.0187(3) Uani 1 1 d . . .
H24 H 0.0265 0.5652 0.3386 0.022 Uiso 1 1 calc R . .
N1 N 0.55396(12) 0.16519(10) 0.41340(9) 0.0096(2) Uani 1 1 d . . .
C3 C 0.62827(19) -0.18774(13) 0.14294(12) 0.0207(3) Uani 1 1 d . . .
H3 H 0.6359 -0.2517 0.1263 0.025 Uiso 1 1 calc R . .
C25 C 0.11673(16) 0.42957(12) 0.29355(12) 0.0151(3) Uani 1 1 d . . .
H25 H 0.2088 0.4384 0.2799 0.018 Uiso 1 1 calc R . .
C9 C 0.71458(19) 0.24518(13) -0.08335(12) 0.0206(3) Uani 1 1 d . . .
H9 H 0.6997 0.2372 -0.1422 0.025 Uiso 1 1 calc R . .
C20 C 0.09176(15) 0.34068(12) 0.27836(11) 0.0108(3) Uani 1 1 d . . .
C27 C 0.20304(16) 0.10587(12) 0.13870(12) 0.0150(3) Uani 1 1 d . . .
H27 H 0.2515 0.1439 0.0779 0.018 Uiso 1 1 calc R . .
C37 C 0.15627(16) 0.35521(12) 0.04655(11) 0.0139(3) Uani 1 1 d . . .
H37 H 0.0742 0.3293 0.0792 0.017 Uiso 1 1 calc R . .
C17 C 0.28530(16) 0.22954(12) 0.61734(12) 0.0155(3) Uani 1 1 d . . .
H17 H 0.3168 0.2126 0.6771 0.019 Uiso 1 1 calc R . .
C32 C 0.26409(15) 0.32880(11) 0.09629(11) 0.0108(3) Uani 1 1 d . . .
C7 C 0.67511(15) 0.19937(12) 0.09638(11) 0.0123(3) Uani 1 1 d . . .
C29 C 0.09304(17) -0.04046(13) 0.22930(13) 0.0192(3) Uani 1 1 d . . .
H29 H 0.0659 -0.1022 0.2308 0.023 Uiso 1 1 calc R . .
C23 C -0.12657(17) 0.49296(13) 0.34827(13) 0.0198(3) Uani 1 1 d . . .
H23 H -0.2008 0.5445 0.3723 0.024 Uiso 1 1 calc R . .
C5 C 0.73115(17) -0.04958(12) 0.14299(11) 0.0156(3) Uani 1 1 d . . .
H5 H 0.8100 -0.0197 0.1269 0.019 Uiso 1 1 calc R . .
C8 C 0.65377(17) 0.18878(12) 0.00914(12) 0.0158(3) Uani 1 1 d . . .
H8 H 0.5972 0.1426 0.0132 0.019 Uiso 1 1 calc R . .
C26 C 0.17373(15) 0.14098(11) 0.22478(11) 0.0110(3) Uani 1 1 d . . .
C19 C 0.14743(16) 0.26520(13) 0.51233(12) 0.0156(3) Uani 1 1 d . . .
H19 H 0.0689 0.2768 0.4858 0.019 Uiso 1 1 calc R . .
C21 C -0.04421(16) 0.32964(12) 0.29805(12) 0.0146(3) Uani 1 1 d . . .
H21 H -0.0629 0.2699 0.2876 0.018 Uiso 1 1 calc R . .
C28 C 0.16223(17) 0.01610(13) 0.14091(13) 0.0185(3) Uani 1 1 d . . .
H28 H 0.1819 -0.0065 0.0817 0.022 Uiso 1 1 calc R . .
C4 C 0.74331(18) -0.14402(13) 0.12004(12) 0.0187(3) Uani 1 1 d . . .
H4 H 0.8303 -0.1787 0.0887 0.022 Uiso 1 1 calc R . .
C15 C 0.51215(15) 0.23691(12) 0.48045(11) 0.0129(3) Uani 1 1 d . . .
H15A H 0.5312 0.3076 0.4425 0.016 Uiso 1 1 calc R . .
H15B H 0.5649 0.2084 0.5338 0.016 Uiso 1 1 calc R . .
C2 C 0.50246(18) -0.13780(13) 0.19006(13) 0.0211(3) Uani 1 1 d . . .
H2 H 0.4239 -0.1681 0.2063 0.025 Uiso 1 1 calc R . .
C18 C 0.14620(16) 0.24319(12) 0.60937(12) 0.0163(3) Uani 1 1 d . . .
H18 H 0.0678 0.2377 0.6629 0.020 Uiso 1 1 calc R . .
C6 C 0.60360(16) 0.00193(12) 0.18965(11) 0.0124(3) Uani 1 1 d . . .
C12 C 0.75723(16) 0.26859(13) 0.08819(12) 0.0169(3) Uani 1 1 d . . .
H12 H 0.7722 0.2771 0.1467 0.020 Uiso 1 1 calc R . .
C34 C 0.39391(16) 0.43373(12) -0.04879(12) 0.0153(3) Uani 1 1 d . . .
H34 H 0.4750 0.4610 -0.0812 0.018 Uiso 1 1 calc R . .
C11 C 0.81733(18) 0.32521(14) -0.00441(13) 0.0215(3) Uani 1 1 d . . .
H11 H 0.8726 0.3724 -0.0089 0.026 Uiso 1 1 calc R . .
C31 C 0.10366(15) 0.08299(12) 0.31365(12) 0.0133(3) Uani 1 1 d . . .
H31 H 0.0835 0.1054 0.3731 0.016 Uiso 1 1 calc R . .
C14 C 0.69939(15) 0.15778(12) 0.35958(11) 0.0123(3) Uani 1 1 d . . .
H14A H 0.7609 0.1286 0.4073 0.015 Uiso 1 1 calc R . .
H14B H 0.7159 0.2287 0.3199 0.015 Uiso 1 1 calc R . .
C33 C 0.38202(16) 0.36954(12) 0.04806(11) 0.0132(3) Uani 1 1 d . . .
H33 H 0.4551 0.3535 0.0814 0.016 Uiso 1 1 calc R . .
C1 C 0.48975(17) -0.04353(12) 0.21396(12) 0.0162(3) Uani 1 1 d . . .
H1A H 0.4030 -0.0103 0.2470 0.019 Uiso 1 1 calc R . .
C13 C 0.72792(15) 0.08532(12) 0.29156(11) 0.0137(3) Uani 1 1 d . . .
H13A H 0.7298 0.0115 0.3319 0.016 Uiso 1 1 calc R . .
H13B H 0.8192 0.0883 0.2458 0.016 Uiso 1 1 calc R . .
C10 C 0.79685(18) 0.31301(14) -0.09028(13) 0.0221(4) Uani 1 1 d . . .
H10 H 0.8391 0.3510 -0.1537 0.026 Uiso 1 1 calc R . .
C38 C 0.3448(2) 0.56774(17) 0.38621(19) 0.0363(5) Uani 1 1 d . . .
H38A H 0.3193 0.5217 0.4537 0.044 Uiso 1 1 calc R . .
H38B H 0.3421 0.5316 0.3373 0.044 Uiso 1 1 calc R . .
H1 H 0.5454(19) 0.1046(16) 0.4507(14) 0.017(5) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.4001(4) . ?
Ru1 Cl2 2.3951(4) . ?
Ru1 P1 2.3089(4) . ?
Ru1 P2 2.2216(4) . ?
Ru1 O1 2.3694(10) . ?
Ru1 N1 2.1586(12) . ?
P1 C20 1.8428(15) . ?
P1 C32 1.8378(15) . ?
P1 C26 1.8326(15) . ?
P2 C7 1.8330(15) . ?
P2 C6 1.8303(15) . ?
P2 C13 1.8523(15) . ?
Cl4 C38 1.762(2) . ?
Cl3 C38 1.753(2) . ?
O1 C16 1.3916(18) . ?
O1 C19 1.3842(18) . ?
C36 C35 1.393(2) . ?
C36 C37 1.389(2) . ?
C30 C29 1.387(2) . ?
C30 C31 1.392(2) . ?
C35 C34 1.382(2) . ?
C16 C17 1.340(2) . ?
C16 C15 1.483(2) . ?
C22 C23 1.384(2) . ?
C22 C21 1.391(2) . ?
C24 C25 1.388(2) . ?
C24 C23 1.389(2) . ?
N1 C15 1.4830(18) . ?
N1 C14 1.4754(18) . ?
C3 C4 1.388(2) . ?
C3 C2 1.383(2) . ?
C25 C20 1.397(2) . ?
C9 C8 1.387(2) . ?
C9 C10 1.385(2) . ?
C20 C21 1.395(2) . ?
C27 C26 1.396(2) . ?
C27 C28 1.388(2) . ?
C37 C32 1.402(2) . ?
C17 C18 1.432(2) . ?
C32 C33 1.390(2) . ?
C7 C8 1.399(2) . ?
C7 C12 1.394(2) . ?
C29 C28 1.383(2) . ?
C5 C4 1.389(2) . ?
C5 C6 1.400(2) . ?
C26 C31 1.399(2) . ?
C19 C18 1.339(2) . ?
C2 C1 1.393(2) . ?
C6 C1 1.388(2) . ?
C12 C11 1.387(2) . ?
C34 C33 1.394(2) . ?
C11 C10 1.385(2) . ?
C14 C13 1.519(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl1 164.738(13) . . ?
P1 Ru1 Cl1 95.108(13) . . ?
P1 Ru1 Cl2 95.253(13) . . ?
P1 Ru1 O1 98.67(3) . . ?
P2 Ru1 Cl1 93.464(14) . . ?
P2 Ru1 Cl2 95.347(14) . . ?
P2 Ru1 P1 101.815(14) . . ?
P2 Ru1 O1 159.50(3) . . ?
O1 Ru1 Cl1 85.51(3) . . ?
O1 Ru1 Cl2 81.87(3) . . ?
N1 Ru1 Cl1 85.57(4) . . ?
N1 Ru1 Cl2 83.00(4) . . ?
N1 Ru1 P1 174.14(3) . . ?
N1 Ru1 P2 83.94(3) . . ?
N1 Ru1 O1 75.56(4) . . ?
C20 P1 Ru1 110.90(5) . . ?
C32 P1 Ru1 123.45(5) . . ?
C32 P1 C20 96.83(7) . . ?
C26 P1 Ru1 115.89(5) . . ?
C26 P1 C20 103.78(7) . . ?
C26 P1 C32 102.90(7) . . ?
C7 P2 Ru1 122.09(5) . . ?
C7 P2 C13 103.42(7) . . ?
C6 P2 Ru1 124.50(5) . . ?
C6 P2 C7 99.89(7) . . ?
C6 P2 C13 100.89(7) . . ?
C13 P2 Ru1 102.37(5) . . ?
C16 O1 Ru1 108.59(8) . . ?
C19 O1 Ru1 133.29(9) . . ?
C19 O1 C16 105.98(11) . . ?
C37 C36 C35 119.90(14) . . ?
C29 C30 C31 119.87(15) . . ?
C34 C35 C36 119.94(14) . . ?
O1 C16 C15 115.08(12) . . ?
C17 C16 O1 109.93(13) . . ?
C17 C16 C15 134.86(14) . . ?
C23 C22 C21 120.31(15) . . ?
C25 C24 C23 120.08(15) . . ?
C15 N1 Ru1 111.52(9) . . ?
C14 N1 Ru1 113.25(9) . . ?
C14 N1 C15 112.56(11) . . ?
C2 C3 C4 119.68(15) . . ?
C24 C25 C20 120.65(14) . . ?
C10 C9 C8 120.28(15) . . ?
C25 C20 P1 116.21(11) . . ?
C21 C20 P1 124.93(12) . . ?
C21 C20 C25 118.76(14) . . ?
C28 C27 C26 120.79(15) . . ?
C36 C37 C32 120.54(14) . . ?
C16 C17 C18 106.92(14) . . ?
C37 C32 P1 120.34(11) . . ?
C33 C32 P1 120.65(11) . . ?
C33 C32 C37 118.85(14) . . ?
C8 C7 P2 120.38(12) . . ?
C12 C7 P2 121.08(12) . . ?
C12 C7 C8 118.52(14) . . ?
C28 C29 C30 120.15(15) . . ?
C22 C23 C24 119.77(15) . . ?
C4 C5 C6 120.55(15) . . ?
C9 C8 C7 120.51(15) . . ?
C27 C26 P1 121.14(12) . . ?
C27 C26 C31 118.53(14) . . ?
C31 C26 P1 119.86(11) . . ?
C18 C19 O1 110.04(14) . . ?
C22 C21 C20 120.43(14) . . ?
C29 C28 C27 120.05(15) . . ?
C3 C4 C5 119.97(15) . . ?
N1 C15 C16 108.16(12) . . ?
C3 C2 C1 120.65(16) . . ?
C19 C18 C17 107.12(14) . . ?
C5 C6 P2 118.96(12) . . ?
C1 C6 P2 122.02(12) . . ?
C1 C6 C5 119.01(14) . . ?
C11 C12 C7 120.79(15) . . ?
C35 C34 C33 120.24(14) . . ?
C10 C11 C12 120.14(16) . . ?
C30 C31 C26 120.61(15) . . ?
N1 C14 C13 107.44(12) . . ?
C32 C33 C34 120.51(14) . . ?
C6 C1 C2 120.13(15) . . ?
C14 C13 P2 110.19(10) . . ?
C11 C10 C9 119.75(16) . . ?
Cl3 C38 Cl4 111.40(11) . . ?




####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1401062'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H35 Cl2 N P2 Ru S, C7 H8'
_chemical_formula_sum            'C44 H43 Cl2 N P2 Ru S'
_chemical_formula_weight         851.76
_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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_cell_length_a                   15.105(3)
_cell_length_b                   23.880(5)
_cell_length_c                   10.858(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.75(3)
_cell_angle_gamma                90.00
_cell_volume                     3847.8(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1747
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            68615
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5506
_reflns_number_total             7862
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.815
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7862
_refine_ls_number_restraints     918
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0437P)²+9.1617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7208(3) 0.14857(19) -0.0959(5) 0.0106(9) Uani 1 1 d U . .
H0aa H 0.7827 0.1572 -0.0918 0.013 Uiso 1 1 calc R . .
C2 C 0.6627(3) 0.1468(2) -0.2121(5) 0.0137(10) Uani 1 1 d U . .
H2 H 0.6846 0.1554 -0.2864 0.016 Uiso 1 1 calc R . .
C3 C 0.5734(3) 0.1326(2) -0.2187(5) 0.0157(11) Uani 1 1 d U . .
H3 H 0.5338 0.1315 -0.2977 0.019 Uiso 1 1 calc R . .
C4 C 0.5414(4) 0.1200(2) -0.1105(5) 0.0185(11) Uani 1 1 d U . .
H4 H 0.4801 0.1096 -0.1160 0.022 Uiso 1 1 calc R . .
C5 C 0.5980(3) 0.1225(2) 0.0064(5) 0.0111(9) Uani 1 1 d U . .
H5 H 0.5753 0.1140 0.0802 0.013 Uiso 1 1 calc R . .
C6 C 0.6887(3) 0.13763(19) 0.0147(4) 0.0093(9) Uani 1 1 d U . .
C7 C 0.8149(3) 0.2092(2) 0.1769(5) 0.0104(9) Uani 1 1 d U . .
C8 C 0.8678(3) 0.2221(2) 0.2938(5) 0.0111(9) Uani 1 1 d U . .
H8 H 0.8790 0.1942 0.3572 0.013 Uiso 1 1 calc R . .
C9 C 0.9039(3) 0.2752(2) 0.3172(5) 0.0154(10) Uani 1 1 d U . .
H9 H 0.9392 0.2839 0.3968 0.018 Uiso 1 1 calc R . .
C10 C 0.8883(3) 0.3153(2) 0.2247(5) 0.0165(11) Uani 1 1 d U . .
H10 H 0.9137 0.3516 0.2404 0.020 Uiso 1 1 calc R . .
C11 C 0.8366(3) 0.3033(2) 0.1100(5) 0.0151(10) Uani 1 1 d U . .
H11 H 0.8262 0.3314 0.0469 0.018 Uiso 1 1 calc R . .
C12 C 0.7991(3) 0.2503(2) 0.0857(5) 0.0122(9) Uani 1 1 d U . .
H12 H 0.7626 0.2424 0.0065 0.015 Uiso 1 1 calc R . .
C13 C 0.6896(3) 0.1473(2) 0.2746(4) 0.0105(9) Uani 1 1 d U . .
C14 C 0.6368(3) 0.1966(2) 0.2654(5) 0.0144(9) Uani 1 1 d U . .
H14 H 0.6432 0.2240 0.2043 0.017 Uiso 1 1 calc R . .
C15 C 0.5765(4) 0.2052(2) 0.3434(5) 0.0187(11) Uani 1 1 d U . .
H15 H 0.5409 0.2382 0.3358 0.022 Uiso 1 1 calc R . .
C16 C 0.5675(3) 0.1652(2) 0.4342(5) 0.0175(11) Uani 1 1 d U . .
H16 H 0.5254 0.1709 0.4879 0.021 Uiso 1 1 calc R . .
C17 C 0.6195(3) 0.1179(2) 0.4458(5) 0.0165(10) Uani 1 1 d U . .
H17 H 0.6141 0.0911 0.5087 0.020 Uiso 1 1 calc R . .
C18 C 0.6798(3) 0.1087(2) 0.3664(5) 0.0118(9) Uani 1 1 d U . .
H18 H 0.7150 0.0754 0.3749 0.014 Uiso 1 1 calc R . .
C19 C 1.0426(3) 0.1827(2) 0.1458(5) 0.0143(10) Uani 1 1 d U . .
H19 H 1.0135 0.2168 0.1171 0.017 Uiso 1 1 calc R . .
C20 C 1.1196(3) 0.1640(2) 0.1145(5) 0.0173(11) Uani 1 1 d U . .
H20 H 1.1535 0.1848 0.0649 0.021 Uiso 1 1 calc R . .
C21 C 1.1450(3) 0.1093(2) 0.1637(5) 0.0148(10) Uani 1 1 d U . .
H21 H 1.1966 0.0899 0.1478 0.018 Uiso 1 1 calc R . .
C22 C 1.0891(3) 0.0885(2) 0.2342(5) 0.0121(10) Uani 1 1 d U . .
C23 C 1.0773(3) 0.0314(2) 0.2835(5) 0.0126(10) Uani 1 1 d U . .
H23A H 1.1269 0.0066 0.2690 0.015 Uiso 1 1 calc R . .
H23B H 1.0777 0.0330 0.3747 0.015 Uiso 1 1 calc R . .
C24 C 0.9668(3) -0.0446(2) 0.2690(5) 0.0129(10) Uani 1 1 d U . .
H24A H 0.9594 -0.0395 0.3571 0.016 Uiso 1 1 calc R . .
H24B H 1.0156 -0.0720 0.2674 0.016 Uiso 1 1 calc R . .
C25 C 0.8795(3) -0.0654(2) 0.1900(5) 0.0142(9) Uani 1 1 d U . .
H25A H 0.8571 -0.0981 0.2312 0.017 Uiso 1 1 calc R . .
H25B H 0.8904 -0.0775 0.1069 0.017 Uiso 1 1 calc R . .
C26 C 0.7225(3) -0.0260(2) 0.2841(5) 0.0118(9) Uani 1 1 d U . .
C27 C 0.7591(4) -0.0465(2) 0.4025(5) 0.0165(10) Uani 1 1 d U . .
H27 H 0.8220 -0.0536 0.4237 0.020 Uiso 1 1 calc R . .
C28 C 0.7051(4) -0.0567(2) 0.4898(5) 0.0218(11) Uani 1 1 d U . .
H28 H 0.7308 -0.0708 0.5703 0.026 Uiso 1 1 calc R . .
C29 C 0.6139(4) -0.0464(2) 0.4600(5) 0.0198(11) Uani 1 1 d U . .
H29 H 0.5767 -0.0536 0.5198 0.024 Uiso 1 1 calc R . .
C30 C 0.5766(3) -0.0257(2) 0.3437(5) 0.0167(10) Uani 1 1 d U . .
H30 H 0.5138 -0.0184 0.3236 0.020 Uiso 1 1 calc R . .
C31 C 0.6306(3) -0.0154(2) 0.2553(5) 0.0142(10) Uani 1 1 d U . .
H31 H 0.6045 -0.0010 0.1751 0.017 Uiso 1 1 calc R . .
C32 C 0.7191(3) -0.0327(2) 0.0256(4) 0.0106(9) Uani 1 1 d U . .
C33 C 0.6835(3) -0.0867(2) 0.0235(5) 0.0140(10) Uani 1 1 d U . .
H33 H 0.6956 -0.1095 0.0964 0.017 Uiso 1 1 calc R . .
C34 C 0.6303(3) -0.1069(2) -0.0855(5) 0.0138(10) Uani 1 1 d U . .
H34 H 0.6058 -0.1435 -0.0868 0.017 Uiso 1 1 calc R . .
C35 C 0.6126(3) -0.0741(2) -0.1924(5) 0.0159(10) Uani 1 1 d U . .
H35 H 0.5751 -0.0879 -0.2663 0.019 Uiso 1 1 calc R . .
C36 C 0.6499(3) -0.0211(2) -0.1909(5) 0.0146(10) Uani 1 1 d U . .
H36 H 0.6391 0.0011 -0.2647 0.018 Uiso 1 1 calc R . .
C37 C 0.7028(3) -0.0002(2) -0.0828(5) 0.0124(9) Uani 1 1 d U . .
H37 H 0.7279 0.0363 -0.0825 0.015 Uiso 1 1 calc R . .
C38 C 0.7599(5) -0.1988(3) 0.3049(7) 0.0443(15) Uani 1 1 d U . .
H38 H 0.7835 -0.1961 0.2299 0.053 Uiso 1 1 calc R . .
C39 C 0.6692(5) -0.2094(3) 0.2982(8) 0.0518(16) Uani 1 1 d U . .
H39 H 0.6306 -0.2130 0.2189 0.062 Uiso 1 1 calc R . .
C40 C 0.6355(6) -0.2146(3) 0.4034(8) 0.0531(17) Uani 1 1 d U . .
H40 H 0.5735 -0.2233 0.3980 0.064 Uiso 1 1 calc R . .
C41 C 0.6902(5) -0.2075(3) 0.5202(8) 0.0507(16) Uani 1 1 d U . .
H41 H 0.6654 -0.2095 0.5943 0.061 Uiso 1 1 calc R . .
C42 C 0.7802(5) -0.1975(3) 0.5274(7) 0.0453(15) Uani 1 1 d U . .
H42 H 0.8181 -0.1941 0.6074 0.054 Uiso 1 1 calc R . .
C43 C 0.8174(5) -0.1922(3) 0.4203(7) 0.0384(14) Uani 1 1 d U . .
C44 C 0.9141(5) -0.1792(3) 0.4284(7) 0.0463(18) Uani 1 1 d U . .
H44A H 0.9278 -0.1773 0.3438 0.070 Uiso 1 1 calc R . .
H44B H 0.9506 -0.2085 0.4764 0.070 Uiso 1 1 calc R . .
H44C H 0.9278 -0.1430 0.4704 0.070 Uiso 1 1 calc R . .
N1 N 0.9898(3) 0.00988(18) 0.2161(4) 0.0102(9) Uani 1 1 d U . .
P1 P 0.79416(8) -0.00907(5) 0.17022(11) 0.0078(3) Uani 1 1 d . . .
P2 P 0.76768(8) 0.13748(5) 0.16433(11) 0.0071(3) Uani 1 1 d . . .
S1 S 1.00421(8) 0.13586(5) 0.24572(12) 0.0114(3) Uani 1 1 d . . .
Cl1 Cl 0.89562(7) 0.06830(5) 0.41774(10) 0.0112(2) Uani 1 1 d . . .
Cl2 Cl 0.90176(7) 0.06902(5) -0.02328(10) 0.0115(2) Uani 1 1 d . . .
Ru01 Ru 0.87833(2) 0.069856(16) 0.19173(3) 0.00606(10) Uani 1 1 d . . .
H1 H 0.995(4) 0.004(2) 0.154(5) 0.005(16) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(7) . ?
C1 C6 1.401(7) . ?
C2 C3 1.380(7) . ?
C3 C4 1.384(7) . ?
C4 C5 1.394(7) . ?
C5 C6 1.402(7) . ?
C6 P2 1.828(5) . ?
C7 C8 1.402(6) . ?
C7 C12 1.383(7) . ?
C7 P2 1.851(5) . ?
C8 C9 1.386(7) . ?
C9 C10 1.376(7) . ?
C10 C11 1.371(7) . ?
C11 C12 1.392(7) . ?
C13 C14 1.414(7) . ?
C13 C18 1.387(7) . ?
C13 P2 1.847(5) . ?
C14 C15 1.371(7) . ?
C15 C16 1.396(7) . ?
C16 C17 1.370(7) . ?
C17 C18 1.383(7) . ?
C19 C20 1.347(7) . ?
C19 S1 1.732(5) . ?
C20 C21 1.435(7) . ?
C21 C22 1.338(7) . ?
C22 C23 1.487(7) . ?
C22 S1 1.732(5) . ?
C23 N1 1.477(6) . ?
C24 C25 1.517(7) . ?
C24 N1 1.489(6) . ?
C25 P1 1.848(5) . ?
C26 C27 1.391(7) . ?
C26 C31 1.388(7) . ?
C26 P1 1.834(5) . ?
C27 C28 1.383(8) . ?
C28 C29 1.377(8) . ?
C29 C30 1.375(7) . ?
C30 C31 1.392(7) . ?
C32 C33 1.397(7) . ?
C32 C37 1.392(7) . ?
C32 P1 1.845(5) . ?
C33 C34 1.387(7) . ?
C34 C35 1.384(7) . ?
C35 C36 1.384(7) . ?
C36 C37 1.384(7) . ?
C38 C39 1.382(10) . ?
C38 C43 1.394(9) . ?
C39 C40 1.339(11) . ?
C40 C41 1.389(10) . ?
C41 C42 1.368(10) . ?
C42 C43 1.387(10) . ?
C43 C44 1.480(10) . ?
N1 Ru01 2.189(4) . ?
P1 Ru01 2.2610(13) . ?
P2 Ru01 2.3031(13) . ?
S1 Ru01 2.4551(13) . ?
Cl1 Ru01 2.4193(13) . ?
Cl2 Ru01 2.4257(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 120.6(5) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 120.1(5) . . ?
C3 C4 C5 120.8(5) . . ?
C4 C5 C6 119.7(5) . . ?
C1 C6 C5 118.9(4) . . ?
C1 C6 P2 119.3(4) . . ?
C5 C6 P2 121.6(4) . . ?
C8 C7 P2 114.6(4) . . ?
C12 C7 C8 119.1(4) . . ?
C12 C7 P2 126.3(4) . . ?
C9 C8 C7 120.3(5) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 120.6(5) . . ?
C10 C11 C12 120.3(5) . . ?
C7 C12 C11 120.0(5) . . ?
C14 C13 P2 118.7(4) . . ?
C18 C13 C14 118.1(5) . . ?
C18 C13 P2 123.2(4) . . ?
C15 C14 C13 120.8(5) . . ?
C14 C15 C16 119.8(5) . . ?
C17 C16 C15 120.0(5) . . ?
C16 C17 C18 120.5(5) . . ?
C17 C18 C13 120.9(5) . . ?
C20 C19 S1 110.4(4) . . ?
C19 C20 C21 113.1(5) . . ?
C22 C21 C20 113.4(5) . . ?
C21 C22 C23 132.7(5) . . ?
C21 C22 S1 110.7(4) . . ?
C23 C22 S1 115.7(4) . . ?
N1 C23 C22 107.2(4) . . ?
N1 C24 C25 108.0(4) . . ?
C24 C25 P1 109.9(3) . . ?
C27 C26 P1 121.2(4) . . ?
C31 C26 C27 118.8(5) . . ?
C31 C26 P1 119.9(4) . . ?
C28 C27 C26 120.8(5) . . ?
C29 C28 C27 120.0(5) . . ?
C30 C29 C28 120.1(5) . . ?
C29 C30 C31 120.3(5) . . ?
C26 C31 C30 120.1(5) . . ?
C33 C32 P1 118.0(4) . . ?
C37 C32 C33 119.6(4) . . ?
C37 C32 P1 122.2(4) . . ?
C34 C33 C32 119.6(5) . . ?
C35 C34 C33 120.7(5) . . ?
C34 C35 C36 119.4(5) . . ?
C35 C36 C37 120.7(5) . . ?
C36 C37 C32 119.9(5) . . ?
C39 C38 C43 120.8(7) . . ?
C40 C39 C38 120.2(8) . . ?
C39 C40 C41 120.8(8) . . ?
C42 C41 C40 119.3(8) . . ?
C41 C42 C43 121.4(7) . . ?
C38 C43 C44 121.3(7) . . ?
C42 C43 C38 117.5(7) . . ?
C42 C43 C44 121.2(6) . . ?
C23 N1 C24 111.4(4) . . ?
C23 N1 Ru01 115.4(3) . . ?
C24 N1 Ru01 112.8(3) . . ?
C25 P1 Ru01 103.21(16) . . ?
C26 P1 C25 104.3(2) . . ?
C26 P1 C32 99.2(2) . . ?
C26 P1 Ru01 120.37(16) . . ?
C32 P1 C25 100.4(2) . . ?
C32 P1 Ru01 125.94(17) . . ?
C6 P2 C7 104.0(2) . . ?
C6 P2 C13 100.7(2) . . ?
C6 P2 Ru01 117.00(16) . . ?
C7 P2 Ru01 112.27(16) . . ?
C13 P2 C7 96.8(2) . . ?
C13 P2 Ru01 122.79(16) . . ?
C19 S1 C22 92.2(3) . . ?
C19 S1 Ru01 126.86(17) . . ?
C22 S1 Ru01 96.54(17) . . ?
N1 Ru01 P1 82.66(12) . . ?
N1 Ru01 P2 176.23(12) . . ?
N1 Ru01 S1 81.19(11) . . ?
N1 Ru01 Cl1 86.11(13) . . ?
N1 Ru01 Cl2 82.18(13) . . ?
P1 Ru01 P2 100.99(5) . . ?
P1 Ru01 S1 162.80(4) . . ?
P1 Ru01 Cl1 92.53(5) . . ?
P1 Ru01 Cl2 94.24(5) . . ?
P2 Ru01 S1 95.26(5) . . ?
P2 Ru01 Cl1 94.60(5) . . ?
P2 Ru01 Cl2 96.55(5) . . ?
Cl1 Ru01 S1 80.52(5) . . ?
Cl1 Ru01 Cl2 165.61(4) . . ?
Cl2 Ru01 S1 89.40(5) . . ?



