# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound1
_database_code_depnum_ccdc_archive 'CCDC 1027918'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C48 H56 Cl N4 O2 P Ru'
_chemical_formula_weight         888.46

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   13.9645(12)
_cell_length_b                   17.4923(14)
_cell_length_c                   18.6694(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.017(3)
_cell_angle_gamma                90.00
_cell_volume                     4360.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9840
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1856
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9242
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39179
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.52
_reflns_number_total             10004
_reflns_number_gt                7963
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0327P)²+4.0391P] 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         10004
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0764
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_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 0.284235(13) 0.174355(10) 0.158842(10) 0.01171(5) Uani 1 1 d . . .
Cl1 Cl 0.29183(4) 0.26463(3) 0.26075(3) 0.02189(13) Uani 1 1 d . . .
P1 P 0.22054(4) 0.26924(3) 0.07391(3) 0.01297(12) Uani 1 1 d . . .
O1 O 0.61591(16) 0.27411(12) 0.13371(13) 0.0444(6) Uani 1 1 d . . .
O2 O 0.21048(14) -0.09105(10) -0.00751(13) 0.0374(5) Uani 1 1 d . . .
N1 N 0.42490(15) 0.12512(11) 0.07663(11) 0.0190(4) Uani 1 1 d . . .
N2 N 0.28651(15) 0.06563(11) 0.02840(11) 0.0183(4) Uani 1 1 d . . .
N3 N 0.36703(14) 0.01698(11) 0.23892(11) 0.0157(4) Uani 1 1 d . . .
N4 N 0.22890(15) 0.05187(11) 0.25676(11) 0.0195(4) Uani 1 1 d . . .
C1 C 0.33009(17) 0.11770(13) 0.08386(12) 0.0154(5) Uani 1 1 d . . .
C2 C 0.4386(2) 0.07978(15) 0.01942(15) 0.0267(6) Uani 1 1 d . . .
H2A H 0.4980 0.0756 0.0046 0.032 Uiso 1 1 calc R . .
C3 C 0.3522(2) 0.04318(15) -0.01085(15) 0.0261(6) Uani 1 1 d . . .
H3A H 0.3383 0.0083 -0.0516 0.031 Uiso 1 1 calc R . .
C4 C 0.50282(18) 0.17262(15) 0.12463(14) 0.0226(5) Uani 1 1 d . . .
H4A H 0.5595 0.1398 0.1520 0.027 Uiso 1 1 calc R . .
H4B H 0.4763 0.1983 0.1621 0.027 Uiso 1 1 calc R . .
C5 C 0.5406(2) 0.23253(15) 0.08094(15) 0.0285(6) Uani 1 1 d . . .
H5A H 0.5685 0.2079 0.0436 0.034 Uiso 1 1 calc R . .
H5B H 0.4854 0.2669 0.0543 0.034 Uiso 1 1 calc R . .
C6 C 0.6598(3) 0.3308(2) 0.0991(2) 0.0606(11) Uani 1 1 d . . .
H6A H 0.7114 0.3582 0.1375 0.091 Uiso 1 1 calc R . .
H6B H 0.6081 0.3669 0.0722 0.091 Uiso 1 1 calc R . .
H6C H 0.6902 0.3064 0.0638 0.091 Uiso 1 1 calc R . .
C7 C 0.18228(18) 0.04128(14) 0.00710(14) 0.0224(5) Uani 1 1 d . . .
H7A H 0.1547 0.0442 -0.0481 0.027 Uiso 1 1 calc R . .
H7B H 0.1438 0.0772 0.0290 0.027 Uiso 1 1 calc R . .
C8 C 0.16742(19) -0.03891(14) 0.03200(16) 0.0263(6) Uani 1 1 d . . .
H8A H 0.1997 -0.0442 0.0865 0.032 Uiso 1 1 calc R . .
H8B H 0.0950 -0.0497 0.0216 0.032 Uiso 1 1 calc R . .
C9 C 0.1956(3) -0.16834(17) 0.0115(3) 0.0625(12) Uani 1 1 d . . .
H9A H 0.2260 -0.2030 -0.0169 0.094 Uiso 1 1 calc R . .
H9B H 0.1237 -0.1789 -0.0008 0.094 Uiso 1 1 calc R . .
H9C H 0.2270 -0.1762 0.0653 0.094 Uiso 1 1 calc R . .
C10 C 0.29923(17) 0.35120(13) 0.06343(13) 0.0174(5) Uani 1 1 d . . .
C11 C 0.38130(17) 0.36841(14) 0.12450(14) 0.0200(5) Uani 1 1 d . . .
H11A H 0.3963 0.3368 0.1678 0.024 Uiso 1 1 calc R . .
C12 C 0.4417(2) 0.43149(15) 0.12292(16) 0.0292(6) Uani 1 1 d . . .
H12A H 0.4973 0.4428 0.1650 0.035 Uiso 1 1 calc R . .
C13 C 0.4208(2) 0.47762(16) 0.06006(18) 0.0355(7) Uani 1 1 d . . .
H13A H 0.4609 0.5213 0.0593 0.043 Uiso 1 1 calc R . .
C14 C 0.3411(2) 0.45980(16) -0.00185(18) 0.0359(7) Uani 1 1 d . . .
H14A H 0.3277 0.4905 -0.0457 0.043 Uiso 1 1 calc R . .
C15 C 0.2806(2) 0.39706(15) -0.00007(15) 0.0260(6) Uani 1 1 d . . .
H15A H 0.2259 0.3854 -0.0427 0.031 Uiso 1 1 calc R . .
C16 C 0.10857(16) 0.31672(13) 0.08703(12) 0.0151(5) Uani 1 1 d . . .
C17 C 0.05934(17) 0.28256(14) 0.13370(13) 0.0193(5) Uani 1 1 d . . .
H17A H 0.0853 0.2368 0.1595 0.023 Uiso 1 1 calc R . .
C18 C -0.02717(18) 0.31465(14) 0.14294(15) 0.0243(5) Uani 1 1 d . . .
H18A H -0.0602 0.2906 0.1748 0.029 Uiso 1 1 calc R . .
C19 C -0.06555(18) 0.38152(15) 0.10595(15) 0.0271(6) Uani 1 1 d . . .
H19A H -0.1243 0.4037 0.1128 0.032 Uiso 1 1 calc R . .
C20 C -0.0182(2) 0.41574(16) 0.05907(16) 0.0295(6) Uani 1 1 d . . .
H20A H -0.0447 0.4613 0.0332 0.035 Uiso 1 1 calc R . .
C21 C 0.06830(19) 0.38365(14) 0.04967(14) 0.0229(5) Uani 1 1 d . . .
H21A H 0.1005 0.4077 0.0173 0.027 Uiso 1 1 calc R . .
C22 C 0.16951(17) 0.23641(13) -0.02356(12) 0.0152(5) Uani 1 1 d . . .
C23 C 0.06889(18) 0.21588(13) -0.05195(14) 0.0202(5) Uani 1 1 d . . .
H23A H 0.0252 0.2230 -0.0219 0.024 Uiso 1 1 calc R . .
C24 C 0.03151(19) 0.18522(14) -0.12332(14) 0.0261(6) Uani 1 1 d . . .
H24A H -0.0370 0.1710 -0.1415 0.031 Uiso 1 1 calc R . .
C25 C 0.0941(2) 0.17539(16) -0.16783(14) 0.0295(6) Uani 1 1 d . . .
H25A H 0.0686 0.1555 -0.2171 0.035 Uiso 1 1 calc R . .
C26 C 0.1946(2) 0.19474(16) -0.14006(14) 0.0288(6) Uani 1 1 d . . .
H26A H 0.2380 0.1875 -0.1703 0.035 Uiso 1 1 calc R . .
C27 C 0.23224(19) 0.22458(14) -0.06833(14) 0.0219(5) Uani 1 1 d . . .
H27A H 0.3013 0.2370 -0.0497 0.026 Uiso 1 1 calc R . .
C28 C 0.30154(16) 0.07820(13) 0.22670(12) 0.0147(4) Uani 1 1 d . . .
C29 C 0.33379(19) -0.04432(15) 0.27240(16) 0.0274(6) Uani 1 1 d . . .
H29A H 0.3659 -0.0924 0.2850 0.033 Uiso 1 1 calc R . .
C30 C 0.2476(2) -0.02214(15) 0.28344(17) 0.0329(7) Uani 1 1 d . . .
H30A H 0.2067 -0.0517 0.3056 0.039 Uiso 1 1 calc R . .
C31 C 0.46835(16) 0.01658(13) 0.23441(13) 0.0155(5) Uani 1 1 d . . .
C32 C 0.49685(17) -0.03871(13) 0.19044(13) 0.0181(5) Uani 1 1 d . . .
C33 C 0.59785(18) -0.04294(14) 0.19363(14) 0.0217(5) Uani 1 1 d . . .
H33A H 0.6183 -0.0800 0.1638 0.026 Uiso 1 1 calc R . .
C34 C 0.66935(18) 0.00511(15) 0.23882(15) 0.0236(5) Uani 1 1 d . . .
C35 C 0.63841(18) 0.05830(14) 0.28211(14) 0.0224(5) Uani 1 1 d . . .
H35A H 0.6868 0.0915 0.3133 0.027 Uiso 1 1 calc R . .
C36 C 0.53879(18) 0.06495(13) 0.28168(13) 0.0188(5) Uani 1 1 d . . .
C37 C 0.42318(19) -0.09423(15) 0.14222(15) 0.0258(6) Uani 1 1 d . . .
H37D H 0.3560 -0.0835 0.1462 0.039 Uiso 1 1 calc R . .
H37A H 0.4425 -0.1465 0.1592 0.039 Uiso 1 1 calc R . .
H37B H 0.4230 -0.0887 0.0900 0.039 Uiso 1 1 calc R . .
C38 C 0.7781(2) -0.00054(19) 0.24047(19) 0.0395(7) Uani 1 1 d . . .
H38A H 0.8175 0.0376 0.2753 0.059 Uiso 1 1 calc R . .
H38D H 0.7839 0.0089 0.1902 0.059 Uiso 1 1 calc R . .
H38B H 0.8034 -0.0518 0.2570 0.059 Uiso 1 1 calc R . .
C39 C 0.51008(19) 0.12051(15) 0.33327(15) 0.0276(6) Uani 1 1 d . . .
H39A H 0.5695 0.1490 0.3617 0.041 Uiso 1 1 calc R . .
H39B H 0.4821 0.0925 0.3680 0.041 Uiso 1 1 calc R . .
H39D H 0.4599 0.1563 0.3037 0.041 Uiso 1 1 calc R . .
C40 C 0.14823(18) 0.09545(14) 0.27044(14) 0.0197(5) Uani 1 1 d . . .
C41 C 0.05250(18) 0.09162(14) 0.21955(15) 0.0237(5) Uani 1 1 d . . .
C42 C -0.02419(19) 0.13167(15) 0.23677(17) 0.0296(6) Uani 1 1 d . . .
H42A H -0.0894 0.1310 0.2022 0.036 Uiso 1 1 calc R . .
C43 C -0.0079(2) 0.17243(16) 0.30296(18) 0.0338(7) Uani 1 1 d . . .
C44 C 0.0874(2) 0.17249(16) 0.35292(17) 0.0338(7) Uani 1 1 d . . .
H44A H 0.0988 0.1995 0.3988 0.041 Uiso 1 1 calc R . .
C45 C 0.1669(2) 0.13436(15) 0.33830(15) 0.0260(6) Uani 1 1 d . . .
C46 C 0.0298(2) 0.04456(17) 0.14961(17) 0.0350(7) Uani 1 1 d . . .
H46A H -0.0412 0.0497 0.1219 0.053 Uiso 1 1 calc R . .
H46B H 0.0451 -0.0092 0.1628 0.053 Uiso 1 1 calc R . .
H46C H 0.0708 0.0624 0.1183 0.053 Uiso 1 1 calc R . .
C47 C -0.0932(2) 0.2145(2) 0.3205(2) 0.0540(10) Uani 1 1 d . . .
H47A H -0.0684 0.2398 0.3693 0.081 Uiso 1 1 calc R . .
H47B H -0.1459 0.1780 0.3219 0.081 Uiso 1 1 calc R . .
H47C H -0.1205 0.2529 0.2816 0.081 Uiso 1 1 calc R . .
C48 C 0.2685(2) 0.13316(19) 0.39516(16) 0.0372(7) Uani 1 1 d . . .
H48A H 0.3150 0.1038 0.3754 0.056 Uiso 1 1 calc R . .
H48B H 0.2636 0.1092 0.4414 0.056 Uiso 1 1 calc R . .
H48C H 0.2932 0.1856 0.4057 0.056 Uiso 1 1 calc R . .
H1 H 0.182(2) 0.1420(16) 0.1216(15) 0.033(8) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.969(2) . ?
Ru1 C28 2.077(2) . ?
Ru1 P1 2.2880(6) . ?
Ru1 Cl1 2.4509(6) . ?
Ru1 H1 1.50(3) . ?
P1 C22 1.841(2) . ?
P1 C16 1.849(2) . ?
P1 C10 1.851(2) . ?
O1 C5 1.414(3) . ?
O1 C6 1.416(4) . ?
O2 C8 1.413(3) . ?
O2 C9 1.428(4) . ?
N1 C1 1.376(3) . ?
N1 C2 1.388(3) . ?
N1 C4 1.452(3) . ?
N2 C1 1.380(3) . ?
N2 C3 1.387(3) . ?
N2 C7 1.456(3) . ?
N3 C28 1.383(3) . ?
N3 C29 1.388(3) . ?
N3 C31 1.442(3) . ?
N4 C28 1.375(3) . ?
N4 C30 1.384(3) . ?
N4 C40 1.444(3) . ?
C2 C3 1.337(4) . ?
C2 H2A 0.9500 . ?
C3 H3A 0.9500 . ?
C4 C5 1.515(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.511(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.391(3) . ?
C10 C11 1.393(3) . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.383(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.385(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.391(4) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C17 1.393(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.379(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C27 1.392(3) . ?
C22 C23 1.396(3) . ?
C23 C24 1.389(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.382(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.389(3) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C29 C30 1.336(4) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.398(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.396(3) . ?
C32 C37 1.507(3) . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.382(4) . ?
C34 C38 1.513(3) . ?
C35 C36 1.394(3) . ?
C35 H35A 0.9500 . ?
C36 C39 1.503(3) . ?
C37 H37D 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38D 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39D 0.9800 . ?
C40 C45 1.394(4) . ?
C40 C41 1.397(3) . ?
C41 C42 1.394(4) . ?
C41 C46 1.497(4) . ?
C42 C43 1.387(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(4) . ?
C43 C47 1.515(4) . ?
C44 C45 1.389(4) . ?
C44 H44A 0.9500 . ?
C45 C48 1.503(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 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
C1 Ru1 C28 91.27(9) . . ?
C1 Ru1 P1 90.79(7) . . ?
C28 Ru1 P1 164.26(6) . . ?
C1 Ru1 Cl1 157.98(7) . . ?
C28 Ru1 Cl1 94.44(6) . . ?
P1 Ru1 Cl1 89.45(2) . . ?
C1 Ru1 H1 86.6(11) . . ?
C28 Ru1 H1 84.4(11) . . ?
P1 Ru1 H1 80.1(10) . . ?
Cl1 Ru1 H1 115.1(10) . . ?
C22 P1 C16 99.99(10) . . ?
C22 P1 C10 101.96(10) . . ?
C16 P1 C10 102.55(10) . . ?
C22 P1 Ru1 114.72(7) . . ?
C16 P1 Ru1 113.97(7) . . ?
C10 P1 Ru1 120.84(8) . . ?
C5 O1 C6 112.0(3) . . ?
C8 O2 C9 111.5(2) . . ?
C1 N1 C2 112.0(2) . . ?
C1 N1 C4 124.23(19) . . ?
C2 N1 C4 123.7(2) . . ?
C1 N2 C3 111.6(2) . . ?
C1 N2 C7 125.76(19) . . ?
C3 N2 C7 122.4(2) . . ?
C28 N3 C29 112.36(19) . . ?
C28 N3 C31 127.37(19) . . ?
C29 N3 C31 119.07(19) . . ?
C28 N4 C30 112.1(2) . . ?
C28 N4 C40 127.1(2) . . ?
C30 N4 C40 120.3(2) . . ?
N1 C1 N2 102.39(19) . . ?
N1 C1 Ru1 123.02(17) . . ?
N2 C1 Ru1 134.59(17) . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2A 126.6 . . ?
N1 C2 H2A 126.6 . . ?
C2 C3 N2 107.2(2) . . ?
C2 C3 H3A 126.4 . . ?
N2 C3 H3A 126.4 . . ?
N1 C4 C5 112.3(2) . . ?
N1 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N1 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
O1 C5 C4 106.6(2) . . ?
O1 C5 H5A 110.4 . . ?
C4 C5 H5A 110.4 . . ?
O1 C5 H5B 110.4 . . ?
C4 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
O1 C6 H6A 109.5 . . ?
O1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N2 C7 C8 113.8(2) . . ?
N2 C7 H7A 108.8 . . ?
C8 C7 H7A 108.8 . . ?
N2 C7 H7B 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
O2 C8 C7 108.7(2) . . ?
O2 C8 H8A 109.9 . . ?
C7 C8 H8A 109.9 . . ?
O2 C8 H8B 109.9 . . ?
C7 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.5(2) . . ?
C15 C10 P1 124.59(19) . . ?
C11 C10 P1 116.92(18) . . ?
C10 C11 C12 120.8(2) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C14 119.7(2) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14A 119.9 . . ?
C15 C14 H14A 119.9 . . ?
C10 C15 C14 120.8(3) . . ?
C10 C15 H15A 119.6 . . ?
C14 C15 H15A 119.6 . . ?
C17 C16 C21 118.2(2) . . ?
C17 C16 P1 118.79(17) . . ?
C21 C16 P1 122.94(17) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.3(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C16 121.0(2) . . ?
C20 C21 H21A 119.5 . . ?
C16 C21 H21A 119.5 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 P1 120.68(18) . . ?
C23 C22 P1 120.73(18) . . ?
C24 C23 C22 121.2(2) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25A 120.2 . . ?
C26 C25 H25A 120.2 . . ?
C25 C26 C27 120.5(2) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
C26 C27 C22 120.5(2) . . ?
C26 C27 H27A 119.7 . . ?
C22 C27 H27A 119.7 . . ?
N4 C28 N3 101.80(18) . . ?
N4 C28 Ru1 123.54(16) . . ?
N3 C28 Ru1 132.91(16) . . ?
C30 C29 N3 106.3(2) . . ?
C30 C29 H29A 126.9 . . ?
N3 C29 H29A 126.9 . . ?
C29 C30 N4 107.4(2) . . ?
C29 C30 H30A 126.3 . . ?
N4 C30 H30A 126.3 . . ?
C36 C31 C32 121.3(2) . . ?
C36 C31 N3 118.8(2) . . ?
