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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_pv3
_audit_creation_date             2014-02-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C39 H32 Cl N3 O P2 Ru S, 0.5(C2 H8 O2)'
_chemical_formula_sum            'C40 H36 Cl N3 O2 P2 Ru S'
_chemical_formula_weight         821.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 O3 N2 C40 H40'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3822(5)
_cell_length_b                   16.6752(6)
_cell_length_c                   15.1543(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.312(3)
_cell_angle_gamma                90.00
_cell_volume                     3612.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7467
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.0120
_cell_measurement_theta_min      3.8050
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18987
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.4015
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Gemini A ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0222648000
_diffrn_orient_matrix_UB_12      -0.0241633000
_diffrn_orient_matrix_UB_13      0.0299627000
_diffrn_orient_matrix_UB_21      0.0338681000
_diffrn_orient_matrix_UB_22      -0.0304620000
_diffrn_orient_matrix_UB_23      -0.0032566000
_diffrn_orient_matrix_UB_31      0.0286100000
_diffrn_orient_matrix_UB_32      0.0172364000
_diffrn_orient_matrix_UB_33      0.0362028000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5292
_reflns_number_total             6367
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         6367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0323P)²+3.0193P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0859
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Cl2)=FVAR(1)
 Sof(O5)=Sof(C1A)=1-FVAR(2)
 Sof(O1)=Sof(C1B)=FVAR(2)
3.a Rotating group:
 N3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38)
3.c Idealised Me refined as rotating group:
 C1D(H1DA,H1DB,H1DC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ru1 Ru 0.722280(16) 0.935975(15) 0.196794(15) 0.02937(9) Uani 1 1 d . . .
Cl1 Cl 0.5980(3) 0.9730(4) 0.2865(3) 0.0433(19) Uani 0.51(3) 1 d A . .
S1 S 0.60703(6) 0.88221(6) 0.08746(6) 0.0475(2) Uani 1 1 d A . .
P1 P 0.82969(5) 0.97344(5) 0.31734(5) 0.02912(18) Uani 1 1 d A . .
P2 P 0.73301(5) 1.05065(5) 0.10295(5) 0.03165(18) Uani 1 1 d A . .
O5 O 0.5688(13) 0.9966(14) 0.2938(7) 0.063(3) Uani 0.49(3) 1 d A 1 .
N1 N 0.69897(17) 0.82453(16) 0.25879(17) 0.0370(6) Uani 1 1 d A . .
N2 N 0.6490(2) 0.76508(17) 0.2104(2) 0.0490(7) Uani 1 1 d . . .
N3 N 0.5453(3) 0.7338(2) 0.0916(3) 0.0807(12) Uani 1 1 d . . .
H3A H 0.5229 0.7022 0.1294 0.097 Uiso 1 1 d A . GR
H3B H 0.4994 0.7588 0.0618 0.097 Uiso 1 1 d . . GR
C1 C 0.6031(2) 0.7894(2) 0.1364(2) 0.0492(9) Uani 1 1 d A . .
C1A C 0.6263(13) 0.9795(7) 0.2565(13) 0.044(3) Uani 0.49(3) 1 d A 1 .
C2 C 0.7233(2) 0.8019(2) 0.3399(2) 0.0431(8) Uani 1 1 d . . .
H2 H 0.7133 0.7478 0.3504 0.052 Uiso 1 1 calc A . R
C3 C 0.7635(2) 0.84643(19) 0.4172(2) 0.0378(7) Uani 1 1 d A . .
C4 C 0.8027(2) 0.92401(18) 0.41842(19) 0.0340(7) Uani 1 1 d . . .
C5 C 0.8273(2) 0.9602(2) 0.5002(2) 0.0469(9) Uani 1 1 d A . .
H5 H 0.8516 1.0120 0.5019 0.056 Uiso 1 1 calc . . R
C6 C 0.8168(3) 0.9215(2) 0.5794(2) 0.0544(10) Uani 1 1 d . . .
H6 H 0.8329 0.9475 0.6332 0.065 Uiso 1 1 calc A . R
C7 C 0.7825(3) 0.8449(3) 0.5782(2) 0.0591(10) Uani 1 1 d A . .
H7 H 0.7767 0.8180 0.6311 0.071 Uiso 1 1 calc . . R
C8 C 0.7568(3) 0.8078(2) 0.4981(2) 0.0513(9) Uani 1 1 d . . .
H8 H 0.7342 0.7555 0.4978 0.062 Uiso 1 1 calc A . R
C9 C 0.9516(2) 0.94225(18) 0.31183(19) 0.0313(7) Uani 1 1 d . . .
C10 C 0.9969(2) 0.9657(2) 0.2398(2) 0.0403(8) Uani 1 1 d A . .