####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1401063'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H36 Cl2 N2 P2 Ru, C H2 Cl2'
_chemical_formula_sum            'C38 H38 Cl4 N2 P2 Ru'
_chemical_formula_weight         827.51
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_length_a                   10.341(5)
_cell_length_b                   13.774(5)
_cell_length_c                   14.280(5)
_cell_angle_alpha                72.073(5)
_cell_angle_beta                 73.198(5)
_cell_angle_gamma                74.158(5)
_cell_volume                     1814.4(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.846
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             844.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25651
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.10
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7879
_reflns_number_total             8970
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8970
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0242P)²+1.7405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0636
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.912976(14) 0.204090(10) 0.820437(10) 0.00896(4) Uani 1 1 d . . .
Cl1 Cl 0.97606(4) 0.37311(3) 0.76116(3) 0.01301(9) Uani 1 1 d . . .
P1 P 1.09789(5) 0.13268(3) 0.71128(4) 0.01145(9) Uani 1 1 d . . .
Cl2 Cl 0.86215(5) 0.03516(3) 0.91271(3) 0.01671(9) Uani 1 1 d . . .
P2 P 0.74061(4) 0.25263(3) 0.73255(3) 0.00993(9) Uani 1 1 d . . .
N2 N 1.06084(15) 0.16429(12) 0.91267(11) 0.0113(3) Uani 1 1 d . . .
C25 C 1.18125(18) 0.20582(14) 0.58739(14) 0.0131(3) Uani 1 1 d . . .
N1 N 0.79369(16) 0.24337(12) 0.95781(12) 0.0156(3) Uani 1 1 d . . .
H1 H 0.7800 0.3151 0.9311 0.019 Uiso 1 1 calc R . .
C35 C 0.7812(2) 0.23912(15) 1.12191(15) 0.0193(4) Uani 1 1 d . . .
H35 H 0.8117 0.2377 1.1791 0.023 Uiso 1 1 calc R . .
C2 C 0.6925(2) 0.11012(14) 0.64579(15) 0.0164(4) Uani 1 1 d . . .
H0aa H 0.7381 0.1479 0.5828 0.020 Uiso 1 1 calc R . .
C22 C 1.1405(2) -0.17696(15) 0.63014(16) 0.0241(4) Uani 1 1 d . . .
H22 H 1.1492 -0.2398 0.6122 0.029 Uiso 1 1 calc R . .
C37 C 0.6512(2) 0.24235(16) 1.01496(15) 0.0201(4) Uani 1 1 d . . .
H37 H 0.5746 0.2432 0.9905 0.024 Uiso 1 1 calc R . .
C36 C 0.6526(2) 0.23963(15) 1.11918(15) 0.0202(4) Uani 1 1 d . . .
H36 H 0.5752 0.2385 1.1748 0.024 Uiso 1 1 calc R . .
C13 C 0.76325(18) 0.32855(13) 0.59975(13) 0.0121(3) Uani 1 1 d . . .
C34 C 0.86490(19) 0.24116(13) 1.02099(14) 0.0134(3) Uani 1 1 d . . .
C26 C 1.1707(2) 0.18917(15) 0.49824(15) 0.0179(4) Uani 1 1 d . . .
H26 H 1.1204 0.1394 0.5017 0.021 Uiso 1 1 calc R . .
C1 C 0.66753(18) 0.14541(13) 0.73214(14) 0.0126(3) Uani 1 1 d . . .
C18 C 0.65649(19) 0.35581(14) 0.54850(14) 0.0147(4) Uani 1 1 d . . .
H18 H 0.5727 0.3322 0.5816 0.018 Uiso 1 1 calc R . .
C14 C 0.88373(19) 0.36659(14) 0.55100(14) 0.0136(3) Uani 1 1 d . . .
H14 H 0.9560 0.3504 0.5854 0.016 Uiso 1 1 calc R . .
C10 C 0.3678(2) 0.49100(16) 0.85707(16) 0.0218(4) Uani 1 1 d . . .
H10 H 0.2931 0.5412 0.8820 0.026 Uiso 1 1 calc R . .
C8 C 0.45215(19) 0.33357(15) 0.79957(14) 0.0161(4) Uani 1 1 d . . .
H8 H 0.4342 0.2764 0.7849 0.019 Uiso 1 1 calc R . .
C24 C 1.2439(2) -0.04468(15) 0.64036(14) 0.0180(4) Uani 1 1 d . . .
H24 H 1.3237 -0.0177 0.6297 0.022 Uiso 1 1 calc R . .
C3 C 0.6515(2) 0.02000(15) 0.65073(16) 0.0210(4) Uani 1 1 d . . .
H3 H 0.6690 -0.0032 0.5913 0.025 Uiso 1 1 calc R . .
C29 C 1.3146(2) 0.33678(16) 0.48667(16) 0.0229(4) Uani 1 1 d . . .
H29 H 1.3632 0.3879 0.4827 0.027 Uiso 1 1 calc R . .
C30 C 1.2531(2) 0.28131(15) 0.58028(15) 0.0187(4) Uani 1 1 d . . .
H30 H 1.2598 0.2946 0.6400 0.022 Uiso 1 1 calc R . .
C7 C 0.58803(18) 0.34297(14) 0.78422(13) 0.0126(3) Uani 1 1 d . . .
C32 C 1.20463(18) 0.16251(14) 0.85588(14) 0.0140(4) Uani 1 1 d . . .
H32A H 1.2678 0.1338 0.9027 0.017 Uiso 1 1 calc R . .
H32B H 1.2173 0.2340 0.8181 0.017 Uiso 1 1 calc R . .
C27 C 1.2333(2) 0.24492(16) 0.40472(16) 0.0241(4) Uani 1 1 d . . .
H27 H 1.2263 0.2326 0.3446 0.029 Uiso 1 1 calc R . .
C15 C 0.8991(2) 0.42826(14) 0.45209(14) 0.0165(4) Uani 1 1 d . . .
H15 H 0.9819 0.4535 0.4193 0.020 Uiso 1 1 calc R . .
C4 C 0.5853(2) -0.03567(15) 0.74215(17) 0.0213(4) Uani 1 1 d . . .
H4 H 0.5580 -0.0974 0.7456 0.026 Uiso 1 1 calc R . .
C11 C 0.5025(2) 0.50154(15) 0.84144(16) 0.0215(4) Uani 1 1 d . . .
H11 H 0.5201 0.5591 0.8557 0.026 Uiso 1 1 calc R . .
C19 C 1.1135(2) 0.00919(14) 0.68108(14) 0.0150(4) Uani 1 1 d . . .
C5 C 0.5589(2) -0.00141(15) 0.82872(16) 0.0199(4) Uani 1 1 d . . .
H5 H 0.5131 -0.0395 0.8914 0.024 Uiso 1 1 calc R . .
C33 C 1.01758(19) 0.22944(14) 0.98610(14) 0.0143(4) Uani 1 1 d . . .
H33A H 1.0429 0.2984 0.9536 0.017 Uiso 1 1 calc R . .
H33B H 1.0626 0.1952 1.0438 0.017 Uiso 1 1 calc R . .
C12 C 0.6119(2) 0.42831(15) 0.80509(15) 0.0181(4) Uani 1 1 d . . .
H12 H 0.7039 0.4363 0.7943 0.022 Uiso 1 1 calc R . .
C9 C 0.3425(2) 0.40695(16) 0.83616(16) 0.0206(4) Uani 1 1 d . . .
H9 H 0.2504 0.3994 0.8468 0.025 Uiso 1 1 calc R . .
C23 C 1.2565(2) -0.13753(15) 0.61553(15) 0.0220(4) Uani 1 1 d . . .
H23 H 1.3450 -0.1739 0.5885 0.026 Uiso 1 1 calc R . .
C28 C 1.3060(2) 0.31842(16) 0.39887(16) 0.0243(4) Uani 1 1 d . . .
H28 H 1.3496 0.3560 0.3350 0.029 Uiso 1 1 calc R . .
C17 C 0.6720(2) 0.41694(14) 0.44990(14) 0.0158(4) Uani 1 1 d . . .
C20 C 0.9987(2) -0.03205(15) 0.69660(15) 0.0191(4) Uani 1 1 d . . .
H20 H 0.9101 0.0031 0.7250 0.023 Uiso 1 1 calc R . .
C31 C 1.23553(19) 0.09440(15) 0.78319(15) 0.0159(4) Uani 1 1 d . . .
H31A H 1.2418 0.0205 0.8214 0.019 Uiso 1 1 calc R . .
H31B H 1.3255 0.1016 0.7356 0.019 Uiso 1 1 calc R . .
C16 C 0.7939(2) 0.45281(14) 0.40149(15) 0.0168(4) Uani 1 1 d . . .
C6 C 0.59933(19) 0.08858(14) 0.82412(14) 0.0150(4) Uani 1 1 d . . .
H6 H 0.5806 0.1118 0.8837 0.018 Uiso 1 1 calc R . .
C21 C 1.0122(2) -0.12472(16) 0.67086(17) 0.0243(4) Uani 1 1 d . . .
H21 H 0.9327 -0.1520 0.6814 0.029 Uiso 1 1 calc R . .
Cl3 Cl 0.72434(6) 0.69781(5) 0.87772(5) 0.03635(14) Uani 1 1 d . . .
Cl4B Cl 0.9874(9) 0.5630(9) 0.9044(12) 0.057(3) Uani 0.230(10) 1 d P A 1
C38B C 0.8355(13) 0.5837(9) 0.8654(6) 0.000 Uiso 0.230(10) 1 d P A 1
H38A H 0.8594 0.5818 0.7935 0.000 Uiso 0.230(10) 1 calc PR A 1
H38B H 0.7878 0.5255 0.9049 0.000 Uiso 0.230(10) 1 calc PR A 1
Cl4A Cl 1.01223(15) 0.59698(19) 0.8565(3) 0.0469(5) Uani 0.770(10) 1 d P A 2
C38A C 0.8526(7) 0.5847(6) 0.8631(7) 0.080(3) Uani 0.770(10) 1 d P A 2
H38C H 0.8287 0.5257 0.9208 0.096 Uiso 0.770(10) 1 calc PR A 2
H38D H 0.8521 0.5675 0.8008 0.096 Uiso 0.770(10) 1 calc PR A 2
H16 H 0.804(2) 0.4944(19) 0.3350(19) 0.024(6) Uiso 1 1 d . . .
H17 H 0.600(2) 0.4330(17) 0.4166(17) 0.017(5) Uiso 1 1 d . . .
H2 H 1.056(2) 0.1044(18) 0.9448(17) 0.016(6) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 2.4205(9) . ?
Ru1 P1 2.2907(8) . ?
Ru1 Cl2 2.4096(9) . ?
Ru1 P2 2.3077(9) . ?
Ru1 N2 2.1530(17) . ?
Ru1 N1 2.1337(17) . ?
P1 C25 1.839(2) . ?
P1 C19 1.835(2) . ?
P1 C31 1.860(2) . ?
P2 C13 1.8441(19) . ?
P2 C1 1.8356(19) . ?
P2 C7 1.8446(19) . ?
N2 C32 1.471(2) . ?
N2 C33 1.481(2) . ?
C25 C26 1.400(3) . ?
C25 C30 1.399(3) . ?
N1 C37 1.465(2) . ?
N1 C34 1.308(2) . ?
C35 C36 1.340(3) . ?
C35 C34 1.447(3) . ?
C2 C1 1.393(3) . ?
C2 C3 1.394(3) . ?
C22 C23 1.385(3) . ?
C22 C21 1.381(3) . ?
C37 C36 1.481(3) . ?
C13 C18 1.403(3) . ?
C13 C14 1.393(3) . ?
C34 C33 1.491(3) . ?
C26 C27 1.390(3) . ?
C1 C6 1.403(3) . ?
C18 C17 1.389(3) . ?
C14 C15 1.395(3) . ?
C10 C11 1.386(3) . ?
C10 C9 1.386(3) . ?
C8 C7 1.394(3) . ?
C8 C9 1.392(3) . ?
C24 C19 1.405(3) . ?
C24 C23 1.393(3) . ?
C3 C4 1.384(3) . ?
C29 C30 1.386(3) . ?
C29 C28 1.384(3) . ?
C7 C12 1.396(3) . ?
C32 C31 1.518(3) . ?
C27 C28 1.387(3) . ?
C15 C16 1.388(3) . ?
C4 C5 1.385(3) . ?
C11 C12 1.388(3) . ?
C19 C20 1.385(3) . ?
C5 C6 1.390(3) . ?
C17 C16 1.392(3) . ?
C20 C21 1.395(3) . ?
Cl3 C38B 1.701(12) . ?
Cl3 C38A 1.773(7) . ?
Cl4B C38B 1.739(13) . ?
Cl4A C38A 1.678(7) . ?

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 93.16(3) . . ?
P1 Ru1 Cl2 91.67(3) . . ?
P1 Ru1 P2 102.16(4) . . ?
Cl2 Ru1 Cl1 167.579(17) . . ?
P2 Ru1 Cl1 94.43(2) . . ?
P2 Ru1 Cl2 95.72(2) . . ?
N2 Ru1 Cl1 85.14(5) . . ?
N2 Ru1 P1 82.82(5) . . ?
N2 Ru1 Cl2 84.12(5) . . ?
N2 Ru1 P2 175.02(4) . . ?
N1 Ru1 Cl1 89.52(5) . . ?
N1 Ru1 P1 158.53(5) . . ?
N1 Ru1 Cl2 81.87(5) . . ?
N1 Ru1 P2 98.86(5) . . ?
N1 Ru1 N2 76.18(7) . . ?
C25 P1 Ru1 124.65(6) . . ?
C25 P1 C31 102.14(9) . . ?
C19 P1 Ru1 124.13(7) . . ?
C19 P1 C25 99.64(9) . . ?
C19 P1 C31 100.09(8) . . ?
C31 P1 Ru1 101.52(7) . . ?
C13 P2 Ru1 122.61(6) . . ?
C13 P2 C7 96.96(8) . . ?
C1 P2 Ru1 115.06(6) . . ?
C1 P2 C13 102.74(8) . . ?
C1 P2 C7 103.08(9) . . ?
C7 P2 Ru1 113.37(7) . . ?
C32 N2 Ru1 114.65(12) . . ?
C32 N2 C33 112.86(14) . . ?
C33 N2 Ru1 110.69(11) . . ?
C26 C25 P1 120.63(14) . . ?
C30 C25 P1 120.71(15) . . ?
C30 C25 C26 118.64(17) . . ?
C37 N1 Ru1 134.71(13) . . ?
C34 N1 Ru1 115.27(13) . . ?
C34 N1 C37 107.01(16) . . ?
C36 C35 C34 106.85(18) . . ?
C1 C2 C3 120.75(18) . . ?
C21 C22 C23 119.80(18) . . ?
N1 C37 C36 105.04(16) . . ?
C35 C36 C37 108.57(17) . . ?
C18 C13 P2 120.99(14) . . ?
C14 C13 P2 120.11(14) . . ?
C14 C13 C18 118.73(17) . . ?
N1 C34 C35 112.53(17) . . ?
N1 C34 C33 118.74(16) . . ?
C35 C34 C33 128.34(17) . . ?
C27 C26 C25 120.49(18) . . ?
C2 C1 P2 122.03(14) . . ?
C2 C1 C6 118.53(17) . . ?
C6 C1 P2 118.93(14) . . ?
C17 C18 C13 120.72(17) . . ?
C13 C14 C15 120.54(17) . . ?
C9 C10 C11 119.75(18) . . ?
C9 C8 C7 120.76(18) . . ?
C23 C24 C19 120.18(19) . . ?
C4 C3 C2 120.05(19) . . ?
C28 C29 C30 120.60(19) . . ?
C29 C30 C25 120.39(19) . . ?
C8 C7 P2 124.36(14) . . ?
C8 C7 C12 118.60(17) . . ?
C12 C7 P2 116.99(14) . . ?
N2 C32 C31 107.67(14) . . ?
C28 C27 C26 120.21(19) . . ?
C16 C15 C14 120.13(18) . . ?
C3 C4 C5 119.99(18) . . ?
C10 C11 C12 120.28(19) . . ?
C24 C19 P1 119.76(14) . . ?
C20 C19 P1 121.37(14) . . ?
C20 C19 C24 118.87(17) . . ?
C4 C5 C6 120.17(19) . . ?
N2 C33 C34 106.13(14) . . ?
C11 C12 C7 120.61(18) . . ?
C10 C9 C8 120.00(18) . . ?
C22 C23 C24 120.25(19) . . ?
C29 C28 C27 119.64(19) . . ?
C18 C17 C16 119.91(18) . . ?
C19 C20 C21 120.57(19) . . ?
C32 C31 P1 110.47(12) . . ?
C15 C16 C17 119.94(18) . . ?
C5 C6 C1 120.51(18) . . ?
C22 C21 C20 120.3(2) . . ?
C38B Cl3 C38A 5.2(6) . . ?
Cl3 C38B Cl4B 114.8(7) . . ?
Cl4A C38A Cl3 113.9(4) . . ?




####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1401064'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H37 N2 O P2 Ru, C H2 Cl2, Cl'
_chemical_formula_sum            'C40 H39 Cl3 N2 O1 P2 Ru'
_chemical_formula_weight         833.09

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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n

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

_cell_length_a                   16.0126(8)
_cell_length_b                   12.4920(7)
_cell_length_c                   19.8380(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.418(2)
_cell_angle_gamma                90.00
_cell_volume                     3925.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.163
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1704.0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.888
_exptl_absorpt_correction_T_max  0.899