C32 C31 N3 119.3(2) . . ?
C33 C32 C31 117.9(2) . . ?
C33 C32 C37 119.7(2) . . ?
C31 C32 C37 122.3(2) . . ?
C34 C33 C32 122.2(2) . . ?
C34 C33 H33A 118.9 . . ?
C32 C33 H33A 118.9 . . ?
C35 C34 C33 118.1(2) . . ?
C35 C34 C38 121.0(2) . . ?
C33 C34 C38 120.8(2) . . ?
C34 C35 C36 122.4(2) . . ?
C34 C35 H35A 118.8 . . ?
C36 C35 H35A 118.8 . . ?
C35 C36 C31 118.0(2) . . ?
C35 C36 C39 120.2(2) . . ?
C31 C36 C39 121.7(2) . . ?
C32 C37 H37D 109.5 . . ?
C32 C37 H37A 109.5 . . ?
H37D C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37D C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38D 109.5 . . ?
H38A C38 H38D 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38D C38 H38B 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39D 109.5 . . ?
H39A C39 H39D 109.5 . . ?
H39B C39 H39D 109.5 . . ?
C45 C40 C41 121.9(2) . . ?
C45 C40 N4 118.1(2) . . ?
C41 C40 N4 119.7(2) . . ?
C42 C41 C40 117.8(2) . . ?
C42 C41 C46 119.8(2) . . ?
C40 C41 C46 122.4(2) . . ?
C43 C42 C41 121.8(3) . . ?
C43 C42 H42A 119.1 . . ?
C41 C42 H42A 119.1 . . ?
C44 C43 C42 118.4(2) . . ?
C44 C43 C47 121.1(3) . . ?
C42 C43 C47 120.5(3) . . ?
C43 C44 C45 122.3(3) . . ?
C43 C44 H44A 118.9 . . ?
C45 C44 H44A 118.9 . . ?
C44 C45 C40 117.7(3) . . ?
C44 C45 C48 120.8(3) . . ?
C40 C45 C48 121.5(2) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 P1 C22 33.99(11) . . . . ?
C28 Ru1 P1 C22 -63.5(2) . . . . ?
Cl1 Ru1 P1 C22 -168.03(8) . . . . ?
C1 Ru1 P1 C16 148.42(10) . . . . ?
C28 Ru1 P1 C16 50.9(2) . . . . ?
Cl1 Ru1 P1 C16 -53.60(8) . . . . ?
C1 Ru1 P1 C10 -88.73(11) . . . . ?
C28 Ru1 P1 C10 173.8(2) . . . . ?
Cl1 Ru1 P1 C10 69.25(9) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C4 N1 C1 N2 -178.0(2) . . . . ?
C2 N1 C1 Ru1 -179.47(17) . . . . ?
C4 N1 C1 Ru1 2.5(3) . . . . ?
C3 N2 C1 N1 -0.4(3) . . . . ?
C7 N2 C1 N1 -174.9(2) . . . . ?
C3 N2 C1 Ru1 178.99(19) . . . . ?
C7 N2 C1 Ru1 4.5(4) . . . . ?
C28 Ru1 C1 N1 -102.45(19) . . . . ?
P1 Ru1 C1 N1 93.16(18) . . . . ?
Cl1 Ru1 C1 N1 2.7(3) . . . . ?
C28 Ru1 C1 N2 78.2(2) . . . . ?
P1 Ru1 C1 N2 -86.2(2) . . . . ?
Cl1 Ru1 C1 N2 -176.64(13) . . . . ?
C1 N1 C2 C3 0.4(3) . . . . ?
C4 N1 C2 C3 178.4(2) . . . . ?
N1 C2 C3 N2 -0.6(3) . . . . ?
C1 N2 C3 C2 0.7(3) . . . . ?
C7 N2 C3 C2 175.4(2) . . . . ?
C1 N1 C4 C5 -121.7(2) . . . . ?
C2 N1 C4 C5 60.6(3) . . . . ?
C6 O1 C5 C4 178.1(2) . . . . ?
N1 C4 C5 O1 -179.6(2) . . . . ?
C1 N2 C7 C8 -106.9(3) . . . . ?
C3 N2 C7 C8 79.2(3) . . . . ?
C9 O2 C8 C7 -177.8(2) . . . . ?
N2 C7 C8 O2 -66.7(3) . . . . ?
C22 P1 C10 C15 29.4(2) . . . . ?
C16 P1 C10 C15 -73.8(2) . . . . ?
Ru1 P1 C10 C15 158.04(18) . . . . ?
C22 P1 C10 C11 -152.06(18) . . . . ?
C16 P1 C10 C11 104.72(19) . . . . ?
Ru1 P1 C10 C11 -23.4(2) . . . . ?
C15 C10 C11 C12 1.8(4) . . . . ?
P1 C10 C11 C12 -176.78(19) . . . . ?
C10 C11 C12 C13 -0.3(4) . . . . ?
C11 C12 C13 C14 -1.5(4) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C11 C10 C15 C14 -1.5(4) . . . . ?
P1 C10 C15 C14 177.0(2) . . . . ?
C13 C14 C15 C10 -0.3(4) . . . . ?
C22 P1 C16 C17 109.06(19) . . . . ?
C10 P1 C16 C17 -146.19(19) . . . . ?
Ru1 P1 C16 C17 -13.8(2) . . . . ?
C22 P1 C16 C21 -68.0(2) . . . . ?
C10 P1 C16 C21 36.7(2) . . . . ?
Ru1 P1 C16 C21 169.11(18) . . . . ?
C21 C16 C17 C18 -0.3(3) . . . . ?
P1 C16 C17 C18 -177.53(19) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C17 C16 C21 C20 0.4(4) . . . . ?
P1 C16 C21 C20 177.5(2) . . . . ?
C16 P1 C22 C27 154.3(2) . . . . ?
C10 P1 C22 C27 49.0(2) . . . . ?
Ru1 P1 C22 C27 -83.4(2) . . . . ?
C16 P1 C22 C23 -31.9(2) . . . . ?
C10 P1 C22 C23 -137.10(19) . . . . ?
Ru1 P1 C22 C23 90.50(19) . . . . ?
C27 C22 C23 C24 -0.7(4) . . . . ?
P1 C22 C23 C24 -174.73(19) . . . . ?
C22 C23 C24 C25 -0.7(4) . . . . ?
C23 C24 C25 C26 1.4(4) . . . . ?
C24 C25 C26 C27 -0.7(4) . . . . ?
C25 C26 C27 C22 -0.8(4) . . . . ?
C23 C22 C27 C26 1.5(4) . . . . ?
P1 C22 C27 C26 175.5(2) . . . . ?
C30 N4 C28 N3 -1.9(3) . . . . ?
C40 N4 C28 N3 169.9(2) . . . . ?
C30 N4 C28 Ru1 164.74(19) . . . . ?
C40 N4 C28 Ru1 -23.5(3) . . . . ?
C29 N3 C28 N4 2.0(3) . . . . ?
C31 N3 C28 N4 -165.2(2) . . . . ?
C29 N3 C28 Ru1 -162.8(2) . . . . ?
C31 N3 C28 Ru1 30.0(3) . . . . ?
C1 Ru1 C28 N4 -130.6(2) . . . . ?
P1 Ru1 C28 N4 -33.1(4) . . . . ?
Cl1 Ru1 C28 N4 70.73(19) . . . . ?
C1 Ru1 C28 N3 31.5(2) . . . . ?
P1 Ru1 C28 N3 128.9(2) . . . . ?
Cl1 Ru1 C28 N3 -127.2(2) . . . . ?
C28 N3 C29 C30 -1.4(3) . . . . ?
C31 N3 C29 C30 167.0(2) . . . . ?
N3 C29 C30 N4 0.1(3) . . . . ?
C28 N4 C30 C29 1.2(3) . . . . ?
C40 N4 C30 C29 -171.2(2) . . . . ?
C28 N3 C31 C36 60.1(3) . . . . ?
C29 N3 C31 C36 -106.4(3) . . . . ?
C28 N3 C31 C32 -128.2(2) . . . . ?
C29 N3 C31 C32 65.4(3) . . . . ?
C36 C31 C32 C33 -1.6(3) . . . . ?
N3 C31 C32 C33 -173.1(2) . . . . ?
C36 C31 C32 C37 176.7(2) . . . . ?
N3 C31 C32 C37 5.2(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C37 C32 C33 C34 -178.0(2) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C32 C33 C34 C38 -179.5(2) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C38 C34 C35 C36 179.9(2) . . . . ?
C34 C35 C36 C31 -1.2(4) . . . . ?
C34 C35 C36 C39 176.3(2) . . . . ?
C32 C31 C36 C35 2.0(3) . . . . ?
N3 C31 C36 C35 173.6(2) . . . . ?
C32 C31 C36 C39 -175.4(2) . . . . ?
N3 C31 C36 C39 -3.9(3) . . . . ?
C28 N4 C40 C45 -86.7(3) . . . . ?
C30 N4 C40 C45 84.5(3) . . . . ?
C28 N4 C40 C41 99.4(3) . . . . ?
C30 N4 C40 C41 -89.4(3) . . . . ?
C45 C40 C41 C42 3.3(4) . . . . ?
N4 C40 C41 C42 177.0(2) . . . . ?
C45 C40 C41 C46 -174.7(2) . . . . ?
N4 C40 C41 C46 -1.1(4) . . . . ?
C40 C41 C42 C43 -1.8(4) . . . . ?
C46 C41 C42 C43 176.2(3) . . . . ?
C41 C42 C43 C44 -0.3(4) . . . . ?
C41 C42 C43 C47 -179.2(3) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C47 C43 C44 C45 180.0(3) . . . . ?
C43 C44 C45 C40 0.3(4) . . . . ?
C43 C44 C45 C48 -177.6(3) . . . . ?
C41 C40 C45 C44 -2.6(4) . . . . ?
N4 C40 C45 C44 -176.3(2) . . . . ?
C41 C40 C45 C48 175.3(2) . . . . ?
N4 C40 C45 C48 1.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound2
_database_code_depnum_ccdc_archive 'CCDC 1027919'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C63 H80 Cl N4 O2 P Ru'
_chemical_formula_weight         1092.80

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   14.687(2)
_cell_length_b                   16.729(2)
_cell_length_c                   24.285(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.749(8)
_cell_angle_gamma                90.00
_cell_volume                     5841.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9927
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      27.36

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312
_exptl_absorpt_coefficient_mu    0.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            95956
_diffrn_reflns_av_R_equivalents  0.0870
_diffrn_reflns_av_sigmaI/netI    0.0681
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.49
_diffrn_reflns_theta_max         27.51
_reflns_number_total             13365
_reflns_number_gt                8756
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0446P)²+8.4528P] 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         13365
_refine_ls_number_parameters     704
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1058
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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 0.736303(17) 0.750476(15) 0.147927(10) 0.01739(7) Uani 1 1 d . . .
Cl1 Cl 0.79706(7) 0.84424(5) 0.22455(3) 0.0336(2) Uani 1 1 d . . .
P1 P 0.66555(6) 0.85687(5) 0.09290(3) 0.01972(17) Uani 1 1 d . . .
O1 O 0.6123(2) 0.4762(2) 0.05441(14) 0.0333(11) Uiso 0.715(7) 1 d P A 1
O2 O 0.93577(17) 0.81542(15) 0.01236(11) 0.0387(6) Uiso 1 1 d . A .
N1 N 0.69873(19) 0.62793(15) 0.23311(11) 0.0246(6) Uani 1 1 d . . .
N2 N 0.82022(19) 0.58936(15) 0.20171(11) 0.0248(6) Uani 1 1 d . . .
N3 N 0.69326(18) 0.63898(15) 0.04243(10) 0.0219(6) Uani 1 1 d . . .
N4 N 0.83188(18) 0.68751(15) 0.06128(11) 0.0225(6) Uani 1 1 d . . .
C1 C 0.7580(2) 0.65032(18) 0.19948(12) 0.0209(7) Uani 1 1 d . . .
C2 C 0.7166(3) 0.5468(2) 0.25690(16) 0.0383(9) Uani 1 1 d . . .
H2A H 0.6658 0.5097 0.2406 0.046 Uiso 1 1 calc R . .
H2B H 0.7236 0.5475 0.2983 0.046 Uiso 1 1 calc R . .
C3 C 0.8066(3) 0.5236(2) 0.24020(15) 0.0344(9) Uani 1 1 d . . .
H3A H 0.8584 0.5212 0.2733 0.041 Uiso 1 1 calc R . .
H3B H 0.8009 0.4713 0.2207 0.041 Uiso 1 1 calc R . .
C4 C 0.6320(2) 0.67524(19) 0.25487(14) 0.0262(7) Uani 1 1 d . . .
C5 C 0.5368(3) 0.6683(2) 0.23222(14) 0.0326(8) Uani 1 1 d . . .
C6 C 0.4738(3) 0.7091(3) 0.25848(17) 0.0434(10) Uani 1 1 d . . .
H6A H 0.4091 0.7054 0.2428 0.052 Uiso 1 1 calc R . .
C7 C 0.5027(3) 0.7545(2) 0.30633(18) 0.0459(10) Uani 1 1 d . . .
C8 C 0.5967(3) 0.7575(2) 0.32878(16) 0.0407(9) Uani 1 1 d . . .
H8A H 0.6176 0.7875 0.3622 0.049 Uiso 1 1 calc R . .
C9 C 0.6625(3) 0.7183(2) 0.30453(14) 0.0312(8) Uani 1 1 d . . .
O1A O 0.6313(6) 0.5066(5) 0.1033(4) 0.033(3) Uani 0.285(7) 1 d P A 2
C10 C 0.5007(3) 0.6179(3) 0.18132(16) 0.0458(10) Uani 1 1 d . . .
H10A H 0.5531 0.5936 0.1681 0.069 Uiso 1 1 calc R . .
H10B H 0.4649 0.6515 0.1515 0.069 Uiso 1 1 calc R . .
H10C H 0.4605 0.5757 0.1911 0.069 Uiso 1 1 calc R . .
C11 C 0.4325(4) 0.7977(3) 0.3341(2) 0.0768(17) Uani 1 1 d . . .
H11A H 0.3695 0.7882 0.3124 0.115 Uiso 1 1 calc R . .
H11B H 0.4455 0.8552 0.3353 0.115 Uiso 1 1 calc R . .
H11C H 0.4373 0.7776 0.3725 0.115 Uiso 1 1 calc R . .
C12 C 0.7634(3) 0.7203(2) 0.33314(16) 0.0419(10) Uani 1 1 d . . .
H12A H 0.8001 0.6903 0.3107 0.063 Uiso 1 1 calc R . .
H12B H 0.7709 0.6961 0.3705 0.063 Uiso 1 1 calc R . .
H12C H 0.7850 0.7759 0.3369 0.063 Uiso 1 1 calc R . .
C13 C 0.9091(2) 0.59076(19) 0.18508(13) 0.0255(7) Uani 1 1 d . . .
C14 C 0.9824(2) 0.6355(2) 0.21661(14) 0.0285(8) Uani 1 1 d . . .
C15 C 1.0698(2) 0.6315(2) 0.20210(15) 0.0343(8) Uani 1 1 d . . .
H15A H 1.1191 0.6630 0.2224 0.041 Uiso 1 1 calc R . .
C16 C 1.0867(3) 0.5829(2) 0.15901(16) 0.0390(9) Uani 1 1 d . . .
C17 C 1.0135(3) 0.5373(2) 0.12993(16) 0.0377(9) Uani 1 1 d . . .
H17A H 1.0243 0.5032 0.1006 0.045 Uiso 1 1 calc R . .
C18 C 0.9249(3) 0.5395(2) 0.14203(14) 0.0295(8) Uani 1 1 d . . .
C19 C 0.9690(3) 0.6853(2) 0.26606(15) 0.0346(8) Uani 1 1 d . . .
H19A H 0.9042 0.6811 0.2704 0.052 Uiso 1 1 calc R . .
H19B H 0.9836 0.7413 0.2597 0.052 Uiso 1 1 calc R . .
H19C H 1.0103 0.6658 0.3003 0.052 Uiso 1 1 calc R . .
C20 C 1.1830(3) 0.5789(3) 0.14489(19) 0.0574(13) Uani 1 1 d . . .
H20A H 1.1820 0.5415 0.1137 0.086 Uiso 1 1 calc R . .
H20B H 1.2281 0.5604 0.1779 0.086 Uiso 1 1 calc R . .
H20C H 1.2010 0.6321 0.1340 0.086 Uiso 1 1 calc R . .
C21 C 0.8486(3) 0.4868(2) 0.11037(16) 0.0403(9) Uani 1 1 d . . .
H21A H 0.7914 0.4959 0.1243 0.060 Uiso 1 1 calc R . .
H21B H 0.8671 0.4306 0.1161 0.060 Uiso 1 1 calc R . .
H21C H 0.8378 0.4995 0.0702 0.060 Uiso 1 1 calc R . .
C22 C 0.7500(2) 0.68735(17) 0.08086(12) 0.0202(7) Uani 1 1 d . A .
C23 C 0.7382(3) 0.61227(19) 0.00011(13) 0.0281(8) Uani 1 1 d . A .
C24 C 0.8253(2) 0.6420(2) 0.01209(13) 0.0282(8) Uani 1 1 d . A .
C25 C 0.6917(3) 0.5618(2) -0.04838(15) 0.0407(9) Uani 1 1 d . . .
H25A H 0.7358 0.5501 -0.0726 0.061 Uiso 1 1 calc R A .
H25B H 0.6380 0.5906 -0.0701 0.061 Uiso 1 1 calc R . .
H25C H 0.6707 0.5116 -0.0342 0.061 Uiso 1 1 calc R . .
C26 C 0.9057(3) 0.6295(2) -0.01623(16) 0.0408(9) Uani 1 1 d . . .
H26A H 0.8862 0.5960 -0.0496 0.061 Uiso 1 1 calc R A .
H26B H 0.9565 0.6031 0.0099 0.061 Uiso 1 1 calc R . .
H26C H 0.9272 0.6814 -0.0275 0.061 Uiso 1 1 calc R . .