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90045
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         27.19
_reflns_number_total             8723
_reflns_number_gt                7498
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0321P)²+8.1708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8723
_refine_ls_number_parameters     450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0934
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.230650(13) 0.940792(19) 0.043741(10) 0.01584(6) Uani 1 1 d . . .
Cl3 Cl 0.87121(6) 0.99723(9) 0.34202(5) 0.0479(2) Uani 1 1 d . . .
Cl2 Cl 0.76785(10) 1.14051(10) 0.24980(7) 0.0803(4) Uani 1 1 d . . .
P1 P 0.20771(4) 0.76292(6) 0.01479(3) 0.01900(15) Uani 1 1 d . . .
O1 O 0.05513(13) 0.9645(2) 0.07564(11) 0.0336(5) Uani 1 1 d . . .
P2 P 0.26160(4) 1.10962(6) 0.09407(4) 0.02114(16) Uani 1 1 d . . .
N1 N 0.35276(15) 0.9086(2) 0.00964(12) 0.0214(5) Uani 1 1 d . . .
N2 N 0.21848(14) 1.0098(2) -0.05781(11) 0.0190(5) Uani 1 1 d . . .
C1 C 0.12306(18) 0.9565(2) 0.06396(14) 0.0224(6) Uani 1 1 d . . .
C88 C 0.35465(18) 0.8051(3) -0.02784(15) 0.0264(7) Uani 1 1 d . . .
H15 H 0.4138 0.7859 -0.0316 0.032 Uiso 1 1 calc R . .
H16 H 0.3234 0.8128 -0.0745 0.032 Uiso 1 1 calc R . .
C2 C 0.31476(18) 0.7171(3) 0.00967(14) 0.0254(6) Uani 1 1 d . . .
H13 H 0.3467 0.7064 0.0558 0.030 Uiso 1 1 calc R . .
H14 H 0.3137 0.6487 -0.0157 0.030 Uiso 1 1 calc R . .
C3 C 0.16097(19) 0.6748(2) 0.07225(14) 0.0238(6) Uani 1 1 d . . .
C4 C 0.1364(3) 0.5702(3) 0.05346(18) 0.0441(9) Uani 1 1 d . . .
H3 H 0.1454 0.5434 0.0103 0.053 Uiso 1 1 calc R . .
C5 C 0.0990(3) 0.5054(3) 0.0972(2) 0.0562(12) Uani 1 1 d . . .
H7 H 0.0826 0.4346 0.0837 0.067 Uiso 1 1 calc R . .
C6 C 0.0855(3) 0.5423(3) 0.15976(17) 0.0405(9) Uani 1 1 d . . .
H6 H 0.0599 0.4975 0.1896 0.049 Uiso 1 1 calc R . .
C7 C 0.1093(2) 0.6456(3) 0.17897(16) 0.0303(7) Uani 1 1 d . . .
H4 H 0.1004 0.6715 0.2224 0.036 Uiso 1 1 calc R . .
C8 C 0.14609(18) 0.7112(3) 0.13560(14) 0.0249(6) Uani 1 1 d . . .
H5 H 0.1614 0.7823 0.1493 0.030 Uiso 1 1 calc R . .
C9 C 0.14878(18) 0.7304(2) -0.06869(13) 0.0205(6) Uani 1 1 d . . .
C10 C 0.1733(2) 0.6525(3) -0.11174(15) 0.0279(7) Uani 1 1 d . . .
H12 H 0.2228 0.6117 -0.0978 0.034 Uiso 1 1 calc R . .
C11 C 0.1258(2) 0.6339(3) -0.17503(16) 0.0319(7) Uani 1 1 d . . .
H11 H 0.1429 0.5803 -0.2041 0.038 Uiso 1 1 calc R . .
C12 C 0.0535(2) 0.6934(3) -0.19595(15) 0.0298(7) Uani 1 1 d . . .
H10 H 0.0217 0.6814 -0.2396 0.036 Uiso 1 1 calc R . .
C13 C 0.02770(19) 0.7702(3) -0.15304(15) 0.0280(7) Uani 1 1 d . . .
H9 H -0.0224 0.8101 -0.1668 0.034 Uiso 1 1 calc R . .
C14 C 0.07527(18) 0.7889(2) -0.08995(14) 0.0239(6) Uani 1 1 d . . .
H8 H 0.0577 0.8420 -0.0608 0.029 Uiso 1 1 calc R . .
C15 C 0.37130(17) 0.9984(3) -0.03408(14) 0.0229(6) Uani 1 1 d . . .
H21 H 0.4159 0.9771 -0.0611 0.027 Uiso 1 1 calc R . .
H22 H 0.3922 1.0604 -0.0054 0.027 Uiso 1 1 calc R . .
C16 C 0.29195(17) 1.0297(2) -0.08157(14) 0.0211(6) Uani 1 1 d . . .
C17 C 0.14648(17) 1.0420(2) -0.09578(14) 0.0212(6) Uani 1 1 d . . .
H20 H 0.0946 1.0297 -0.0791 0.025 Uiso 1 1 calc R . .
C18 C 0.14452(18) 1.0921(3) -0.15793(15) 0.0251(6) Uani 1 1 d . . .
H19 H 0.0924 1.1132 -0.1837 0.030 Uiso 1 1 calc R . .
C19 C 0.21994(19) 1.1109(3) -0.18192(15) 0.0274(7) Uani 1 1 d . . .
H18 H 0.2204 1.1452 -0.2246 0.033 Uiso 1 1 calc R . .
C20 C 0.29452(18) 1.0794(3) -0.14318(14) 0.0249(6) Uani 1 1 d . . .
H17 H 0.3470 1.0918 -0.1588 0.030 Uiso 1 1 calc R . .
C21 C 0.21276(18) 1.1389(3) 0.17020(15) 0.0267(7) Uani 1 1 d . . .
C22 C 0.18996(19) 1.0557(3) 0.21040(15) 0.0316(7) Uani 1 1 d . . .
H27 H 0.1981 0.9835 0.1977 0.038 Uiso 1 1 calc R . .
C23 C 0.1551(2) 1.0783(4) 0.26947(16) 0.0431(10) Uani 1 1 d . . .
H23 H 0.1394 1.0216 0.2969 0.052 Uiso 1 1 calc R . .
C24 C 0.1435(2) 1.1844(4) 0.28789(17) 0.0462(11) Uani 1 1 d . . .
H24 H 0.1188 1.2000 0.3275 0.055 Uiso 1 1 calc R . .
C25 C 0.1678(2) 1.2661(4) 0.24892(18) 0.0428(10) Uani 1 1 d . . .
H25 H 0.1610 1.3382 0.2623 0.051 Uiso 1 1 calc R . .
C26 C 0.20211(19) 1.2445(3) 0.19031(16) 0.0332(8) Uani 1 1 d . . .
H26 H 0.2185 1.3018 0.1636 0.040 Uiso 1 1 calc R . .
C27 C 0.37108(19) 1.1474(3) 0.12616(15) 0.0268(7) Uani 1 1 d . . .
C28 C 0.3967(2) 1.2532(3) 0.13403(17) 0.0350(8) Uani 1 1 d . . .
H32 H 0.3585 1.3092 0.1185 0.042 Uiso 1 1 calc R . .
C29 C 0.4787(2) 1.2779(3) 0.16472(19) 0.0432(9) Uani 1 1 d . . .
H31 H 0.4961 1.3505 0.1698 0.052 Uiso 1 1 calc R . .
C30 C 0.5340(2) 1.1973(4) 0.18755(18) 0.0451(10) Uani 1 1 d . . .
H30 H 0.5896 1.2144 0.2086 0.054 Uiso 1 1 calc R . .
C31 C 0.5094(2) 1.0921(3) 0.18011(16) 0.0372(8) Uani 1 1 d . . .
H29 H 0.5480 1.0366 0.1959 0.045 Uiso 1 1 calc R . .
C32 C 0.42771(18) 1.0667(3) 0.14941(14) 0.0281(7) Uani 1 1 d . . .
H28 H 0.4108 0.9939 0.1444 0.034 Uiso 1 1 calc R . .
C33 C 0.21938(19) 1.2146(3) 0.03484(15) 0.0265(6) Uani 1 1 d . . .
C34 C 0.2671(2) 1.2648(3) -0.00892(16) 0.0332(7) Uani 1 1 d . . .
H37 H 0.3263 1.2532 -0.0039 0.040 Uiso 1 1 calc R . .
C35 C 0.2285(3) 1.3323(3) -0.06030(19) 0.0430(9) Uani 1 1 d . . .
H33 H 0.2619 1.3682 -0.0891 0.052 Uiso 1 1 calc R . .
C36 C 0.1422(3) 1.3472(3) -0.06947(19) 0.0429(9) Uani 1 1 d . . .
H34 H 0.1161 1.3921 -0.1051 0.052 Uiso 1 1 calc R . .
C37 C 0.0936(2) 1.2968(3) -0.02681(18) 0.0389(8) Uani 1 1 d . . .
H35 H 0.0342 1.3073 -0.0331 0.047 Uiso 1 1 calc R . .
C38 C 0.1315(2) 1.2309(3) 0.02510(16) 0.0301(7) Uani 1 1 d . . .
H36 H 0.0978 1.1965 0.0543 0.036 Uiso 1 1 calc R . .
C39 C 0.8691(3) 1.1106(3) 0.2891(2) 0.0538(11) Uani 1 1 d . . .
H39 H 0.8922 1.1728 0.3167 0.065 Uiso 1 1 calc R . .
H38 H 0.9057 1.0977 0.2538 0.065 Uiso 1 1 calc R . .
Cl1 Cl 0.99402(5) 1.30823(7) 0.38830(4) 0.03420(19) Uani 1 1 d . . .
H1 H 0.256(2) 0.895(3) 0.1128(16) 0.024(8) Uiso 1 1 d . . .
H2 H 0.391(2) 0.900(3) 0.0395(19) 0.032(10) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.836(3) . ?
Ru1 N2 2.174(2) . ?
Ru1 N1 2.198(2) . ?
Ru1 P1 2.3108(8) . ?
Ru1 P2 2.3548(8) . ?
Ru1 H1 1.48(3) . ?
Cl3 C39 1.760(4) . ?
Cl2 C39 1.734(5) . ?
P1 C3 1.823(3) . ?
P1 C2 1.824(3) . ?
P1 C9 1.828(3) . ?
O1 C1 1.149(3) . ?
P2 C33 1.823(3) . ?
P2 C21 1.836(3) . ?
P2 C27 1.837(3) . ?
N1 C15 1.474(4) . ?
N1 C88 1.494(4) . ?
N1 H2 0.79(4) . ?
N2 C17 1.343(3) . ?
N2 C16 1.353(3) . ?
C88 C2 1.520(5) . ?
C88 H15 0.9900 . ?
C88 H16 0.9900 . ?
C2 H13 0.9900 . ?
C2 H14 0.9900 . ?
C3 C8 1.390(4) . ?
C3 C4 1.399(5) . ?
C4 C5 1.386(5) . ?
C4 H3 0.9500 . ?
C5 C6 1.370(5) . ?
C5 H7 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.381(4) . ?
C7 H4 0.9500 . ?
C8 H5 0.9500 . ?
C9 C10 1.389(4) . ?
C9 C14 1.397(4) . ?
C10 C11 1.389(4) . ?
C10 H12 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 H10 0.9500 . ?
C13 C14 1.386(4) . ?
C13 H9 0.9500 . ?
C14 H8 0.9500 . ?
C15 C16 1.518(4) . ?
C15 H21 0.9900 . ?
C15 H22 0.9900 . ?
C16 C20 1.377(4) . ?
C17 C18 1.379(4) . ?
C17 H20 0.9500 . ?
C18 C19 1.381(4) . ?
C18 H19 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H18 0.9500 . ?
C20 H17 0.9500 . ?
C21 C22 1.392(5) . ?
C21 C26 1.395(5) . ?
C22 C23 1.399(4) . ?
C22 H27 0.9500 . ?
C23 C24 1.394(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.383(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C32 1.389(5) . ?
C28 C29 1.398(5) . ?
C28 H32 0.9500 . ?
C29 C30 1.373(6) . ?
C29 H31 0.9500 . ?
C30 C31 1.374(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(4) . ?
C31 H29 0.9500 . ?
C32 H28 0.9500 . ?
C33 C34 1.388(5) . ?
C33 C38 1.407(4) . ?
C34 C35 1.395(5) . ?
C34 H37 0.9500 . ?
C35 C36 1.380(6) . ?
C35 H33 0.9500 . ?
C36 C37 1.382(6) . ?
C36 H34 0.9500 . ?
C37 C38 1.387(5) . ?
C37 H35 0.9500 . ?
C38 H36 0.9500 . ?
C39 H39 0.9900 . ?
C39 H38 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
C1 Ru1 N2 101.56(10) . . ?
C1 Ru1 N1 173.02(11) . . ?
N2 Ru1 N1 75.54(9) . . ?
C1 Ru1 P1 92.13(10) . . ?
N2 Ru1 P1 99.30(7) . . ?
N1 Ru1 P1 82.18(7) . . ?
C1 Ru1 P2 87.56(9) . . ?
N2 Ru1 P2 91.29(7) . . ?
N1 Ru1 P2 98.79(7) . . ?
P1 Ru1 P2 169.24(3) . . ?
C1 Ru1 H1 89.0(12) . . ?
N2 Ru1 H1 169.1(12) . . ?
N1 Ru1 H1 94.2(12) . . ?
P1 Ru1 H1 82.8(12) . . ?
P2 Ru1 H1 86.4(12) . . ?
C3 P1 C2 108.67(14) . . ?
C3 P1 C9 103.16(13) . . ?
C2 P1 C9 104.15(13) . . ?
C3 P1 Ru1 119.38(10) . . ?
C2 P1 Ru1 101.50(11) . . ?
C9 P1 Ru1 118.75(10) . . ?
C33 P2 C21 102.95(14) . . ?
C33 P2 C27 106.48(15) . . ?
C21 P2 C27 99.41(13) . . ?
C33 P2 Ru1 109.61(10) . . ?
C21 P2 Ru1 116.03(11) . . ?
C27 P2 Ru1 120.52(11) . . ?
C15 N1 C88 110.2(2) . . ?
C15 N1 Ru1 107.86(17) . . ?
C88 N1 Ru1 113.28(17) . . ?
C15 N1 H2 110(3) . . ?
C88 N1 H2 101(3) . . ?
Ru1 N1 H2 114(3) . . ?
C17 N2 C16 117.9(2) . . ?
C17 N2 Ru1 126.28(19) . . ?
C16 N2 Ru1 115.55(17) . . ?
O1 C1 Ru1 178.5(3) . . ?
N1 C88 C2 110.0(2) . . ?
N1 C88 H15 109.7 . . ?
C2 C88 H15 109.7 . . ?
N1 C88 H16 109.7 . . ?
C2 C88 H16 109.7 . . ?
H15 C88 H16 108.2 . . ?
C88 C2 P1 105.4(2) . . ?
C88 C2 H13 110.7 . . ?
P1 C2 H13 110.7 . . ?
C88 C2 H14 110.7 . . ?
P1 C2 H14 110.7 . . ?
H13 C2 H14 108.8 . . ?
C8 C3 C4 117.9(3) . . ?
C8 C3 P1 120.5(2) . . ?
C4 C3 P1 121.5(2) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H3 119.7 . . ?
C3 C4 H3 119.7 . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 H7 119.7 . . ?
C4 C5 H7 119.7 . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C8 C7 C6 120.5(3) . . ?
C8 C7 H4 119.7 . . ?
C6 C7 H4 119.7 . . ?
C7 C8 C3 120.9(3) . . ?
C7 C8 H5 119.5 . . ?
C3 C8 H5 119.5 . . ?
C10 C9 C14 118.8(3) . . ?
C10 C9 P1 123.9(2) . . ?
C14 C9 P1 117.3(2) . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H12 119.8 . . ?
C11 C10 H12 119.8 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.9(3) . . ?
C13 C12 H10 120.1 . . ?
C11 C12 H10 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C12 C13 H9 120.1 . . ?
C14 C13 H9 120.1 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H8 119.6 . . ?
C9 C14 H8 119.6 . . ?
N1 C15 C16 109.8(2) . . ?
N1 C15 H21 109.7 . . ?
C16 C15 H21 109.7 . . ?
N1 C15 H22 109.7 . . ?
C16 C15 H22 109.7 . . ?
H21 C15 H22 108.2 . . ?
N2 C16 C20 122.2(3) . . ?
N2 C16 C15 115.3(2) . . ?
C20 C16 C15 122.4(2) . . ?
N2 C17 C18 122.9(3) . . ?
N2 C17 H20 118.6 . . ?
C18 C17 H20 118.6 . . ?
C17 C18 C19 118.6(3) . . ?
C17 C18 H19 120.7 . . ?
C19 C18 H19 120.7 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H18 120.4 . . ?
C18 C19 H18 120.4 . . ?
C16 C20 C19 119.2(3) . . ?
C16 C20 H17 120.4 . . ?
C19 C20 H17 120.4 . . ?
C22 C21 C26 119.3(3) . . ?
C22 C21 P2 120.1(2) . . ?
C26 C21 P2 120.5(3) . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H27 120.0 . . ?
C23 C22 H27 120.0 . . ?
C24 C23 C22 119.8(4) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 120.3(4) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.1(3) . . ?
C28 C27 P2 122.4(3) . . ?
C32 C27 P2 118.2(2) . . ?
C27 C28 C29 120.2(4) . . ?
C27 C28 H32 119.9 . . ?
C29 C28 H32 119.9 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H31 120.0 . . ?
C28 C29 H31 120.0 . . ?
C29 C30 C31 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H29 120.0 . . ?
C32 C31 H29 120.0 . . ?
C27 C32 C31 120.3(3) . . ?
C27 C32 H28 119.8 . . ?
C31 C32 H28 119.8 . . ?
C34 C33 C38 118.7(3) . . ?
C34 C33 P2 122.8(3) . . ?
C38 C33 P2 117.5(2) . . ?
C33 C34 C35 120.3(3) . . ?
C33 C34 H37 119.8 . . ?
C35 C34 H37 119.8 . . ?
C36 C35 C34 120.4(4) . . ?
C36 C35 H33 119.8 . . ?
C34 C35 H33 119.8 . . ?
C35 C36 C37 120.0(3) . . ?
C35 C36 H34 120.0 . . ?
C37 C36 H34 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H35 120.0 . . ?
C38 C37 H35 120.0 . . ?
C37 C38 C33 120.5(3) . . ?
C37 C38 H36 119.7 . . ?
C33 C38 H36 119.7 . . ?
Cl2 C39 Cl3 112.1(2) . . ?
Cl2 C39 H39 109.2 . . ?
Cl3 C39 H39 109.2 . . ?
Cl2 C39 H38 109.2 . . ?
Cl3 C39 H38 109.2 . . ?
H39 C39 H38 107.9 . . ?

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
C1 Ru1 P1 C3 -48.72(14) . . . . ?
N2 Ru1 P1 C3 -150.80(12) . . . . ?
N1 Ru1 P1 C3 135.33(13) . . . . ?
P2 Ru1 P1 C3 39.41(19) . . . . ?
C1 Ru1 P1 C2 -168.03(13) . . . . ?
N2 Ru1 P1 C2 89.89(11) . . . . ?
N1 Ru1 P1 C2 16.03(12) . . . . ?
P2 Ru1 P1 C2 -79.90(17) . . . . ?
C1 Ru1 P1 C9 78.64(14) . . . . ?
N2 Ru1 P1 C9 -23.44(12) . . . . ?
N1 Ru1 P1 C9 -97.31(12) . . . . ?
P2 Ru1 P1 C9 166.77(16) . . . . ?
C1 Ru1 P2 C33 -78.15(14) . . . . ?
N2 Ru1 P2 C33 23.36(12) . . . . ?
N1 Ru1 P2 C33 98.93(13) . . . . ?
P1 Ru1 P2 C33 -166.71(16) . . . . ?
C1 Ru1 P2 C21 37.87(14) . . . . ?
N2 Ru1 P2 C21 139.39(12) . . . . ?
N1 Ru1 P2 C21 -145.04(12) . . . . ?
P1 Ru1 P2 C21 -50.69(19) . . . . ?
C1 Ru1 P2 C27 157.81(15) . . . . ?
N2 Ru1 P2 C27 -100.67(13) . . . . ?
N1 Ru1 P2 C27 -25.11(14) . . . . ?
P1 Ru1 P2 C27 69.25(19) . . . . ?
C1 Ru1 N1 C15 99.3(10) . . . . ?
N2 Ru1 N1 C15 33.12(17) . . . . ?
P1 Ru1 N1 C15 134.89(17) . . . . ?
P2 Ru1 N1 C15 -55.94(17) . . . . ?
C1 Ru1 N1 C88 -22.9(10) . . . . ?
N2 Ru1 N1 C88 -89.13(19) . . . . ?
P1 Ru1 N1 C88 12.64(18) . . . . ?
P2 Ru1 N1 C88 -178.18(18) . . . . ?
C1 Ru1 N2 C17 -7.0(3) . . . . ?
N1 Ru1 N2 C17 166.5(3) . . . . ?
P1 Ru1 N2 C17 87.2(2) . . . . ?
P2 Ru1 N2 C17 -94.7(2) . . . . ?
C1 Ru1 N2 C16 167.2(2) . . . . ?
N1 Ru1 N2 C16 -19.4(2) . . . . ?
P1 Ru1 N2 C16 -98.7(2) . . . . ?
P2 Ru1 N2 C16 79.4(2) . . . . ?
N2 Ru1 C1 O1 75(11) . . . . ?
N1 Ru1 C1 O1 10(12) . . . . ?
P1 Ru1 C1 O1 -25(11) . . . . ?
P2 Ru1 C1 O1 165(11) . . . . ?
C15 N1 C88 C2 -166.0(2) . . . . ?
Ru1 N1 C88 C2 -45.0(3) . . . . ?
N1 C88 C2 P1 58.2(3) . . . . ?
C3 P1 C2 C88 -169.76(18) . . . . ?
C9 P1 C2 C88 80.8(2) . . . . ?
Ru1 P1 C2 C88 -43.09(19) . . . . ?
C2 P1 C3 C8 109.9(3) . . . . ?
C9 P1 C3 C8 -140.0(2) . . . . ?
Ru1 P1 C3 C8 -5.7(3) . . . . ?
C2 P1 C3 C4 -72.3(3) . . . . ?
C9 P1 C3 C4 37.8(3) . . . . ?
Ru1 P1 C3 C4 172.1(3) . . . . ?
C8 C3 C4 C5 -0.5(6) . . . . ?
P1 C3 C4 C5 -178.4(3) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 0.1(7) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C3 -0.9(5) . . . . ?
C4 C3 C8 C7 1.0(5) . . . . ?
P1 C3 C8 C7 178.9(2) . . . . ?
C3 P1 C9 C10 -90.9(3) . . . . ?
C2 P1 C9 C10 22.5(3) . . . . ?
Ru1 P1 C9 C10 134.4(2) . . . . ?
C3 P1 C9 C14 89.7(2) . . . . ?
C2 P1 C9 C14 -156.8(2) . . . . ?
Ru1 P1 C9 C14 -45.0(3) . . . . ?
C14 C9 C10 C11 0.6(5) . . . . ?
P1 C9 C10 C11 -178.8(2) . . . . ?
C9 C10 C11 C12 0.2(5) . . . . ?
C10 C11 C12 C13 -1.2(5) . . . . ?
C11 C12 C13 C14 1.3(5) . . . . ?
C12 C13 C14 C9 -0.5(5) . . . . ?
C10 C9 C14 C13 -0.4(4) . . . . ?
P1 C9 C14 C13 179.0(2) . . . . ?
C88 N1 C15 C16 81.7(3) . . . . ?
Ru1 N1 C15 C16 -42.4(3) . . . . ?
C17 N2 C16 C20 -1.2(4) . . . . ?
Ru1 N2 C16 C20 -175.9(2) . . . . ?
C17 N2 C16 C15 175.9(3) . . . . ?
Ru1 N2 C16 C15 1.3(3) . . . . ?
N1 C15 C16 N2 28.1(3) . . . . ?
N1 C15 C16 C20 -154.8(3) . . . . ?
C16 N2 C17 C18 1.3(4) . . . . ?
Ru1 N2 C17 C18 175.3(2) . . . . ?
N2 C17 C18 C19 -0.6(5) . . . . ?
C17 C18 C19 C20 -0.1(5) . . . . ?
N2 C16 C20 C19 0.5(5) . . . . ?
C15 C16 C20 C19 -176.4(3) . . . . ?
C18 C19 C20 C16 0.1(5) . . . . ?
C33 P2 C21 C22 145.0(2) . . . . ?
C27 P2 C21 C22 -105.5(3) . . . . ?
Ru1 P2 C21 C22 25.3(3) . . . . ?
C33 P2 C21 C26 -38.3(3) . . . . ?
C27 P2 C21 C26 71.2(3) . . . . ?
Ru1 P2 C21 C26 -158.0(2) . . . . ?
C26 C21 C22 C23 1.4(4) . . . . ?
P2 C21 C22 C23 178.1(2) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 C21 -0.2(5) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
P2 C21 C26 C25 -177.9(2) . . . . ?
C33 P2 C27 C28 31.6(3) . . . . ?
C21 P2 C27 C28 -75.0(3) . . . . ?
Ru1 P2 C27 C28 157.1(2) . . . . ?
C33 P2 C27 C32 -154.8(2) . . . . ?
C21 P2 C27 C32 98.6(3) . . . . ?
Ru1 P2 C27 C32 -29.2(3) . . . . ?
C32 C27 C28 C29 0.3(5) . . . . ?
P2 C27 C28 C29 173.8(3) . . . . ?
C27 C28 C29 C30 -0.3(5) . . . . ?
C28 C29 C30 C31 0.3(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C28 C27 C32 C31 -0.2(4) . . . . ?
P2 C27 C32 C31 -174.0(2) . . . . ?
C30 C31 C32 C27 0.1(5) . . . . ?
C21 P2 C33 C34 141.7(3) . . . . ?
C27 P2 C33 C34 37.6(3) . . . . ?
Ru1 P2 C33 C34 -94.2(3) . . . . ?
C21 P2 C33 C38 -49.9(3) . . . . ?
C27 P2 C33 C38 -153.9(2) . . . . ?
Ru1 P2 C33 C38 74.2(2) . . . . ?
C38 C33 C34 C35 1.7(5) . . . . ?
P2 C33 C34 C35 170.0(3) . . . . ?
C33 C34 C35 C36 -2.0(5) . . . . ?
C34 C35 C36 C37 1.3(5) . . . . ?
C35 C36 C37 C38 -0.2(5) . . . . ?
C36 C37 C38 C33 -0.1(5) . . . . ?
C34 C33 C38 C37 -0.6(5) . . . . ?
P2 C33 C38 C37 -169.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.696
_refine_diff_density_min         -1.306
_refine_diff_density_rms         0.082
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 113 31 ' '
2 0.940 0.117 0.792 7 1 ' '
3 0.500 0.500 0.000 113 31 ' '
4 0.440 0.383 0.292 7 1 ' '
5 0.559 0.617 0.708 7 1 ' '
6 0.059 0.883 0.208 7 1 ' '
_platon_squeeze_details          ?