C27 C 0.5992(6) 0.6205(5) 0.0418(4) 0.024(3) Uiso 0.715(7) 1 d P A 1
H27A H 0.5671 0.6100 0.0026 0.028 Uiso 0.715(7) 1 calc PR A 1
H27D H 0.5692 0.6677 0.0552 0.028 Uiso 0.715(7) 1 calc PR A 1
C27A C 0.5895(15) 0.6211(13) 0.0467(10) 0.023(7) Uiso 0.285(7) 1 d P A 2
H27B H 0.5746 0.6506 0.0790 0.027 Uiso 0.285(7) 1 calc PR A 2
H27C H 0.5472 0.6403 0.0122 0.027 Uiso 0.285(7) 1 calc PR A 2
C28 C 0.5852(4) 0.5478(3) 0.0784(3) 0.0277(12) Uiso 0.715(7) 1 d P A 1
H28A H 0.6228 0.5547 0.1168 0.033 Uiso 0.715(7) 1 calc PR A 1
H28B H 0.5190 0.5441 0.0811 0.033 Uiso 0.715(7) 1 calc PR A 1
C28A C 0.5742(10) 0.5366(8) 0.0536(7) 0.034(3) Uiso 0.285(7) 1 d P A 2
H28C H 0.5081 0.5276 0.0550 0.040 Uiso 0.285(7) 1 calc PR A 2
H28D H 0.5876 0.5073 0.0207 0.040 Uiso 0.285(7) 1 calc PR A 2
C29 C 0.6080(4) 0.4102(4) 0.0908(3) 0.0440(15) Uiso 0.715(7) 1 d P A 1
H29A H 0.6264 0.3613 0.0738 0.066 Uiso 0.715(7) 1 calc PR A 1
H29B H 0.5443 0.4044 0.0968 0.066 Uiso 0.715(7) 1 calc PR A 1
H29C H 0.6502 0.4195 0.1270 0.066 Uiso 0.715(7) 1 calc PR A 1
C29A C 0.6047(9) 0.4273(8) 0.1167(6) 0.032(3) Uiso 0.285(7) 1 d P A 2
H29D H 0.6493 0.4071 0.1494 0.048 Uiso 0.285(7) 1 calc PR A 2
H29E H 0.6044 0.3920 0.0845 0.048 Uiso 0.285(7) 1 calc PR A 2
H29F H 0.5424 0.4288 0.1253 0.048 Uiso 0.285(7) 1 calc PR A 2
C30 C 0.9139(2) 0.73180(19) 0.08925(14) 0.0262(7) Uani 1 1 d . A .
H30A H 0.9701 0.7022 0.0844 0.031 Uiso 1 1 calc R . .
H30B H 0.9144 0.7338 0.1300 0.031 Uiso 1 1 calc R . .
C31 C 0.9199(2) 0.8161(2) 0.06810(15) 0.0303(8) Uani 1 1 d . . .
H31A H 0.8612 0.8447 0.0689 0.036 Uiso 1 1 calc R A .
H31B H 0.9712 0.8448 0.0930 0.036 Uiso 1 1 calc R . .
C32 C 0.9467(4) 0.8952(3) -0.0069(2) 0.0676(15) Uani 1 1 d . . .
H32A H 0.9582 0.8933 -0.0452 0.101 Uiso 1 1 calc R A .
H32B H 0.9995 0.9208 0.0181 0.101 Uiso 1 1 calc R . .
H32C H 0.8900 0.9258 -0.0066 0.101 Uiso 1 1 calc R . .
C33 C 0.7250(2) 0.94651(18) 0.07211(13) 0.0234(7) Uani 1 1 d . . .
C34 C 0.8017(2) 0.97708(19) 0.10996(14) 0.0279(8) Uani 1 1 d . . .
H34A H 0.8244 0.9495 0.1442 0.033 Uiso 1 1 calc R . .
C35 C 0.8453(3) 1.0470(2) 0.09856(16) 0.0355(9) Uani 1 1 d . . .
H35A H 0.8969 1.0672 0.1251 0.043 Uiso 1 1 calc R . .
C36 C 0.8135(3) 1.0874(2) 0.04836(17) 0.0402(10) Uani 1 1 d . . .
H36A H 0.8426 1.1357 0.0407 0.048 Uiso 1 1 calc R . .
C37 C 0.7399(3) 1.0574(2) 0.00971(17) 0.0395(9) Uani 1 1 d . . .
H37A H 0.7191 1.0843 -0.0250 0.047 Uiso 1 1 calc R . .
C38 C 0.6957(3) 0.9874(2) 0.02136(15) 0.0319(8) Uani 1 1 d . . .
H38A H 0.6449 0.9672 -0.0056 0.038 Uiso 1 1 calc R . .
C39 C 0.5974(2) 0.82775(18) 0.02351(13) 0.0237(7) Uani 1 1 d . . .
C40 C 0.6456(3) 0.8007(2) -0.01714(14) 0.0297(8) Uani 1 1 d . . .
H40A H 0.7117 0.8000 -0.0089 0.036 Uiso 1 1 calc R . .
C41 C 0.5973(3) 0.7749(2) -0.06938(15) 0.0341(9) Uani 1 1 d . . .
H41A H 0.6305 0.7567 -0.0967 0.041 Uiso 1 1 calc R . .
C42 C 0.5012(3) 0.7757(2) -0.08170(15) 0.0356(9) Uani 1 1 d . . .
H42A H 0.4685 0.7579 -0.1174 0.043 Uiso 1 1 calc R . .
C43 C 0.4528(3) 0.8023(2) -0.04224(15) 0.0350(9) Uani 1 1 d . . .
H43A H 0.3868 0.8029 -0.0509 0.042 Uiso 1 1 calc R . .
C44 C 0.5004(2) 0.8284(2) 0.01039(14) 0.0292(8) Uani 1 1 d . . .
H44A H 0.4666 0.8467 0.0374 0.035 Uiso 1 1 calc R . .
C45 C 0.5777(2) 0.90716(18) 0.12548(13) 0.0215(7) Uani 1 1 d . . .
C46 C 0.5354(2) 0.9793(2) 0.10553(14) 0.0294(8) Uani 1 1 d . . .
H46A H 0.5525 1.0045 0.0740 0.035 Uiso 1 1 calc R . .
C47 C 0.4691(2) 1.0149(2) 0.13067(16) 0.0343(9) Uani 1 1 d . . .
H47A H 0.4408 1.0636 0.1160 0.041 Uiso 1 1 calc R . .
C48 C 0.4440(3) 0.9800(2) 0.17708(17) 0.0371(9) Uani 1 1 d . . .
H48A H 0.3989 1.0045 0.1946 0.045 Uiso 1 1 calc R . .
C49 C 0.4853(3) 0.9088(2) 0.19745(16) 0.0377(9) Uani 1 1 d . . .
H49A H 0.4683 0.8843 0.2292 0.045 Uiso 1 1 calc R . .
C50 C 0.5514(2) 0.87271(19) 0.17221(14) 0.0281(8) Uani 1 1 d . . .
H50A H 0.5791 0.8239 0.1869 0.034 Uiso 1 1 calc R . .
C51 C 0.7663(4) 0.2276(3) -0.0864(3) 0.0691(15) Uani 1 1 d . . .
C52 C 0.6791(3) 0.2588(3) -0.0840(2) 0.0571(13) Uani 1 1 d . . .
H52A H 0.6261 0.2408 -0.1103 0.069 Uiso 1 1 calc R . .
C53 C 0.6684(3) 0.3132(3) -0.0459(2) 0.0681(14) Uani 1 1 d . . .
H53A H 0.6084 0.3347 -0.0463 0.082 Uiso 1 1 calc R . .
C54 C 0.7458(4) 0.3399(3) -0.0044(2) 0.0690(14) Uani 1 1 d . . .
H54A H 0.7376 0.3789 0.0227 0.083 Uiso 1 1 calc R . .
C55 C 0.8286(4) 0.3097(3) -0.0041(2) 0.0698(15) Uani 1 1 d . . .
H55A H 0.8806 0.3258 0.0237 0.084 Uiso 1 1 calc R . .
C56 C 0.8405(3) 0.2501(3) -0.0477(3) 0.0706(17) Uani 1 1 d . . .
H56A H 0.9001 0.2283 -0.0481 0.085 Uiso 1 1 calc R . .
C57 C 0.7787(5) 0.1694(4) -0.1300(3) 0.108(2) Uani 1 1 d . . .
H57A H 0.8446 0.1549 -0.1248 0.162 Uiso 1 1 calc R . .
H57B H 0.7580 0.1933 -0.1673 0.162 Uiso 1 1 calc R . .
H57C H 0.7418 0.1214 -0.1269 0.162 Uiso 1 1 calc R . .
C60 C 0.3215(16) 0.5567(14) 0.3306(8) 0.150(9) Uani 0.50 1 d PD B 1
H60A H 0.2539 0.5645 0.3218 0.226 Uiso 0.50 1 calc PR B 1
H60B H 0.3525 0.6073 0.3258 0.226 Uiso 0.50 1 calc PR B 1
H60C H 0.3408 0.5386 0.3696 0.226 Uiso 0.50 1 calc PR B 1
C61 C 0.3490(14) 0.4923(9) 0.2901(6) 0.105(10) Uani 0.50 1 d PD B 1
C62 C 0.4413(12) 0.4735(16) 0.2963(11) 0.213(19) Uani 0.50 1 d PD B 1
H62A H 0.4878 0.5003 0.3228 0.255 Uiso 0.50 1 calc PR B 1
C63 C 0.4634(11) 0.4144(13) 0.2623(9) 0.180(15) Uani 0.50 1 d PD B 1
H63A H 0.5261 0.3965 0.2689 0.216 Uiso 0.50 1 calc PR B 1
C64 C 0.4014(11) 0.3792(9) 0.2195(8) 0.116(7) Uani 0.50 1 d PD B 1
H64A H 0.4227 0.3429 0.1949 0.139 Uiso 0.50 1 calc PR B 1
C65 C 0.3081(9) 0.3965(9) 0.2121(6) 0.116(5) Uani 0.50 1 d PD B 1
H65A H 0.2629 0.3717 0.1837 0.139 Uiso 0.50 1 calc PR B 1
C66 C 0.2842(9) 0.4532(9) 0.2493(6) 0.098(4) Uani 0.50 1 d PD B 1
H66A H 0.2203 0.4655 0.2464 0.118 Uiso 0.50 1 calc PR B 1
C100 C 0.2882(6) 0.6077(7) 0.3531(5) 0.082(4) Uani 0.50 1 d PD C 2
H10D H 0.3036 0.6373 0.3887 0.123 Uiso 0.50 1 calc PR C 2
H10E H 0.2363 0.5713 0.3541 0.123 Uiso 0.50 1 calc PR C 2
H10F H 0.2703 0.6455 0.3219 0.123 Uiso 0.50 1 calc PR C 2
C101 C 0.3736(6) 0.5593(7) 0.3447(5) 0.053(3) Uani 0.50 1 d PD C 2
H10G H 0.4261 0.5961 0.3439 0.063 Uiso 0.50 1 calc PR C 2
H10H H 0.3927 0.5222 0.3767 0.063 Uiso 0.50 1 calc PR C 2
C102 C 0.3516(8) 0.5116(8) 0.2899(5) 0.064(6) Uani 0.50 1 d PD C 2
H10I H 0.3349 0.5488 0.2576 0.077 Uiso 0.50 1 calc PR C 2
H10J H 0.2978 0.4761 0.2901 0.077 Uiso 0.50 1 calc PR C 2
C103 C 0.4360(8) 0.4615(7) 0.2832(4) 0.046(3) Uani 0.50 1 d PD C 2
H10K H 0.4903 0.4972 0.2848 0.055 Uiso 0.50 1 calc PR C 2
H10L H 0.4511 0.4234 0.3149 0.055 Uiso 0.50 1 calc PR C 2
C104 C 0.4188(11) 0.4155(7) 0.2283(5) 0.082(5) Uani 0.50 1 d PD C 2
H10M H 0.4747 0.3850 0.2255 0.123 Uiso 0.50 1 calc PR C 2
H10N H 0.4041 0.4530 0.1967 0.123 Uiso 0.50 1 calc PR C 2
H10O H 0.3665 0.3787 0.2271 0.123 Uiso 0.50 1 calc PR C 2
H90 H 0.638(2) 0.7207(19) 0.1344(13) 0.028(9) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C22 1.985(3) . ?
Ru1 C1 2.077(3) . ?
Ru1 P1 2.3384(8) . ?
Ru1 Cl1 2.4583(9) . ?
Ru1 H90 1.50(3) . ?
P1 C39 1.842(3) . ?
P1 C45 1.847(3) . ?
P1 C33 1.857(3) . ?
O1 C28 1.423(7) . ?
O1 C29 1.425(7) . ?
O2 C31 1.419(4) . ?
O2 C32 1.433(5) . ?
N1 C1 1.362(4) . ?
N1 C4 1.441(4) . ?
N1 C2 1.477(4) . ?
N2 C1 1.363(4) . ?
N2 C13 1.442(4) . ?
N2 C3 1.483(4) . ?
N3 C22 1.380(4) . ?
N3 C23 1.402(4) . ?
N3 C27 1.414(9) . ?
N3 C27A 1.58(2) . ?
N4 C22 1.381(4) . ?
N4 C24 1.403(4) . ?
N4 C30 1.459(4) . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.398(5) . ?
C4 C5 1.399(5) . ?
C5 C6 1.404(5) . ?
C5 C10 1.501(5) . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.379(6) . ?
C7 C11 1.524(6) . ?
C8 C9 1.392(5) . ?
C8 H8A 0.9500 . ?
C9 C12 1.504(5) . ?
O1A C28A 1.416(17) . ?
O1A C29A 1.438(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.405(5) . ?
C13 C18 1.407(5) . ?
C14 C15 1.400(5) . ?
C14 C19 1.507(5) . ?
C15 C16 1.387(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.388(5) . ?
C16 C20 1.525(5) . ?
C17 C18 1.392(5) . ?
C17 H17A 0.9500 . ?
C18 C21 1.508(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C23 C24 1.348(5) . ?
C23 C25 1.497(5) . ?
C24 C26 1.498(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.544(10) . ?
C27 H27A 0.9900 . ?
C27 H27D 0.9900 . ?
C27A C28A 1.45(3) . ?
C27A H27B 0.9900 . ?
C27A H27C 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C31 1.509(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.397(5) . ?
C33 C38 1.399(4) . ?
C34 C35 1.389(5) . ?
C34 H34A 0.9500 . ?
C35 C36 1.389(5) . ?
C35 H35A 0.9500 . ?
C36 C37 1.374(5) . ?
C36 H36A 0.9500 . ?
C37 C38 1.395(5) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
C39 C44 1.395(5) . ?
C39 C40 1.402(5) . ?
C40 C41 1.390(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.382(5) . ?
C41 H41A 0.9500 . ?
C42 C43 1.378(5) . ?
C42 H42A 0.9500 . ?
C43 C44 1.396(5) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?
C45 C50 1.396(4) . ?
C45 C46 1.399(4) . ?
C46 C47 1.384(5) . ?
C46 H46A 0.9500 . ?
C47 C48 1.385(5) . ?
C47 H47A 0.9500 . ?
C48 C49 1.381(5) . ?
C48 H48A 0.9500 . ?
C49 C50 1.388(5) . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9500 . ?
C51 C56 1.340(7) . ?
C51 C52 1.395(7) . ?
C51 C57 1.477(7) . ?
C52 C53 1.330(7) . ?
C52 H52A 0.9500 . ?
C53 C54 1.429(7) . ?
C53 H53A 0.9500 . ?
C54 C55 1.316(7) . ?
C54 H54A 0.9500 . ?
C55 C56 1.491(8) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 C61 1.57(2) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.370(10) . ?
C61 C66 1.391(17) . ?
C62 C63 1.368(10) . ?
C62 H62A 0.9500 . ?
C63 C64 1.367(9) . ?
C63 H63A 0.9500 . ?
C64 C65 1.375(9) . ?
C64 H64A 0.9500 . ?
C65 C66 1.401(9) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
C100 C101 1.542(8) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C101 C102 1.529(9) . ?
C101 H10G 0.9900 . ?
C101 H10H 0.9900 . ?
C102 C103 1.533(8) . ?
C102 H10I 0.9900 . ?
C102 H10J 0.9900 . ?
C103 C104 1.516(9) . ?
C103 H10K 0.9900 . ?
C103 H10L 0.9900 . ?
C104 H10M 0.9800 . ?
C104 H10N 0.9800 . ?
C104 H10O 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
C22 Ru1 C1 92.10(12) . . ?
C22 Ru1 P1 92.49(9) . . ?
C1 Ru1 P1 162.61(9) . . ?
C22 Ru1 Cl1 151.48(10) . . ?
C1 Ru1 Cl1 94.07(8) . . ?
P1 Ru1 Cl1 89.85(3) . . ?
C22 Ru1 H90 84.0(12) . . ?
C1 Ru1 H90 83.5(12) . . ?
P1 Ru1 H90 80.3(12) . . ?
Cl1 Ru1 H90 124.3(12) . . ?
C39 P1 C45 102.45(15) . . ?
C39 P1 C33 99.38(14) . . ?
C45 P1 C33 99.03(14) . . ?
C39 P1 Ru1 114.65(10) . . ?
C45 P1 Ru1 111.69(10) . . ?
C33 P1 Ru1 126.24(11) . . ?
C28 O1 C29 110.3(4) . . ?
C31 O2 C32 110.8(3) . . ?
C1 N1 C4 129.4(3) . . ?
C1 N1 C2 113.8(3) . . ?
C4 N1 C2 116.2(3) . . ?
C1 N2 C13 127.9(3) . . ?
C1 N2 C3 113.8(3) . . ?
C13 N2 C3 115.8(3) . . ?
C22 N3 C23 111.9(3) . . ?
C22 N3 C27 126.1(5) . . ?
C23 N3 C27 121.9(5) . . ?
C22 N3 C27A 121.7(9) . . ?
C23 N3 C27A 126.3(9) . . ?
C27 N3 C27A 4.5(12) . . ?
C22 N4 C24 112.2(3) . . ?
C22 N4 C30 122.4(3) . . ?
C24 N4 C30 125.4(3) . . ?
N1 C1 N2 106.0(3) . . ?
N1 C1 Ru1 123.0(2) . . ?
N2 C1 Ru1 130.3(2) . . ?
N1 C2 C3 103.1(3) . . ?
N1 C2 H2A 111.1 . . ?
C3 C2 H2A 111.1 . . ?
N1 C2 H2B 111.1 . . ?
C3 C2 H2B 111.1 . . ?
H2A C2 H2B 109.1 . . ?
N2 C3 C2 102.5(3) . . ?
N2 C3 H3A 111.3 . . ?
C2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 N1 118.5(3) . . ?
C5 C4 N1 120.7(3) . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 C10 121.9(3) . . ?
C6 C5 C10 119.4(4) . . ?
C7 C6 C5 122.1(4) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C8 C7 C6 117.7(4) . . ?
C8 C7 C11 121.4(4) . . ?
C6 C7 C11 120.9(4) . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8A 118.6 . . ?
C9 C8 H8A 118.6 . . ?
C8 C9 C4 118.7(4) . . ?
C8 C9 C12 119.8(3) . . ?
C4 C9 C12 121.5(3) . . ?
C28A O1A C29A 112.3(10) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 120.3(3) . . ?
C14 C13 N2 119.6(3) . . ?
C18 C13 N2 119.6(3) . . ?
C15 C14 C13 118.5(3) . . ?
C15 C14 C19 120.2(3) . . ?
C13 C14 C19 121.2(3) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15A 118.9 . . ?
C14 C15 H15A 118.9 . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C20 120.8(4) . . ?
C17 C16 C20 121.3(4) . . ?