####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1401065'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H36 Cl N O2 P2 Ru, C7 H8'
_chemical_formula_sum            'C45 H44 Cl N O2 P2 Ru'
_chemical_formula_weight         829.27
_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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c
_cell_length_a                   21.311(10)
_cell_length_b                   15.163(7)
_cell_length_c                   26.456(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.72(5)
_cell_angle_gamma                90.00
_cell_volume                     7941.9(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8927
_exptl_absorpt_correction_type   Integration
_exptl_absorpt_process_details   'Bruker Quest'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            126879
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.13
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                12162
_reflns_number_total             16227
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1041
_refine_ls_number_reflns         16227
_refine_ls_number_restraints     2642
_refine_ls_R_factor_all          0.0626
_refine_ls_R_factor_gt           0.0383
_refine_ls_restrained_S_all      2.500
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0419P)²+5.4270P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0866
_refine_ls_wR_factor_ref         0.0965
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C0 C 0.1021(3) 0.7098(4) 0.3987(2) 0.0148(12) Uani 1 1 d U . .
C2 C 0.0386(3) 0.7498(4) 0.3767(3) 0.0171(13) Uani 1 1 d U . .
H0aa H 0.0254 0.7782 0.3423 0.026 Uiso 1 1 calc R . .
C3 C -0.0053(3) 0.7484(4) 0.4044(3) 0.0214(14) Uani 1 1 d U . .
H3 H -0.0482 0.7761 0.3891 0.032 Uiso 1 1 calc R . .
C4 C 0.0136(3) 0.7065(5) 0.4543(3) 0.0235(15) Uani 1 1 d U . .
H4 H -0.0169 0.7045 0.4730 0.035 Uiso 1 1 calc R . .
C5 C 0.0765(4) 0.6675(5) 0.4772(3) 0.0238(15) Uani 1 1 d U . .
H5 H 0.0893 0.6395 0.5116 0.036 Uiso 1 1 calc R . .
C6 C 0.1211(3) 0.6693(4) 0.4499(3) 0.0206(14) Uani 1 1 d U . .
H6 H 0.1645 0.6431 0.4659 0.031 Uiso 1 1 calc R . .
C7 C 0.1837(3) 0.8435(4) 0.3012(3) 0.0170(13) Uani 1 1 d U . .
H7 H 0.1797 0.8014 0.2736 0.026 Uiso 1 1 calc R . .
C8 C 0.2036(3) 0.9293(4) 0.2959(3) 0.0211(14) Uani 1 1 d U . .
H8 H 0.2133 0.9454 0.2649 0.032 Uiso 1 1 calc R . .
C9 C 0.2092(3) 0.9913(4) 0.3358(3) 0.0225(15) Uani 1 1 d U . .
H9 H 0.2238 1.0495 0.3326 0.034 Uiso 1 1 calc R . .
C10 C 0.1935(3) 0.9681(4) 0.3804(3) 0.0231(15) Uani 1 1 d U . .
H10 H 0.1966 1.0107 0.4076 0.035 Uiso 1 1 calc R . .
C11 C 0.1731(3) 0.8824(4) 0.3853(3) 0.0189(13) Uani 1 1 d U . .
H11 H 0.1615 0.8673 0.4156 0.028 Uiso 1 1 calc R . .
C12 C 0.1696(3) 0.8186(4) 0.3465(2) 0.0147(12) Uani 1 1 d U . .
C13 C 0.2348(3) 0.6654(4) 0.4058(2) 0.0148(12) Uani 1 1 d U . .
C14 C 0.3164(3) 0.1143(4) 0.2410(3) 0.0205(14) Uani 1 1 d U . .
C14A C 0.2759(3) 0.7215(4) 0.4462(3) 0.0201(14) Uani 1 1 d U . .
H14A H 0.2633 0.7815 0.4467 0.030 Uiso 1 1 calc R . .
C15 C 0.3351(3) 0.6907(5) 0.4857(3) 0.0219(14) Uani 1 1 d U . .
H15 H 0.3624 0.7295 0.5133 0.033 Uiso 1 1 calc R . .
C16 C 0.3545(3) 0.6042(5) 0.4852(3) 0.0214(14) Uani 1 1 d U . .
H16 H 0.3952 0.5834 0.5122 0.032 Uiso 1 1 calc R . .
C17 C 0.3146(3) 0.5479(5) 0.4453(3) 0.0241(15) Uani 1 1 d U . .
H17 H 0.3279 0.4882 0.4447 0.036 Uiso 1 1 calc R . .
C18 C 0.2549(3) 0.5782(4) 0.4057(3) 0.0202(14) Uani 1 1 d U . .
H18 H 0.2277 0.5389 0.3784 0.030 Uiso 1 1 calc R . .
C19 C -0.1107(4) 0.4955(5) 0.3825(3) 0.0375(19) Uani 1 1 d U . .
H19 H -0.1421 0.5242 0.3947 0.056 Uiso 1 1 calc R . .
C20 C -0.1129(4) 0.4106(5) 0.3699(3) 0.0309(17) Uani 1 1 d U . .
H20 H -0.1449 0.3684 0.3717 0.046 Uiso 1 1 calc R . .
C21 C -0.0573(4) 0.3954(5) 0.3531(3) 0.0266(15) Uani 1 1 d U . .
H21 H -0.0456 0.3410 0.3411 0.040 Uiso 1 1 calc R . .
C22 C -0.0249(3) 0.4723(4) 0.3574(3) 0.0203(14) Uani 1 1 d U . .
C23 C 0.0337(3) 0.5020(4) 0.3443(3) 0.0197(13) Uani 1 1 d U . .
H23A H 0.0537 0.4502 0.3331 0.029 Uiso 1 1 calc R . .
H23B H 0.0685 0.5265 0.3776 0.029 Uiso 1 1 calc R . .
C24 C -0.0413(3) 0.5426(4) 0.2507(3) 0.0165(13) Uani 1 1 d U . .
H24A H -0.0593 0.5945 0.2269 0.025 Uiso 1 1 calc R . .
H24B H -0.0778 0.5186 0.2613 0.025 Uiso 1 1 calc R . .
C25 C -0.0187(3) 0.4731(4) 0.2198(3) 0.0180(13) Uani 1 1 d U . .
H25A H -0.0556 0.4596 0.1848 0.027 Uiso 1 1 calc R . .
H25B H -0.0062 0.4181 0.2414 0.027 Uiso 1 1 calc R . .
C26 C 0.0224(3) 0.5578(4) 0.1380(3) 0.0203(14) Uani 1 1 d U . .
C27 C -0.0196(4) 0.5062(5) 0.0959(3) 0.0341(17) Uani 1 1 d U . .
H27 H -0.0342 0.4503 0.1036 0.051 Uiso 1 1 calc R . .
C28 C -0.0404(5) 0.5354(6) 0.0426(3) 0.054(2) Uani 1 1 d U . .
H28 H -0.0695 0.4998 0.0140 0.081 Uiso 1 1 calc R . .
C29 C -0.0191(5) 0.6158(6) 0.0311(3) 0.050(2) Uani 1 1 d U . .
H29 H -0.0330 0.6353 -0.0056 0.076 Uiso 1 1 calc R . .
C30 C 0.0225(4) 0.6683(5) 0.0725(3) 0.0353(18) Uani 1 1 d U . .
H30 H 0.0371 0.7239 0.0644 0.053 Uiso 1 1 calc R . .
C31 C 0.0431(4) 0.6396(4) 0.1260(3) 0.0241(15) Uani 1 1 d U . .
H31 H 0.0714 0.6760 0.1546 0.036 Uiso 1 1 calc R . .
C32 C 0.1463(4) 0.4333(5) 0.1720(3) 0.0266(15) Uani 1 1 d U . .
H32 H 0.1430 0.4851 0.1510 0.040 Uiso 1 1 calc R . .
C33 C 0.1910(4) 0.3670(5) 0.1717(3) 0.0325(17) Uani 1 1 d U . .
H33 H 0.2186 0.3738 0.1508 0.049 Uiso 1 1 calc R . .
C34 C 0.1953(4) 0.2913(5) 0.2015(3) 0.0336(17) Uani 1 1 d U . .
H34 H 0.2257 0.2458 0.2011 0.050 Uiso 1 1 calc R . .
C35 C 0.1553(4) 0.2818(5) 0.2319(3) 0.0306(17) Uani 1 1 d U . .
H35 H 0.1581 0.2293 0.2522 0.046 Uiso 1 1 calc R . .
C36 C 0.1111(4) 0.3480(4) 0.2330(3) 0.0229(14) Uani 1 1 d U . .
H36 H 0.0842 0.3411 0.2544 0.034 Uiso 1 1 calc R . .
C37 C 0.1060(3) 0.4242(4) 0.2030(3) 0.0179(13) Uani 1 1 d U . .
C1 C 0.1718(3) 0.6367(4) 0.2546(2) 0.0160(13) Uani 1 1 d U . .
C38A C 0.3555(4) 0.4782(5) 0.2730(3) 0.0277(16) Uani 1 1 d U . .
H38A H 0.3594 0.5305 0.2547 0.042 Uiso 1 1 calc R . .
C39 C 0.3935(4) 0.4044(4) 0.2718(3) 0.0230(14) Uani 1 1 d U . .
H39 H 0.4229 0.4062 0.2522 0.034 Uiso 1 1 calc R . .
C40 C 0.3888(3) 0.3277(4) 0.2993(3) 0.0179(13) Uani 1 1 d U . .
C41 C 0.3442(3) 0.3263(5) 0.3266(3) 0.0235(14) Uani 1 1 d U . .
H41 H 0.3398 0.2743 0.3450 0.035 Uiso 1 1 calc R . .
C42 C 0.3061(4) 0.4001(5) 0.3271(3) 0.0287(16) Uani 1 1 d U . .
H42 H 0.2757 0.3982 0.3458 0.043 Uiso 1 1 calc R . .
C43 C 0.3119(4) 0.4757(5) 0.3009(3) 0.0281(16) Uani 1 1 d U . .
H43 H 0.2861 0.5263 0.3019 0.042 Uiso 1 1 calc R . .
C44 C 0.4903(3) 0.2337(5) 0.4118(3) 0.0249(15) Uani 1 1 d U . .
H44 H 0.5083 0.2895 0.4079 0.037 Uiso 1 1 calc R . .
C45 C 0.4999(4) 0.2017(5) 0.4633(3) 0.0321(17) Uani 1 1 d U . .
H45 H 0.5244 0.2358 0.4945 0.048 Uiso 1 1 calc R . .
C46 C 0.4741(4) 0.1208(5) 0.4695(3) 0.0403(19) Uani 1 1 d U . .
H46 H 0.4809 0.0991 0.5048 0.060 Uiso 1 1 calc R . .
C47 C 0.4383(4) 0.0713(5) 0.4239(3) 0.0389(18) Uani 1 1 d U . .
H47 H 0.4203 0.0156 0.4281 0.058 Uiso 1 1 calc R . .
C48 C 0.4284(4) 0.1027(5) 0.3721(3) 0.0298(16) Uani 1 1 d U . .
H48 H 0.4040 0.0682 0.3411 0.045 Uiso 1 1 calc R . .
C49 C 0.4542(3) 0.1842(4) 0.3657(3) 0.0215(14) Uani 1 1 d U . .
C50 C 0.5166(3) 0.2653(4) 0.2943(3) 0.0211(14) Uani 1 1 d U . .
H50A H 0.5110 0.3242 0.2769 0.032 Uiso 1 1 calc R . .
H50B H 0.5511 0.2701 0.3315 0.032 Uiso 1 1 calc R . .
C51 C 0.5391(3) 0.1989(4) 0.2614(3) 0.0204(14) Uani 1 1 d U . .
H51A H 0.5780 0.2229 0.2539 0.031 Uiso 1 1 calc R . .
H51B H 0.5538 0.1438 0.2827 0.031 Uiso 1 1 calc R . .
C52 C 0.4727(3) 0.2507(4) 0.1680(3) 0.0207(14) Uani 1 1 d U . .
H52A H 0.4598 0.3055 0.1820 0.031 Uiso 1 1 calc R . .
H52B H 0.4350 0.2344 0.1340 0.031 Uiso 1 1 calc R . .
C53 C 0.5341(3) 0.2682(4) 0.1552(3) 0.0218(14) Uani 1 1 d U . .
C54 C 0.5671(4) 0.3411(5) 0.1505(3) 0.0293(16) Uani 1 1 d U . .
H54 H 0.5560 0.4001 0.1559 0.044 Uiso 1 1 calc R . .
C55 C 0.6220(4) 0.3127(5) 0.1358(3) 0.0322(17) Uani 1 1 d U . .
H55 H 0.6545 0.3492 0.1293 0.048 Uiso 1 1 calc R . .
C56 C 0.6187(4) 0.2251(5) 0.1331(3) 0.0314(17) Uani 1 1 d U . .
H56 H 0.6493 0.1885 0.1242 0.047 Uiso 1 1 calc R . .
C57 C 0.4001(3) 0.0460(4) 0.1044(2) 0.0156(13) Uani 1 1 d U . .
C58 C 0.4588(3) -0.0054(4) 0.1247(3) 0.0168(13) Uani 1 1 d U . .
H58 H 0.4661 -0.0425 0.1553 0.025 Uiso 1 1 calc R . .
C59 C 0.5066(3) -0.0022(4) 0.1002(3) 0.0195(14) Uani 1 1 d U . .
H59 H 0.5462 -0.0375 0.1138 0.029 Uiso 1 1 calc R . .
C60 C 0.4961(3) 0.0523(4) 0.0560(3) 0.0212(14) Uani 1 1 d U . .
H60 H 0.5289 0.0548 0.0396 0.032 Uiso 1 1 calc R . .
C61 C 0.4386(3) 0.1032(4) 0.0357(3) 0.0221(14) Uani 1 1 d U . .
H61 H 0.4319 0.1405 0.0053 0.033 Uiso 1 1 calc R . .
C62 C 0.3904(3) 0.1001(4) 0.0594(3) 0.0195(13) Uani 1 1 d U . .
H62 H 0.3506 0.1349 0.0449 0.029 Uiso 1 1 calc R . .
C63 C 0.3260(3) -0.0646(4) 0.1519(3) 0.0153(13) Uani 1 1 d U . .
C64 C 0.3134(3) -0.0899(4) 0.1977(3) 0.0188(13) Uani 1 1 d U . .
H64 H 0.3182 -0.0480 0.2256 0.028 Uiso 1 1 calc R . .
C65 C 0.2940(3) -0.1754(4) 0.2032(3) 0.0212(14) Uani 1 1 d U . .
H65 H 0.2850 -0.1916 0.2345 0.032 Uiso 1 1 calc R . .
C66 C 0.2878(3) -0.2371(4) 0.1635(3) 0.0220(14) Uani 1 1 d U . .
H66 H 0.2740 -0.2955 0.1672 0.033 Uiso 1 1 calc R . .
C67 C 0.3017(4) -0.2138(5) 0.1181(3) 0.0252(15) Uani 1 1 d U . .
H67 H 0.2977 -0.2564 0.0908 0.038 Uiso 1 1 calc R . .
C68 C 0.3214(3) -0.1282(4) 0.1127(3) 0.0202(14) Uani 1 1 d U . .
H68 H 0.3318 -0.1128 0.0818 0.030 Uiso 1 1 calc R . .
C69 C 0.2641(3) 0.0880(4) 0.0904(3) 0.0168(13) Uani 1 1 d U . .
C70 C 0.2324(4) 0.1640(5) 0.0979(3) 0.0255(15) Uani 1 1 d U . .
H70 H 0.2525 0.1975 0.1303 0.039 Uiso 1 1 calc R . .
C71 C 0.1719(4) 0.1919(5) 0.0589(3) 0.0320(17) Uani 1 1 d U . .
H71 H 0.1506 0.2437 0.0650 0.048 Uiso 1 1 calc R . .
C72 C 0.1423(4) 0.1449(5) 0.0113(3) 0.0274(16) Uani 1 1 d U . .
H72 H 0.1010 0.1644 -0.0155 0.041 Uiso 1 1 calc R . .
C73 C 0.1733(4) 0.0697(5) 0.0031(3) 0.0290(16) Uani 1 1 d U . .
H73 H 0.1535 0.0373 -0.0298 0.043 Uiso 1 1 calc R . .
C74 C 0.2331(4) 0.0410(5) 0.0423(3) 0.0277(16) Uani 1 1 d U . .
H74 H 0.2533 -0.0118 0.0364 0.042 Uiso 1 1 calc R . .
C75 C 0.8159(8) 0.0837(12) 0.4357(8) 0.070(5) Uani 0.610(7) 1 d PU A 1
H75A H 0.8389 0.1107 0.4715 0.105 Uiso 0.610(7) 1 calc PR A 1
H75B H 0.8175 0.1240 0.4072 0.105 Uiso 0.610(7) 1 calc PR A 1
H75C H 0.8386 0.0283 0.4336 0.105 Uiso 0.610(7) 1 calc PR A 1
C76 C 0.7428(9) 0.0649(13) 0.4276(7) 0.047(3) Uani 0.610(7) 1 d PU A 1
C77 C 0.7174(8) 0.0772(10) 0.4675(6) 0.037(3) Uani 0.610(7) 1 d PU A 1
H77 H 0.7461 0.0949 0.5029 0.055 Uiso 0.610(7) 1 calc PR A 1
C78 C 0.6452(9) 0.0627(11) 0.4547(7) 0.049(3) Uani 0.610(7) 1 d PU A 1
H78 H 0.6277 0.0748 0.4822 0.074 Uiso 0.610(7) 1 calc PR A 1
C79 C 0.6045(9) 0.0348(13) 0.4089(7) 0.050(3) Uani 0.610(7) 1 d PU A 1
H79 H 0.5582 0.0239 0.4022 0.076 Uiso 0.610(7) 1 calc PR A 1
C80 C 0.6327(9) 0.0208(13) 0.3679(7) 0.046(3) Uani 0.610(7) 1 d PU A 1
H80 H 0.6039 0.0016 0.3329 0.069 Uiso 0.610(7) 1 calc PR A 1
C81 C 0.6986(8) 0.0339(13) 0.3774(7) 0.040(3) Uani 0.610(7) 1 d PU A 1
H81 H 0.7152 0.0218 0.3495 0.060 Uiso 0.610(7) 1 calc PR A 1
C101 C 0.6505(10) 0.0221(19) 0.3646(7) 0.044(4) Uani 0.390(7) 1 d PGDU A 2
H101 H 0.6186 0.0061 0.3299 0.066 Uiso 0.390(7) 1 calc PR A 2
C100 C 0.6298(8) 0.0329(16) 0.4082(8) 0.049(4) Uani 0.390(7) 1 d PGDU A 2
H100 H 0.5838 0.0242 0.4034 0.074 Uiso 0.390(7) 1 calc PR A 2
C104 C 0.6764(10) 0.0564(15) 0.4590(7) 0.051(4) Uani 0.390(7) 1 d PGDU A 2
C103 C 0.7438(9) 0.0691(15) 0.4662(8) 0.054(5) Uani 0.390(7) 1 d PGDU A 2
H103 H 0.7757 0.0851 0.5009 0.081 Uiso 0.390(7) 1 calc PR A 2
C102 C 0.7645(8) 0.0583(17) 0.4225(9) 0.056(5) Uani 0.390(7) 1 d PGDU A 2
H102 H 0.8105 0.0670 0.4274 0.083 Uiso 0.390(7) 1 calc PR A 2
C105 C 0.7179(11) 0.0348(19) 0.3717(8) 0.048(5) Uani 0.390(7) 1 d PGDU A 2
H105 H 0.7320 0.0274 0.3419 0.072 Uiso 0.390(7) 1 calc PR A 2
C106 C 0.6540(14) 0.055(2) 0.5050(12) 0.083(7) Uani 0.390(7) 1 d PDU A 2
H10A H 0.6052 0.0446 0.4916 0.125 Uiso 0.390(7) 1 calc PR A 2
H10B H 0.6642 0.1121 0.5238 0.125 Uiso 0.390(7) 1 calc PR A 2
H10C H 0.6775 0.0081 0.5302 0.125 Uiso 0.390(7) 1 calc PR A 2
C82 C 0.2561(5) 0.2253(7) 0.4092(3) 0.043(3) Uani 0.610(7) 1 d PGDU A 1
H82 H 0.2484 0.2469 0.3736 0.065 Uiso 0.610(7) 1 calc PR A 1
C83 C 0.3217(4) 0.2159(7) 0.4466(4) 0.048(3) Uani 0.610(7) 1 d PGDU A 1
H83 H 0.3589 0.2309 0.4366 0.071 Uiso 0.610(7) 1 calc PR A 1
C84 C 0.3330(4) 0.1844(7) 0.4986(3) 0.046(3) Uani 0.610(7) 1 d PGDU A 1
H84 H 0.3778 0.1779 0.5241 0.070 Uiso 0.610(7) 1 calc PR A 1
C85 C 0.2786(5) 0.1624(7) 0.5131(3) 0.045(3) Uani 0.610(7) 1 d PGDU A 1
H85 H 0.2863 0.1409 0.5486 0.067 Uiso 0.610(7) 1 calc PR A 1
C86 C 0.2130(4) 0.1718(7) 0.4757(4) 0.041(3) Uani 0.610(7) 1 d PGDU A 1
H86 H 0.1758 0.1568 0.4856 0.062 Uiso 0.610(7) 1 calc PR A 1
C87 C 0.2017(4) 0.2033(7) 0.4237(3) 0.045(3) Uani 0.610(7) 1 d PGDU A 1
C88 C 0.1318(8) 0.2192(14) 0.3845(7) 0.056(4) Uani 0.610(7) 1 d PU A 1
H88A H 0.1334 0.2423 0.3504 0.084 Uiso 0.610(7) 1 calc PR A 1
H88B H 0.1095 0.2622 0.3998 0.084 Uiso 0.610(7) 1 calc PR A 1
H88C H 0.1065 0.1637 0.3773 0.084 Uiso 0.610(7) 1 calc PR A 1
C82A C 0.2702(6) 0.2348(11) 0.4324(6) 0.051(4) Uani 0.390(7) 1 d PGDU A 2
H82A H 0.3140 0.2552 0.4365 0.076 Uiso 0.390(7) 1 calc PR A 2
C83A C 0.2160(8) 0.2491(12) 0.3839(6) 0.054(4) Uani 0.390(7) 1 d PGDU A 2
H83A H 0.2228 0.2793 0.3548 0.081 Uiso 0.390(7) 1 calc PR A 2
C84A C 0.1520(7) 0.2193(13) 0.3778(5) 0.051(5) Uani 0.390(7) 1 d PGDU A 2
H84A H 0.1149 0.2291 0.3446 0.076 Uiso 0.390(7) 1 calc PR A 2
C85A C 0.1421(6) 0.1751(11) 0.4203(6) 0.039(4) Uani 0.390(7) 1 d PGDU A 2
H85A H 0.0983 0.1546 0.4162 0.059 Uiso 0.390(7) 1 calc PR A 2
C86A C 0.1963(8) 0.1607(10) 0.4689(5) 0.045(4) Uani 0.390(7) 1 d PGDU A 2
H86A H 0.1895 0.1305 0.4979 0.068 Uiso 0.390(7) 1 calc PR A 2
C87A C 0.2603(7) 0.1906(11) 0.4749(5) 0.037(3) Uani 0.390(7) 1 d PGDU A 2
C88A C 0.3199(12) 0.1732(16) 0.5280(10) 0.045(5) Uani 0.390(7) 1 d PU A 2
H88D H 0.3612 0.1979 0.5255 0.068 Uiso 0.390(7) 1 calc PR A 2
H88E H 0.3255 0.1095 0.5342 0.068 Uiso 0.390(7) 1 calc PR A 2
H88F H 0.3113 0.2010 0.5582 0.068 Uiso 0.390(7) 1 calc PR A 2
N1 N 0.0166(3) 0.5702(3) 0.3002(2) 0.0149(11) Uani 1 1 d . . .
N2 N 0.4823(3) 0.1790(4) 0.2087(2) 0.0174(12) Uani 1 1 d D . .
O2 O -0.0571(3) 0.5363(3) 0.3755(2) 0.0343(13) Uani 1 1 d . . .
O3 O 0.5652(2) 0.1951(3) 0.1448(2) 0.0280(12) Uani 1 1 d . . .
O1 O 0.2152(2) 0.6471(3) 0.23844(19) 0.0243(11) Uani 1 1 d . . .
O4 O 0.2697(3) 0.1046(3) 0.2531(2) 0.0298(12) Uani 1 1 d . . .
P1 P 0.05450(8) 0.51772(10) 0.20774(6) 0.0139(3) Uani 1 1 d . . .
P2 P 0.15278(8) 0.70247(10) 0.35637(6) 0.0120(3) Uani 1 1 d . . .
P3 P 0.43570(8) 0.22779(11) 0.29720(7) 0.0154(4) Uani 1 1 d . . .
P4 P 0.34420(8) 0.05151(10) 0.14256(6) 0.0135(3) Uani 1 1 d . . .
Cl2 Cl 0.46575(8) 0.00515(10) 0.26496(6) 0.0206(4) Uani 1 1 d . . .
Cl1 Cl 0.02347(8) 0.74074(10) 0.23602(6) 0.0164(3) Uani 1 1 d . . .
Ru1 Ru 0.10286(2) 0.61519(3) 0.277898(19) 0.01133(14) Uani 1 1 d . . .
Ru2 Ru 0.39023(2) 0.13582(3) 0.22325(2) 0.01428(15) Uani 1 1 d . . .
H1 H 0.141(3) 0.530(4) 0.306(3) 0.021 Uiso 1 1 d . . .
H10H H 0.355(3) 0.221(4) 0.192(3) 0.021 Uiso 1 1 d . . .
HN2 H 0.494(3) 0.132(3) 0.196(3) 0.021 Uiso 1 1 d D . .
H2 H 0.003(4) 0.617(5) 0.312(3) 0.021 Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C0 C2 1.398(9) . ?
C0 C6 1.403(9) . ?
C0 P2 1.826(6) . ?
C2 H0aa 0.9500 . ?
C2 C3 1.385(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.390(9) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C7 C8 1.393(9) . ?
C7 C12 1.392(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(9) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(10) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(9) . ?
C12 P2 1.835(6) . ?
C13 C14A 1.392(9) . ?
C13 C18 1.390(9) . ?
C13 P2 1.841(6) . ?
C14 O4 1.160(8) . ?
C14 Ru2 1.831(7) . ?
C14A H14A 0.9500 . ?
C14A C15 1.388(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.378(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.326(11) . ?
C19 O2 1.370(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.429(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.338(9) . ?
C22 C23 1.486(9) . ?
C22 O2 1.374(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 N1 1.499(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.517(8) . ?
C24 N1 1.489(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 P1 1.833(6) . ?
C26 C27 1.385(10) . ?
C26 C31 1.392(9) . ?
C26 P1 1.819(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(9) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.387(10) . ?
C32 C37 1.397(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(10) . ?
C35 H35 0.9500 . ?
C35 C36 1.385(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(9) . ?
C37 P1 1.826(6) . ?
C1 O1 1.164(7) . ?
C1 Ru1 1.822(6) . ?
C38A H38A 0.9500 . ?
C38A C39 1.390(9) . ?
C38A C43 1.384(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.395(9) . ?
C40 C41 1.390(9) . ?
C40 P3 1.827(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(10) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.390(10) . ?
C44 C49 1.395(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.378(11) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(11) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.388(10) . ?
C49 P3 1.830(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.520(9) . ?
C50 P3 1.845(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N2 1.500(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.494(9) . ?
C52 N2 1.490(8) . ?
C53 C54 1.338(9) . ?
C53 O3 1.371(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.430(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.331(11) . ?
C56 H56 0.9500 . ?
C56 O3 1.366(8) . ?
C57 C58 1.400(9) . ?
C57 C62 1.398(9) . ?
C57 P4 1.825(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.397(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.380(9) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(10) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.388(9) . ?
C63 C68 1.393(9) . ?
C63 P4 1.839(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(9) . ?
C65 H65 0.9500 . ?
C65 C66 1.375(9) . ?
C66 H66 0.9500 . ?
C66 C67 1.384(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.389(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.388(9) . ?
C69 C74 1.393(9) . ?
C69 P4 1.838(7) . ?
C70 H70 0.9500 . ?
C70 C71 1.387(10) . ?
C71 H71 0.9500 . ?
C71 C72 1.380(10) . ?
C72 H72 0.9500 . ?
C72 C73 1.374(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.383(10) . ?
C74 H74 0.9500 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 C76 1.52(2) . ?
C76 C77 1.36(2) . ?
C76 C81 1.39(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.47(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.27(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.44(2) . ?
C80 H80 0.9500 . ?
C80 C81 1.35(2) . ?
C81 H81 0.9500 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C101 C105 1.3900 . ?
C100 H100 0.9500 . ?
C100 C104 1.3900 . ?
C104 C103 1.3900 . ?
C104 C106 1.46(4) . ?
C103 H103 0.9500 . ?
C103 C102 1.3900 . ?
C102 H102 0.9500 . ?
C102 C105 1.3900 . ?
C105 H105 0.9500 . ?
C106 H10A 0.9800 . ?
C106 H10B 0.9800 . ?
C106 H10C 0.9800 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 C88 1.486(18) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C82A H82A 0.9500 . ?
C82A C83A 1.3900 . ?
C82A C87A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C84A 1.3900 . ?
C84A H84A 0.9500 . ?
C84A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C87A 1.3900 . ?
C87A C88A 1.53(3) . ?
C88A H88D 0.9800 . ?
C88A H88E 0.9800 . ?
C88A H88F 0.9800 . ?
N1 Ru1 2.235(5) . ?
N1 H2 0.87(7) . ?
N2 Ru2 2.231(5) . ?
N2 HN2 0.86(2) . ?
P1 Ru1 2.2968(16) . ?
P2 Ru1 2.3576(16) . ?
P3 Ru2 2.3039(17) . ?
P4 Ru2 2.3672(17) . ?
Cl2 Ru2 2.5336(16) . ?
Cl1 Ru1 2.5154(15) . ?
Ru1 H1 1.56(6) . ?
Ru2 H10H 1.58(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C0 C6 118.8(6) . . ?
C2 C0 P2 118.2(5) . . ?
C6 C0 P2 122.7(5) . . ?
C0 C2 H0aa 119.6 . . ?
C3 C2 C0 120.8(6) . . ?
C3 C2 H0aa 119.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.8(6) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.3(6) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C6 C5 H5 119.9 . . ?
C0 C6 H6 120.0 . . ?
C5 C6 C0 120.1(6) . . ?
C5 C6 H6 120.0 . . ?
C8 C7 H7 119.6 . . ?
C8 C7 C12 120.7(6) . . ?
C12 C7 H7 119.6 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.8(6) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(6) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 121.0(6) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 P2 119.8(5) . . ?
C11 C12 C7 118.5(6) . . ?
C11 C12 P2 121.6(5) . . ?
C14A C13 P2 121.4(5) . . ?
C18 C13 C14A 118.4(6) . . ?
C18 C13 P2 120.1(5) . . ?
O4 C14 Ru2 176.9(6) . . ?
C13 C14A H14A 119.7 . . ?
C15 C14A C13 120.7(6) . . ?
C15 C14A H14A 119.7 . . ?
C14A C15 H15 119.8 . . ?
C16 C15 C14A 120.4(6) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C18 120.3(6) . . ?
C18 C17 H17 119.8 . . ?
C13 C18 C17 120.6(6) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 H19 124.5 . . ?
C20 C19 O2 111.0(7) . . ?
O2 C19 H19 124.5 . . ?
C19 C20 H20 126.9 . . ?
C19 C20 C21 106.2(6) . . ?
C21 C20 H20 126.9 . . ?
C20 C21 H21 126.5 . . ?
C22 C21 C20 107.0(6) . . ?
C22 C21 H21 126.5 . . ?
C21 C22 C23 134.1(6) . . ?
C21 C22 O2 109.7(6) . . ?
O2 C22 C23 116.0(6) . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
C22 C23 N1 114.1(5) . . ?
H23A C23 H23B 107.6 . . ?
N1 C23 H23A 108.7 . . ?
N1 C23 H23B 108.7 . . ?
H24A C24 H24B 108.2 . . ?
C25 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
N1 C24 H24A 109.6 . . ?
N1 C24 H24B 109.6 . . ?
N1 C24 C25 110.1(5) . . ?
C24 C25 H25A 110.3 . . ?
C24 C25 H25B 110.3 . . ?
C24 C25 P1 107.3(4) . . ?
H25A C25 H25B 108.5 . . ?
P1 C25 H25A 110.3 . . ?
P1 C25 H25B 110.3 . . ?
C27 C26 C31 119.0(6) . . ?
C27 C26 P1 121.0(5) . . ?
C31 C26 P1 119.8(5) . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(7) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 119.9 . . ?
C29 C28 C27 120.2(8) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.2(7) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.9(7) . . ?
C31 C30 H30 120.1 . . ?
C26 C31 H31 119.8 . . ?
C30 C31 C26 120.3(7) . . ?
C30 C31 H31 119.8 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C37 120.3(7) . . ?
C37 C32 H32 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(7) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(7) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.5(7) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(6) . . ?
C37 C36 H36 119.9 . . ?
C32 C37 P1 118.7(5) . . ?
C36 C37 C32 119.0(6) . . ?
C36 C37 P1 122.1(5) . . ?
O1 C1 Ru1 177.0(6) . . ?
C39 C38A H38A 119.9 . . ?
C43 C38A H38A 119.9 . . ?
C43 C38A C39 120.2(7) . . ?
C38A C39 H39 119.9 . . ?
C38A C39 C40 120.3(6) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 P3 122.0(5) . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 P3 119.3(5) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(7) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.7(7) . . ?
C43 C42 H42 119.7 . . ?
C38A C43 H43 120.1 . . ?
C42 C43 C38A 119.7(6) . . ?
C42 C43 H43 120.1 . . ?
C45 C44 H44 119.9 . . ?
C45 C44 C49 120.2(7) . . ?
C49 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.5(7) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.2 . . ?
C45 C46 C47 119.7(7) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.8 . . ?
C46 C47 C48 120.3(8) . . ?
C48 C47 H47 119.8 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.2(7) . . ?
C49 C48 H48 119.9 . . ?
C44 C49 P3 121.2(5) . . ?
C48 C49 C44 119.2(6) . . ?
C48 C49 P3 119.5(5) . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C51 C50 P3 108.5(4) . . ?
P3 C50 H50A 110.0 . . ?
P3 C50 H50B 110.0 . . ?
C50 C51 H51A 109.6 . . ?
C50 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
N2 C51 C50 110.3(5) . . ?
N2 C51 H51A 109.6 . . ?
N2 C51 H51B 109.6 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
N2 C52 H52A 108.9 . . ?
N2 C52 H52B 108.9 . . ?
N2 C52 C53 113.4(5) . . ?
C54 C53 C52 134.6(6) . . ?
C54 C53 O3 109.9(6) . . ?
O3 C53 C52 115.5(6) . . ?
C53 C54 H54 126.6 . . ?
C53 C54 C55 106.7(7) . . ?
C55 C54 H54 126.6 . . ?
C54 C55 H55 126.8 . . ?
C56 C55 C54 106.4(6) . . ?
C56 C55 H55 126.8 . . ?
C55 C56 H56 124.7 . . ?
C55 C56 O3 110.6(6) . . ?
O3 C56 H56 124.7 . . ?
C58 C57 P4 119.1(5) . . ?
C62 C57 C58 118.9(6) . . ?
C62 C57 P4 121.6(5) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(6) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 120.1 . . ?
C60 C59 C58 119.8(6) . . ?
C60 C59 H59 120.1 . . ?
C59 C60 H60 119.7 . . ?
C61 C60 C59 120.5(6) . . ?
C61 C60 H60 119.7 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.3(6) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.3(6) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C68 118.4(6) . . ?
C64 C63 P4 120.0(5) . . ?
C68 C63 P4 121.5(5) . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.7(6) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 119.8 . . ?
C66 C65 C64 120.4(6) . . ?
C66 C65 H65 119.8 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.9(6) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 120.1 . . ?
C66 C67 C68 119.9(6) . . ?
C68 C67 H67 120.1 . . ?
C63 C68 H68 119.6 . . ?
C67 C68 C63 120.7(6) . . ?
C67 C68 H68 119.6 . . ?
C70 C69 C74 117.6(6) . . ?
C70 C69 P4 120.6(5) . . ?
C74 C69 P4 121.8(5) . . ?
C69 C70 H70 119.5 . . ?
C71 C70 C69 121.0(7) . . ?
C71 C70 H70 119.5 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.4(7) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.4 . . ?
C73 C72 C71 119.3(7) . . ?
C73 C72 H72 120.4 . . ?
C72 C73 H73 119.8 . . ?
C72 C73 C74 120.3(7) . . ?
C74 C73 H73 119.8 . . ?
C69 C74 H74 119.3 . . ?
C73 C74 C69 121.3(7) . . ?
C73 C74 H74 119.3 . . ?
C77 C76 C75 123.0(16) . . ?
C77 C76 C81 117.4(16) . . ?
C81 C76 C75 119.6(16) . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C78 119.0(14) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 H78 118.1 . . ?
C79 C78 C77 123.8(16) . . ?
C79 C78 H78 118.1 . . ?
C78 C79 H79 122.0 . . ?
C78 C79 C80 116.0(17) . . ?
C80 C79 H79 122.0 . . ?
C79 C80 H80 118.8 . . ?
C81 C80 C79 122.5(14) . . ?
C81 C80 H80 118.8 . . ?
C76 C81 H81 119.4 . . ?
C80 C81 C76 121.2(16) . . ?
C80 C81 H81 119.4 . . ?
C100 C101 H101 120.0 . . ?
C100 C101 C105 120.0 . . ?
C105 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C104 C100 C101 120.0 . . ?
C104 C100 H100 120.0 . . ?
C100 C104 C103 120.0 . . ?
C100 C104 C106 117.6(14) . . ?
C103 C104 C106 121.9(13) . . ?
C104 C103 H103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C102 H102 120.0 . . ?
C105 C102 C103 120.0 . . ?
C105 C102 H102 120.0 . . ?
C101 C105 H105 120.0 . . ?
C102 C105 C101 120.0 . . ?
C102 C105 H105 120.0 . . ?
C104 C106 H10A 109.5 . . ?
C104 C106 H10B 109.5 . . ?
C104 C106 H10C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C83 C82 H82 120.0 . . ?
C83 C82 C87 120.0 . . ?
C87 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C86 C85 C84 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C82 C87 C88 119.3(9) . . ?
C86 C87 C82 120.0 . . ?
C86 C87 C88 120.5(9) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C83A C82A H82A 120.0 . . ?
C83A C82A C87A 120.0 . . ?
C87A C82A H82A 120.0 . . ?
C82A C83A H83A 120.0 . . ?
C82A C83A C84A 120.0 . . ?
C84A C83A H83A 120.0 . . ?
C83A C84A H84A 120.0 . . ?
C85A C84A C83A 120.0 . . ?
C85A C84A H84A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C86A C85A C84A 120.0 . . ?
C86A C85A H85A 120.0 . . ?
C85A C86A H86A 120.0 . . ?
C87A C86A C85A 120.0 . . ?
C87A C86A H86A 120.0 . . ?
C82A C87A C88A 120.2(14) . . ?
C86A C87A C82A 120.0 . . ?
C86A C87A C88A 119.8(14) . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88E 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C23 N1 Ru1 115.4(4) . . ?
C23 N1 H2 107(5) . . ?
C24 N1 C23 112.0(5) . . ?
C24 N1 Ru1 110.4(4) . . ?
C24 N1 H2 106(5) . . ?
Ru1 N1 H2 105(5) . . ?
C51 N2 Ru2 111.0(4) . . ?
C51 N2 HN2 105(5) . . ?
C52 N2 C51 111.9(5) . . ?
C52 N2 Ru2 116.4(4) . . ?
C52 N2 HN2 108(5) . . ?
Ru2 N2 HN2 103(5) . . ?
C19 O2 C22 106.0(5) . . ?
C56 O3 C53 106.4(5) . . ?
C25 P1 Ru1 104.7(2) . . ?
C26 P1 C25 106.0(3) . . ?
C26 P1 C37 101.5(3) . . ?
C26 P1 Ru1 119.5(2) . . ?
C37 P1 C25 107.3(3) . . ?
C37 P1 Ru1 117.0(2) . . ?
C0 P2 C12 102.6(3) . . ?
C0 P2 C13 101.8(3) . . ?
C0 P2 Ru1 113.5(2) . . ?
C12 P2 C13 102.2(3) . . ?
C12 P2 Ru1 117.5(2) . . ?
C13 P2 Ru1 117.0(2) . . ?
C40 P3 C49 100.9(3) . . ?
C40 P3 C50 106.0(3) . . ?
C40 P3 Ru2 117.7(2) . . ?
C49 P3 C50 106.9(3) . . ?
C49 P3 Ru2 119.4(2) . . ?
C50 P3 Ru2 104.9(2) . . ?
C57 P4 C63 104.1(3) . . ?
C57 P4 C69 102.3(3) . . ?
C57 P4 Ru2 112.7(2) . . ?
C63 P4 Ru2 115.7(2) . . ?
C69 P4 C63 101.8(3) . . ?
C69 P4 Ru2 118.3(2) . . ?
C1 Ru1 N1 171.7(2) . . ?
C1 Ru1 P1 91.1(2) . . ?
C1 Ru1 P2 92.3(2) . . ?
C1 Ru1 Cl1 102.16(19) . . ?
C1 Ru1 H1 88(2) . . ?
N1 Ru1 P1 81.36(14) . . ?
N1 Ru1 P2 94.95(14) . . ?
N1 Ru1 Cl1 82.11(14) . . ?
N1 Ru1 H1 87(2) . . ?
P1 Ru1 P2 173.76(6) . . ?
P1 Ru1 Cl1 95.94(6) . . ?
P1 Ru1 H1 81(2) . . ?
P2 Ru1 Cl1 88.50(5) . . ?
P2 Ru1 H1 93(2) . . ?
Cl1 Ru1 H1 169(2) . . ?
C14 Ru2 N2 172.0(2) . . ?
C14 Ru2 P3 91.2(2) . . ?
C14 Ru2 P4 91.5(2) . . ?
C14 Ru2 Cl2 102.5(2) . . ?
C14 Ru2 H10H 90(2) . . ?
N2 Ru2 P3 81.28(14) . . ?
N2 Ru2 P4 95.77(14) . . ?
N2 Ru2 Cl2 81.22(14) . . ?
N2 Ru2 H10H 87(2) . . ?
P3 Ru2 P4 175.11(6) . . ?
P3 Ru2 Cl2 95.95(6) . . ?
P3 Ru2 H10H 86(2) . . ?
P4 Ru2 Cl2 87.41(6) . . ?
P4 Ru2 H10H 90(2) . . ?
Cl2 Ru2 H10H 168(2) . . ?