C16 C17 C18 122.6(3) . . ?
C16 C17 H17A 118.7 . . ?
C18 C17 H17A 118.7 . . ?
C17 C18 C13 118.4(3) . . ?
C17 C18 C21 120.4(3) . . ?
C13 C18 C21 121.1(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 N4 102.5(2) . . ?
N3 C22 Ru1 136.0(2) . . ?
N4 C22 Ru1 121.5(2) . . ?
C24 C23 N3 106.9(3) . . ?
C24 C23 C25 129.7(3) . . ?
N3 C23 C25 123.3(3) . . ?
C23 C24 N4 106.4(3) . . ?
C23 C24 C26 130.7(3) . . ?
N4 C24 C26 122.8(3) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N3 C27 C28 114.2(6) . . ?
N3 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 . . ?
N3 C27 H27D 108.7 . . ?
C28 C27 H27D 108.7 . . ?
H27A C27 H27D 107.6 . . ?
C28A C27A N3 111.6(15) . . ?
C28A C27A H27B 109.3 . . ?
N3 C27A H27B 109.3 . . ?
C28A C27A H27C 109.3 . . ?
N3 C27A H27C 109.3 . . ?
H27B C27A H27C 108.0 . . ?
O1 C28 C27 110.3(5) . . ?
O1 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
O1 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
O1A C28A C27A 111.5(15) . . ?
O1A C28A H28C 109.3 . . ?
C27A C28A H28C 109.3 . . ?
O1A C28A H28D 109.3 . . ?
C27A C28A H28D 109.3 . . ?
H28C C28A H28D 108.0 . . ?
O1 C29 H29A 109.5 . . ?
O1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
O1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1A C29A H29D 109.5 . . ?
O1A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
O1A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N4 C30 C31 114.6(3) . . ?
N4 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
N4 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
O2 C31 C30 110.4(3) . . ?
O2 C31 H31A 109.6 . . ?
C30 C31 H31A 109.6 . . ?
O2 C31 H31B 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 117.6(3) . . ?
C34 C33 P1 118.5(2) . . ?
C38 C33 P1 123.9(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34A 119.3 . . ?
C33 C34 H34A 119.3 . . ?
C36 C35 C34 119.9(4) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37A 119.9 . . ?
C38 C37 H37A 119.9 . . ?
C37 C38 C33 121.1(3) . . ?
C37 C38 H38A 119.4 . . ?
C33 C38 H38A 119.4 . . ?
C44 C39 C40 118.7(3) . . ?
C44 C39 P1 123.1(3) . . ?
C40 C39 P1 118.1(3) . . ?
C41 C40 C39 120.4(3) . . ?
C41 C40 H40A 119.8 . . ?
C39 C40 H40A 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41A 119.9 . . ?
C40 C41 H41A 119.9 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 120.3(3) . . ?
C42 C43 H43A 119.8 . . ?
C44 C43 H43A 119.8 . . ?
C39 C44 C43 120.3(3) . . ?
C39 C44 H44A 119.9 . . ?
C43 C44 H44A 119.9 . . ?
C50 C45 C46 117.4(3) . . ?
C50 C45 P1 119.6(2) . . ?
C46 C45 P1 123.0(3) . . ?
C47 C46 C45 121.4(3) . . ?
C47 C46 H46A 119.3 . . ?
C45 C46 H46A 119.3 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47A 119.8 . . ?
C48 C47 H47A 119.8 . . ?
C49 C48 C47 119.0(3) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 120.9(3) . . ?
C48 C49 H49A 119.6 . . ?
C50 C49 H49A 119.6 . . ?
C49 C50 C45 120.9(3) . . ?
C49 C50 H50A 119.5 . . ?
C45 C50 H50A 119.5 . . ?
C56 C51 C52 119.2(6) . . ?
C56 C51 C57 119.1(6) . . ?
C52 C51 C57 121.7(6) . . ?
C53 C52 C51 121.7(5) . . ?
C53 C52 H52A 119.2 . . ?
C51 C52 H52A 119.2 . . ?
C52 C53 C54 121.0(5) . . ?
C52 C53 H53A 119.5 . . ?
C54 C53 H53A 119.5 . . ?
C55 C54 C53 119.0(6) . . ?
C55 C54 H54A 120.5 . . ?
C53 C54 H54A 120.5 . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55A 120.1 . . ?
C56 C55 H55A 120.1 . . ?
C51 C56 C55 119.3(5) . . ?
C51 C56 H56A 120.4 . . ?
C55 C56 H56A 120.4 . . ?
C51 C57 H57A 109.5 . . ?
C51 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C51 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 119.1(11) . . ?
C62 C61 C60 117.8(19) . . ?
C66 C61 C60 123.1(17) . . ?
C63 C62 C61 116.8(16) . . ?
C63 C62 H62A 121.6 . . ?
C61 C62 H62A 121.6 . . ?
C64 C63 C62 124.5(15) . . ?
C64 C63 H63A 117.8 . . ?
C62 C63 H63A 117.8 . . ?
C63 C64 C65 120.0(11) . . ?
C63 C64 H64A 120.0 . . ?
C65 C64 H64A 120.0 . . ?
C64 C65 C66 115.6(11) . . ?
C64 C65 H65A 122.2 . . ?
C66 C65 H65A 122.2 . . ?
C61 C66 C65 123.6(11) . . ?
C61 C66 H66A 118.2 . . ?
C65 C66 H66A 118.2 . . ?
C101 C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C101 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
C102 C101 C100 110.8(7) . . ?
C102 C101 H10G 109.5 . . ?
C100 C101 H10G 109.5 . . ?
C102 C101 H10H 109.5 . . ?
C100 C101 H10H 109.5 . . ?
H10G C101 H10H 108.1 . . ?
C101 C102 C103 110.2(7) . . ?
C101 C102 H10I 109.6 . . ?
C103 C102 H10I 109.6 . . ?
C101 C102 H10J 109.6 . . ?
C103 C102 H10J 109.6 . . ?
H10I C102 H10J 108.1 . . ?
C104 C103 C102 112.2(7) . . ?
C104 C103 H10K 109.2 . . ?
C102 C103 H10K 109.2 . . ?
C104 C103 H10L 109.2 . . ?
C102 C103 H10L 109.2 . . ?
H10K C103 H10L 107.9 . . ?
C103 C104 H10M 109.5 . . ?
C103 C104 H10N 109.5 . . ?
H10M C104 H10N 109.5 . . ?
C103 C104 H10O 109.5 . . ?
H10M C104 H10O 109.5 . . ?
H10N C104 H10O 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound3
_database_code_depnum_ccdc_archive 'CCDC 1027920'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C38 H50 Cl F N4 O2 Ru S'
_chemical_formula_weight         782.40

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'
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'
O O 0.0106 0.0060 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8552(11)
_cell_length_b                   11.8620(15)
_cell_length_c                   19.312(3)
_cell_angle_alpha                80.115(7)
_cell_angle_beta                 89.229(6)
_cell_angle_gamma                69.025(6)
_cell_volume                     1863.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.40

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9324
_exptl_absorpt_correction_T_max  0.9767
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31431
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         27.56
_reflns_number_total             8517
_reflns_number_gt                6283
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0451P)²+2.0619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8517
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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 0.78272(3) 0.69508(3) 0.760901(15) 0.01623(9) Uani 1 1 d . . .
Cl1 Cl 1.01177(9) 0.57460(7) 0.84936(4) 0.01552(18) Uani 1 1 d . . .
S1 S 0.55231(11) 0.81237(9) 0.68658(5) 0.0260(2) Uani 1 1 d . . .
F1 F 0.3872(3) 1.3482(2) 0.63273(17) 0.0616(8) Uani 1 1 d . . .
O1 O 1.1632(8) 0.8106(7) 0.5866(4) 0.034(2) Uiso 0.441(9) 1 d P A 1
O1A O 1.0976(6) 0.8796(6) 0.5655(3) 0.0320(17) Uiso 0.559(9) 1 d P A 2
O2 O 0.8642(4) 0.9138(3) 0.98523(14) 0.0394(7) Uani 1 1 d . A .
N1 N 0.8783(3) 0.9335(3) 0.72127(15) 0.0199(6) Uani 1 1 d . . .
N2 N 0.8143(3) 0.9006(3) 0.82780(15) 0.0185(6) Uani 1 1 d . . .
N3 N 0.6518(3) 0.4898(3) 0.73903(16) 0.0222(7) Uani 1 1 d . . .
N4 N 0.5591(3) 0.5721(3) 0.82989(15) 0.0203(6) Uani 1 1 d . . .
C1 C 0.8957(4) 0.6458(3) 0.6860(2) 0.0229(8) Uani 1 1 d . . .
H1A H 0.8343 0.6676 0.6439 0.027 Uiso 1 1 calc R . .
C2 C 1.0729(5) 0.5753(4) 0.6810(2) 0.0438(12) Uani 1 1 d . . .
H2A H 1.0941 0.5639 0.6333 0.066 Uiso 1 1 calc R . .
H2B H 1.1030 0.4967 0.7113 0.066 Uiso 1 1 calc R . .
H2C H 1.1349 0.6201 0.6951 0.066 Uiso 1 1 calc R . .
C3 C 0.8367(4) 0.8512(3) 0.76874(18) 0.0187(8) Uani 1 1 d . A .
C4 C 0.8808(4) 1.0305(3) 0.7512(2) 0.0249(8) Uani 1 1 d . A .
H4A H 0.9060 1.0972 0.7291 0.030 Uiso 1 1 calc R . .
C5 C 0.8406(4) 1.0104(3) 0.8173(2) 0.0223(8) Uani 1 1 d . A .
H5A H 0.8317 1.0606 0.8504 0.027 Uiso 1 1 calc R . .
C6 C 0.9376(13) 0.9080(11) 0.6494(6) 0.017(3) Uiso 0.441(9) 1 d P A 1
H6A H 0.8879 0.8555 0.6335 0.021 Uiso 0.441(9) 1 calc PR A 1
H6B H 0.9040 0.9847 0.6160 0.021 Uiso 0.441(9) 1 calc PR A 1
C6A C 0.9043(11) 0.9320(9) 0.6495(5) 0.019(2) Uiso 0.559(9) 1 d P A 2
H6AA H 0.8365 1.0101 0.6222 0.023 Uiso 0.559(9) 1 calc PR A 2
H6AB H 0.8727 0.8685 0.6355 0.023 Uiso 0.559(9) 1 calc PR A 2
C7 C 1.1165(10) 0.8480(10) 0.6505(5) 0.023(2) Uiso 0.441(9) 1 d P A 1
H7A H 1.1668 0.9051 0.6591 0.028 Uiso 0.441(9) 1 calc PR A 1
H7B H 1.1525 0.7775 0.6884 0.028 Uiso 0.441(9) 1 calc PR A 1
C7A C 1.0801(8) 0.9085(8) 0.6332(4) 0.0260(18) Uiso 0.559(9) 1 d P A 2
H7AA H 1.1059 0.9810 0.6346 0.031 Uiso 0.559(9) 1 calc PR A 2
H7AB H 1.1516 0.8410 0.6671 0.031 Uiso 0.559(9) 1 calc PR A 2
C8 C 1.2222(14) 0.8750(12) 0.5333(6) 0.031(3) Uiso 0.441(9) 1 d P A 1
H8A H 1.2421 0.8339 0.4936 0.047 Uiso 0.441(9) 1 calc PR A 1
H8B H 1.3214 0.8794 0.5498 0.047 Uiso 0.441(9) 1 calc PR A 1
H8C H 1.1440 0.9565 0.5196 0.047 Uiso 0.441(9) 1 calc PR A 1
C8A C 1.2319(11) 0.9040(10) 0.5368(5) 0.037(3) Uiso 0.559(9) 1 d P A 2
H8AA H 1.2442 0.8861 0.4900 0.055 Uiso 0.559(9) 1 calc PR A 2
H8AB H 1.3278 0.8536 0.5655 0.055 Uiso 0.559(9) 1 calc PR A 2
H8AC H 1.2154 0.9889 0.5353 0.055 Uiso 0.559(9) 1 calc PR A 2
C9 C 0.7632(4) 0.8462(3) 0.89330(18) 0.0221(8) Uani 1 1 d . A .
H9A H 0.7429 0.7739 0.8858 0.027 Uiso 1 1 calc R . .
H9B H 0.6622 0.9044 0.9055 0.027 Uiso 1 1 calc R . .
C10 C 0.8856(5) 0.8103(3) 0.95383(19) 0.0261(8) Uani 1 1 d . . .
H10A H 0.8717 0.7453 0.9882 0.031 Uiso 1 1 calc R A .
H10B H 0.9941 0.7802 0.9372 0.031 Uiso 1 1 calc R . .
C11 C 0.9594(6) 0.8799(5) 1.0490(2) 0.0539(14) Uani 1 1 d . . .
H11A H 0.9430 0.9514 1.0694 0.081 Uiso 1 1 calc R A .
H11B H 1.0716 0.8434 1.0397 0.081 Uiso 1 1 calc R . .
H11C H 0.9280 0.8218 1.0811 0.081 Uiso 1 1 calc R . .
C12 C 0.5116(4) 0.9719(3) 0.6731(2) 0.0222(8) Uani 1 1 d . . .
C13 C 0.5093(4) 1.0358(3) 0.6051(2) 0.0271(9) Uani 1 1 d . . .
H13A H 0.5361 0.9928 0.5680 0.032 Uiso 1 1 calc R . .
C14 C 0.4681(5) 1.1619(4) 0.5919(2) 0.0351(10) Uani 1 1 d . . .
H14A H 0.4663 1.2038 0.5464 0.042 Uiso 1 1 calc R . .
C15 C 0.4304(5) 1.2230(4) 0.6465(3) 0.0354(10) Uani 1 1 d . . .
C16 C 0.4311(5) 1.1648(4) 0.7145(3) 0.0387(11) Uani 1 1 d . . .
H16A H 0.4062 1.2089 0.7511 0.046 Uiso 1 1 calc R . .
C17 C 0.4692(4) 1.0401(4) 0.7270(2) 0.0287(9) Uani 1 1 d . . .
H17A H 0.4668 1.0001 0.7727 0.034 Uiso 1 1 calc R . .
C18 C 0.6636(4) 0.5701(3) 0.77817(18) 0.0172(7) Uani 1 1 d . . .
C19 C 0.5342(5) 0.4311(4) 0.7651(2) 0.0318(10) Uani 1 1 d . . .
H19A H 0.5871 0.3428 0.7780 0.038 Uiso 1 1 calc R . .
H19B H 0.4475 0.4494 0.7300 0.038 Uiso 1 1 calc R . .
C20 C 0.4715(5) 0.4881(4) 0.8284(2) 0.0356(10) Uani 1 1 d . . .
H20A H 0.3554 0.5323 0.8230 0.043 Uiso 1 1 calc R . .
H20B H 0.4961 0.4265 0.8710 0.043 Uiso 1 1 calc R . .
C21 C 0.7516(4) 0.4440(3) 0.68372(19) 0.0233(8) Uani 1 1 d . . .
C22 C 0.9026(4) 0.3519(3) 0.70132(19) 0.0233(8) Uani 1 1 d . . .
C23 C 0.9944(5) 0.3027(4) 0.6480(2) 0.0282(9) Uani 1 1 d . . .
H23A H 1.0948 0.2403 0.6594 0.034 Uiso 1 1 calc R . .
C24 C 0.9410(5) 0.3436(4) 0.5777(2) 0.0307(9) Uani 1 1 d . . .
C25 C 0.7879(5) 0.4343(4) 0.5618(2) 0.0293(9) Uani 1 1 d . . .
H25A H 0.7502 0.4617 0.5150 0.035 Uiso 1 1 calc R . .
C26 C 0.6900(4) 0.4850(3) 0.6136(2) 0.0252(8) Uani 1 1 d . . .
C27 C 0.9670(5) 0.3075(4) 0.7768(2) 0.0317(9) Uani 1 1 d . . .
H27A H 1.0722 0.2443 0.7788 0.048 Uiso 1 1 calc R . .
H27B H 0.8948 0.2752 0.8036 0.048 Uiso 1 1 calc R . .
H27C H 0.9752 0.3747 0.7960 0.048 Uiso 1 1 calc R . .
C28 C 1.0450(6) 0.2928(5) 0.5195(2) 0.0473(12) Uani 1 1 d . . .
H28A H 1.1456 0.2314 0.5395 0.071 Uiso 1 1 calc R . .
H28B H 1.0660 0.3579 0.4890 0.071 Uiso 1 1 calc R . .
H28C H 0.9894 0.2568 0.4929 0.071 Uiso 1 1 calc R . .
C29 C 0.5241(5) 0.5808(4) 0.5942(2) 0.0354(10) Uani 1 1 d . . .
H29A H 0.5042 0.5963 0.5441 0.053 Uiso 1 1 calc R . .
H29B H 0.5180 0.6552 0.6093 0.053 Uiso 1 1 calc R . .
H29C H 0.4443 0.5519 0.6168 0.053 Uiso 1 1 calc R . .
C30 C 0.5451(4) 0.6341(3) 0.88833(19) 0.0194(8) Uani 1 1 d . . .
C31 C 0.6518(4) 0.5758(3) 0.94710(19) 0.0208(8) Uani 1 1 d . . .
C32 C 0.6388(5) 0.6372(3) 1.00330(19) 0.0256(8) Uani 1 1 d . . .
H32A H 0.7113 0.6006 1.0421 0.031 Uiso 1 1 calc R . .
C33 C 0.5200(5) 0.7521(4) 1.0029(2) 0.0293(9) Uani 1 1 d . . .
C34 C 0.4083(5) 0.8026(4) 0.9462(2) 0.0304(9) Uani 1 1 d . . .
H34A H 0.3254 0.8775 0.9467 0.036 Uiso 1 1 calc R . .
C35 C 0.4159(4) 0.7452(4) 0.8885(2) 0.0271(9) Uani 1 1 d . . .
C36 C 0.7745(5) 0.4484(3) 0.9532(2) 0.0298(9) Uani 1 1 d . . .
H36A H 0.7695 0.4179 0.9107 0.045 Uiso 1 1 calc R . .
H36B H 0.7520 0.3960 0.9923 0.045 Uiso 1 1 calc R . .
H36C H 0.8808 0.4499 0.9604 0.045 Uiso 1 1 calc R . .
C37 C 0.5141(6) 0.8201(4) 1.0626(2) 0.0490(12) Uani 1 1 d . . .
H37A H 0.4250 0.8972 1.0537 0.073 Uiso 1 1 calc R . .
H37B H 0.6135 0.8344 1.0663 0.073 Uiso 1 1 calc R . .
H37C H 0.5001 0.7719 1.1058 0.073 Uiso 1 1 calc R . .
C38 C 0.2870(5) 0.7990(4) 0.8299(2) 0.0385(11) Uani 1 1 d . . .
H38A H 0.2094 0.8746 0.8393 0.058 Uiso 1 1 calc R . .