####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1401066'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         '(C38 H36 Cl N O P2 Ru S), 1.25(C7 H8)'
_chemical_formula_sum            'C46.75 H46 Cl N O P2 Ru S'
_chemical_formula_weight         868.37
_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'
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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_cell_length_a                   16.2877(7)
_cell_length_b                   16.7911(8)
_cell_length_c                   17.6733(9)
_cell_angle_alpha                73.121(2)
_cell_angle_beta                 77.846(2)
_cell_angle_gamma                61.9460(10)
_cell_volume                     4066.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  0.8968
_exptl_absorpt_correction_T_min  0.8410
_exptl_absorpt_correction_type   Integration
_exptl_absorpt_process_details   'Bruker Quest'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1794
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            174566
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         2.05
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                17299
_reflns_number_total             20300
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     945
_refine_ls_number_reflns         20300
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0256P)²+4.7840P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0637
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C0aa C 0.10635(11) 0.69278(11) 0.40648(10) 0.0117(3) Uani 1 1 d . E .
C1 C 0.19578(12) 0.07542(12) 0.94723(10) 0.0138(3) Uani 1 1 d . . .
C1B C 0.30374(12) 0.42636(11) 0.56840(10) 0.0130(3) Uani 1 1 d . . .
C2 C 0.14070(13) 0.74727(13) 0.34639(11) 0.0177(3) Uani 1 1 d . . .
H0aa H 0.1979 0.7473 0.3506 0.021 Uiso 1 1 calc R . .
C3 C 0.09108(14) 0.80158(14) 0.28017(11) 0.0228(4) Uani 1 1 d . . .
H3 H 0.1146 0.8387 0.2394 0.027 Uiso 1 1 calc R . .
C4 C 0.00774(13) 0.80198(13) 0.27320(11) 0.0203(4) Uani 1 1 d . . .
H4 H -0.0259 0.8395 0.2280 0.024 Uiso 1 1 calc R . .
C5 C -0.02655(12) 0.74734(12) 0.33264(10) 0.0156(3) Uani 1 1 d . . .
H5 H -0.0833 0.7468 0.3279 0.019 Uiso 1 1 calc R . .
C6 C 0.02238(12) 0.69361(11) 0.39886(10) 0.0130(3) Uani 1 1 d . . .
H6 H -0.0016 0.6568 0.4396 0.016 Uiso 1 1 calc R . .
C7 C 0.08551(12) 0.65444(12) 0.57525(10) 0.0135(3) Uani 1 1 d . E .
C8 C 0.01043(13) 0.74221(13) 0.56698(11) 0.0176(3) Uani 1 1 d . . .
H8 H 0.0003 0.7832 0.5162 0.021 Uiso 1 1 calc R . .
C9 C -0.04992(14) 0.77007(14) 0.63290(12) 0.0231(4) Uani 1 1 d . . .
H9 H -0.1009 0.8300 0.6268 0.028 Uiso 1 1 calc R . .
C10 C -0.03601(15) 0.71096(15) 0.70706(12) 0.0256(4) Uani 1 1 d . . .
H10 H -0.0773 0.7302 0.7518 0.031 Uiso 1 1 calc R . .
C11 C 0.03836(15) 0.62362(14) 0.71569(11) 0.0241(4) Uani 1 1 d . . .
H11 H 0.0482 0.5829 0.7666 0.029 Uiso 1 1 calc R . .
C12 C 0.09851(13) 0.59546(13) 0.65046(10) 0.0180(4) Uani 1 1 d . . .
H12 H 0.1492 0.5353 0.6570 0.022 Uiso 1 1 calc R . .
C13 C 0.25891(12) 0.64812(12) 0.49369(10) 0.0138(3) Uani 1 1 d . E .
C14 C 0.23580(14) 0.72933(14) 0.51657(13) 0.0251(4) Uani 1 1 d . . .
H14 H 0.1726 0.7665 0.5325 0.030 Uiso 1 1 calc R . .
C15 C 0.30433(16) 0.75651(16) 0.51635(14) 0.0315(5) Uani 1 1 d . . .
H15 H 0.2876 0.8122 0.5319 0.038 Uiso 1 1 calc R . .
C16 C 0.39685(14) 0.70308(15) 0.49364(12) 0.0238(4) Uani 1 1 d . . .
H16 H 0.4435 0.7219 0.4937 0.029 Uiso 1 1 calc R . .
C17 C 0.42072(13) 0.62241(13) 0.47094(11) 0.0185(4) Uani 1 1 d . . .
H17 H 0.4840 0.5855 0.4552 0.022 Uiso 1 1 calc R . .
C18 C 0.35234(12) 0.59485(12) 0.47101(10) 0.0155(3) Uani 1 1 d . . .
H18 H 0.3695 0.5391 0.4554 0.019 Uiso 1 1 calc R . .
C19 C 0.27264(11) 0.21605(11) 0.57144(10) 0.0130(3) Uani 1 1 d . E .
C20 C 0.28566(12) 0.21880(12) 0.64616(11) 0.0166(3) Uani 1 1 d . . .
H20 H 0.2998 0.2658 0.6510 0.020 Uiso 1 1 calc R . .
C21 C 0.27815(13) 0.15363(13) 0.71358(11) 0.0193(4) Uani 1 1 d . . .
H21 H 0.2883 0.1556 0.7639 0.023 Uiso 1 1 calc R . .
C22 C 0.25578(13) 0.08572(13) 0.70720(11) 0.0200(4) Uani 1 1 d . . .
H22 H 0.2502 0.0414 0.7531 0.024 Uiso 1 1 calc R . .
C23 C 0.24173(13) 0.08278(12) 0.63369(12) 0.0205(4) Uani 1 1 d . . .
H23 H 0.2257 0.0367 0.6294 0.025 Uiso 1 1 calc R . .
C24 C 0.25086(13) 0.14687(12) 0.56591(11) 0.0173(3) Uani 1 1 d . . .
H24 H 0.2422 0.1435 0.5156 0.021 Uiso 1 1 calc R . .
C25 C 0.41231(11) 0.24330(11) 0.45274(10) 0.0120(3) Uani 1 1 d . E .
C26 C 0.47245(12) 0.15608(12) 0.49211(11) 0.0160(3) Uani 1 1 d . . .
H26 H 0.4507 0.1262 0.5407 0.019 Uiso 1 1 calc R . .
C27 C 0.56444(13) 0.11217(13) 0.46076(12) 0.0198(4) Uani 1 1 d . . .
H27 H 0.6051 0.0526 0.4881 0.024 Uiso 1 1 calc R . .
C28 C 0.59670(12) 0.15501(13) 0.39003(11) 0.0187(4) Uani 1 1 d . . .
H28 H 0.6587 0.1241 0.3678 0.022 Uiso 1 1 calc R . .
C29 C 0.53817(13) 0.24347(13) 0.35155(11) 0.0177(3) Uani 1 1 d . . .
H29 H 0.5607 0.2737 0.3037 0.021 Uiso 1 1 calc R . .
C30 C 0.44704(12) 0.28763(12) 0.38293(10) 0.0154(3) Uani 1 1 d . . .
H30 H 0.4077 0.3485 0.3569 0.018 Uiso 1 1 calc R . .
C31 C 0.23068(12) 0.30632(12) 0.40408(10) 0.0136(3) Uani 1 1 d . E .
H31A H 0.2700 0.3105 0.3534 0.016 Uiso 1 1 calc R . .
H31B H 0.2221 0.2494 0.4143 0.016 Uiso 1 1 calc R . .
C32 C 0.13638(12) 0.39058(12) 0.39831(10) 0.0134(3) Uani 1 1 d . E .
H32A H 0.1088 0.3987 0.3502 0.016 Uiso 1 1 calc R . .
H32B H 0.0936 0.3810 0.4451 0.016 Uiso 1 1 calc R . .
C33 C 0.19110(12) 0.50815(12) 0.31669(10) 0.0140(3) Uani 1 1 d . E .
H33A H 0.2590 0.4671 0.3153 0.017 Uiso 1 1 calc R . .
H33B H 0.1829 0.5709 0.3151 0.017 Uiso 1 1 calc R . .
C34 C 0.15702(12) 0.51232(12) 0.24246(10) 0.0146(3) Uani 1 1 d . . .
C36 C 0.07157(15) 0.55296(15) 0.13152(13) 0.0273(4) Uani 1 1 d . . .
H36 H 0.0199 0.5836 0.1003 0.033 Uiso 1 1 calc R A 1
C37 C 0.15919(16) 0.49496(15) 0.11133(12) 0.0262(4) Uani 1 1 d . E .
H37 H 0.1756 0.4776 0.0617 0.031 Uiso 1 1 calc R B 1
C38 C 0.08316(12) 0.27451(11) 1.04799(9) 0.0120(3) Uani 1 1 d . . .
C39 C 0.02060(12) 0.23605(12) 1.06209(10) 0.0159(3) Uani 1 1 d . . .
H39 H 0.0421 0.1746 1.0565 0.019 Uiso 1 1 calc R . .
C40 C -0.07338(13) 0.28708(13) 1.08430(11) 0.0196(4) Uani 1 1 d . . .
H40 H -0.1157 0.2604 1.0938 0.023 Uiso 1 1 calc R . .
C41 C -0.10517(13) 0.37653(13) 1.09253(10) 0.0181(4) Uani 1 1 d . . .
H41 H -0.1692 0.4111 1.1080 0.022 Uiso 1 1 calc R . .
C42 C -0.04367(13) 0.41606(12) 1.07828(10) 0.0167(3) Uani 1 1 d . . .
H42 H -0.0657 0.4777 1.0837 0.020 Uiso 1 1 calc R . .
C43 C 0.05006(12) 0.36543(12) 1.05610(10) 0.0150(3) Uani 1 1 d . . .
H43 H 0.0920 0.3926 1.0464 0.018 Uiso 1 1 calc R . .
C44 C 0.22885(12) 0.28851(11) 0.93375(10) 0.0128(3) Uani 1 1 d . . .
C45 C 0.28442(12) 0.33205(12) 0.93217(11) 0.0161(3) Uani 1 1 d . . .
H45 H 0.3140 0.3194 0.9781 0.019 Uiso 1 1 calc R . .
C46 C 0.29683(13) 0.39362(13) 0.86406(11) 0.0192(4) Uani 1 1 d . . .
H46 H 0.3349 0.4227 0.8635 0.023 Uiso 1 1 calc R . .
C47 C 0.25371(13) 0.41277(13) 0.79694(11) 0.0200(4) Uani 1 1 d . . .
H47 H 0.2614 0.4557 0.7508 0.024 Uiso 1 1 calc R . .
C48 C 0.19925(13) 0.36912(13) 0.79717(11) 0.0201(4) Uani 1 1 d . . .
H48 H 0.1703 0.3817 0.7510 0.024 Uiso 1 1 calc R . .
C49 C 0.18733(13) 0.30708(12) 0.86510(10) 0.0164(3) Uani 1 1 d . . .
H49 H 0.1505 0.2769 0.8649 0.020 Uiso 1 1 calc R . .
C50 C 0.26515(12) 0.21124(11) 1.09901(10) 0.0130(3) Uani 1 1 d . . .
H50A H 0.2668 0.2717 1.0885 0.016 Uiso 1 1 calc R . .
H50B H 0.2315 0.2011 1.1518 0.016 Uiso 1 1 calc R . .
C51 C 0.36378(12) 0.13361(11) 1.09617(10) 0.0129(3) Uani 1 1 d . . .
H51A H 0.3971 0.1448 1.0434 0.016 Uiso 1 1 calc R . .
H51B H 0.3987 0.1315 1.1369 0.016 Uiso 1 1 calc R . .
C52 C 0.32732(12) 0.01446(12) 1.19666(10) 0.0139(3) Uani 1 1 d . . .
H52A H 0.3394 -0.0512 1.2073 0.017 Uiso 1 1 calc R . .
H52B H 0.2590 0.0516 1.2052 0.017 Uiso 1 1 calc R . .
C53 C 0.37449(12) 0.02480(12) 1.25554(10) 0.0148(3) Uani 1 1 d . . .
C54 C 0.46928(13) -0.01981(13) 1.26949(10) 0.0167(2) Uani 1 1 d . . .
H54 H 0.5166 -0.0666 1.2441 0.020 Uiso 1 1 calc R . .
C55 C 0.48452(13) 0.01521(13) 1.32729(10) 0.0167(2) Uani 1 1 d . . .
H55 H 0.5445 -0.0056 1.3439 0.020 Uiso 1 1 calc R . .
C56 C 0.40594(14) 0.08073(14) 1.35632(12) 0.0249(4) Uani 1 1 d . . .
H56 H 0.4044 0.1102 1.3954 0.030 Uiso 1 1 calc R . .
C57 C 0.38316(12) -0.17482(11) 1.13320(10) 0.0125(3) Uani 1 1 d . . .
C58 C 0.47250(12) -0.18361(12) 1.13490(10) 0.0139(3) Uani 1 1 d . . .
H58 H 0.5042 -0.1633 1.0875 0.017 Uiso 1 1 calc R . .
C59 C 0.51527(12) -0.22183(12) 1.20542(11) 0.0165(3) Uani 1 1 d . . .
H59 H 0.5763 -0.2282 1.2059 0.020 Uiso 1 1 calc R . .
C60 C 0.46907(14) -0.25058(14) 1.27494(11) 0.0222(4) Uani 1 1 d . . .
H60 H 0.4979 -0.2758 1.3233 0.027 Uiso 1 1 calc R . .
C61 C 0.38065(14) -0.24246(14) 1.27370(11) 0.0237(4) Uani 1 1 d . . .
H61 H 0.3491 -0.2625 1.3213 0.028 Uiso 1 1 calc R . .
C62 C 0.33775(13) -0.20518(13) 1.20327(11) 0.0185(4) Uani 1 1 d . . .
H62 H 0.2773 -0.2004 1.2029 0.022 Uiso 1 1 calc R . .
C63 C 0.40709(12) -0.16906(12) 0.96678(10) 0.0138(3) Uani 1 1 d . . .
C64 C 0.39438(13) -0.12393(13) 0.88740(11) 0.0167(3) Uani 1 1 d . . .
H64 H 0.3469 -0.0625 0.8743 0.020 Uiso 1 1 calc R . .
C65 C 0.45070(14) -0.16830(14) 0.82713(11) 0.0202(4) Uani 1 1 d . . .
H65 H 0.4408 -0.1375 0.7732 0.024 Uiso 1 1 calc R . .
C66 C 0.52122(14) -0.25733(14) 0.84561(12) 0.0232(4) Uani 1 1 d . . .
H66 H 0.5599 -0.2874 0.8044 0.028 Uiso 1 1 calc R . .
C67 C 0.53525(13) -0.30238(14) 0.92434(12) 0.0227(4) Uani 1 1 d . . .
H67 H 0.5839 -0.3632 0.9370 0.027 Uiso 1 1 calc R . .
C68 C 0.47843(13) -0.25895(12) 0.98496(11) 0.0178(3) Uani 1 1 d . . .
H68 H 0.4881 -0.2904 1.0388 0.021 Uiso 1 1 calc R . .
C69 C 0.23402(12) -0.14884(12) 1.05357(10) 0.0133(3) Uani 1 1 d . . .
C70A C 0.13975(12) -0.08747(12) 1.05428(10) 0.0149(3) Uani 1 1 d . . .
H70A H 0.1211 -0.0234 1.0488 0.018 Uiso 1 1 calc R . .
C71 C 0.07227(13) -0.11918(13) 1.06297(11) 0.0181(4) Uani 1 1 d . . .
H71 H 0.0081 -0.0765 1.0623 0.022 Uiso 1 1 calc R . .
C72 C 0.09828(14) -0.21231(14) 1.07261(11) 0.0212(4) Uani 1 1 d . . .
H72 H 0.0521 -0.2338 1.0792 0.025 Uiso 1 1 calc R . .
C73 C 0.19200(15) -0.27429(14) 1.07259(13) 0.0255(4) Uani 1 1 d . . .
H73 H 0.2101 -0.3384 1.0795 0.031 Uiso 1 1 calc R . .
C74 C 0.25962(14) -0.24296(13) 1.06256(12) 0.0221(4) Uani 1 1 d . . .
H74 H 0.3238 -0.2858 1.0618 0.026 Uiso 1 1 calc R . .
C75 C 0.93395(18) 0.06591(16) 0.18717(14) 0.0356(5) Uani 1 1 d . . .
H75 H 0.9802 0.0218 0.1587 0.043 Uiso 1 1 calc R . .
C76 C 0.84060(19) 0.09955(18) 0.17589(15) 0.0393(6) Uani 1 1 d . . .
H76 H 0.8233 0.0798 0.1391 0.047 Uiso 1 1 calc R . .
C77 C 0.77286(18) 0.1624(2) 0.21881(15) 0.0406(6) Uani 1 1 d . . .
H77 H 0.7087 0.1858 0.2118 0.049 Uiso 1 1 calc R . .
C78 C 0.79929(17) 0.19066(19) 0.27190(15) 0.0380(5) Uani 1 1 d . . .
H78 H 0.7529 0.2331 0.3018 0.046 Uiso 1 1 calc R . .
C79 C 0.89226(17) 0.15773(18) 0.28178(14) 0.0350(5) Uani 1 1 d . . .
H79 H 0.9094 0.1780 0.3183 0.042 Uiso 1 1 calc R . .
C80 C 0.96120(16) 0.09528(16) 0.23912(13) 0.0321(5) Uani 1 1 d . . .
C81 C 1.06324(18) 0.0629(2) 0.24725(16) 0.0475(7) Uani 1 1 d . . .
H81A H 1.0965 -0.0043 0.2523 0.071 Uiso 1 1 calc R . .
H81B H 1.0693 0.0783 0.2946 0.071 Uiso 1 1 calc R . .
H81C H 1.0901 0.0936 0.2002 0.071 Uiso 1 1 calc R . .
C82A C 0.5589(4) 0.4724(4) 0.7757(4) 0.0866(14) Uani 0.50 1 d PG C 1
H82A H 0.6245 0.4352 0.7704 0.104 Uiso 0.50 1 calc PR C 1
C87A C 0.5048(4) 0.4917(4) 0.7157(3) 0.0866(14) Uani 0.50 1 d PG C 1
H87A H 0.5333 0.4677 0.6694 0.104 Uiso 0.50 1 calc PR C 1
C83A C 0.4089(4) 0.5461(4) 0.7234(3) 0.0866(14) Uani 0.50 1 d PG C 1
H83A H 0.3719 0.5592 0.6824 0.104 Uiso 0.50 1 calc PR C 1
C86A C 0.3672(4) 0.5811(4) 0.7911(4) 0.0866(14) Uani 0.50 1 d PG C 1
H86A H 0.3017 0.6183 0.7964 0.104 Uiso 0.50 1 calc PR C 1
C84A C 0.4213(5) 0.5618(5) 0.8511(3) 0.0866(14) Uani 0.50 1 d PG C 1
C85A C 0.5172(4) 0.5075(5) 0.8434(4) 0.0866(14) Uani 0.50 1 d PG C 1
H85A H 0.5542 0.4943 0.8844 0.104 Uiso 0.50 1 calc PR C 1
C88A C 0.3665(8) 0.5847(5) 0.9265(6) 0.0866(14) Uani 0.50 1 d P C 1
H88A H 0.3967 0.6075 0.9518 0.130 Uiso 0.50 1 calc PR C 1
H88B H 0.3633 0.5291 0.9620 0.130 Uiso 0.50 1 calc PR C 1
H88C H 0.3032 0.6326 0.9155 0.130 Uiso 0.50 1 calc PR C 1
C82 C 0.5509(4) 0.4772(4) 0.7293(2) 0.0603(8) Uani 0.50 1 d PG D 2
H82B H 0.5940 0.4505 0.6880 0.072 Uiso 0.50 1 calc PR D 2
C83 C 0.5829(3) 0.4704(4) 0.7989(3) 0.0603(8) Uani 0.50 1 d PG D 2
H83B H 0.6479 0.4391 0.8052 0.072 Uiso 0.50 1 calc PR D 2
C86 C 0.5199(4) 0.5094(5) 0.8592(3) 0.0603(8) Uani 0.50 1 d PG D 2
H86B H 0.5418 0.5047 0.9068 0.072 Uiso 0.50 1 calc PR D 2
C84 C 0.4247(4) 0.5551(4) 0.8499(3) 0.0603(8) Uani 0.50 1 d PG D 2
C85 C 0.3927(3) 0.5619(4) 0.7803(3) 0.0603(8) Uani 0.50 1 d PG D 2
H85B H 0.3276 0.5932 0.7740 0.072 Uiso 0.50 1 calc PR D 2
C87 C 0.4557(4) 0.5229(4) 0.7200(2) 0.0603(8) Uani 0.50 1 d PG D 2
H87B H 0.4338 0.5276 0.6724 0.072 Uiso 0.50 1 calc PR D 2
C88 C 0.3628(7) 0.6106(5) 0.9158(5) 0.0603(8) Uani 0.50 1 d P D 2
H88D H 0.4029 0.6177 0.9452 0.090 Uiso 0.50 1 calc PR D 2
H88E H 0.3297 0.5768 0.9525 0.090 Uiso 0.50 1 calc PR D 2
H88F H 0.3173 0.6719 0.8906 0.090 Uiso 0.50 1 calc PR D 2
S2 S 0.23625(13) 0.45528(16) 0.17393(12) 0.0191(3) Uani 0.50 1 d P E 1
C35 C 0.0729(5) 0.5591(6) 0.2172(6) 0.0287(15) Uani 0.50 1 d P E 1
H35A H 0.0189 0.5930 0.2480 0.034 Uiso 0.50 1 calc PR E 1
C35A C 0.2130(6) 0.4676(8) 0.1825(6) 0.0287(15) Uani 0.50 1 d P E 2
H35B H 0.2771 0.4251 0.1856 0.034 Uiso 0.50 1 calc PR E 2
S2A S 0.04640(12) 0.58202(12) 0.21430(11) 0.0210(3) Uani 0.50 1 d P E 2
N1 N 0.35835(10) 0.04372(10) 1.11144(8) 0.0112(3) Uani 1 1 d . . .
N1B N 0.14661(10) 0.47542(10) 0.39460(8) 0.0115(3) Uani 1 1 d . . .
O1 O 0.14817(9) 0.09277(9) 0.89907(8) 0.0201(3) Uani 1 1 d . . .
O2 O 0.35680(9) 0.40781(9) 0.61228(8) 0.0195(3) Uani 1 1 d . . .
P3 P 0.16887(3) 0.61236(3) 0.49229(2) 0.00977(8) Uani 1 1 d . . .
P4 P 0.28840(3) 0.30154(3) 0.48573(2) 0.01028(8) Uani 1 1 d . . .
P1 P 0.20757(3) 0.20859(3) 1.02170(2) 0.00979(8) Uani 1 1 d . . .
P2 P 0.32443(3) -0.10909(3) 1.04266(2) 0.01045(8) Uani 1 1 d . . .
S1 S 0.31018(4) 0.10363(4) 1.31376(3) 0.03001(12) Uani 1 1 d . . .
Cl2 Cl 0.09085(3) 0.43745(3) 0.58543(2) 0.01400(8) Uani 1 1 d . . .
Cl1 Cl 0.40250(3) 0.05900(3) 0.92189(2) 0.01462(8) Uani 1 1 d . . .
Ru2 Ru 0.225085(9) 0.454203(9) 0.495144(7) 0.00882(3) Uani 1 1 d . E .
Ru1 Ru 0.271230(9) 0.052611(9) 1.021830(7) 0.00915(3) Uani 1 1 d . . .
H1 H 0.1952(16) 0.0445(15) 1.0932(13) 0.023(6) Uiso 1 1 d . . .
H1B H 0.3027(18) 0.4666(18) 0.4312(15) 0.039(7) Uiso 1 1 d . . .
H2 H 0.4147(15) 0.0032(15) 1.1036(12) 0.013(5) Uiso 1 1 d . . .
HNB H 0.0903(17) 0.5176(16) 0.3999(13) 0.021(6) Uiso 1 1 d . . .
C207 C 1.1247(3) 0.0028(3) 0.5094(3) 0.0586(5) Uani 0.50 1 d PG F -1
H20A H 1.1805 0.0044 0.5156 0.070 Uiso 0.50 1 calc PR F -1
C206 C 1.1235(3) -0.0367(3) 0.4509(2) 0.0586(5) Uani 0.50 1 d PG F -1
H20B H 1.1784 -0.0621 0.4171 0.070 Uiso 0.50 1 calc PR F -1
C205 C 1.0420(4) -0.0390(3) 0.4418(2) 0.0586(5) Uani 0.50 1 d PG F -1
H20C H 1.0411 -0.0660 0.4018 0.070 Uiso 0.50 1 calc PR F -1
C201 C 0.9617(3) -0.0018(4) 0.4913(3) 0.0586(5) Uani 0.50 1 d PG F -1
C202 C 0.9629(3) 0.0377(3) 0.5498(3) 0.0586(5) Uani 0.50 1 d PG F -1
H20D H 0.9081 0.0632 0.5836 0.070 Uiso 0.50 1 calc PR F -1
C203 C 1.0445(3) 0.0400(3) 0.5589(2) 0.0586(5) Uani 0.50 1 d PG F -1
H20E H 1.0453 0.0671 0.5989 0.070 Uiso 0.50 1 calc PR F -1
C208 C 0.8745(6) -0.0043(5) 0.4790(4) 0.0586(5) Uani 0.50 1 d P F -1
H20F H 0.8899 -0.0656 0.4716 0.088 Uiso 0.50 1 calc PR F -1
H20G H 0.8471 0.0428 0.4319 0.088 Uiso 0.50 1 calc PR F -1
H20H H 0.8295 0.0083 0.5256 0.088 Uiso 0.50 1 calc PR F -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C0aa C2 1.395(2) . ?
C0aa C6 1.396(2) . ?
C0aa P3 1.8242(17) . ?
C1 O1 1.154(2) . ?
C1 Ru1 1.8280(18) . ?
C1B O2 1.155(2) . ?
C1B Ru2 1.8220(17) . ?
C2 H0aa 0.9500 . ?
C2 C3 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.386(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.394(2) . ?
C7 C12 1.396(2) . ?
C7 P3 1.8312(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.394(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(3) . ?
C13 C18 1.396(2) . ?
C13 P3 1.8342(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.379(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.398(2) . ?
C19 C24 1.397(2) . ?
C19 P4 1.8278(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.393(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.389(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.394(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(2) . ?
C25 C30 1.402(2) . ?
C25 P4 1.8299(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(2) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(2) . ?
C31 P4 1.8455(17) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 N1B 1.492(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.500(2) . ?
C33 N1B 1.496(2) . ?
C34 S2 1.704(2) . ?
C34 C35 1.317(7) . ?
C34 C35A 1.389(9) . ?
C34 S2A 1.709(2) . ?
C36 H36 0.9500 . ?
C36 C37 1.339(3) . ?
C36 C35 1.552(10) . ?
C36 S2A 1.588(3) . ?
C37 H37 0.9500 . ?
C37 S2 1.617(3) . ?
C37 C35A 1.521(11) . ?
C38 C39 1.391(2) . ?
C38 C43 1.401(2) . ?
C38 P1 1.8276(17) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.388(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.398(2) . ?
C44 C49 1.398(2) . ?
C44 P1 1.8265(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.389(2) . ?
C46 H46 0.9500 . ?
C46 C47 1.386(3) . ?
C47 H47 0.9500 . ?
C47 C48 1.390(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.389(2) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.522(2) . ?
C50 P1 1.8338(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 N1 1.496(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.507(2) . ?
C52 N1 1.499(2) . ?
C53 C54 1.404(2) . ?
C53 S1 1.7149(18) . ?
C54 H54 0.9500 . ?
C54 C55 1.430(2) . ?
C55 H55 0.9500 . ?
C55 C56 1.356(3) . ?
C56 H56 0.9500 . ?
C56 S1 1.705(2) . ?
C57 C58 1.398(2) . ?
C57 C62 1.394(2) . ?
C57 P2 1.8218(17) . ?
C58 H58 0.9500 . ?
C58 C59 1.390(2) . ?
C59 H59 0.9500 . ?
C59 C60 1.384(3) . ?
C60 H60 0.9500 . ?
C60 C61 1.386(3) . ?
C61 H61 0.9500 . ?
C61 C62 1.390(3) . ?
C62 H62 0.9500 . ?
C63 C64 1.394(2) . ?
C63 C68 1.399(2) . ?
C63 P2 1.8367(17) . ?
C64 H64 0.9500 . ?
C64 C65 1.392(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(3) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.392(3) . ?
C68 H68 0.9500 . ?
C69 C70A 1.390(2) . ?
C69 C74 1.399(2) . ?
C69 P2 1.8389(17) . ?
C70A H70A 0.9500 . ?
C70A C71 1.395(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.381(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.385(3) . ?
C73 H73 0.9500 . ?
C73 C74 1.389(3) . ?
C74 H74 0.9500 . ?
C75 H75 0.9500 . ?
C75 C76 1.387(4) . ?
C75 C80 1.387(3) . ?
C76 H76 0.9500 . ?
C76 C77 1.387(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.383(4) . ?
C78 H78 0.9500 . ?
C78 C79 1.377(3) . ?
C79 H79 0.9500 . ?
C79 C80 1.387(3) . ?
C80 C81 1.511(3) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82A H82A 0.9500 . ?
C82A C87A 1.3900 . ?
C82A C85A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C86A 1.3900 . ?
C86A H86A 0.9500 . ?
C86A C84A 1.3900 . ?
C84A C85A 1.3900 . ?
C84A C88A 1.480(9) . ?
C85A H85A 0.9500 . ?
C88A H88A 0.9800 . ?
C88A H88B 0.9800 . ?
C88A H88C 0.9800 . ?
C82 H82B 0.9500 . ?
C82 C83 1.3900 . ?
C82 C87 1.3900 . ?
C83 H83B 0.9500 . ?
C83 C86 1.3900 . ?
C86 H86B 0.9500 . ?
C86 C84 1.3900 . ?
C84 C85 1.3900 . ?
C84 C88 1.579(9) . ?
C85 H85B 0.9500 . ?
C85 C87 1.3900 . ?
C87 H87B 0.9500 . ?
C88 H88D 0.9800 . ?
C88 H88E 0.9800 . ?
C88 H88F 0.9800 . ?
C35 H35A 0.9500 . ?
C35A H35B 0.9500 . ?
N1 Ru1 2.2702(14) . ?
N1 H2 0.86(2) . ?
N1B Ru2 2.2536(14) . ?
N1B HNB 0.86(2) . ?
P3 Ru2 2.3554(4) . ?
P4 Ru2 2.3132(4) . ?
P1 Ru1 2.3189(4) . ?
P2 Ru1 2.3663(4) . ?
Cl2 Ru2 2.5009(4) . ?
Cl1 Ru1 2.4937(4) . ?
Ru2 H1B 1.56(3) . ?
Ru1 H1 1.60(2) . ?
C207 H20A 0.9500 . ?
C207 C206 1.3900 . ?
C207 C203 1.3900 . ?
C206 H20B 0.9500 . ?
C206 C205 1.3900 . ?
C205 H20C 0.9500 . ?
C205 C201 1.3900 . ?
C201 C202 1.3900 . ?
C201 C208 1.503(7) . ?
C202 H20D 0.9500 . ?
C202 C203 1.3900 . ?
C203 H20E 0.9500 . ?
C208 H20F 0.9800 . ?
C208 H20G 0.9800 . ?
C208 H20H 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
C2 C0aa C6 119.02(15) . . ?
C2 C0aa P3 124.02(13) . . ?
C6 C0aa P3 116.78(12) . . ?
O1 C1 Ru1 177.63(15) . . ?
O2 C1B Ru2 177.00(15) . . ?
C0aa C2 H0aa 120.1 . . ?
C3 C2 C0aa 119.90(17) . . ?
C3 C2 H0aa 120.1 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.63(17) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.76(17) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.76(16) . . ?
C6 C5 H5 120.1 . . ?
C0aa C6 H6 119.5 . . ?
C5 C6 C0aa 120.93(16) . . ?
C5 C6 H6 119.5 . . ?
C8 C7 C12 118.69(16) . . ?
C8 C7 P3 123.30(13) . . ?
C12 C7 P3 118.01(13) . . ?
C7 C8 H8 119.9 . . ?
C7 C8 C9 120.27(17) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.38(18) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.66(18) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.26(18) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.6 . . ?
C11 C12 C7 120.74(17) . . ?
C11 C12 H12 119.6 . . ?
C14 C13 C18 118.36(16) . . ?
C14 C13 P3 120.97(14) . . ?
C18 C13 P3 120.66(13) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.54(18) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.57(19) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.48(18) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.20(17) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.84(17) . . ?
C17 C18 H18 119.6 . . ?
C20 C19 P4 117.94(13) . . ?
C24 C19 C20 118.47(16) . . ?
C24 C19 P4 123.56(13) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 120.95(17) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.89(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.1 . . ?
C23 C22 C21 119.76(17) . . ?
C23 C22 H22 120.1 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.47(18) . . ?
C24 C23 H23 119.8 . . ?
C19 C24 H24 119.8 . . ?
C23 C24 C19 120.44(17) . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C30 118.75(15) . . ?
C26 C25 P4 123.07(13) . . ?
C30 C25 P4 118.15(13) . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.43(16) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.21(17) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.85(16) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.05(17) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.61(16) . . ?
C29 C30 H30 119.7 . . ?
H31A C31 H31B 108.3 . . ?
C32 C31 H31A 109.9 . . ?
C32 C31 H31B 109.9 . . ?
C32 C31 P4 108.99(11) . . ?
P4 C31 H31A 109.9 . . ?
P4 C31 H31B 109.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N1B C32 C31 110.58(13) . . ?
N1B C32 H32A 109.5 . . ?
N1B C32 H32B 109.5 . . ?
H33A C33 H33B 107.2 . . ?
C34 C33 H33A 107.9 . . ?
C34 C33 H33B 107.9 . . ?
N1B C33 H33A 107.9 . . ?
N1B C33 H33B 107.9 . . ?
N1B C33 C34 117.80(14) . . ?
C33 C34 S2 118.60(15) . . ?
C33 C34 S2A 124.99(14) . . ?
S2 C34 S2A 115.88(13) . . ?
C35 C34 C33 130.1(4) . . ?
C35 C34 S2 111.1(4) . . ?
C35 C34 C35A 104.9(6) . . ?
C35 C34 S2A 6.1(5) . . ?
C35A C34 C33 124.9(5) . . ?
C35A C34 S2 6.5(5) . . ?
C35A C34 S2A 109.8(5) . . ?
C37 C36 H36 127.5 . . ?
C37 C36 C35 104.9(3) . . ?
C37 C36 S2A 119.94(17) . . ?
C35 C36 H36 127.5 . . ?
C35 C36 S2A 15.4(3) . . ?
S2A C36 H36 112.4 . . ?
C36 C37 H37 121.0 . . ?
C36 C37 S2 118.05(17) . . ?
C36 C37 C35A 105.5(3) . . ?
S2 C37 H37 121.0 . . ?
C35A C37 H37 133.5 . . ?
C35A C37 S2 12.7(3) . . ?
C39 C38 C43 118.98(16) . . ?
C39 C38 P1 121.74(13) . . ?
C43 C38 P1 119.27(13) . . ?
C38 C39 H39 119.8 . . ?
C38 C39 C40 120.45(16) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.09(17) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.15(17) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 119.94(17) . . ?
C43 C42 H42 120.0 . . ?
C38 C43 H43 119.8 . . ?
C42 C43 C38 120.39(16) . . ?
C42 C43 H43 119.8 . . ?
C45 C44 P1 122.97(13) . . ?
C49 C44 C45 118.66(16) . . ?
C49 C44 P1 118.37(13) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 C44 120.56(17) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.13(17) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.04(17) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C49 C48 C47 119.85(17) . . ?
C49 C48 H48 120.1 . . ?
C44 C49 H49 119.6 . . ?
C48 C49 C44 120.75(17) . . ?
C48 C49 H49 119.6 . . ?
H50A C50 H50B 108.7 . . ?
C51 C50 H50A 110.5 . . ?
C51 C50 H50B 110.5 . . ?
C51 C50 P1 106.08(11) . . ?
P1 C50 H50A 110.5 . . ?
P1 C50 H50B 110.5 . . ?
C50 C51 H51A 109.9 . . ?
C50 C51 H51B 109.9 . . ?
H51A C51 H51B 108.3 . . ?
N1 C51 C50 108.91(13) . . ?
N1 C51 H51A 109.9 . . ?
N1 C51 H51B 109.9 . . ?
H52A C52 H52B 107.6 . . ?
C53 C52 H52A 108.6 . . ?
C53 C52 H52B 108.6 . . ?
N1 C52 H52A 108.6 . . ?
N1 C52 H52B 108.6 . . ?
N1 C52 C53 114.46(14) . . ?
C52 C53 S1 119.63(13) . . ?
C54 C53 C52 129.04(15) . . ?
C54 C53 S1 111.28(13) . . ?
C53 C54 H54 124.8 . . ?
C53 C54 C55 110.39(16) . . ?
C55 C54 H54 124.8 . . ?
C54 C55 H55 122.9 . . ?
C56 C55 C54 114.15(17) . . ?
C56 C55 H55 122.9 . . ?
C55 C56 H56 124.3 . . ?
C55 C56 S1 111.47(14) . . ?
S1 C56 H56 124.3 . . ?
C58 C57 P2 118.09(13) . . ?
C62 C57 C58 118.98(16) . . ?
C62 C57 P2 122.32(13) . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.49(16) . . ?
C59 C58 H58 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.11(17) . . ?
C60 C59 H59 119.9 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.76(17) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.51(17) . . ?
C62 C61 H61 119.7 . . ?
C57 C62 H62 119.9 . . ?
C61 C62 C57 120.14(17) . . ?
C61 C62 H62 119.9 . . ?
C64 C63 C68 119.01(16) . . ?
C64 C63 P2 117.79(13) . . ?
C68 C63 P2 123.12(13) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.48(17) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.9 . . ?
C66 C65 C64 120.17(18) . . ?
C66 C65 H65 119.9 . . ?
C65 C66 H66 120.1 . . ?
C65 C66 C67 119.82(17) . . ?
C67 C66 H66 120.1 . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.36(18) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 H68 119.9 . . ?
C67 C68 C63 120.16(17) . . ?
C67 C68 H68 119.9 . . ?
C70A C69 C74 118.64(16) . . ?
C70A C69 P2 121.45(13) . . ?
C74 C69 P2 119.91(13) . . ?
C69 C70A H70A 119.7 . . ?
C69 C70A C71 120.50(17) . . ?
C71 C70A H70A 119.7 . . ?
C70A C71 H71 119.8 . . ?
C72 C71 C70A 120.35(17) . . ?
C72 C71 H71 119.8 . . ?
C71 C72 H72 120.2 . . ?
C71 C72 C73 119.70(17) . . ?
C73 C72 H72 120.2 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.23(18) . . ?
C74 C73 H73 119.9 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.57(18) . . ?
C73 C74 H74 119.7 . . ?
C76 C75 H75 119.3 . . ?
C80 C75 H75 119.3 . . ?
C80 C75 C76 121.5(2) . . ?
C75 C76 H76 120.4 . . ?
C77 C76 C75 119.3(2) . . ?
C77 C76 H76 120.4 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(2) . . ?
C78 C77 H77 120.2 . . ?
C77 C78 H78 119.7 . . ?
C79 C78 C77 120.5(2) . . ?
C79 C78 H78 119.7 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.8(2) . . ?
C80 C79 H79 119.6 . . ?
C75 C80 C79 118.2(2) . . ?
C75 C80 C81 121.1(2) . . ?
C79 C80 C81 120.6(2) . . ?
C80 C81 H81A 109.5 . . ?
C80 C81 H81B 109.5 . . ?
C80 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C87A C82A H82A 120.0 . . ?
C87A C82A C85A 120.0 . . ?
C85A C82A H82A 120.0 . . ?
C82A C87A H87A 120.0 . . ?
C83A C87A C82A 120.0 . . ?
C83A C87A H87A 120.0 . . ?
C87A C83A H83A 120.0 . . ?
C86A C83A C87A 120.0 . . ?
C86A C83A H83A 120.0 . . ?
C83A C86A H86A 120.0 . . ?
C83A C86A C84A 120.0 . . ?
C84A C86A H86A 120.0 . . ?
C86A C84A C88A 114.0(7) . . ?
C85A C84A C86A 120.0 . . ?
C85A C84A C88A 124.5(7) . . ?
C82A C85A H85A 120.0 . . ?
C84A C85A C82A 120.0 . . ?
C84A C85A H85A 120.0 . . ?
C83 C82 H82B 120.0 . . ?
C83 C82 C87 120.0 . . ?
C87 C82 H82B 120.0 . . ?
C82 C83 H83B 120.0 . . ?
C82 C83 C86 120.0 . . ?
C86 C83 H83B 120.0 . . ?
C83 C86 H86B 120.0 . . ?
C83 C86 C84 120.0 . . ?
C84 C86 H86B 120.0 . . ?
C86 C84 C88 114.7(5) . . ?
C85 C84 C86 120.0 . . ?
C85 C84 C88 124.5(5) . . ?
C84 C85 H85B 120.0 . . ?
C84 C85 C87 120.0 . . ?
C87 C85 H85B 120.0 . . ?
C82 C87 H87B 120.0 . . ?
C85 C87 C82 120.0 . . ?
C85 C87 H87B 120.0 . . ?
C84 C88 H88D 109.5 . . ?
C84 C88 H88E 109.5 . . ?
C84 C88 H88F 109.5 . . ?
H88D C88 H88E 109.5 . . ?
H88D C88 H88F 109.5 . . ?
H88E C88 H88F 109.5 . . ?
C37 S2 C34 93.01(13) . . ?
C34 C35 C36 112.8(6) . . ?
C34 C35 H35A 123.6 . . ?
C36 C35 H35A 123.6 . . ?
C34 C35A C37 111.7(6) . . ?
C34 C35A H35B 124.2 . . ?
C37 C35A H35B 124.2 . . ?
C36 S2A C34 93.01(13) . . ?
C51 N1 C52 111.35(13) . . ?
C51 N1 Ru1 109.40(10) . . ?
C51 N1 H2 105.7(14) . . ?
C52 N1 Ru1 115.02(10) . . ?
C52 N1 H2 106.3(14) . . ?
Ru1 N1 H2 108.6(14) . . ?
C32 N1B C33 113.33(13) . . ?
C32 N1B Ru2 110.98(10) . . ?
C32 N1B HNB 105.0(15) . . ?
C33 N1B Ru2 110.50(10) . . ?
C33 N1B HNB 107.5(15) . . ?
Ru2 N1B HNB 109.3(15) . . ?
C0aa P3 C7 102.17(8) . . ?
C0aa P3 C13 103.91(8) . . ?
C0aa P3 Ru2 115.59(5) . . ?
C7 P3 C13 102.39(8) . . ?
C7 P3 Ru2 116.10(6) . . ?
C13 P3 Ru2 114.82(6) . . ?
C19 P4 C25 103.02(8) . . ?
C19 P4 C31 107.60(8) . . ?
C19 P4 Ru2 119.09(6) . . ?
C25 P4 C31 102.44(8) . . ?
C25 P4 Ru2 119.15(6) . . ?
C31 P4 Ru2 103.92(6) . . ?
C38 P1 C50 104.10(8) . . ?
C38 P1 Ru1 121.52(6) . . ?
C44 P1 C38 101.38(7) . . ?
C44 P1 C50 104.43(8) . . ?
C44 P1 Ru1 119.53(6) . . ?
C50 P1 Ru1 103.81(5) . . ?
C57 P2 C63 103.01(8) . . ?
C57 P2 C69 102.56(8) . . ?
C57 P2 Ru1 113.66(6) . . ?
C63 P2 C69 100.59(8) . . ?
C63 P2 Ru1 118.69(6) . . ?
C69 P2 Ru1 116.09(6) . . ?
C56 S1 C53 92.70(9) . . ?
C1B Ru2 N1B 171.56(6) . . ?
C1B Ru2 P3 89.15(5) . . ?
C1B Ru2 P4 92.34(5) . . ?
C1B Ru2 Cl2 99.86(5) . . ?
C1B Ru2 H1B 86.4(10) . . ?
N1B Ru2 P3 96.09(4) . . ?
N1B Ru2 P4 81.81(4) . . ?
N1B Ru2 Cl2 86.33(4) . . ?
N1B Ru2 H1B 87.4(10) . . ?
P3 Ru2 Cl2 94.724(15) . . ?
P3 Ru2 H1B 85.8(10) . . ?
P4 Ru2 P3 174.243(15) . . ?
P4 Ru2 Cl2 90.500(15) . . ?
P4 Ru2 H1B 88.8(10) . . ?
Cl2 Ru2 H1B 173.7(10) . . ?
C1 Ru1 N1 172.85(6) . . ?
C1 Ru1 P1 91.82(5) . . ?
C1 Ru1 P2 91.60(5) . . ?
C1 Ru1 Cl1 93.88(5) . . ?
C1 Ru1 H1 92.5(8) . . ?
N1 Ru1 P1 81.12(4) . . ?
N1 Ru1 P2 95.56(4) . . ?
N1 Ru1 Cl1 85.41(4) . . ?
N1 Ru1 H1 88.3(8) . . ?
P1 Ru1 P2 170.885(15) . . ?
P1 Ru1 Cl1 93.065(15) . . ?
P1 Ru1 H1 87.7(8) . . ?
P2 Ru1 Cl1 95.133(15) . . ?
P2 Ru1 H1 83.7(8) . . ?
Cl1 Ru1 H1 173.5(8) . . ?
C206 C207 H20A 120.0 . . ?
C206 C207 C203 120.0 . . ?
C203 C207 H20A 120.0 . . ?
C207 C206 H20B 120.0 . . ?
C207 C206 C205 120.0 . . ?
C205 C206 H20B 120.0 . . ?
C206 C205 H20C 120.0 . . ?
C206 C205 C201 120.0 . . ?
C201 C205 H20C 120.0 . . ?
C205 C201 C208 118.6(4) . . ?
C202 C201 C205 120.0 . . ?
C202 C201 C208 121.4(4) . . ?
C201 C202 H20D 120.0 . . ?
C201 C202 C203 120.0 . . ?
C203 C202 H20D 120.0 . . ?
C207 C203 H20E 120.0 . . ?
C202 C203 C207 120.0 . . ?
C202 C203 H20E 120.0 . . ?