H38B H 0.2337 0.7423 0.8266 0.058 Uiso 1 1 calc R . .
H38C H 0.3356 0.8144 0.7863 0.058 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.807(4) . ?
Ru1 C18 2.089(3) . ?
Ru1 C3 2.101(3) . ?
Ru1 S1 2.3494(9) . ?
Ru1 Cl1 2.5009(8) . ?
S1 C12 1.767(4) . ?
F1 C15 1.371(5) . ?
O1 C8 1.384(13) . ?
O1 C7 1.392(11) . ?
O1A C7A 1.400(8) . ?
O1A C8A 1.407(11) . ?
O2 C10 1.412(5) . ?
O2 C11 1.415(5) . ?
N1 C3 1.367(4) . ?
N1 C4 1.380(5) . ?
N1 C6A 1.404(9) . ?
N1 C6 1.518(12) . ?
N2 C3 1.351(4) . ?
N2 C5 1.385(4) . ?
N2 C9 1.461(4) . ?
N3 C18 1.345(4) . ?
N3 C21 1.431(5) . ?
N3 C19 1.486(4) . ?
N4 C18 1.349(4) . ?
N4 C30 1.430(5) . ?
N4 C20 1.469(4) . ?
C1 C2 1.502(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 C5 1.327(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.485(14) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6A C7A 1.519(11) . ?
C6A H6AA 0.9700 . ?
C6A H6AB 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7A H7AA 0.9700 . ?
C7A H7AB 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C9 C10 1.502(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C17 1.394(5) . ?
C12 C13 1.395(5) . ?
C13 C14 1.384(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.353(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.373(6) . ?
C16 C17 1.372(6) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C19 C20 1.503(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.391(5) . ?
C21 C26 1.405(5) . ?
C22 C23 1.381(5) . ?
C22 C27 1.507(5) . ?
C23 C24 1.388(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.394(6) . ?
C24 C28 1.511(6) . ?
C25 C26 1.386(5) . ?
C25 H25A 0.9300 . ?
C26 C29 1.504(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.397(5) . ?
C30 C35 1.403(5) . ?
C31 C32 1.390(5) . ?
C31 C36 1.498(5) . ?
C32 C33 1.391(5) . ?
C32 H32A 0.9300 . ?
C33 C34 1.384(6) . ?
C33 C37 1.506(6) . ?
C34 C35 1.392(6) . ?
C34 H34A 0.9300 . ?
C35 C38 1.502(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C18 99.49(15) . . ?
C1 Ru1 C3 101.26(14) . . ?
C18 Ru1 C3 158.59(14) . . ?
C1 Ru1 S1 90.49(12) . . ?
C18 Ru1 S1 82.69(9) . . ?
C3 Ru1 S1 91.91(9) . . ?
C1 Ru1 Cl1 94.75(12) . . ?
C18 Ru1 Cl1 95.71(9) . . ?
C3 Ru1 Cl1 87.79(9) . . ?
S1 Ru1 Cl1 174.72(3) . . ?
C12 S1 Ru1 113.66(11) . . ?
C8 O1 C7 124.0(8) . . ?
C7A O1A C8A 108.5(6) . . ?
C10 O2 C11 110.9(3) . . ?
C3 N1 C4 111.1(3) . . ?
C3 N1 C6A 127.8(4) . . ?
C4 N1 C6A 120.9(4) . . ?
C3 N1 C6 122.5(5) . . ?
C4 N1 C6 125.7(5) . . ?
C6A N1 C6 12.1(6) . . ?
C3 N2 C5 111.4(3) . . ?
C3 N2 C9 123.7(3) . . ?
C5 N2 C9 124.9(3) . . ?
C18 N3 C21 128.2(3) . . ?
C18 N3 C19 113.3(3) . . ?
C21 N3 C19 117.9(3) . . ?
C18 N4 C30 125.9(3) . . ?
C18 N4 C20 114.0(3) . . ?
C30 N4 C20 119.5(3) . . ?
C2 C1 Ru1 130.4(3) . . ?
C2 C1 H1A 114.8 . . ?
Ru1 C1 H1A 114.8 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 N1 103.5(3) . . ?
N2 C3 Ru1 122.3(2) . . ?
N1 C3 Ru1 133.7(3) . . ?
C5 C4 N1 106.9(3) . . ?
C5 C4 H4A 126.5 . . ?
N1 C4 H4A 126.5 . . ?
C4 C5 N2 107.1(3) . . ?
C4 C5 H5A 126.5 . . ?
N2 C5 H5A 126.5 . . ?
C7 C6 N1 112.2(8) . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6B 109.2 . . ?
N1 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N1 C6A C7A 112.2(6) . . ?
N1 C6A H6AA 109.2 . . ?
C7A C6A H6AA 109.2 . . ?
N1 C6A H6AB 109.2 . . ?
C7A C6A H6AB 109.2 . . ?
H6AA C6A H6AB 107.9 . . ?
O1 C7 C6 110.1(8) . . ?
O1 C7 H7A 109.6 . . ?
C6 C7 H7A 109.6 . . ?
O1 C7 H7B 109.6 . . ?
C6 C7 H7B 109.6 . . ?
H7A C7 H7B 108.2 . . ?
O1A C7A C6A 106.3(6) . . ?
O1A C7A H7AA 110.5 . . ?
C6A C7A H7AA 110.5 . . ?
O1A C7A H7AB 110.5 . . ?
C6A C7A H7AB 110.5 . . ?
H7AA C7A H7AB 108.7 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1A C8A H8AA 109.5 . . ?
O1A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
O1A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N2 C9 C10 113.4(3) . . ?
N2 C9 H9A 108.9 . . ?
C10 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
C10 C9 H9B 108.9 . . ?
H9A C9 H9B 107.7 . . ?
O2 C10 C9 109.1(3) . . ?
O2 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
O2 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C17 C12 C13 117.4(4) . . ?
C17 C12 S1 122.8(3) . . ?
C13 C12 S1 119.6(3) . . ?
C14 C13 C12 121.3(4) . . ?
C14 C13 H13A 119.4 . . ?
C12 C13 H13A 119.4 . . ?
C15 C14 C13 118.7(4) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C14 C15 F1 118.3(4) . . ?
C14 C15 C16 122.5(4) . . ?
F1 C15 C16 119.3(4) . . ?
C17 C16 C15 118.5(4) . . ?
C17 C16 H16A 120.7 . . ?
C15 C16 H16A 120.7 . . ?
C16 C17 C12 121.6(4) . . ?
C16 C17 H17A 119.2 . . ?
C12 C17 H17A 119.2 . . ?
N3 C18 N4 106.8(3) . . ?
N3 C18 Ru1 130.7(3) . . ?
N4 C18 Ru1 121.8(2) . . ?
N3 C19 C20 102.9(3) . . ?
N3 C19 H19A 111.2 . . ?
C20 C19 H19A 111.2 . . ?
N3 C19 H19B 111.2 . . ?
C20 C19 H19B 111.2 . . ?
H19A C19 H19B 109.1 . . ?
N4 C20 C19 102.9(3) . . ?
N4 C20 H20A 111.2 . . ?
C19 C20 H20A 111.2 . . ?
N4 C20 H20B 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
C22 C21 C26 121.5(4) . . ?
C22 C21 N3 118.8(3) . . ?
C26 C21 N3 119.5(3) . . ?
C23 C22 C21 118.7(3) . . ?
C23 C22 C27 120.2(3) . . ?
C21 C22 C27 121.1(3) . . ?
C22 C23 C24 121.9(4) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C25 118.1(4) . . ?
C23 C24 C28 121.6(4) . . ?
C25 C24 C28 120.3(4) . . ?
C26 C25 C24 122.2(4) . . ?
C26 C25 H25A 118.9 . . ?
C24 C25 H25A 118.9 . . ?
C25 C26 C21 117.7(4) . . ?
C25 C26 C29 120.4(3) . . ?
C21 C26 C29 121.9(4) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C35 121.4(3) . . ?
C31 C30 N4 118.6(3) . . ?
C35 C30 N4 119.7(3) . . ?
C32 C31 C30 118.3(3) . . ?
C32 C31 C36 118.9(3) . . ?
C30 C31 C36 122.8(3) . . ?
C31 C32 C33 121.6(4) . . ?
C31 C32 H32A 119.2 . . ?
C33 C32 H32A 119.2 . . ?
C34 C33 C32 118.4(4) . . ?
C34 C33 C37 120.9(4) . . ?
C32 C33 C37 120.7(4) . . ?
C33 C34 C35 122.3(4) . . ?
C33 C34 H34A 118.9 . . ?
C35 C34 H34A 118.9 . . ?
C34 C35 C30 117.6(3) . . ?
C34 C35 C38 120.8(4) . . ?
C30 C35 C38 121.6(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 S1 C12 -105.18(18) . . . . ?
C18 Ru1 S1 C12 155.32(17) . . . . ?
C3 Ru1 S1 C12 -3.89(17) . . . . ?
Cl1 Ru1 S1 C12 82.7(4) . . . . ?
C18 Ru1 C1 C2 -105.9(4) . . . . ?
C3 Ru1 C1 C2 79.4(4) . . . . ?
S1 Ru1 C1 C2 171.5(4) . . . . ?
Cl1 Ru1 C1 C2 -9.3(4) . . . . ?
C5 N2 C3 N1 0.2(3) . . . . ?
C9 N2 C3 N1 178.2(3) . . . . ?
C5 N2 C3 Ru1 -173.0(2) . . . . ?
C9 N2 C3 Ru1 5.0(4) . . . . ?
C4 N1 C3 N2 0.0(4) . . . . ?
C6A N1 C3 N2 -175.2(5) . . . . ?
C6 N1 C3 N2 171.5(5) . . . . ?
C4 N1 C3 Ru1 172.0(3) . . . . ?
C6A N1 C3 Ru1 -3.2(7) . . . . ?
C6 N1 C3 Ru1 -16.5(7) . . . . ?
C1 Ru1 C3 N2 -162.0(3) . . . . ?
C18 Ru1 C3 N2 32.4(5) . . . . ?
S1 Ru1 C3 N2 107.1(3) . . . . ?
Cl1 Ru1 C3 N2 -67.6(3) . . . . ?
C1 Ru1 C3 N1 27.1(3) . . . . ?
C18 Ru1 C3 N1 -138.5(4) . . . . ?
S1 Ru1 C3 N1 -63.8(3) . . . . ?
Cl1 Ru1 C3 N1 121.5(3) . . . . ?
C3 N1 C4 C5 -0.2(4) . . . . ?
C6A N1 C4 C5 175.4(5) . . . . ?
C6 N1 C4 C5 -171.3(6) . . . . ?
N1 C4 C5 N2 0.3(4) . . . . ?
C3 N2 C5 C4 -0.3(4) . . . . ?
C9 N2 C5 C4 -178.3(3) . . . . ?
C3 N1 C6 C7 -90.4(8) . . . . ?
C4 N1 C6 C7 79.8(9) . . . . ?
C6A N1 C6 C7 150(4) . . . . ?
C3 N1 C6A C7A -112.7(6) . . . . ?
C4 N1 C6A C7A 72.5(8) . . . . ?
C6 N1 C6A C7A -45(3) . . . . ?
C8 O1 C7 C6 99.8(11) . . . . ?
N1 C6 C7 O1 171.5(7) . . . . ?
C8A O1A C7A C6A 157.2(7) . . . . ?
N1 C6A C7A O1A 165.9(6) . . . . ?
C3 N2 C9 C10 118.0(4) . . . . ?
C5 N2 C9 C10 -64.3(4) . . . . ?
C11 O2 C10 C9 170.7(3) . . . . ?
N2 C9 C10 O2 84.5(4) . . . . ?
Ru1 S1 C12 C17 -65.0(3) . . . . ?
Ru1 S1 C12 C13 119.9(3) . . . . ?
C17 C12 C13 C14 0.6(5) . . . . ?
S1 C12 C13 C14 175.9(3) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C13 C14 C15 F1 -179.0(3) . . . . ?
C13 C14 C15 C16 -0.2(6) . . . . ?
C14 C15 C16 C17 -0.9(6) . . . . ?
F1 C15 C16 C17 177.8(3) . . . . ?
C15 C16 C17 C12 2.0(6) . . . . ?
C13 C12 C17 C16 -1.8(5) . . . . ?
S1 C12 C17 C16 -177.0(3) . . . . ?
C21 N3 C18 N4 -171.4(3) . . . . ?
C19 N3 C18 N4 -0.7(4) . . . . ?
C21 N3 C18 Ru1 18.2(5) . . . . ?
C19 N3 C18 Ru1 -171.1(3) . . . . ?
C30 N4 C18 N3 172.4(3) . . . . ?
C20 N4 C18 N3 1.2(4) . . . . ?
C30 N4 C18 Ru1 -16.2(4) . . . . ?
C20 N4 C18 Ru1 172.6(3) . . . . ?
C1 Ru1 C18 N3 -9.7(3) . . . . ?
C3 Ru1 C18 N3 155.9(3) . . . . ?
S1 Ru1 C18 N3 79.6(3) . . . . ?
Cl1 Ru1 C18 N3 -105.5(3) . . . . ?
C1 Ru1 C18 N4 -178.9(3) . . . . ?
C3 Ru1 C18 N4 -13.2(5) . . . . ?
S1 Ru1 C18 N4 -89.6(3) . . . . ?
Cl1 Ru1 C18 N4 85.3(3) . . . . ?
C18 N3 C19 C20 0.1(4) . . . . ?
C21 N3 C19 C20 171.8(3) . . . . ?
C18 N4 C20 C19 -1.1(4) . . . . ?
C30 N4 C20 C19 -173.0(3) . . . . ?
N3 C19 C20 N4 0.6(4) . . . . ?
C18 N3 C21 C22 78.5(5) . . . . ?
C19 N3 C21 C22 -91.8(4) . . . . ?
C18 N3 C21 C26 -106.9(4) . . . . ?
C19 N3 C21 C26 82.8(4) . . . . ?
C26 C21 C22 C23 1.7(5) . . . . ?
N3 C21 C22 C23 176.1(3) . . . . ?
C26 C21 C22 C27 -179.4(3) . . . . ?
N3 C21 C22 C27 -4.9(5) . . . . ?
C21 C22 C23 C24 0.8(5) . . . . ?
C27 C22 C23 C24 -178.2(3) . . . . ?
C22 C23 C24 C25 -2.0(5) . . . . ?
C22 C23 C24 C28 177.5(4) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C28 C24 C25 C26 -178.7(4) . . . . ?
C24 C25 C26 C21 1.5(5) . . . . ?
C24 C25 C26 C29 -178.6(3) . . . . ?
C22 C21 C26 C25 -2.8(5) . . . . ?
N3 C21 C26 C25 -177.2(3) . . . . ?
C22 C21 C26 C29 177.4(3) . . . . ?
N3 C21 C26 C29 3.0(5) . . . . ?
C18 N4 C30 C31 -83.0(4) . . . . ?
C20 N4 C30 C31 87.8(4) . . . . ?
C18 N4 C30 C35 103.3(4) . . . . ?
C20 N4 C30 C35 -85.8(4) . . . . ?
C35 C30 C31 C32 -7.3(5) . . . . ?
N4 C30 C31 C32 179.2(3) . . . . ?
C35 C30 C31 C36 170.2(3) . . . . ?
N4 C30 C31 C36 -3.3(5) . . . . ?
C30 C31 C32 C33 2.1(5) . . . . ?
C36 C31 C32 C33 -175.5(3) . . . . ?
C31 C32 C33 C34 3.0(5) . . . . ?
C31 C32 C33 C37 -176.5(4) . . . . ?
C32 C33 C34 C35 -3.2(6) . . . . ?
C37 C33 C34 C35 176.4(4) . . . . ?
C33 C34 C35 C30 -1.8(5) . . . . ?
C33 C34 C35 C38 176.3(3) . . . . ?
C31 C30 C35 C34 7.1(5) . . . . ?
N4 C30 C35 C34 -179.4(3) . . . . ?
C31 C30 C35 C38 -171.0(3) . . . . ?
N4 C30 C35 C38 2.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.107
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound5
_database_code_depnum_ccdc_archive 'CCDC 1027921'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C38 H49 Cl N4 O2 Ru S'
_chemical_formula_weight         762.39

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'
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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.7968(3)
_cell_length_b                   11.7375(4)
_cell_length_c                   19.4493(7)
_cell_angle_alpha                79.242(2)
_cell_angle_beta                 88.3870(10)
_cell_angle_gamma                68.9680(10)
_cell_volume                     1839.81(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9612
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      27.41

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8905
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31430
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0778
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         27.52
_reflns_number_total             8388
_reflns_number_gt                6011
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0404P)²+2.1390P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8388
_refine_ls_number_parameters     421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_ref         0.1107
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_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 0.29308(3) 0.19234(3) 0.761034(15) 0.01599(9) Uani 1 1 d . . .
Cl1 Cl 0.51760(11) 0.06965(8) 0.84919(5) 0.0249(2) Uani 1 1 d . . .
S1 S 0.06488(11) 0.31399(9) 0.68523(5) 0.0247(2) Uani 1 1 d . . .
O1 O 0.3678(4) 0.4104(3) 0.98364(14) 0.0433(8) Uani 1 1 d . . .
O2 O 0.6125(9) 0.3815(8) 0.5646(3) 0.033(2) Uiso 0.462(11) 1 d P A 1
O2A O 0.6682(7) 0.3156(7) 0.5840(3) 0.0315(19) Uiso 0.538(11) 1 d P A 2
N1 N 0.0566(4) 0.0699(3) 0.82817(15) 0.0220(7) Uani 1 1 d . . .
N2 N 0.1561(4) -0.0166(3) 0.74091(15) 0.0219(7) Uani 1 1 d . . .
N3 N 0.3210(3) 0.3993(3) 0.82707(14) 0.0177(6) Uani 1 1 d . A .
N4 N 0.3872(3) 0.4340(3) 0.72106(14) 0.0196(6) Uani 1 1 d . . .
C1 C 0.4095(4) 0.1411(3) 0.68659(19) 0.0241(8) Uani 1 1 d . . .
H1A H 0.3473 0.1637 0.6438 0.029 Uiso 1 1 calc R . .
C2 C 0.5868(5) 0.0696(4) 0.6816(2) 0.0375(10) Uani 1 1 d . . .
H2A H 0.6093 0.0578 0.6333 0.056 Uiso 1 1 calc R . .
H2B H 0.6167 -0.0117 0.7129 0.056 Uiso 1 1 calc R . .
H2C H 0.6507 0.1156 0.6954 0.056 Uiso 1 1 calc R . .
C3 C 0.0160(4) 0.4757(3) 0.67830(19) 0.0221(8) Uani 1 1 d . . .
C4 C -0.0260(5) 0.5348(4) 0.7357(2) 0.0319(9) Uani 1 1 d . . .
H4A H -0.0270 0.4873 0.7809 0.038 Uiso 1 1 calc R . .