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
C0aa C2 C3 C4 -0.1(3) . . . . ?
C0aa P3 Ru2 C1B 162.33(8) . . . . ?
C0aa P3 Ru2 N1B -11.04(7) . . . . ?
C0aa P3 Ru2 P4 57.26(17) . . . . ?
C0aa P3 Ru2 Cl2 -97.84(6) . . . . ?
C2 C0aa C6 C5 0.2(3) . . . . ?
C2 C0aa P3 C7 122.75(15) . . . . ?
C2 C0aa P3 C13 16.52(17) . . . . ?
C2 C0aa P3 Ru2 -110.21(14) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C0aa -0.7(3) . . . . ?
C6 C0aa C2 C3 0.2(3) . . . . ?
C6 C0aa P3 C7 -62.10(14) . . . . ?
C6 C0aa P3 C13 -168.33(13) . . . . ?
C6 C0aa P3 Ru2 64.94(14) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C7 P3 Ru2 C1B -78.00(8) . . . . ?
C7 P3 Ru2 N1B 108.63(7) . . . . ?
C7 P3 Ru2 P4 176.93(16) . . . . ?
C7 P3 Ru2 Cl2 21.83(6) . . . . ?
C8 C7 C12 C11 -0.3(3) . . . . ?
C8 C7 P3 C0aa -17.24(17) . . . . ?
C8 C7 P3 C13 90.17(16) . . . . ?
C8 C7 P3 Ru2 -143.94(13) . . . . ?
C8 C9 C10 C11 0.0(3) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C10 C11 C12 C7 0.2(3) . . . . ?
C12 C7 C8 C9 0.2(3) . . . . ?
C12 C7 P3 C0aa 163.10(14) . . . . ?
C12 C7 P3 C13 -89.49(15) . . . . ?
C12 C7 P3 Ru2 36.39(16) . . . . ?
C13 C14 C15 C16 -0.2(4) . . . . ?
C13 P3 Ru2 C1B 41.33(8) . . . . ?
C13 P3 Ru2 N1B -132.04(7) . . . . ?
C13 P3 Ru2 P4 -63.75(17) . . . . ?
C13 P3 Ru2 Cl2 141.15(6) . . . . ?
C14 C13 C18 C17 -0.3(3) . . . . ?
C14 C13 P3 C0aa 72.80(17) . . . . ?
C14 C13 P3 C7 -33.27(17) . . . . ?
C14 C13 P3 Ru2 -159.99(14) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C16 C17 C18 C13 0.2(3) . . . . ?
C18 C13 C14 C15 0.3(3) . . . . ?
C18 C13 P3 C0aa -106.56(15) . . . . ?
C18 C13 P3 C7 147.37(14) . . . . ?
C18 C13 P3 Ru2 20.65(16) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 P4 Ru2 C1B 66.61(8) . . . . ?
C19 P4 Ru2 N1B -119.50(7) . . . . ?
C19 P4 Ru2 P3 171.53(16) . . . . ?
C19 P4 Ru2 Cl2 -33.28(6) . . . . ?
C20 C19 C24 C23 0.5(3) . . . . ?
C20 C19 P4 C25 90.48(14) . . . . ?
C20 C19 P4 C31 -161.75(13) . . . . ?
C20 C19 P4 Ru2 -44.02(15) . . . . ?
C20 C21 C22 C23 0.5(3) . . . . ?
C21 C22 C23 C24 0.7(3) . . . . ?
C22 C23 C24 C19 -1.2(3) . . . . ?
C24 C19 C20 C21 0.7(3) . . . . ?
C24 C19 P4 C25 -87.71(16) . . . . ?
C24 C19 P4 C31 20.06(17) . . . . ?
C24 C19 P4 Ru2 137.79(13) . . . . ?
C25 C26 C27 C28 -0.1(3) . . . . ?
C25 P4 Ru2 C1B -60.66(8) . . . . ?
C25 P4 Ru2 N1B 113.22(7) . . . . ?
C25 P4 Ru2 P3 44.26(18) . . . . ?
C25 P4 Ru2 Cl2 -160.55(6) . . . . ?
C26 C25 C30 C29 3.3(3) . . . . ?
C26 C25 P4 C19 -2.59(16) . . . . ?
C26 C25 P4 C31 -114.23(15) . . . . ?
C26 C25 P4 Ru2 131.87(13) . . . . ?
C26 C27 C28 C29 2.3(3) . . . . ?
C27 C28 C29 C30 -1.6(3) . . . . ?
C28 C29 C30 C25 -1.2(3) . . . . ?
C30 C25 C26 C27 -2.7(3) . . . . ?
C30 C25 P4 C19 175.11(14) . . . . ?
C30 C25 P4 C31 63.47(15) . . . . ?
C30 C25 P4 Ru2 -50.42(15) . . . . ?
C31 C32 N1B C33 72.78(17) . . . . ?
C31 C32 N1B Ru2 -52.25(15) . . . . ?
C31 P4 Ru2 C1B -173.76(8) . . . . ?
C31 P4 Ru2 N1B 0.13(7) . . . . ?
C31 P4 Ru2 P3 -68.84(17) . . . . ?
C31 P4 Ru2 Cl2 86.35(6) . . . . ?
C32 C31 P4 C19 100.85(12) . . . . ?
C32 C31 P4 C25 -150.96(12) . . . . ?
C32 C31 P4 Ru2 -26.32(12) . . . . ?
C32 N1B Ru2 C1B 73.4(4) . . . . ?
C32 N1B Ru2 P3 -158.45(10) . . . . ?
C32 N1B Ru2 P4 26.95(10) . . . . ?
C32 N1B Ru2 Cl2 -64.08(10) . . . . ?
C33 C34 S2 C37 -174.93(16) . . . . ?
C33 C34 C35 C36 172.6(3) . . . . ?
C33 C34 C35A C37 -173.3(4) . . . . ?
C33 C34 S2A C36 174.75(16) . . . . ?
C33 N1B Ru2 C1B -53.2(5) . . . . ?
C33 N1B Ru2 P3 74.95(10) . . . . ?
C33 N1B Ru2 P4 -99.65(10) . . . . ?
C33 N1B Ru2 Cl2 169.31(10) . . . . ?
C34 C33 N1B C32 45.7(2) . . . . ?
C34 C33 N1B Ru2 171.03(12) . . . . ?
C36 C37 S2 C34 1.3(2) . . . . ?
C36 C37 C35A C34 -2.0(8) . . . . ?
C37 C36 C35 C34 3.7(7) . . . . ?
C37 C36 S2A C34 -2.6(2) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C38 P1 Ru1 C1 60.02(8) . . . . ?
C38 P1 Ru1 N1 -121.13(7) . . . . ?
C38 P1 Ru1 P2 -51.93(12) . . . . ?
C38 P1 Ru1 Cl1 154.00(6) . . . . ?
C39 C38 C43 C42 0.3(2) . . . . ?
C39 C38 P1 C44 129.63(15) . . . . ?
C39 C38 P1 C50 -122.15(15) . . . . ?
C39 C38 P1 Ru1 -5.87(17) . . . . ?
C39 C40 C41 C42 0.3(3) . . . . ?
C40 C41 C42 C43 -0.3(3) . . . . ?
C41 C42 C43 C38 0.0(3) . . . . ?
C43 C38 C39 C40 -0.3(3) . . . . ?
C43 C38 P1 C44 -51.96(15) . . . . ?
C43 C38 P1 C50 56.26(15) . . . . ?
C43 C38 P1 Ru1 172.53(11) . . . . ?
C44 C45 C46 C47 0.3(3) . . . . ?
C44 P1 Ru1 C1 -67.83(8) . . . . ?
C44 P1 Ru1 N1 111.02(7) . . . . ?
C44 P1 Ru1 P2 -180(13) . . . . ?
C44 P1 Ru1 Cl1 26.16(7) . . . . ?
C45 C44 C49 C48 -1.4(3) . . . . ?
C45 C44 P1 C38 112.35(15) . . . . ?
C45 C44 P1 C50 4.38(16) . . . . ?
C45 C44 P1 Ru1 -111.02(14) . . . . ?
C45 C46 C47 C48 -1.1(3) . . . . ?
C46 C47 C48 C49 0.7(3) . . . . ?
C47 C48 C49 C44 0.6(3) . . . . ?
C49 C44 C45 C46 1.0(3) . . . . ?
C49 C44 P1 C38 -67.43(15) . . . . ?
C49 C44 P1 C50 -175.40(14) . . . . ?
C49 C44 P1 Ru1 69.20(15) . . . . ?
C50 C51 N1 C52 -71.87(16) . . . . ?
C50 C51 N1 Ru1 56.37(14) . . . . ?
C50 P1 Ru1 C1 176.44(8) . . . . ?
C50 P1 Ru1 N1 -4.71(7) . . . . ?
C50 P1 Ru1 P2 64.50(12) . . . . ?
C50 P1 Ru1 Cl1 -89.57(6) . . . . ?
C51 C50 P1 C38 162.24(11) . . . . ?
C51 C50 P1 C44 -91.82(12) . . . . ?
C51 C50 P1 Ru1 34.16(11) . . . . ?
C51 N1 Ru1 C1 -16.6(5) . . . . ?
C51 N1 Ru1 P1 -25.83(10) . . . . ?
C51 N1 Ru1 P2 162.72(10) . . . . ?
C51 N1 Ru1 Cl1 68.00(10) . . . . ?
C52 C53 C54 C55 176.14(17) . . . . ?
C52 C53 S1 C56 -176.91(15) . . . . ?
C52 N1 Ru1 C1 109.6(5) . . . . ?
C52 N1 Ru1 P1 100.34(11) . . . . ?
C52 N1 Ru1 P2 -71.10(11) . . . . ?
C52 N1 Ru1 Cl1 -165.83(11) . . . . ?
C53 C52 N1 C51 -44.65(19) . . . . ?
C53 C52 N1 Ru1 -169.82(11) . . . . ?
C53 C54 C55 C56 1.2(2) . . . . ?
C54 C53 S1 C56 0.68(15) . . . . ?
C54 C55 C56 S1 -0.7(2) . . . . ?
C55 C56 S1 C53 0.01(17) . . . . ?
C57 C58 C59 C60 -0.8(3) . . . . ?
C57 P2 Ru1 C1 -164.59(8) . . . . ?
C57 P2 Ru1 N1 15.50(7) . . . . ?
C57 P2 Ru1 P1 -52.62(12) . . . . ?
C57 P2 Ru1 Cl1 101.37(6) . . . . ?
C58 C57 C62 C61 0.8(3) . . . . ?
C58 C57 P2 C63 56.96(15) . . . . ?
C58 C57 P2 C69 161.12(13) . . . . ?
C58 C57 P2 Ru1 -72.77(14) . . . . ?
C58 C59 C60 C61 1.0(3) . . . . ?
C59 C60 C61 C62 -0.4(3) . . . . ?
C60 C61 C62 C57 -0.6(3) . . . . ?
C62 C57 C58 C59 -0.2(3) . . . . ?
C62 C57 P2 C63 -132.03(15) . . . . ?
C62 C57 P2 C69 -27.87(17) . . . . ?
C62 C57 P2 Ru1 98.25(15) . . . . ?
C63 C64 C65 C66 -1.2(3) . . . . ?
C63 P2 Ru1 C1 74.09(8) . . . . ?
C63 P2 Ru1 N1 -105.82(7) . . . . ?
C63 P2 Ru1 P1 -173.95(11) . . . . ?
C63 P2 Ru1 Cl1 -19.95(6) . . . . ?
C64 C63 C68 C67 -0.3(3) . . . . ?
C64 C63 P2 C57 -165.07(14) . . . . ?
C64 C63 P2 C69 89.25(15) . . . . ?
C64 C63 P2 Ru1 -38.50(15) . . . . ?
C64 C65 C66 C67 0.4(3) . . . . ?
C65 C66 C67 C68 0.5(3) . . . . ?
C66 C67 C68 C63 -0.5(3) . . . . ?
C68 C63 C64 C65 1.2(3) . . . . ?
C68 C63 P2 C57 18.33(17) . . . . ?
C68 C63 P2 C69 -87.35(16) . . . . ?
C68 C63 P2 Ru1 144.90(13) . . . . ?
C69 C70A C71 C72 1.3(3) . . . . ?
C69 P2 Ru1 C1 -45.98(8) . . . . ?
C69 P2 Ru1 N1 134.11(7) . . . . ?
C69 P2 Ru1 P1 65.98(12) . . . . ?
C69 P2 Ru1 Cl1 -140.02(6) . . . . ?
C70A C69 C74 C73 -0.5(3) . . . . ?
C70A C69 P2 C57 120.76(14) . . . . ?
C70A C69 P2 C63 -133.20(14) . . . . ?
C70A C69 P2 Ru1 -3.76(16) . . . . ?
C70A C71 C72 C73 -0.8(3) . . . . ?
C71 C72 C73 C74 -0.3(3) . . . . ?
C72 C73 C74 C69 1.0(3) . . . . ?
C74 C69 C70A C71 -0.7(3) . . . . ?
C74 C69 P2 C57 -58.30(16) . . . . ?
C74 C69 P2 C63 47.74(16) . . . . ?
C74 C69 P2 Ru1 177.18(13) . . . . ?
C75 C76 C77 C78 0.2(4) . . . . ?
C76 C75 C80 C79 1.8(3) . . . . ?
C76 C75 C80 C81 -176.1(2) . . . . ?
C76 C77 C78 C79 0.7(4) . . . . ?
C77 C78 C79 C80 -0.3(4) . . . . ?
C78 C79 C80 C75 -0.9(4) . . . . ?
C78 C79 C80 C81 177.1(2) . . . . ?
C80 C75 C76 C77 -1.5(4) . . . . ?
C82A C87A C83A C86A 0.0 . . . . ?
C87A C82A C85A C84A 0.0 . . . . ?
C87A C83A C86A C84A 0.0 . . . . ?
C83A C86A C84A C85A 0.0 . . . . ?
C83A C86A C84A C88A -166.7(6) . . . . ?
C86A C84A C85A C82A 0.0 . . . . ?
C85A C82A C87A C83A 0.0 . . . . ?
C88A C84A C85A C82A 165.2(7) . . . . ?
C82 C83 C86 C84 0.0 . . . . ?
C83 C82 C87 C85 0.0 . . . . ?
C83 C86 C84 C85 0.0 . . . . ?
C83 C86 C84 C88 -169.9(6) . . . . ?
C86 C84 C85 C87 0.0 . . . . ?
C84 C85 C87 C82 0.0 . . . . ?
C87 C82 C83 C86 0.0 . . . . ?
C88 C84 C85 C87 168.9(6) . . . . ?
S2 C34 C35 C36 -3.0(8) . . . . ?
S2 C34 C35A C37 -161(6) . . . . ?
S2 C34 S2A C36 3.33(16) . . . . ?
S2 C37 C35A C34 170(3) . . . . ?
C35 C34 S2 C37 1.2(5) . . . . ?
C35 C34 C35A C37 4.3(8) . . . . ?
C35 C34 S2A C36 -36(5) . . . . ?
C35 C36 C37 S2 -2.9(4) . . . . ?
C35 C36 C37 C35A -0.8(7) . . . . ?
C35 C36 S2A C34 11.6(16) . . . . ?
C35A C34 S2 C37 17(5) . . . . ?
C35A C34 C35 C36 -4.8(7) . . . . ?
C35A C34 S2A C36 1.0(6) . . . . ?
C35A C37 S2 C34 -8(2) . . . . ?
S2A C34 S2 C37 -2.93(17) . . . . ?
S2A C34 C35 C36 139(5) . . . . ?
S2A C34 C35A C37 0.5(9) . . . . ?
S2A C36 C37 S2 1.0(3) . . . . ?
S2A C36 C37 C35A 3.0(5) . . . . ?
S2A C36 C35 C34 -164(2) . . . . ?
N1 C52 C53 C54 -63.3(2) . . . . ?
N1 C52 C53 S1 113.78(15) . . . . ?
N1B C33 C34 S2 -125.36(17) . . . . ?
N1B C33 C34 C35 59.3(6) . . . . ?
N1B C33 C34 C35A -123.7(6) . . . . ?
N1B C33 C34 S2A 63.4(2) . . . . ?
O1 C1 Ru1 N1 21(4) . . . . ?
O1 C1 Ru1 P1 30(4) . . . . ?
O1 C1 Ru1 P2 -158(4) . . . . ?
O1 C1 Ru1 Cl1 -63(4) . . . . ?
O2 C1B Ru2 N1B 22(3) . . . . ?
O2 C1B Ru2 P3 -107(3) . . . . ?
O2 C1B Ru2 P4 68(3) . . . . ?
O2 C1B Ru2 Cl2 159(3) . . . . ?
P3 C0aa C2 C3 175.22(15) . . . . ?
P3 C0aa C6 C5 -175.19(13) . . . . ?
P3 C7 C8 C9 -179.42(15) . . . . ?
P3 C7 C12 C11 179.36(15) . . . . ?
P3 C13 C14 C15 -179.08(17) . . . . ?
P3 C13 C18 C17 179.11(13) . . . . ?
P4 C19 C20 C21 -177.62(14) . . . . ?
P4 C19 C24 C23 178.68(14) . . . . ?
P4 C25 C26 C27 175.02(14) . . . . ?
P4 C25 C30 C29 -174.51(14) . . . . ?
P4 C31 C32 N1B 51.35(16) . . . . ?
P1 C38 C39 C40 178.11(14) . . . . ?
P1 C38 C43 C42 -178.12(13) . . . . ?
P1 C44 C45 C46 -178.78(14) . . . . ?
P1 C44 C49 C48 178.36(14) . . . . ?
P1 C50 C51 N1 -59.58(14) . . . . ?
P2 C57 C58 C59 171.17(13) . . . . ?
P2 C57 C62 C61 -170.13(15) . . . . ?
P2 C63 C64 C65 -175.55(14) . . . . ?
P2 C63 C68 C67 176.22(14) . . . . ?
P2 C69 C70A C71 -179.72(13) . . . . ?
P2 C69 C74 C73 178.60(16) . . . . ?
S1 C53 C54 C55 -1.16(19) . . . . ?
C207 C206 C205 C201 0.0 . . . . ?
C206 C207 C203 C202 0.0 . . . . ?
C206 C205 C201 C202 0.0 . . . . ?
C206 C205 C201 C208 179.2(6) . . . . ?
C205 C201 C202 C203 0.0 . . . . ?
C201 C202 C203 C207 0.0 . . . . ?
C203 C207 C206 C205 0.0 . . . . ?
C208 C201 C202 C203 -179.2(6) . . . . ?




####################################################################### 
# 
# 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_complex8
_database_code_depnum_ccdc_archive 'CCDC 1401067'
_audit_update_record             
;
2015-05-14 deposited with the CCDC.
2015-08-18 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97

_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H37 Cl N2 O P2 Ru, C7 H8'
_chemical_formula_sum            'C45 H45 Cl N2 O P2 Ru'
_chemical_formula_weight         828.29
_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'
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_cell_length_a                   13.265(5)
_cell_length_b                   14.176(5)
_cell_length_c                   25.386(5)
_cell_angle_alpha                88.754(5)
_cell_angle_beta                 80.401(5)
_cell_angle_gamma                75.564(5)
_cell_volume                     4557(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ?
;
_diffrn_reflns_av_R_equivalents  0.1596
_diffrn_reflns_av_sigmaI/netI    0.1604
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            85841
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                10484
_reflns_number_total             18449
_reflns_threshold_expression     >2σ(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'DIAMOND 3.2g (Brandenburg 2011) '
_computing_publication_material  'DIAMOND 3.2g (Brandenburg 2011) '
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     982
_refine_ls_number_reflns         18449
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1551
_refine_ls_R_factor_gt           0.0807
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0842P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1625
_refine_ls_wR_factor_ref         0.1851
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru2 Ru 0.54797(4) 0.64025(4) 0.164462(19) 0.01752(14) Uani 1 1 d D . .
Ru1 Ru 0.46912(4) 1.15664(4) 0.328793(19) 0.01742(14) Uani 1 1 d D . .
Cl1 Cl 0.45590(12) 1.30796(11) 0.27444(6) 0.0243(4) Uani 1 1 d . . .
Cl04 Cl 0.56315(12) 0.78389(11) 0.21566(6) 0.0237(4) Uani 1 1 d . . .
P3 P 0.66086(12) 0.53090(12) 0.20976(6) 0.0194(4) Uani 1 1 d . . .
P1 P 0.58805(13) 1.20273(12) 0.37620(6) 0.0215(4) Uani 1 1 d . . .
P2 P 0.36106(12) 1.09666(12) 0.28346(6) 0.0184(4) Uani 1 1 d . . .
P4 P 0.42563(13) 0.74534(12) 0.11882(6) 0.0210(4) Uani 1 1 d . A .
N1 N 0.5883(4) 1.0970(3) 0.25716(18) 0.0166(11) Uani 1 1 d . . .
H2 H 0.6280 1.1426 0.2491 0.020 Uiso 1 1 calc R . .
N4 N 0.4324(4) 0.6327(4) 0.23802(19) 0.0183(12) Uani 1 1 d . . .
H4 H 0.3937 0.6965 0.2463 0.022 Uiso 1 1 calc R . .
N3 N 0.2751(4) 0.4971(4) 0.3116(2) 0.0285(14) Uani 1 1 d . . .
H0aa H 0.3221 0.4409 0.3050 0.034 Uiso 1 1 calc R . .
O1 O 0.2985(4) 1.2095(4) 0.4226(2) 0.0452(14) Uani 1 1 d . . .
N2 N 0.7398(4) 0.8998(4) 0.1799(2) 0.0275(13) Uani 1 1 d . . .
H3 H 0.6926 0.8652 0.1850 0.033 Uiso 1 1 calc R . .
C67 C 0.7334(5) 0.2500(5) 0.1512(2) 0.0283(16) Uani 1 1 d . . .
H67 H 0.6997 0.1981 0.1517 0.034 Uiso 1 1 calc R . .
O2 O 0.7125(4) 0.6125(4) 0.0672(2) 0.0489(14) Uani 1 1 d . . .
C64 C 0.8330(5) 0.4000(5) 0.1493(2) 0.0257(16) Uani 1 1 d . . .
H64 H 0.8683 0.4507 0.1488 0.031 Uiso 1 1 calc R . .
C72 C 0.2715(5) 0.5776(4) 0.2806(2) 0.0197(14) Uani 1 1 d . . .
C63 C 0.7289(5) 0.4146(4) 0.1775(2) 0.0200(14) Uani 1 1 d . . .
C34 C 0.7474(5) 0.9710(4) 0.2145(3) 0.0210(15) Uani 1 1 d . . .
C26 C 0.3500(5) 0.9084(5) 0.3178(2) 0.0227(15) Uani 1 1 d . . .
H26 H 0.4198 0.8871 0.2986 0.027 Uiso 1 1 calc R . .
C36 C 0.8725(5) 0.9581(5) 0.1416(3) 0.0296(17) Uani 1 1 d . . .
H36 H 0.9300 0.9692 0.1167 0.036 Uiso 1 1 calc R . .
C27 C 0.3027(6) 0.8418(5) 0.3454(2) 0.0268(16) Uani 1 1 d . . .
H27 H 0.3393 0.7749 0.3440 0.032 Uiso 1 1 calc R . .
C68 C 0.6807(5) 0.3375(5) 0.1772(2) 0.0247(16) Uani 1 1 d . . .
H68 H 0.6103 0.3454 0.1953 0.030 Uiso 1 1 calc R . .
C25 C 0.2970(5) 1.0070(4) 0.3177(2) 0.0175(14) Uani 1 1 d . . .
C71 C 0.3529(5) 0.5755(5) 0.2318(2) 0.0234(15) Uani 1 1 d . . .
H71A H 0.3167 0.6020 0.2016 0.028 Uiso 1 1 calc R . .
H71B H 0.3910 0.5069 0.2226 0.028 Uiso 1 1 calc R . .
C51 C 0.2915(5) 0.7877(4) 0.1554(2) 0.0188(14) Uani 1 1 d . . .
C76 C 0.6510(5) 0.6279(5) 0.1042(3) 0.0265(16) Uani 1 1 d . . .
C83 C 0.6617(8) 0.7654(8) 0.3540(4) 0.094(4) Uani 1 1 d . . .
H83A H 0.6027 0.8235 0.3607 0.140 Uiso 1 1 calc R . .
H83B H 0.6386 0.7084 0.3688 0.140 Uiso 1 1 calc R . .
H83C H 0.6855 0.7555 0.3154 0.140 Uiso 1 1 calc R . .
C35 C 0.8287(5) 1.0071(5) 0.1907(3) 0.0268(16) Uani 1 1 d . . .
H35 H 0.8523 1.0576 0.2049 0.032 Uiso 1 1 calc R . .
C13 C 0.5985(5) 1.1442(5) 0.4412(3) 0.0234(15) Uani 1 1 d . . .
C65 C 0.8838(5) 0.3139(5) 0.1227(3) 0.0307(17) Uani 1 1 d . . .
H65 H 0.9528 0.3065 0.1029 0.037 Uiso 1 1 calc R . .
C8 C 0.7483(5) 1.2381(5) 0.2987(2) 0.0274(16) Uani 1 1 d . . .
H8 H 0.6934 1.2883 0.2885 0.033 Uiso 1 1 calc R . .
C29 C 0.1504(5) 0.9702(6) 0.3771(3) 0.0336(18) Uani 1 1 d . . .
H29 H 0.0826 0.9921 0.3983 0.040 Uiso 1 1 calc R . .
C69 C 0.5747(5) 0.5071(4) 0.2698(2) 0.0197(14) Uani 1 1 d . . .
H69A H 0.5441 0.4525 0.2632 0.024 Uiso 1 1 calc R . .
H69B H 0.6151 0.4897 0.2996 0.024 Uiso 1 1 calc R . .
C33 C 0.6659(5) 1.0023(4) 0.2634(2) 0.0200(14) Uani 1 1 d . . .
H33A H 0.6271 0.9511 0.2719 0.024 Uiso 1 1 calc R . .
H33B H 0.7018 1.0085 0.2938 0.024 Uiso 1 1 calc R . .
C4 C 0.5194(7) 1.5270(6) 0.4267(3) 0.039(2) Uani 1 1 d . . .
H4A H 0.5051 1.5934 0.4375 0.047 Uiso 1 1 calc R . .
C30 C 0.1971(5) 1.0361(5) 0.3485(3) 0.0270(16) Uani 1 1 d . . .
H30 H 0.1603 1.1030 0.3498 0.032 Uiso 1 1 calc R . .
C14 C 0.5841(6) 1.1975(6) 0.4876(3) 0.050(2) Uani 1 1 d . . .
H14 H 0.5678 1.2666 0.4865 0.060 Uiso 1 1 calc R . .
C85 C 0.1514(10) 0.6687(11) 0.4998(5) 0.099(4) Uani 1 1 d . . .
H85 H 0.1979 0.6770 0.4683 0.118 Uiso 1 1 calc R . .
C28 C 0.2023(5) 0.8712(5) 0.3750(3) 0.0311(17) Uani 1 1 d . . .
H28 H 0.1694 0.8251 0.3936 0.037 Uiso 1 1 calc R . .
C56 C 0.2759(5) 0.8477(4) 0.2006(2) 0.0200(14) Uani 1 1 d . . .
H56 H 0.3349 0.8627 0.2120 0.024 Uiso 1 1 calc R . .
C70 C 0.4878(5) 0.5999(5) 0.2838(2) 0.0225(15) Uani 1 1 d . . .
H70A H 0.4363 0.5880 0.3146 0.027 Uiso 1 1 calc R . .
H70B H 0.5188 0.6518 0.2943 0.027 Uiso 1 1 calc R . .
C66 C 0.8365(5) 0.2386(5) 0.1241(3) 0.0285(17) Uani 1 1 d . . .
H66 H 0.8737 0.1783 0.1067 0.034 Uiso 1 1 calc R . .
C37 C 0.8169(5) 0.8923(5) 0.1369(3) 0.0310(17) Uani 1 1 d . . .
H37 H 0.8298 0.8474 0.1078 0.037 Uiso 1 1 calc R . .
C7 C 0.7245(5) 1.1799(5) 0.3415(2) 0.0212(15) Uani 1 1 d . . .
C31 C 0.4491(5) 1.0373(4) 0.2243(2) 0.0174(14) Uani 1 1 d . . .
H31A H 0.4816 0.9686 0.2317 0.021 Uiso 1 1 calc R . .
H31B H 0.4096 1.0386 0.1944 0.021 Uiso 1 1 calc R . .
C75 C 0.1947(5) 0.5167(5) 0.3544(3) 0.0317(17) Uani 1 1 d . . .
H75 H 0.1795 0.4724 0.3814 0.038 Uiso 1 1 calc R . .
C9 C 0.8498(5) 1.2246(5) 0.2708(3) 0.0269(16) Uani 1 1 d . . .
H9 H 0.8650 1.2662 0.2423 0.032 Uiso 1 1 calc R . .
C50 C 0.5579(5) 0.8714(5) 0.0880(3) 0.0305(17) Uani 1 1 d . . .
H50 H 0.6141 0.8161 0.0911 0.037 Uiso 1 1 calc R . .
C45 C 0.4556(5) 0.8632(5) 0.0985(2) 0.0237(15) Uani 1 1 d . . .
C20 C 0.2099(5) 1.2714(5) 0.2813(3) 0.0281(16) Uani 1 1 d . . .
H20 H 0.2364 1.2893 0.3111 0.034 Uiso 1 1 calc R . .
C55 C 0.1751(5) 0.8857(5) 0.2291(2) 0.0255(16) Uani 1 1 d . . .
H55 H 0.1658 0.9258 0.2599 0.031 Uiso 1 1 calc R . .
C74 C 0.1414(5) 0.6099(5) 0.3514(3) 0.0304(17) Uani 1 1 d . . .
H74 H 0.0821 0.6437 0.3761 0.036 Uiso 1 1 calc R . .
C52 C 0.2046(5) 0.7657(5) 0.1398(3) 0.0259(16) Uani 1 1 d . . .
H52 H 0.2138 0.7250 0.1093 0.031 Uiso 1 1 calc R . .
C73 C 0.1896(5) 0.6493(5) 0.3043(3) 0.0262(16) Uani 1 1 d . . .
H73 H 0.1682 0.7138 0.2920 0.031 Uiso 1 1 calc R . .
C3 C 0.4386(6) 1.4875(5) 0.4171(3) 0.0380(19) Uani 1 1 d . . .
H5AA H 0.3683 1.5269 0.4219 0.046 Uiso 1 1 calc R . .
C18 C 0.6183(5) 1.0441(5) 0.4438(3) 0.0306(17) Uani 1 1 d . . .
H18 H 0.6232 1.0069 0.4124 0.037 Uiso 1 1 calc R . .
C0aa C 0.5617(5) 1.3329(5) 0.3942(2) 0.0266(16) Uani 1 1 d . . .
C58 C 0.8065(5) 0.6435(5) 0.2070(3) 0.0358(18) Uani 1 1 d . . .
H58 H 0.7764 0.6754 0.1780 0.043 Uiso 1 1 calc R . .
C32 C 0.5342(4) 1.0937(4) 0.2101(2) 0.0171(14) Uani 1 1 d . . .
H32A H 0.5865 1.0615 0.1793 0.021 Uiso 1 1 calc R . .
H32B H 0.5016 1.1608 0.2000 0.021 Uiso 1 1 calc R . .
C49 C 0.5799(6) 0.9586(5) 0.0731(3) 0.0369(18) Uani 1 1 d . . .
H49 H 0.6513 0.9626 0.0653 0.044 Uiso 1 1 calc R . .
C2 C 0.4590(6) 1.3904(5) 0.4005(2) 0.0304(17) Uani 1 1 d . . .
H1AA H 0.4033 1.3639 0.3936 0.036 Uiso 1 1 calc R . .
C89 C 0.0417(12) 0.7292(12) 0.5797(6) 0.110(4) Uani 1 1 d . . .
H89 H 0.0101 0.7805 0.6052 0.131 Uiso 1 1 calc R . .
C19 C 0.2524(5) 1.1809(5) 0.2574(2) 0.0216(15) Uani 1 1 d . . .
C21 C 0.1274(5) 1.3374(6) 0.2617(3) 0.040(2) Uani 1 1 d . . .
H21 H 0.0975 1.3998 0.2783 0.047 Uiso 1 1 calc R . .
C46 C 0.3745(5) 0.9453(5) 0.0938(3) 0.0308(17) Uani 1 1 d . . .
H46 H 0.3032 0.9408 0.1011 0.037 Uiso 1 1 calc R . .
C16 C 0.6179(6) 1.0511(6) 0.5372(3) 0.043(2) Uani 1 1 d . . .
H16 H 0.6255 1.0198 0.5703 0.052 Uiso 1 1 calc R . .
C12 C 0.8057(5) 1.1027(5) 0.3541(3) 0.0343(18) Uani 1 1 d . . .
H2AA H 0.7913 1.0602 0.3823 0.041 Uiso 1 1 calc R . .
C54 C 0.0887(5) 0.8652(5) 0.2127(3) 0.0302(17) Uani 1 1 d . . .
H54 H 0.0196 0.8934 0.2313 0.036 Uiso 1 1 calc R . .
C80 C 0.9157(13) 0.8081(11) 0.4239(7) 0.121(5) Uani 1 1 d . . .
H80 H 0.9703 0.8203 0.4406 0.146 Uiso 1 1 calc R . .
C57 C 0.7668(5) 0.5695(5) 0.2336(3) 0.0251(16) Uani 1 1 d . . .
C47 C 0.3964(6) 1.0326(6) 0.0788(3) 0.040(2) Uani 1 1 d . . .
H47 H 0.3407 1.0878 0.0748 0.048 Uiso 1 1 calc R . .
C11 C 0.9071(6) 1.0886(6) 0.3251(3) 0.044(2) Uani 1 1 d . . .
H11 H 0.9621 1.0361 0.3333 0.053 Uiso 1 1 calc R . .
C22 C 0.0903(5) 1.3109(6) 0.2183(3) 0.041(2) Uani 1 1 d . . .
H22 H 0.0355 1.3557 0.2044 0.049 Uiso 1 1 calc R . .
C15 C 0.5931(7) 1.1522(6) 0.5352(3) 0.049(2) Uani 1 1 d . . .
H15 H 0.5823 1.1899 0.5671 0.059 Uiso 1 1 calc R . .
C53 C 0.1033(5) 0.8029(5) 0.1687(3) 0.0301(17) Uani 1 1 d . . .
H53 H 0.0444 0.7858 0.1584 0.036 Uiso 1 1 calc R . .
C5 C 0.6199(7) 1.4692(5) 0.4205(3) 0.041(2) Uani 1 1 d . . .
H5 H 0.6757 1.4956 0.4274 0.049 Uiso 1 1 calc R . .
C10 C 0.9277(5) 1.1504(6) 0.2848(3) 0.0356(18) Uani 1 1 d . . .
H10 H 0.9978 1.1414 0.2662 0.043 Uiso 1 1 calc R . .
C23 C 0.1315(5) 1.2206(6) 0.1951(3) 0.0373(19) Uani 1 1 d . . .
H23 H 0.1043 1.2025 0.1656 0.045 Uiso 1 1 calc R . .
C24 C 0.2123(5) 1.1557(5) 0.2141(3) 0.0318(17) Uani 1 1 d . . .
H24 H 0.2409 1.0932 0.1975 0.038 Uiso 1 1 calc R . .
C1 C 0.3621(5) 1.1927(5) 0.3874(3) 0.0260(16) Uani 1 1 d . . .
C17 C 0.6313(6) 0.9969(6) 0.4918(3) 0.0384(19) Uani 1 1 d . . .
H17 H 0.6492 0.9278 0.4929 0.046 Uiso 1 1 calc R . .
C86 C 0.1316(13) 0.5739(12) 0.5124(7) 0.121(5) Uani 1 1 d . . .
H86 H 0.1639 0.5218 0.4874 0.145 Uiso 1 1 calc R . .
C87 C 0.0714(14) 0.5553(13) 0.5564(7) 0.130(5) Uani 1 1 d . . .
H87 H 0.0607 0.4925 0.5646 0.156 Uiso 1 1 calc R . .
C81 C 0.8392(14) 0.7605(12) 0.4536(7) 0.131(5) Uani 1 1 d . . .
H81 H 0.8457 0.7378 0.4887 0.157 Uiso 1 1 calc R . .
C62 C 0.8126(5) 0.5241(5) 0.2763(3) 0.0329(18) Uani 1 1 d . . .
H62 H 0.7864 0.4736 0.2945 0.039 Uiso 1 1 calc R . .
C48 C 0.5004(7) 1.0397(6) 0.0694(3) 0.041(2) Uani 1 1 d . . .
H48 H 0.5161 1.1005 0.0604 0.049 Uiso 1 1 calc R . .
C88 C 0.0249(13) 0.6377(14) 0.5898(7) 0.129(5) Uani 1 1 d . . .
H88 H -0.0212 0.6300 0.6216 0.155 Uiso 1 1 calc R . .
C6 C 0.6409(6) 1.3742(5) 0.4047(3) 0.0322(17) Uani 1 1 d . . .
H6 H 0.7114 1.3353 0.4007 0.039 Uiso 1 1 calc R . .
C77 C 0.7492(9) 0.7786(8) 0.3794(5) 0.074(3) Uani 1 1 d . . .
C60 C 0.9338(7) 0.6246(7) 0.2660(4) 0.062(3) Uani 1 1 d . . .
H60 H 0.9907 0.6440 0.2771 0.074 Uiso 1 1 calc R . .
C61 C 0.8954(6) 0.5521(7) 0.2920(3) 0.051(2) Uani 1 1 d . . .
H61 H 0.9260 0.5210 0.3211 0.061 Uiso 1 1 calc R . .
C90 C 0.1074(12) 0.8479(13) 0.5218(5) 0.147(6) Uani 1 1 d . . .
H90A H 0.0500 0.8790 0.5026 0.220 Uiso 1 1 calc R . .
H90B H 0.1754 0.8471 0.4994 0.220 Uiso 1 1 calc R . .
H90C H 0.1006 0.8845 0.5550 0.220 Uiso 1 1 calc R . .
C78 C 0.8232(9) 0.8204(7) 0.3519(4) 0.067(3) Uani 1 1 d . . .
H78 H 0.8162 0.8408 0.3165 0.081 Uiso 1 1 calc R . .
C82 C 0.7610(11) 0.7497(9) 0.4307(5) 0.094(4) Uani 1 1 d . . .
H82 H 0.7099 0.7204 0.4505 0.113 Uiso 1 1 calc R . .
C59 C 0.8895(6) 0.6694(7) 0.2235(4) 0.059(3) Uani 1 1 d . . .
H59 H 0.9170 0.7192 0.2053 0.070 Uiso 1 1 calc R . .
C84 C 0.1017(11) 0.7471(10) 0.5344(6) 0.085(3) Uani 1 1 d . . .
C79 C 0.9102(12) 0.8350(10) 0.3732(6) 0.111(4) Uani 1 1 d . . .
H79 H 0.9621 0.8626 0.3527 0.133 Uiso 1 1 calc R . .
C44 C 0.4035(5) 0.6992(5) 0.0567(2) 0.0254(16) Uani 1 1 d G . .
C43B C 0.3684(15) 0.7663(7) 0.0188(5) 0.037(6) Uani 0.46(3) 1 d PG A 1
H43B H 0.3649 0.8333 0.0239 0.045 Uiso 0.46(3) 1 calc PR A 1
C42B C 0.3383(19) 0.7354(14) -0.0264(6) 0.043(6) Uani 0.46(3) 1 d PG A 1
H42B H 0.3143 0.7813 -0.0523 0.052 Uiso 0.46(3) 1 calc PR A 1
C41B C 0.3433(18) 0.6374(15) -0.0338(5) 0.035(9) Uani 0.46(3) 1 d PG A 1
H41B H 0.3228 0.6162 -0.0647 0.043 Uiso 0.46(3) 1 calc PR A 1
C40B C 0.3784(18) 0.5703(9) 0.0040(8) 0.018(7) Uani 0.46(3) 1 d PG A 1
H40B H 0.3819 0.5033 -0.0011 0.022 Uiso 0.46(3) 1 calc PR A 1
C39B C 0.4085(14) 0.6012(5) 0.0492(7) 0.025(7) Uani 0.46(3) 1 d PG A 1
H39B H 0.4325 0.5553 0.0751 0.030 Uiso 0.46(3) 1 calc PR A 1
C43A C 0.4231(16) 0.7356(14) 0.0082(6) 0.034(5) Uani 0.54(3) 1 d P A 2
H43A H 0.4507 0.7916 0.0044 0.041 Uiso 0.54(3) 1 calc PR A 2
C42A C 0.4035(16) 0.6926(13) -0.0377(6) 0.033(5) Uani 0.54(3) 1 d P A 2
H42A H 0.4124 0.7234 -0.0712 0.040 Uiso 0.54(3) 1 calc PR A 2
C41A C 0.373(2) 0.6089(19) -0.0347(8) 0.028(5) Uani 0.54(3) 1 d P A 2
H41A H 0.3627 0.5800 -0.0663 0.034 Uiso 0.54(3) 1 calc PR A 2
C39A C 0.375(2) 0.6056(12) 0.0591(9) 0.031(5) Uani 0.54(3) 1 d P A 2
H39A H 0.3711 0.5731 0.0922 0.037 Uiso 0.54(3) 1 calc PR A 2
C40A C 0.354(3) 0.5629(16) 0.0153(11) 0.044(8) Uani 0.54(3) 1 d P A 2
H40A H 0.3289 0.5056 0.0183 0.052 Uiso 0.54(3) 1 calc PR A 2
HRU2 H 0.521(4) 0.552(2) 0.1423(17) 0.000(12) Uiso 1 1 d D . .
H1 H 0.495(4) 1.061(2) 0.3571(16) 0.000(12) Uiso 1 1 d D . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ru2 Cl04 2.5065(17) . ?
Ru2 P3 2.3037(17) . ?
Ru2 P4 2.3541(17) . ?
Ru2 N4 2.229(5) . ?
Ru2 C76 1.852(8) . ?
Ru1 Cl1 2.5101(18) . ?
Ru1 P1 2.3549(18) . ?
Ru1 P2 2.3026(17) . ?
Ru1 N1 2.228(5) . ?
Ru1 C1 1.859(7) . ?
P3 C63 1.809(6) . ?
P3 C69 1.826(6) . ?
P3 C57 1.823(6) . ?
P1 C13 1.842(6) . ?
P1 C7 1.830(6) . ?
P1 C0aa 1.844(7) . ?
P2 C25 1.827(6) . ?
P2 C31 1.818(6) . ?
P2 C19 1.835(6) . ?
P4 C51 1.824(6) . ?
P4 C45 1.856(7) . ?
P4 C44 1.817(6) . ?
N1 C33 1.497(7) . ?
N1 C32 1.499(7) . ?
N4 C71 1.511(8) . ?
N4 C70 1.482(7) . ?
N3 C72 1.368(8) . ?
N3 C75 1.368(8) . ?
O1 C1 1.107(7) . ?
N2 C34 1.386(8) . ?
N2 C37 1.352(8) . ?
C67 C68 1.383(9) . ?
C67 C66 1.396(9) . ?
O2 C76 1.123(8) . ?
C64 C63 1.412(9) . ?
C64 C65 1.370(9) . ?
C72 C71 1.498(8) . ?
C72 C73 1.354(8) . ?
C63 C68 1.398(9) . ?
C34 C35 1.354(9) . ?
C34 C33 1.497(8) . ?
C26 C27 1.376(9) . ?
C26 C25 1.399(8) . ?
C36 C35 1.402(9) . ?
C36 C37 1.343(9) . ?
C27 C28 1.384(9) . ?
C25 C30 1.391(8) . ?
C51 C56 1.399(8) . ?
C51 C52 1.386(8) . ?
C83 C77 1.471(13) . ?
C13 C14 1.372(10) . ?
C13 C18 1.379(9) . ?
C65 C66 1.363(10) . ?
C8 C7 1.390(9) . ?
C8 C9 1.383(9) . ?
C29 C30 1.375(9) . ?
C29 C28 1.398(10) . ?
C69 C70 1.521(8) . ?
C4 C3 1.384(10) . ?
C4 C5 1.366(10) . ?
C14 C15 1.366(10) . ?
C85 C86 1.452(18) . ?
C85 C84 1.387(16) . ?
C56 C55 1.392(8) . ?
C7 C12 1.404(9) . ?
C31 C32 1.531(8) . ?
C75 C74 1.342(9) . ?
C9 C10 1.366(9) . ?
C50 C45 1.371(9) . ?
C50 C49 1.370(10) . ?
C45 C46 1.392(9) . ?
C20 C19 1.374(9) . ?
C20 C21 1.404(9) . ?
C55 C54 1.378(9) . ?
C74 C73 1.430(9) . ?
C52 C53 1.399(9) . ?
C3 C2 1.395(9) . ?
C18 C17 1.394(9) . ?
C0aa C2 1.388(9) . ?
C0aa C6 1.387(9) . ?
C58 C57 1.399(10) . ?
C58 C59 1.372(10) . ?
C49 C48 1.368(10) . ?
C89 C88 1.381(18) . ?
C89 C84 1.342(17) . ?
C19 C24 1.389(9) . ?
C21 C22 1.374(10) . ?
C46 C47 1.372(10) . ?
C16 C15 1.390(11) . ?
C16 C17 1.361(10) . ?
C12 C11 1.390(10) . ?
C54 C53 1.397(9) . ?
C80 C81 1.455(19) . ?
C80 C79 1.344(17) . ?
C57 C62 1.397(9) . ?
C47 C48 1.389(10) . ?
C11 C10 1.369(10) . ?
C22 C23 1.363(10) . ?
C5 C6 1.361(9) . ?
C23 C24 1.374(9) . ?
C86 C87 1.323(18) . ?
C87 C88 1.405(19) . ?
C81 C82 1.311(17) . ?
C62 C61 1.377(10) . ?
C77 C78 1.359(14) . ?
C77 C82 1.379(14) . ?
C60 C61 1.367(12) . ?
C60 C59 1.382(12) . ?
C90 C84 1.475(18) . ?
C78 C79 1.414(15) . ?
C44 C43B 1.3900 . ?
C44 C39B 1.3900 . ?
C44 C43A 1.333(17) . ?
C44 C39A 1.46(2) . ?
C43B C42B 1.3900 . ?
C42B C41B 1.3900 . ?
C41B C40B 1.3900 . ?
C40B C39B 1.3900 . ?
C43A C42A 1.418(19) . ?
C42A C41A 1.35(2) . ?
C41A C40A 1.43(3) . ?
C39A C40A 1.38(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P3 Ru2 Cl04 93.06(6) . . ?
P3 Ru2 P4 176.43(7) . . ?
P4 Ru2 Cl04 89.50(6) . . ?
N4 Ru2 Cl04 80.45(13) . . ?
N4 Ru2 P3 82.44(13) . . ?
N4 Ru2 P4 95.54(13) . . ?
C76 Ru2 Cl04 105.1(2) . . ?
C76 Ru2 P3 91.42(19) . . ?
C76 Ru2 P4 90.32(19) . . ?
C76 Ru2 N4 172.0(2) . . ?
P1 Ru1 Cl1 90.80(6) . . ?
P2 Ru1 Cl1 93.76(6) . . ?
P2 Ru1 P1 174.63(6) . . ?
N1 Ru1 Cl1 80.43(13) . . ?
N1 Ru1 P1 95.81(13) . . ?
N1 Ru1 P2 82.17(13) . . ?
C1 Ru1 Cl1 104.3(2) . . ?
C1 Ru1 P1 90.1(2) . . ?
C1 Ru1 P2 91.5(2) . . ?
C1 Ru1 N1 172.4(2) . . ?
C63 P3 Ru2 117.97(19) . . ?
C63 P3 C69 107.5(3) . . ?
C63 P3 C57 102.5(3) . . ?
C69 P3 Ru2 103.52(19) . . ?
C57 P3 Ru2 118.8(2) . . ?
C57 P3 C69 105.5(3) . . ?
C13 P1 Ru1 114.9(2) . . ?
C13 P1 C0aa 102.2(3) . . ?
C7 P1 Ru1 115.6(2) . . ?
C7 P1 C13 104.4(3) . . ?
C7 P1 C0aa 100.6(3) . . ?
C0aa P1 Ru1 117.1(2) . . ?
C25 P2 Ru1 116.92(19) . . ?
C25 P2 C19 102.7(3) . . ?
C31 P2 Ru1 103.9(2) . . ?
C31 P2 C25 107.7(3) . . ?
C31 P2 C19 104.6(3) . . ?
C19 P2 Ru1 119.9(2) . . ?
C51 P4 Ru2 116.4(2) . . ?
C51 P4 C45 100.6(3) . . ?
C45 P4 Ru2 116.0(2) . . ?
C44 P4 Ru2 116.9(2) . . ?
C44 P4 C51 102.2(3) . . ?
C44 P4 C45 102.2(3) . . ?
C33 N1 Ru1 116.9(3) . . ?
C33 N1 C32 111.6(4) . . ?
C32 N1 Ru1 109.9(3) . . ?
C71 N4 Ru2 115.0(4) . . ?
C70 N4 Ru2 110.6(3) . . ?
C70 N4 C71 112.3(5) . . ?
C72 N3 C75 110.0(5) . . ?
C37 N2 C34 108.8(6) . . ?
C68 C67 C66 119.5(7) . . ?
C65 C64 C63 121.1(7) . . ?
N3 C72 C71 120.4(5) . . ?
C73 C72 N3 107.4(6) . . ?
C73 C72 C71 132.2(6) . . ?
C64 C63 P3 120.4(5) . . ?
C68 C63 P3 122.3(5) . . ?
C68 C63 C64 117.2(6) . . ?
N2 C34 C33 120.9(6) . . ?
C35 C34 N2 106.1(6) . . ?
C35 C34 C33 132.5(6) . . ?
C27 C26 C25 121.1(6) . . ?
C37 C36 C35 106.4(6) . . ?
C26 C27 C28 120.7(6) . . ?
C67 C68 C63 121.4(6) . . ?
C26 C25 P2 121.4(5) . . ?
C30 C25 P2 120.7(5) . . ?
C30 C25 C26 117.7(6) . . ?
C72 C71 N4 114.0(5) . . ?
C56 C51 P4 118.0(4) . . ?
C52 C51 P4 123.3(5) . . ?
C52 C51 C56 118.7(6) . . ?
O2 C76 Ru2 174.0(6) . . ?
C34 C35 C36 109.2(6) . . ?
C14 C13 P1 121.9(6) . . ?
C14 C13 C18 118.9(7) . . ?
C18 C13 P1 119.2(5) . . ?
C66 C65 C64 120.8(6) . . ?
C9 C8 C7 121.7(6) . . ?
C30 C29 C28 120.3(7) . . ?
C70 C69 P3 107.1(4) . . ?
N1 C33 C34 113.3(5) . . ?
C5 C4 C3 119.1(7) . . ?
C29 C30 C25 121.4(6) . . ?
C15 C14 C13 120.7(8) . . ?
C84 C85 C86 119.2(14) . . ?
C27 C28 C29 118.7(7) . . ?
C55 C56 C51 120.8(6) . . ?
N4 C70 C69 111.5(5) . . ?
C65 C66 C67 120.1(6) . . ?
C36 C37 N2 109.5(6) . . ?
C8 C7 P1 118.8(5) . . ?
C8 C7 C12 118.2(6) . . ?
C12 C7 P1 122.9(5) . . ?
C32 C31 P2 106.9(4) . . ?
C74 C75 N3 107.6(6) . . ?
C10 C9 C8 118.8(6) . . ?
C49 C50 C45 120.7(7) . . ?
C50 C45 P4 120.8(5) . . ?
C50 C45 C46 118.7(6) . . ?
C46 C45 P4 120.5(5) . . ?
C19 C20 C21 120.1(7) . . ?
C54 C55 C56 120.2(6) . . ?
C75 C74 C73 107.8(6) . . ?
C51 C52 C53 120.6(6) . . ?
C72 C73 C74 107.2(6) . . ?
C4 C3 C2 120.9(7) . . ?
C13 C18 C17 120.9(7) . . ?
C2 C0aa P1 119.4(5) . . ?
C6 C0aa P1 121.8(5) . . ?
C6 C0aa C2 118.7(6) . . ?
C59 C58 C57 119.2(7) . . ?
N1 C32 C31 109.8(5) . . ?
C48 C49 C50 120.8(7) . . ?
C0aa C2 C3 119.2(7) . . ?
C84 C89 C88 121.3(15) . . ?
C20 C19 P2 119.2(5) . . ?
C20 C19 C24 119.2(6) . . ?
C24 C19 P2 121.6(5) . . ?
C22 C21 C20 119.4(7) . . ?
C47 C46 C45 120.6(7) . . ?
C17 C16 C15 120.0(7) . . ?
C11 C12 C7 119.7(7) . . ?
C55 C54 C53 119.6(6) . . ?
C79 C80 C81 120.9(16) . . ?
C58 C57 P3 119.3(5) . . ?
C62 C57 P3 121.5(6) . . ?
C62 C57 C58 119.1(6) . . ?
C46 C47 C48 119.7(7) . . ?
C10 C11 C12 120.0(7) . . ?
C23 C22 C21 120.4(6) . . ?
C14 C15 C16 120.2(7) . . ?
C54 C53 C52 120.0(6) . . ?
C6 C5 C4 120.7(8) . . ?
C9 C10 C11 121.6(7) . . ?
C22 C23 C24 120.5(7) . . ?
C23 C24 C19 120.3(7) . . ?
O1 C1 Ru1 176.6(6) . . ?
C16 C17 C18 119.2(7) . . ?
C87 C86 C85 124.2(16) . . ?
C86 C87 C88 113.3(18) . . ?
C82 C81 C80 118.3(16) . . ?
C61 C62 C57 120.3(8) . . ?
C49 C48 C47 119.4(7) . . ?
C89 C88 C87 124.6(17) . . ?
C5 C6 C0aa 121.5(7) . . ?
C78 C77 C83 119.8(11) . . ?
C78 C77 C82 117.2(11) . . ?
C82 C77 C83 123.0(12) . . ?
C61 C60 C59 119.7(8) . . ?
C60 C61 C62 120.4(8) . . ?
C77 C78 C79 123.4(11) . . ?
C81 C82 C77 123.4(15) . . ?
C58 C59 C60 121.3(8) . . ?
C85 C84 C90 122.8(14) . . ?
C89 C84 C85 117.3(14) . . ?
C89 C84 C90 119.8(14) . . ?
C80 C79 C78 116.6(15) . . ?
C43B C44 P4 118.0(6) . . ?
C43B C44 C39B 120.0 . . ?
C43B C44 C39A 119.4(10) . . ?
C39B C44 P4 121.5(6) . . ?
C39B C44 C39A 18.3(13) . . ?
C43A C44 P4 126.4(9) . . ?
C43A C44 C43B 32.1(7) . . ?
C43A C44 C39B 106.8(9) . . ?
C43A C44 C39A 116.7(12) . . ?
C39A C44 P4 116.3(9) . . ?
C44 C43B C42B 120.0 . . ?
C41B C42B C43B 120.0 . . ?
C42B C41B C40B 120.0 . . ?
C39B C40B C41B 120.0 . . ?
C40B C39B C44 120.0 . . ?
C44 C43A C42A 121.3(14) . . ?
C41A C42A C43A 121.1(15) . . ?
C42A C41A C40A 120.8(16) . . ?
C40A C39A C44 122.6(18) . . ?
C39A C40A C41A 117(2) . . ?

_platon_squeeze_details          ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.011 0.000 744 295 ' '
2 0.143 0.081 0.474 13 1 ' '
3 0.857 0.919 0.526 13 1 ' '

_platon_squeeze_void_probe_radius 1.20