C5 C -0.0663(5) 0.6619(4) 0.7274(3) 0.0420(11) Uani 1 1 d . . .
H5A H -0.0918 0.7005 0.7672 0.050 Uiso 1 1 calc R . .
C6 C -0.0700(5) 0.7339(4) 0.6618(3) 0.0476(13) Uani 1 1 d . . .
H6A H -0.0989 0.8213 0.6565 0.057 Uiso 1 1 calc R . .
C7 C -0.0314(5) 0.6772(4) 0.6046(2) 0.0396(11) Uani 1 1 d . . .
H7A H -0.0339 0.7257 0.5594 0.048 Uiso 1 1 calc R . .
C8 C 0.0111(5) 0.5499(4) 0.6127(2) 0.0306(9) Uani 1 1 d . . .
H8A H 0.0376 0.5121 0.5726 0.037 Uiso 1 1 calc R . .
C9 C 0.3459(4) 0.3493(3) 0.76846(17) 0.0182(7) Uani 1 1 d . A .
C10 C 0.3437(4) 0.5116(3) 0.81636(19) 0.0223(8) Uani 1 1 d . . .
H10A H 0.3318 0.5637 0.8496 0.027 Uiso 1 1 calc R A .
C11 C 0.3858(4) 0.5325(3) 0.7499(2) 0.0245(8) Uani 1 1 d . A .
H11A H 0.4101 0.6024 0.7270 0.029 Uiso 1 1 calc R . .
C12 C 0.2667(4) 0.3435(3) 0.89233(18) 0.0227(8) Uani 1 1 d . . .
H12A H 0.2459 0.2692 0.8847 0.027 Uiso 1 1 calc R A .
H12B H 0.1625 0.4038 0.9044 0.027 Uiso 1 1 calc R . .
C13 C 0.3886(5) 0.3060(3) 0.95320(19) 0.0250(8) Uani 1 1 d . A .
H13A H 0.3720 0.2393 0.9885 0.030 Uiso 1 1 calc R . .
H13B H 0.5008 0.2737 0.9366 0.030 Uiso 1 1 calc R . .
C14 C 0.4617(6) 0.3742(5) 1.0480(2) 0.0557(15) Uani 1 1 d . . .
H14A H 0.4456 0.4478 1.0685 0.084 Uiso 1 1 calc R . .
H14B H 0.5774 0.3351 1.0391 0.084 Uiso 1 1 calc R . .
H14C H 0.4266 0.3149 1.0806 0.084 Uiso 1 1 calc R . .
C15 C 0.4139(13) 0.4369(11) 0.6491(5) 0.018(3) Uiso 0.462(11) 1 d P A 1
H15A H 0.3498 0.5207 0.6225 0.022 Uiso 0.462(11) 1 calc PR A 1
H15B H 0.3752 0.3763 0.6332 0.022 Uiso 0.462(11) 1 calc PR A 1
C15A C 0.4427(11) 0.4101(9) 0.6489(5) 0.017(2) Uiso 0.538(11) 1 d P A 2
H15C H 0.3932 0.3544 0.6343 0.020 Uiso 0.538(11) 1 calc PR A 2
H15D H 0.4053 0.4896 0.6148 0.020 Uiso 0.538(11) 1 calc PR A 2
C16 C 0.5929(11) 0.4064(10) 0.6339(5) 0.025(2) Uiso 0.462(11) 1 d P A 1
H16A H 0.6259 0.4773 0.6374 0.030 Uiso 0.462(11) 1 calc PR A 1
H16B H 0.6611 0.3328 0.6678 0.030 Uiso 0.462(11) 1 calc PR A 1
C16A C 0.6240(9) 0.3519(9) 0.6489(4) 0.0249(19) Uiso 0.538(11) 1 d P A 2
H16C H 0.6741 0.4122 0.6564 0.030 Uiso 0.538(11) 1 calc PR A 2
H16D H 0.6637 0.2786 0.6874 0.030 Uiso 0.538(11) 1 calc PR A 2
C17 C 0.7362(18) 0.4121(15) 0.5371(8) 0.042(4) Uiso 0.462(11) 1 d P A 1
H17A H 0.7506 0.3959 0.4892 0.064 Uiso 0.462(11) 1 calc PR A 1
H17B H 0.8362 0.3623 0.5656 0.064 Uiso 0.462(11) 1 calc PR A 1
H17C H 0.7129 0.5005 0.5362 0.064 Uiso 0.462(11) 1 calc PR A 1
C17A C 0.7375(16) 0.3853(13) 0.5333(7) 0.044(4) Uiso 0.538(11) 1 d P A 2
H17D H 0.7573 0.3494 0.4908 0.067 Uiso 0.538(11) 1 calc PR A 2
H17E H 0.8408 0.3828 0.5525 0.067 Uiso 0.538(11) 1 calc PR A 2
H17F H 0.6620 0.4718 0.5218 0.067 Uiso 0.538(11) 1 calc PR A 2
C18 C 0.1706(4) 0.0659(3) 0.77855(17) 0.0184(7) Uani 1 1 d . . .
C19 C -0.0272(5) -0.0074(4) 0.8205(2) 0.0345(10) Uani 1 1 d . . .
H19A H -0.1128 -0.0192 0.8483 0.041 Uiso 1 1 calc R . .
C20 C 0.0355(5) -0.0619(4) 0.7667(2) 0.0401(11) Uani 1 1 d . . .
H20A H 0.0038 -0.1207 0.7493 0.048 Uiso 1 1 calc R . .
C21 C 0.0372(4) 0.1327(3) 0.88645(18) 0.0206(8) Uani 1 1 d . . .
C22 C -0.0916(4) 0.2461(4) 0.8847(2) 0.0263(9) Uani 1 1 d . . .
C23 C -0.1020(5) 0.3041(4) 0.9419(2) 0.0302(9) Uani 1 1 d . . .
H23A H -0.1873 0.3819 0.9417 0.036 Uiso 1 1 calc R . .
C24 C 0.0073(5) 0.2529(4) 0.99930(19) 0.0265(9) Uani 1 1 d . . .
C25 C 0.1270(5) 0.1367(4) 1.00054(19) 0.0256(8) Uani 1 1 d . . .
H25A H 0.1999 0.0991 1.0403 0.031 Uiso 1 1 calc R . .
C26 C 0.1434(4) 0.0734(3) 0.94535(18) 0.0200(8) Uani 1 1 d . . .
C27 C -0.2177(5) 0.2992(4) 0.8257(2) 0.0383(11) Uani 1 1 d . . .
H27A H -0.1898 0.2455 0.7908 0.057 Uiso 1 1 calc R . .
H27B H -0.2212 0.3826 0.8040 0.057 Uiso 1 1 calc R . .
H27C H -0.3246 0.3045 0.8439 0.057 Uiso 1 1 calc R . .
C28 C -0.0038(6) 0.3206(4) 1.0589(2) 0.0469(12) Uani 1 1 d . . .
H28A H -0.0950 0.4004 1.0492 0.070 Uiso 1 1 calc R . .
H28B H 0.0979 0.3352 1.0640 0.070 Uiso 1 1 calc R . .
H28C H -0.0215 0.2702 1.1024 0.070 Uiso 1 1 calc R . .
C29 C 0.2665(5) -0.0553(3) 0.9508(2) 0.0292(9) Uani 1 1 d . . .
H29A H 0.3289 -0.0798 0.9955 0.044 Uiso 1 1 calc R . .
H29B H 0.3407 -0.0572 0.9121 0.044 Uiso 1 1 calc R . .
H29C H 0.2105 -0.1132 0.9483 0.044 Uiso 1 1 calc R . .
C30 C 0.2553(5) -0.0623(3) 0.68424(19) 0.0236(8) Uani 1 1 d . . .
C31 C 0.1907(5) -0.0204(4) 0.61574(19) 0.0277(9) Uani 1 1 d . . .
C32 C 0.2888(5) -0.0705(4) 0.5632(2) 0.0324(10) Uani 1 1 d . . .
H32A H 0.2479 -0.0420 0.5160 0.039 Uiso 1 1 calc R . .
C33 C 0.4420(5) -0.1593(4) 0.5770(2) 0.0306(9) Uani 1 1 d . . .
C34 C 0.5006(5) -0.2015(4) 0.6467(2) 0.0293(9) Uani 1 1 d . . .
H34A H 0.6056 -0.2641 0.6573 0.035 Uiso 1 1 calc R . .
C35 C 0.4076(5) -0.1533(4) 0.70099(19) 0.0261(9) Uani 1 1 d . . .
C36 C 0.0200(5) 0.0750(4) 0.5988(2) 0.0403(11) Uani 1 1 d . . .
H36A H -0.0299 0.0990 0.6421 0.060 Uiso 1 1 calc R . .
H36B H -0.0459 0.0391 0.5764 0.060 Uiso 1 1 calc R . .
H36C H 0.0256 0.1485 0.5669 0.060 Uiso 1 1 calc R . .
C37 C 0.5469(6) -0.2089(5) 0.5186(2) 0.0446(12) Uani 1 1 d . . .
H37A H 0.4871 -0.1691 0.4735 0.067 Uiso 1 1 calc R . .
H37B H 0.5745 -0.2990 0.5254 0.067 Uiso 1 1 calc R . .
H37C H 0.6473 -0.1907 0.5190 0.067 Uiso 1 1 calc R . .
C38 C 0.4742(5) -0.1987(4) 0.77594(19) 0.0321(10) Uani 1 1 d . . .
H38A H 0.3933 -0.1554 0.8070 0.048 Uiso 1 1 calc R . .
H38B H 0.5745 -0.1819 0.7804 0.048 Uiso 1 1 calc R . .
H38C H 0.4981 -0.2884 0.7890 0.048 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.818(4) . ?
Ru1 C9 2.086(4) . ?
Ru1 C18 2.102(3) . ?
Ru1 S1 2.3592(9) . ?
Ru1 Cl1 2.4783(9) . ?
S1 C3 1.768(4) . ?
O1 C13 1.410(4) . ?
O1 C14 1.428(5) . ?
O2 C17 1.333(16) . ?
O2 C16 1.424(10) . ?
O2A C16A 1.409(9) . ?
O2A C17A 1.427(14) . ?
N1 C18 1.367(4) . ?
N1 C19 1.387(5) . ?
N1 C21 1.438(4) . ?
N2 C18 1.359(4) . ?
N2 C20 1.391(5) . ?
N2 C30 1.447(5) . ?
N3 C9 1.355(4) . ?
N3 C10 1.380(4) . ?
N3 C12 1.466(4) . ?
N4 C9 1.366(4) . ?
N4 C11 1.373(4) . ?
N4 C15 1.408(11) . ?
N4 C15A 1.515(9) . ?
C1 C2 1.493(5) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.396(5) . ?
C3 C8 1.397(5) . ?
C4 C5 1.383(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.374(6) . ?
C6 H6A 0.9500 . ?
C7 C8 1.383(6) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C10 C11 1.337(5) . ?
C10 H10A 0.9500 . ?
C11 H11A 0.9500 . ?
C12 C13 1.511(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.518(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15A C16A 1.493(11) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C19 C20 1.330(6) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(5) . ?
C21 C26 1.402(5) . ?
C22 C23 1.395(5) . ?
C22 C27 1.497(5) . ?
C23 C24 1.388(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(5) . ?
C24 C28 1.506(5) . ?
C25 C26 1.391(5) . ?
C25 H25A 0.9500 . ?
C26 C29 1.496(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C35 1.382(5) . ?
C30 C31 1.392(5) . ?
C31 C32 1.395(5) . ?
C31 C36 1.516(6) . ?
C32 C33 1.372(6) . ?
C32 H32A 0.9500 . ?
C33 C34 1.398(5) . ?
C33 C37 1.511(5) . ?
C34 C35 1.395(5) . ?
C34 H34A 0.9500 . ?
C35 C38 1.512(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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
C1 Ru1 C9 102.06(15) . . ?
C1 Ru1 C18 99.06(15) . . ?
C9 Ru1 C18 158.15(13) . . ?
C1 Ru1 S1 90.04(12) . . ?
C9 Ru1 S1 91.17(9) . . ?
C18 Ru1 S1 83.24(9) . . ?
C1 Ru1 Cl1 94.88(12) . . ?
C9 Ru1 Cl1 88.23(9) . . ?
C18 Ru1 Cl1 95.53(9) . . ?
S1 Ru1 Cl1 175.06(4) . . ?
C3 S1 Ru1 113.32(11) . . ?
C13 O1 C14 110.6(3) . . ?
C17 O2 C16 108.6(9) . . ?
C16A O2A C17A 120.0(8) . . ?
C18 N1 C19 111.2(3) . . ?
C18 N1 C21 125.3(3) . . ?
C19 N1 C21 123.0(3) . . ?
C18 N2 C20 111.0(3) . . ?
C18 N2 C30 127.5(3) . . ?
C20 N2 C30 121.5(3) . . ?
C9 N3 C10 111.8(3) . . ?
C9 N3 C12 123.5(3) . . ?
C10 N3 C12 124.6(3) . . ?
C9 N4 C11 111.4(3) . . ?
C9 N4 C15 129.0(5) . . ?
C11 N4 C15 119.3(5) . . ?
C9 N4 C15A 121.8(4) . . ?
C11 N4 C15A 126.5(5) . . ?
C15 N4 C15A 12.1(6) . . ?
C2 C1 Ru1 130.7(3) . . ?
C2 C1 H1A 114.7 . . ?
Ru1 C1 H1A 114.7 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 117.6(4) . . ?
C4 C3 S1 122.7(3) . . ?
C8 C3 S1 119.7(3) . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5A 119.5 . . ?
C6 C5 H5A 119.5 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6A 120.4 . . ?
C5 C6 H6A 120.4 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C3 121.5(4) . . ?
C7 C8 H8A 119.2 . . ?
C3 C8 H8A 119.2 . . ?
N3 C9 N4 103.2(3) . . ?
N3 C9 Ru1 122.5(2) . . ?
N4 C9 Ru1 133.8(3) . . ?
C11 C10 N3 106.5(3) . . ?
C11 C10 H10A 126.8 . . ?
N3 C10 H10A 126.8 . . ?
C10 C11 N4 107.1(3) . . ?
C10 C11 H11A 126.4 . . ?
N4 C11 H11A 126.4 . . ?
N3 C12 C13 113.3(3) . . ?
N3 C12 H12A 108.9 . . ?
C13 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
C13 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
O1 C13 C12 109.2(3) . . ?
O1 C13 H13A 109.8 . . ?
C12 C13 H13A 109.8 . . ?
O1 C13 H13B 109.8 . . ?
C12 C13 H13B 109.8 . . ?
H13A C13 H13B 108.3 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N4 C15 C16 111.7(8) . . ?
N4 C15 H15A 109.3 . . ?
C16 C15 H15A 109.3 . . ?
N4 C15 H15B 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16A C15A N4 110.9(6) . . ?
C16A C15A H15C 109.5 . . ?
N4 C15A H15C 109.5 . . ?
C16A C15A H15D 109.5 . . ?
N4 C15A H15D 109.5 . . ?
H15C C15A H15D 108.1 . . ?
O2 C16 C15 107.1(7) . . ?
O2 C16 H16A 110.3 . . ?
C15 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.6 . . ?
O2A C16A C15A 108.7(6) . . ?
O2A C16A H16C 109.9 . . ?
C15A C16A H16C 109.9 . . ?
O2A C16A H16D 109.9 . . ?
C15A C16A H16D 109.9 . . ?
H16C C16A H16D 108.3 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2A C17A H17D 109.5 . . ?
O2A C17A H17E 109.5 . . ?
H17D C17A H17E 109.5 . . ?
O2A C17A H17F 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
N2 C18 N1 103.7(3) . . ?
N2 C18 Ru1 132.5(3) . . ?
N1 C18 Ru1 122.7(2) . . ?
C20 C19 N1 106.8(3) . . ?
C20 C19 H19A 126.6 . . ?
N1 C19 H19A 126.6 . . ?
C19 C20 N2 107.3(3) . . ?
C19 C20 H20A 126.4 . . ?
N2 C20 H20A 126.4 . . ?
C22 C21 C26 122.1(3) . . ?
C22 C21 N1 119.6(3) . . ?
C26 C21 N1 118.1(3) . . ?
C23 C22 C21 117.1(3) . . ?
C23 C22 C27 121.5(4) . . ?
C21 C22 C27 121.4(4) . . ?
C24 C23 C22 122.6(4) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C23 C24 C25 118.2(4) . . ?
C23 C24 C28 121.1(4) . . ?
C25 C24 C28 120.7(4) . . ?
C24 C25 C26 122.1(4) . . ?
C24 C25 H25A 119.0 . . ?
C26 C25 H25A 119.0 . . ?
C25 C26 C21 117.7(3) . . ?
C25 C26 C29 120.4(3) . . ?
C21 C26 C29 121.9(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C35 C30 C31 122.3(3) . . ?
C35 C30 N2 118.2(3) . . ?
C31 C30 N2 119.4(3) . . ?
C30 C31 C32 117.3(4) . . ?
C30 C31 C36 121.5(4) . . ?
C32 C31 C36 121.2(4) . . ?
C33 C32 C31 122.6(4) . . ?
C33 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
C32 C33 C34 118.3(4) . . ?
C32 C33 C37 121.2(4) . . ?
C34 C33 C37 120.5(4) . . ?
C35 C34 C33 121.1(4) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C30 C35 C34 118.3(3) . . ?
C30 C35 C38 121.3(3) . . ?
C34 C35 C38 120.4(4) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 S1 C3 -111.43(18) . . . . ?
C9 Ru1 S1 C3 -9.37(16) . . . . ?
C18 Ru1 S1 C3 149.45(17) . . . . ?
Cl1 Ru1 S1 C3 73.6(4) . . . . ?
C9 Ru1 C1 C2 79.4(4) . . . . ?
C18 Ru1 C1 C2 -106.3(4) . . . . ?
S1 Ru1 C1 C2 170.6(4) . . . . ?
Cl1 Ru1 C1 C2 -9.9(4) . . . . ?
Ru1 S1 C3 C4 -60.6(3) . . . . ?
Ru1 S1 C3 C8 122.5(3) . . . . ?
C8 C3 C4 C5 -1.8(5) . . . . ?
S1 C3 C4 C5 -178.8(3) . . . . ?
C3 C4 C5 C6 1.7(6) . . . . ?
C4 C5 C6 C7 -0.6(7) . . . . ?
C5 C6 C7 C8 -0.2(6) . . . . ?
C6 C7 C8 C3 0.1(6) . . . . ?
C4 C3 C8 C7 0.9(5) . . . . ?
S1 C3 C8 C7 178.0(3) . . . . ?
C10 N3 C9 N4 0.8(4) . . . . ?
C12 N3 C9 N4 177.3(3) . . . . ?
C10 N3 C9 Ru1 -171.7(2) . . . . ?
C12 N3 C9 Ru1 4.8(4) . . . . ?
C11 N4 C9 N3 -0.6(4) . . . . ?
C15 N4 C9 N3 -174.2(6) . . . . ?
C15A N4 C9 N3 173.8(5) . . . . ?
C11 N4 C9 Ru1 170.7(3) . . . . ?
C15 N4 C9 Ru1 -2.9(8) . . . . ?
C15A N4 C9 Ru1 -14.9(6) . . . . ?
C1 Ru1 C9 N3 -162.1(3) . . . . ?
C18 Ru1 C9 N3 33.0(5) . . . . ?
S1 Ru1 C9 N3 107.6(3) . . . . ?
Cl1 Ru1 C9 N3 -67.5(3) . . . . ?
C1 Ru1 C9 N4 28.0(4) . . . . ?
C18 Ru1 C9 N4 -136.9(4) . . . . ?
S1 Ru1 C9 N4 -62.3(3) . . . . ?
Cl1 Ru1 C9 N4 122.6(3) . . . . ?
C9 N3 C10 C11 -0.7(4) . . . . ?
C12 N3 C10 C11 -177.2(3) . . . . ?
N3 C10 C11 N4 0.3(4) . . . . ?
C9 N4 C11 C10 0.1(4) . . . . ?
C15 N4 C11 C10 174.5(6) . . . . ?
C15A N4 C11 C10 -173.9(5) . . . . ?
C9 N3 C12 C13 117.9(4) . . . . ?
C10 N3 C12 C13 -66.1(4) . . . . ?
C14 O1 C13 C12 170.3(4) . . . . ?
N3 C12 C13 O1 83.8(4) . . . . ?
C9 N4 C15 C16 -108.9(8) . . . . ?
C11 N4 C15 C16 77.9(9) . . . . ?
C15A N4 C15 C16 -52(3) . . . . ?
C9 N4 C15A C16A -92.6(7) . . . . ?
C11 N4 C15A C16A 80.9(8) . . . . ?
C15 N4 C15A C16A 137(4) . . . . ?
C17 O2 C16 C15 150.8(10) . . . . ?
N4 C15 C16 O2 165.8(7) . . . . ?
C17A O2A C16A C15A 105.7(10) . . . . ?
N4 C15A C16A O2A 171.8(6) . . . . ?
C20 N2 C18 N1 0.2(4) . . . . ?
C30 N2 C18 N1 -175.7(3) . . . . ?
C20 N2 C18 Ru1 -167.8(3) . . . . ?
C30 N2 C18 Ru1 16.3(5) . . . . ?
C19 N1 C18 N2 -0.7(4) . . . . ?
C21 N1 C18 N2 172.0(3) . . . . ?
C19 N1 C18 Ru1 168.8(3) . . . . ?
C21 N1 C18 Ru1 -18.5(5) . . . . ?
C1 Ru1 C18 N2 -9.9(4) . . . . ?
C9 Ru1 C18 N2 155.1(3) . . . . ?
S1 Ru1 C18 N2 79.0(3) . . . . ?
Cl1 Ru1 C18 N2 -105.8(3) . . . . ?
C1 Ru1 C18 N1 -176.1(3) . . . . ?
C9 Ru1 C18 N1 -11.0(5) . . . . ?
S1 Ru1 C18 N1 -87.1(3) . . . . ?
Cl1 Ru1 C18 N1 88.1(3) . . . . ?
C18 N1 C19 C20 1.0(5) . . . . ?
C21 N1 C19 C20 -171.9(4) . . . . ?
N1 C19 C20 N2 -0.8(5) . . . . ?
C18 N2 C20 C19 0.4(5) . . . . ?
C30 N2 C20 C19 176.6(4) . . . . ?
C18 N1 C21 C22 104.0(4) . . . . ?
C19 N1 C21 C22 -84.0(5) . . . . ?
C18 N1 C21 C26 -79.9(4) . . . . ?
C19 N1 C21 C26 92.1(4) . . . . ?
C26 C21 C22 C23 5.5(5) . . . . ?
N1 C21 C22 C23 -178.5(3) . . . . ?
C26 C21 C22 C27 -171.3(3) . . . . ?
N1 C21 C22 C27 4.7(5) . . . . ?
C21 C22 C23 C24 -1.0(6) . . . . ?
C27 C22 C23 C24 175.8(4) . . . . ?
C22 C23 C24 C25 -2.9(6) . . . . ?
C22 C23 C24 C28 177.6(4) . . . . ?
C23 C24 C25 C26 2.4(6) . . . . ?
C28 C24 C25 C26 -178.0(4) . . . . ?
C24 C25 C26 C21 1.9(5) . . . . ?
C24 C25 C26 C29 -175.8(3) . . . . ?
C22 C21 C26 C25 -5.9(5) . . . . ?
N1 C21 C26 C25 178.0(3) . . . . ?
C22 C21 C26 C29 171.6(3) . . . . ?
N1 C21 C26 C29 -4.4(5) . . . . ?
C18 N2 C30 C35 78.1(5) . . . . ?
C20 N2 C30 C35 -97.5(4) . . . . ?
C18 N2 C30 C31 -106.5(4) . . . . ?
C20 N2 C30 C31 78.0(5) . . . . ?
C35 C30 C31 C32 -2.5(6) . . . . ?
N2 C30 C31 C32 -177.8(3) . . . . ?
C35 C30 C31 C36 176.9(4) . . . . ?
N2 C30 C31 C36 1.7(5) . . . . ?
C30 C31 C32 C33 1.2(6) . . . . ?
C36 C31 C32 C33 -178.2(4) . . . . ?
C31 C32 C33 C34 0.6(6) . . . . ?
C31 C32 C33 C37 -178.2(4) . . . . ?
C32 C33 C34 C35 -1.2(6) . . . . ?
C37 C33 C34 C35 177.6(4) . . . . ?
C31 C30 C35 C34 1.9(6) . . . . ?
N2 C30 C35 C34 177.3(3) . . . . ?
C31 C30 C35 C38 -179.1(3) . . . . ?
N2 C30 C35 C38 -3.8(5) . . . . ?
C33 C34 C35 C30 0.0(6) . . . . ?
C33 C34 C35 C38 -179.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.105
####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_Compound6
_database_code_depnum_ccdc_archive 'CCDC 1027922'
_audit_update_record             
;
2014-10-07 deposited with the CCDC.
2014-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_formula_sum            'C40 H55 Cl N4 O2 Ru S'
_chemical_formula_weight         792.46

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   25.5160(18)
_cell_length_b                   8.8783(6)
_cell_length_c                   38.627(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8750.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8848
_exptl_absorpt_correction_T_max  0.9851
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            109961
_diffrn_reflns_av_R_equivalents  0.1370
_diffrn_reflns_av_sigmaI/netI    0.0942
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7699
_reflns_number_gt                5084
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0591P)²+6.6945P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7699
_refine_ls_number_parameters     439
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1231
_refine_ls_R_factor_gt           0.0655
_refine_ls_wR_factor_ref         0.1399
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
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 0.250 -0.021 0.036 385 68 ' '
2 0.750 -0.002 -0.036 385 68 ' '
3 0.750 -0.026 0.464 386 68 ' '
4 0.250 -0.012 0.536 384 68 ' '
5 0.223 0.072 0.174 7 1 ' '
6 0.723 0.072 0.326 6 1 ' '
7 0.223 0.428 0.674 7 1 ' '
8 0.723 0.428 0.826 7 1 ' '
9 0.277 0.572 0.174 7 1 ' '
10 0.777 0.572 0.326 6 1 ' '
11 0.277 0.928 0.674 7 1 ' '
12 0.777 0.928 0.826 7 1 ' '
_platon_squeeze_details          
;PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure   ! 
RESPONSE: During the 
refinement of the structure, electron density peaks were located 
that were believed to be highly disordered 
solvent molecules (possibly pentane). Attempts 
made to model the solvent molecule were not successful. 
The SQUEEZE option in PLATON (Spek, 2009) indicated there was a 
large solvent cavity 921.1 Ang^3. In the final cycles of refinement, 
this contribution (325) to the 
electron density was removed from the observed data. The 
density, the F(000) value, the molecular weight and the formula are 
given without taking into account the results obtained with the 
SQUEEZE option PLATON (Spek, 2009). Similar treatments of disordered 
solvent molecules were carried out by Stähler et al. (2001), 
Cox et al. (2003), Mohamed et al. (2003) and Athimoolam et al. (2005). 
References: 
  
Spek, A. L. (2009). Acta Cryst. D65, 148--155.
  
Athimoolam, S., Kumar, J., Ramakrishnan, V. & Rajaram, R.K. (2005). 
Acta Cryst. E61, m2014-m2017. 
  
Cox, J.P., Kumarasammy, Y., Nahar, L., Sarkar D.S. & Shoeb, M. 
(2003). Acta Cryst. E59, o975-o977. 
  
Mohamed, A.A., Krause Bauer, A.J., Bruce, E.A. & Bruce M.R.M. 
(2003). Acta Cryst. C59, m84-m86. 
  
Stahler, R., Nather, C. & Bensch, W. (2001). Acta Cryst. 
C57, 26-27.
;
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 0.569250(15) 0.78392(5) 0.154694(11) 0.02021(14) Uani 1 1 d . . .
Cl1 Cl 0.51440(5) 0.94157(15) 0.19288(4) 0.0284(3) Uani 1 1 d . . .
S1 S 0.61911(5) 0.62618(15) 0.11790(4) 0.0276(3) Uani 1 1 d . . .
O1 O 0.70647(14) 1.1464(4) 0.09723(11) 0.0471(12) Uani 1 1 d . . .
O2 O 0.3724(5) 1.020(2) 0.1184(3) 0.032(4) Uiso 0.42(4) 1 d P A 1
N1 N 0.57404(17) 0.9932(5) 0.08781(11) 0.0255(11) Uani 1 1 d . A .
N2 N 0.49546(16) 0.9344(5) 0.10217(11) 0.0251(11) Uani 1 1 d . . .
N3 N 0.53368(14) 0.4925(4) 0.18690(11) 0.0212(10) Uani 1 1 d . . .
N4 N 0.60863(15) 0.5520(4) 0.20959(11) 0.0229(11) Uani 1 1 d . . .
C1 C 0.6298(2) 0.8729(6) 0.16811(14) 0.0252(13) Uani 1 1 d . . .
H1A H 0.6605 0.8303 0.1583 0.030 Uiso 1 1 calc R . .
C2 C 0.6396(2) 1.0019(6) 0.19203(15) 0.0341(15) Uani 1 1 d . . .
H2A H 0.6773 1.0220 0.1932 0.051 Uiso 1 1 calc R . .
H2B H 0.6265 0.9769 0.2152 0.051 Uiso 1 1 calc R . .
H2C H 0.6214 1.0916 0.1834 0.051 Uiso 1 1 calc R . .
C3 C 0.5460(2) 0.9207(6) 0.11260(14) 0.0242(13) Uani 1 1 d . A .
C4 C 0.5412(2) 1.0512(6) 0.06193(14) 0.0292(14) Uani 1 1 d . . .
C5 C 0.4924(2) 1.0130(6) 0.07090(14) 0.0278(14) Uani 1 1 d . A .
C6 C 0.5608(2) 1.1410(7) 0.03219(15) 0.0454(17) Uani 1 1 d . A .
H6A H 0.5312 1.1704 0.0175 0.068 Uiso 1 1 calc R . .
H6B H 0.5855 1.0804 0.0187 0.068 Uiso 1 1 calc R . .
H6C H 0.5785 1.2315 0.0408 0.068 Uiso 1 1 calc R . .
C7 C 0.4412(2) 1.0450(7) 0.05306(16) 0.0443(17) Uani 1 1 d . . .
H7A H 0.4479 1.1012 0.0317 0.066 Uiso 1 1 calc R A .
H7B H 0.4188 1.1048 0.0684 0.066 Uiso 1 1 calc R . .
H7C H 0.4237 0.9498 0.0475 0.066 Uiso 1 1 calc R . .
C8 C 0.63094(19) 1.0035(6) 0.08669(15) 0.0293(14) Uani 1 1 d . . .
H8A H 0.6430 0.9838 0.0627 0.035 Uiso 1 1 calc R A .
H8B H 0.6460 0.9245 0.1018 0.035 Uiso 1 1 calc R . .
C9 C 0.6512(2) 1.1554(6) 0.09819(15) 0.0331(14) Uani 1 1 d . A .
H9A H 0.6386 1.2355 0.0824 0.040 Uiso 1 1 calc R . .
H9B H 0.6390 1.1784 0.1219 0.040 Uiso 1 1 calc R . .
O2A O 0.3651(4) 0.970(2) 0.1224(3) 0.052(4) Uiso 0.58(4) 1 d P A 2
C10 C 0.7312(2) 1.2851(7) 0.10381(18) 0.0535(19) Uani 1 1 d . . .
H10A H 0.7693 1.2719 0.1028 0.080 Uiso 1 1 calc R . .
H10B H 0.7212 1.3211 0.1269 0.080 Uiso 1 1 calc R . .
H10C H 0.7203 1.3588 0.0863 0.080 Uiso 1 1 calc R . .
C11 C 0.4533(8) 0.860(2) 0.1161(6) 0.016(6) Uiso 0.42(4) 1 d P A 1
H11A H 0.4665 0.7739 0.1299 0.020 Uiso 0.42(4) 1 calc PR A 1
H11B H 0.4318 0.8191 0.0970 0.020 Uiso 0.42(4) 1 calc PR A 1
C11A C 0.4486(6) 0.8660(19) 0.1224(5) 0.026(6) Uiso 0.58(4) 1 d P A 2
H11C H 0.4279 0.8014 0.1066 0.031 Uiso 0.58(4) 1 calc PR A 2
H11D H 0.4622 0.8018 0.1413 0.031 Uiso 0.58(4) 1 calc PR A 2
C12 C 0.4134(10) 0.969(3) 0.1424(7) 0.027(8) Uiso 0.42(4) 1 d P A 1
H12A H 0.3985 0.9088 0.1616 0.032 Uiso 0.42(4) 1 calc PR A 1
H12B H 0.4329 1.0557 0.1522 0.032 Uiso 0.42(4) 1 calc PR A 1
C12A C 0.4161(8) 0.977(3) 0.1363(5) 0.037(7) Uiso 0.58(4) 1 d P A 2
H12C H 0.4314 1.0769 0.1315 0.044 Uiso 0.58(4) 1 calc PR A 2
H12D H 0.4143 0.9635 0.1617 0.044 Uiso 0.58(4) 1 calc PR A 2
C13 C 0.3377(8) 1.111(2) 0.1411(5) 0.036(6) Uiso 0.42(4) 1 d P A 1
H13A H 0.3092 1.1542 0.1273 0.054 Uiso 0.42(4) 1 calc PR A 1
H13B H 0.3581 1.1928 0.1517 0.054 Uiso 0.42(4) 1 calc PR A 1
H13C H 0.3230 1.0470 0.1593 0.054 Uiso 0.42(4) 1 calc PR A 1
C13A C 0.3298(8) 1.071(3) 0.1357(5) 0.074(7) Uiso 0.58(4) 1 d P A 2
H13D H 0.2957 1.0572 0.1245 0.112 Uiso 0.58(4) 1 calc PR A 2
H13E H 0.3423 1.1742 0.1314 0.112 Uiso 0.58(4) 1 calc PR A 2
H13F H 0.3263 1.0552 0.1606 0.112 Uiso 0.58(4) 1 calc PR A 2
C14 C 0.57066(19) 0.6012(5) 0.18799(13) 0.0201(12) Uani 1 1 d . . .
C15 C 0.5442(2) 0.3641(6) 0.21033(17) 0.0408(17) Uani 1 1 d . . .
H15A H 0.5444 0.2674 0.1976 0.049 Uiso 1 1 calc R . .
H15B H 0.5180 0.3589 0.2292 0.049 Uiso 1 1 calc R . .
C16 C 0.5981(2) 0.4020(6) 0.22415(15) 0.0300(14) Uani 1 1 d . . .
H16A H 0.5982 0.4048 0.2498 0.036 Uiso 1 1 calc R . .
H16B H 0.6245 0.3278 0.2162 0.036 Uiso 1 1 calc R . .
C17 C 0.48558(18) 0.4998(5) 0.16787(14) 0.0228(13) Uani 1 1 d . . .
C18 C 0.4815(2) 0.4245(6) 0.13610(15) 0.0311(14) Uani 1 1 d . . .
C19 C 0.4341(2) 0.4329(7) 0.11819(16) 0.0424(16) Uani 1 1 d . . .
H19A H 0.4313 0.3859 0.0962 0.051 Uiso 1 1 calc R . .
C20 C 0.3912(2) 0.5078(7) 0.13160(19) 0.0439(18) Uani 1 1 d . . .
C21 C 0.3953(2) 0.5705(6) 0.16384(17) 0.0369(16) Uani 1 1 d . . .
H21A H 0.3654 0.6179 0.1737 0.044 Uiso 1 1 calc R . .
C22 C 0.44130(18) 0.5672(6) 0.18251(14) 0.0242(13) Uani 1 1 d . . .
C23 C 0.5263(2) 0.3298(6) 0.12229(17) 0.0470(18) Uani 1 1 d . . .
H23A H 0.5563 0.3371 0.1380 0.071 Uiso 1 1 calc R . .
H23B H 0.5365 0.3666 0.0993 0.071 Uiso 1 1 calc R . .
H23C H 0.5151 0.2245 0.1206 0.071 Uiso 1 1 calc R . .
C24 C 0.3403(3) 0.5190(9) 0.1103(2) 0.083(3) Uani 1 1 d . . .
H24A H 0.3140 0.5753 0.1235 0.124 Uiso 1 1 calc R . .
H24B H 0.3271 0.4175 0.1054 0.124 Uiso 1 1 calc R . .
H24C H 0.3474 0.5712 0.0885 0.124 Uiso 1 1 calc R . .
C25 C 0.4426(2) 0.6310(6) 0.21874(15) 0.0385(16) Uani 1 1 d . . .
H25A H 0.4082 0.6730 0.2245 0.058 Uiso 1 1 calc R . .
H25B H 0.4691 0.7105 0.2201 0.058 Uiso 1 1 calc R . .
H25C H 0.4513 0.5507 0.2352 0.058 Uiso 1 1 calc R . .
C26 C 0.64958(18) 0.6378(5) 0.22570(13) 0.0202(12) Uani 1 1 d . . .
C27 C 0.70083(19) 0.6236(6) 0.21404(13) 0.0220(13) Uani 1 1 d . . .
C28 C 0.74071(19) 0.6950(6) 0.23291(14) 0.0256(13) Uani 1 1 d . . .
H28A H 0.7759 0.6876 0.2250 0.031 Uiso 1 1 calc R . .
C29 C 0.7300(2) 0.7764(6) 0.26290(14) 0.0275(13) Uani 1 1 d . . .
C30 C 0.67856(19) 0.7883(6) 0.27353(14) 0.0262(13) Uani 1 1 d . . .
H30A H 0.6708 0.8453 0.2937 0.031 Uiso 1 1 calc R . .
C31 C 0.63771(18) 0.7200(6) 0.25578(13) 0.0221(12) Uani 1 1 d . . .
C32 C 0.7146(2) 0.5312(6) 0.18234(14) 0.0328(14) Uani 1 1 d . . .
H32A H 0.6825 0.4895 0.1722 0.049 Uiso 1 1 calc R . .
H32B H 0.7381 0.4487 0.1890 0.049 Uiso 1 1 calc R . .
H32C H 0.7322 0.5955 0.1653 0.049 Uiso 1 1 calc R . .
C33 C 0.7744(2) 0.8466(7) 0.28351(16) 0.0391(15) Uani 1 1 d . . .
H33A H 0.7600 0.8990 0.3037 0.059 Uiso 1 1 calc R . .
H33B H 0.7933 0.9186 0.2689 0.059 Uiso 1 1 calc R . .
H33C H 0.7985 0.7675 0.2912 0.059 Uiso 1 1 calc R . .
C34 C 0.58191(18) 0.7297(7) 0.26833(15) 0.0353(15) Uani 1 1 d . . .
H34A H 0.5805 0.7908 0.2894 0.053 Uiso 1 1 calc R . .
H34B H 0.5688 0.6282 0.2733 0.053 Uiso 1 1 calc R . .
H34C H 0.5601 0.7763 0.2504 0.053 Uiso 1 1 calc R . .
C35 C 0.5984(2) 0.6292(6) 0.07445(15) 0.0342(15) Uani 1 1 d . . .
C36 C 0.5458(3) 0.6319(6) 0.06448(17) 0.0436(17) Uani 1 1 d . . .
H36A H 0.5193 0.6372 0.0818 0.052 Uiso 1 1 calc R . .
C37 C 0.5313(4) 0.6271(7) 0.0298(2) 0.066(2) Uani 1 1 d . . .
H37A H 0.4952 0.6313 0.0237 0.079 Uiso 1 1 calc R . .
C38 C 0.5685(5) 0.6163(9) 0.0041(2) 0.085(3) Uani 1 1 d . . .
H38A H 0.5584 0.6112 -0.0195 0.102 Uiso 1 1 calc R . .
C39 C 0.6211(4) 0.6131(10) 0.0134(2) 0.086(3) Uani 1 1 d . . .
H39A H 0.6470 0.6063 -0.0042 0.104 Uiso 1 1 calc R . .
C40 C 0.6370(3) 0.6197(8) 0.04833(18) 0.062(2) Uani 1 1 d . . .
H40A H 0.6731 0.6178 0.0542 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C1 1.811(5) . ?
Ru1 C14 2.070(5) . ?
Ru1 C3 2.114(5) . ?
Ru1 S1 2.3663(14) . ?
Ru1 Cl1 2.4685(14) . ?
S1 C35 1.760(6) . ?
O1 C10 1.406(7) . ?
O1 C9 1.413(6) . ?
O2 C12 1.47(3) . ?
O2 C13 1.49(2) . ?
N1 C3 1.358(6) . ?
N1 C4 1.403(7) . ?
N1 C8 1.455(6) . ?
N2 C3 1.357(6) . ?
N2 C11 1.37(2) . ?
N2 C5 1.397(6) . ?
N2 C11A 1.551(18) . ?
N3 C14 1.350(6) . ?
N3 C17 1.432(6) . ?
N3 C15 1.480(7) . ?
N4 C14 1.351(6) . ?
N4 C26 1.435(6) . ?
N4 C16 1.470(6) . ?
C1 C2 1.493(7) . ?
C1 H1A 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C4 C5 1.335(7) . ?
C4 C6 1.485(8) . ?
C5 C7 1.503(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.511(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O2A C13A 1.37(2) . ?
O2A C12A 1.41(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.73(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11A C12A 1.39(3) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C15 C16 1.513(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.398(7) . ?
C17 C18 1.401(7) . ?
C18 C19 1.396(8) . ?
C18 C23 1.515(8) . ?
C19 C20 1.382(9) . ?
C19 H19A 0.9500 . ?
C20 C21 1.368(8) . ?
C20 C24 1.540(8) . ?
C21 C22 1.379(7) . ?
C21 H21A 0.9500 . ?
C22 C25 1.510(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.389(7) . ?
C26 C31 1.405(7) . ?
C27 C28 1.403(7) . ?
C27 C32 1.515(7) . ?
C28 C29 1.392(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.379(7) . ?
C29 C33 1.519(7) . ?
C30 C31 1.387(7) . ?
C30 H30A 0.9500 . ?
C31 C34 1.507(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.397(8) . ?
C35 C40 1.413(8) . ?
C36 C37 1.392(9) . ?
C36 H36A 0.9500 . ?
C37 C38 1.375(11) . ?
C37 H37A 0.9500 . ?
C38 C39 1.391(12) . ?
C38 H38A 0.9500 . ?
C39 C40 1.411(10) . ?
C39 H39A 0.9500 . ?
C40 H40A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Ru1 C14 98.6(2) . . ?
C1 Ru1 C3 102.0(2) . . ?
C14 Ru1 C3 158.8(2) . . ?
C1 Ru1 S1 88.38(17) . . ?
C14 Ru1 S1 84.27(14) . . ?
C3 Ru1 S1 91.65(14) . . ?
C1 Ru1 Cl1 93.73(17) . . ?
C14 Ru1 Cl1 94.75(13) . . ?
C3 Ru1 Cl1 88.56(14) . . ?
S1 Ru1 Cl1 177.79(5) . . ?
C35 S1 Ru1 113.7(2) . . ?
C10 O1 C9 113.2(4) . . ?
C12 O2 C13 102.7(15) . . ?
C3 N1 C4 111.2(4) . . ?
C3 N1 C8 125.2(4) . . ?
C4 N1 C8 123.5(4) . . ?
C3 N2 C11 125.8(10) . . ?
C3 N2 C5 110.8(4) . . ?
C11 N2 C5 122.5(10) . . ?
C3 N2 C11A 123.2(8) . . ?
C11 N2 C11A 8.1(13) . . ?
C5 N2 C11A 126.0(8) . . ?
C14 N3 C17 125.6(4) . . ?
C14 N3 C15 113.9(4) . . ?
C17 N3 C15 120.3(4) . . ?
C14 N4 C26 128.2(4) . . ?
C14 N4 C16 113.5(4) . . ?
C26 N4 C16 116.6(4) . . ?
C2 C1 Ru1 131.0(4) . . ?
C2 C1 H1A 114.5 . . ?
Ru1 C1 H1A 114.5 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 N1 104.4(4) . . ?
N2 C3 Ru1 123.2(4) . . ?
N1 C3 Ru1 131.8(4) . . ?
C5 C4 N1 106.2(5) . . ?
C5 C4 C6 130.6(5) . . ?
N1 C4 C6 123.1(5) . . ?
C4 C5 N2 107.4(5) . . ?
C4 C5 C7 130.0(5) . . ?
N2 C5 C7 122.6(5) . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C9 112.8(4) . . ?
N1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
N1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O1 C9 C8 106.4(4) . . ?
O1 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
O1 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
C13A O2A C12A 116.1(14) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 115.0(16) . . ?
N2 C11 H11A 108.5 . . ?
C12 C11 H11A 108.5 . . ?
N2 C11 H11B 108.5 . . ?
C12 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
C12A C11A N2 112.2(15) . . ?
C12A C11A H11C 109.2 . . ?
N2 C11A H11C 109.2 . . ?
C12A C11A H11D 109.2 . . ?
N2 C11A H11D 109.2 . . ?
H11C C11A H11D 107.9 . . ?
O2 C12 C11 102.7(16) . . ?
O2 C12 H12A 111.2 . . ?
C11 C12 H12A 111.2 . . ?
O2 C12 H12B 111.2 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C11A C12A O2A 112.1(16) . . ?
C11A C12A H12C 109.2 . . ?
O2A C12A H12C 109.2 . . ?
C11A C12A H12D 109.2 . . ?
O2A C12A H12D 109.2 . . ?
H12C C12A H12D 107.9 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2A C13A H13D 109.5 . . ?
O2A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
O2A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N3 C14 N4 106.8(4) . . ?
N3 C14 Ru1 121.9(4) . . ?
N4 C14 Ru1 130.5(4) . . ?
N3 C15 C16 102.1(4) . . ?
N3 C15 H15A 111.4 . . ?
C16 C15 H15A 111.4 . . ?
N3 C15 H15B 111.4 . . ?
C16 C15 H15B 111.4 . . ?
H15A C15 H15B 109.2 . . ?
N4 C16 C15 103.4(4) . . ?
N4 C16 H16A 111.1 . . ?
C15 C16 H16A 111.1 . . ?
N4 C16 H16B 111.1 . . ?
C15 C16 H16B 111.1 . . ?
H16A C16 H16B 109.0 . . ?
C22 C17 C18 119.9(5) . . ?
C22 C17 N3 120.3(5) . . ?
C18 C17 N3 119.4(5) . . ?
C19 C18 C17 118.2(5) . . ?
C19 C18 C23 120.6(5) . . ?
C17 C18 C23 121.2(5) . . ?
C20 C19 C18 121.8(6) . . ?
C20 C19 H19A 119.1 . . ?
C18 C19 H19A 119.1 . . ?
C21 C20 C19 118.5(5) . . ?
C21 C20 C24 121.6(7) . . ?
C19 C20 C24 119.9(7) . . ?
C20 C21 C22 122.1(6) . . ?
C20 C21 H21A 118.9 . . ?
C22 C21 H21A 118.9 . . ?
C21 C22 C17 119.1(5) . . ?
C21 C22 C25 119.7(5) . . ?
C17 C22 C25 121.2(5) . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 121.2(5) . . ?
C27 C26 N4 119.8(5) . . ?
C31 C26 N4 118.5(4) . . ?
C26 C27 C28 118.3(5) . . ?
C26 C27 C32 122.0(5) . . ?
C28 C27 C32 119.7(4) . . ?
C29 C28 C27 121.6(5) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C30 C29 C28 118.3(5) . . ?
C30 C29 C33 121.5(5) . . ?
C28 C29 C33 120.2(5) . . ?
C29 C30 C31 122.3(5) . . ?
C29 C30 H30A 118.8 . . ?
C31 C30 H30A 118.8 . . ?
C30 C31 C26 118.3(4) . . ?
C30 C31 C34 121.8(5) . . ?
C26 C31 C34 120.0(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.3(6) . . ?
C36 C35 S1 123.5(5) . . ?
C40 C35 S1 118.1(5) . . ?
C37 C36 C35 121.4(7) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C38 C37 C36 120.8(8) . . ?
C38 C37 H37A 119.6 . . ?
C36 C37 H37A 119.6 . . ?
C37 C38 C39 118.9(8) . . ?
C37 C38 H38A 120.5 . . ?
C39 C38 H38A 120.5 . . ?
C38 C39 C40 121.5(8) . . ?
C38 C39 H39A 119.3 . . ?
C40 C39 H39A 119.3 . . ?
C39 C40 C35 119.1(8) . . ?
C39 C40 H40A 120.5 . . ?
C35 C40 H40A 120.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Ru1 S1 C35 -125.7(3) . . . . ?
C14 Ru1 S1 C35 135.5(3) . . . . ?
C3 Ru1 S1 C35 -23.7(3) . . . . ?
Cl1 Ru1 S1 C35 71.9(13) . . . . ?
C14 Ru1 C1 C2 -98.9(5) . . . . ?
C3 Ru1 C1 C2 85.8(5) . . . . ?
S1 Ru1 C1 C2 177.1(5) . . . . ?
Cl1 Ru1 C1 C2 -3.5(5) . . . . ?
C11 N2 C3 N1 169.7(12) . . . . ?
C5 N2 C3 N1 0.9(6) . . . . ?
C11A N2 C3 N1 179.1(9) . . . . ?
C11 N2 C3 Ru1 -2.2(13) . . . . ?
C5 N2 C3 Ru1 -171.1(3) . . . . ?
C11A N2 C3 Ru1 7.1(10) . . . . ?
C4 N1 C3 N2 -0.4(5) . . . . ?
C8 N1 C3 N2 -177.1(4) . . . . ?
C4 N1 C3 Ru1 170.6(4) . . . . ?
C8 N1 C3 Ru1 -6.1(7) . . . . ?
C1 Ru1 C3 N2 -155.1(4) . . . . ?
C14 Ru1 C3 N2 37.9(8) . . . . ?
S1 Ru1 C3 N2 116.2(4) . . . . ?
Cl1 Ru1 C3 N2 -61.6(4) . . . . ?
C1 Ru1 C3 N1 35.4(5) . . . . ?
C14 Ru1 C3 N1 -131.6(5) . . . . ?
S1 Ru1 C3 N1 -53.3(5) . . . . ?
Cl1 Ru1 C3 N1 128.9(5) . . . . ?
C3 N1 C4 C5 -0.3(6) . . . . ?
C8 N1 C4 C5 176.5(5) . . . . ?
C3 N1 C4 C6 177.6(5) . . . . ?
C8 N1 C4 C6 -5.6(8) . . . . ?
N1 C4 C5 N2 0.8(6) . . . . ?
C6 C4 C5 N2 -176.9(6) . . . . ?
N1 C4 C5 C7 179.8(5) . . . . ?
C6 C4 C5 C7 2.1(10) . . . . ?
C3 N2 C5 C4 -1.0(6) . . . . ?
C11 N2 C5 C4 -170.4(12) . . . . ?
C11A N2 C5 C4 -179.2(9) . . . . ?
C3 N2 C5 C7 179.9(5) . . . . ?
C11 N2 C5 C7 10.5(13) . . . . ?
C11A N2 C5 C7 1.7(11) . . . . ?
C3 N1 C8 C9 -103.3(6) . . . . ?
C4 N1 C8 C9 80.4(6) . . . . ?
C10 O1 C9 C8 173.7(5) . . . . ?
N1 C8 C9 O1 177.5(4) . . . . ?
C3 N2 C11 C12 104.8(15) . . . . ?
C5 N2 C11 C12 -87.6(18) . . . . ?
C11A N2 C11 C12 31(10) . . . . ?
C3 N2 C11A C12A 113.5(14) . . . . ?
C11 N2 C11A C12A -135(11) . . . . ?
C5 N2 C11A C12A -68.6(18) . . . . ?
C13 O2 C12 C11 179.1(15) . . . . ?
N2 C11 C12 O2 95(2) . . . . ?
N2 C11A C12A O2A 117.3(18) . . . . ?
C13A O2A C12A C11A 177.4(15) . . . . ?
C17 N3 C14 N4 178.1(4) . . . . ?
C15 N3 C14 N4 3.6(6) . . . . ?
C17 N3 C14 Ru1 -11.2(7) . . . . ?
C15 N3 C14 Ru1 174.3(4) . . . . ?
C26 N4 C14 N3 -163.9(5) . . . . ?
C16 N4 C14 N3 0.4(6) . . . . ?
C26 N4 C14 Ru1 26.4(8) . . . . ?
C16 N4 C14 Ru1 -169.3(4) . . . . ?
C1 Ru1 C14 N3 -176.6(4) . . . . ?
C3 Ru1 C14 N3 -9.4(8) . . . . ?
S1 Ru1 C14 N3 -89.1(4) . . . . ?
Cl1 Ru1 C14 N3 88.9(4) . . . . ?
C1 Ru1 C14 N4 -8.2(5) . . . . ?
C3 Ru1 C14 N4 158.9(5) . . . . ?
S1 Ru1 C14 N4 79.2(4) . . . . ?
Cl1 Ru1 C14 N4 -102.7(4) . . . . ?
C14 N3 C15 C16 -5.8(6) . . . . ?
C17 N3 C15 C16 179.4(5) . . . . ?
C14 N4 C16 C15 -3.9(6) . . . . ?
C26 N4 C16 C15 162.4(5) . . . . ?
N3 C15 C16 N4 5.3(6) . . . . ?
C14 N3 C17 C22 -86.1(6) . . . . ?
C15 N3 C17 C22 88.0(6) . . . . ?
C14 N3 C17 C18 100.9(6) . . . . ?
C15 N3 C17 C18 -84.9(6) . . . . ?
C22 C17 C18 C19 6.7(8) . . . . ?
N3 C17 C18 C19 179.7(5) . . . . ?
C22 C17 C18 C23 -170.3(5) . . . . ?
N3 C17 C18 C23 2.7(7) . . . . ?
C17 C18 C19 C20 -2.6(9) . . . . ?
C23 C18 C19 C20 174.4(5) . . . . ?
C18 C19 C20 C21 -2.2(9) . . . . ?
C18 C19 C20 C24 177.8(6) . . . . ?
C19 C20 C21 C22 3.0(9) . . . . ?
C24 C20 C21 C22 -177.0(5) . . . . ?
C20 C21 C22 C17 1.1(8) . . . . ?
C20 C21 C22 C25 -176.7(5) . . . . ?
C18 C17 C22 C21 -6.0(8) . . . . ?
N3 C17 C22 C21 -179.0(4) . . . . ?
C18 C17 C22 C25 171.8(5) . . . . ?
N3 C17 C22 C25 -1.2(7) . . . . ?
C14 N4 C26 C27 -106.8(6) . . . . ?
C16 N4 C26 C27 89.4(6) . . . . ?
C14 N4 C26 C31 81.0(7) . . . . ?
C16 N4 C26 C31 -82.8(6) . . . . ?
C31 C26 C27 C28 -0.6(7) . . . . ?
N4 C26 C27 C28 -172.6(4) . . . . ?
C31 C26 C27 C32 178.0(5) . . . . ?
N4 C26 C27 C32 6.0(7) . . . . ?
C26 C27 C28 C29 1.0(7) . . . . ?
C32 C27 C28 C29 -177.6(5) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
C27 C28 C29 C33 177.4(5) . . . . ?
C28 C29 C30 C31 1.2(8) . . . . ?
C33 C29 C30 C31 -177.5(5) . . . . ?
C29 C30 C31 C26 -0.8(8) . . . . ?
C29 C30 C31 C34 177.9(5) . . . . ?
C27 C26 C31 C30 0.5(7) . . . . ?
N4 C26 C31 C30 172.6(4) . . . . ?
C27 C26 C31 C34 -178.3(5) . . . . ?
N4 C26 C31 C34 -6.2(7) . . . . ?
Ru1 S1 C35 C36 -40.1(5) . . . . ?
Ru1 S1 C35 C40 143.6(4) . . . . ?
C40 C35 C36 C37 -0.7(9) . . . . ?
S1 C35 C36 C37 -177.0(5) . . . . ?
C35 C36 C37 C38 1.3(10) . . . . ?
C36 C37 C38 C39 -1.2(12) . . . . ?
C37 C38 C39 C40 0.4(13) . . . . ?
C38 C39 C40 C35 0.2(12) . . . . ?
C36 C35 C40 C39 -0.1(10) . . . . ?
S1 C35 C40 C39 176.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.086

#===end