H10 H 0.9661 0.9987 0.1965 0.048 Uiso 1 1 calc . . R
C11 C 1.0862(2) 0.9409(2) 0.2314(2) 0.0481(9) Uani 1 1 d . . .
H11 H 1.1152 0.9569 0.1824 0.058 Uiso 1 1 calc A . R
C12 C 1.1335(2) 0.8924(2) 0.2949(2) 0.0497(9) Uani 1 1 d A . .
H12 H 1.1941 0.8755 0.2889 0.060 Uiso 1 1 calc . . R
C13 C 1.0903(2) 0.8693(2) 0.3674(2) 0.0478(9) Uani 1 1 d . . .
H13 H 1.1219 0.8368 0.4106 0.057 Uiso 1 1 calc A . R
C14 C 0.9999(2) 0.89430(19) 0.3762(2) 0.0397(7) Uani 1 1 d A . .
H14 H 0.9714 0.8788 0.4257 0.048 Uiso 1 1 calc . . R
C15 C 0.8389(2) 1.07866(18) 0.35204(19) 0.0344(7) Uani 1 1 d . . .
C16 C 0.9242(2) 1.1157(2) 0.3774(2) 0.0423(8) Uani 1 1 d A . .
H16 H 0.9794 1.0864 0.3788 0.051 Uiso 1 1 calc . . R
C17 C 0.9274(3) 1.1958(2) 0.4006(2) 0.0584(10) Uani 1 1 d . . .
H17 H 0.9849 1.2200 0.4178 0.070 Uiso 1 1 calc A . R
C18 C 0.8471(3) 1.2402(2) 0.3984(3) 0.0650(11) Uani 1 1 d A . .
H18 H 0.8499 1.2945 0.4124 0.078 Uiso 1 1 calc . . R
C19 C 0.7618(3) 1.2035(2) 0.3754(3) 0.0637(11) Uani 1 1 d . . .
H19 H 0.7068 1.2329 0.3753 0.076 Uiso 1 1 calc A . R
C20 C 0.7577(3) 1.1235(2) 0.3525(2) 0.0471(8) Uani 1 1 d A . .
H20 H 0.6999 1.0993 0.3373 0.057 Uiso 1 1 calc . . R
C21 C 0.7004(2) 1.0302(2) -0.0163(2) 0.0396(8) Uani 1 1 d . . .
C22 C 0.7318(3) 0.9608(2) -0.0557(2) 0.0515(9) Uani 1 1 d A . .
H22 H 0.7658 0.9227 -0.0208 0.062 Uiso 1 1 calc . . R
C23 C 0.7125(3) 0.9484(3) -0.1463(2) 0.0596(11) Uani 1 1 d . . .
H23 H 0.7343 0.9025 -0.1720 0.071 Uiso 1 1 calc A . R
C24 C 0.6615(3) 1.0035(3) -0.1982(2) 0.0654(12) Uani 1 1 d A . .
H24 H 0.6489 0.9951 -0.2590 0.079 Uiso 1 1 calc . . R
C25 C 0.6294(3) 1.0704(3) -0.1604(3) 0.0690(12) Uani 1 1 d . . .
H25 H 0.5938 1.1074 -0.1955 0.083 Uiso 1 1 calc A . R
C26 C 0.6492(3) 1.0842(2) -0.0699(2) 0.0542(10) Uani 1 1 d A . .
H26 H 0.6275 1.1308 -0.0453 0.065 Uiso 1 1 calc . . R
C27 C 0.8489(2) 1.09619(19) 0.09955(19) 0.0337(7) Uani 1 1 d . . .
C28 C 0.9044(2) 1.0749(2) 0.0340(2) 0.0432(8) Uani 1 1 d A . .
H28 H 0.8817 1.0390 -0.0102 0.052 Uiso 1 1 calc . . R
C29 C 0.9931(3) 1.1065(2) 0.0338(3) 0.0555(10) Uani 1 1 d . . .
H29 H 1.0292 1.0922 -0.0111 0.067 Uiso 1 1 calc A . R
C30 C 1.0286(3) 1.1584(2) 0.0984(3) 0.0603(11) Uani 1 1 d A . .
H30 H 1.0886 1.1790 0.0976 0.072 Uiso 1 1 calc . . R
C31 C 0.9758(2) 1.1801(2) 0.1647(3) 0.0516(9) Uani 1 1 d . . .
H31 H 1.0000 1.2150 0.2093 0.062 Uiso 1 1 calc A . R
C32 C 0.8861(2) 1.14965(19) 0.1648(2) 0.0388(7) Uani 1 1 d A . .
H32 H 0.8501 1.1652 0.2093 0.047 Uiso 1 1 calc . . R
C33 C 0.6569(2) 1.13609(19) 0.12082(19) 0.0362(7) Uani 1 1 d . . .
C34 C 0.6834(2) 1.2149(2) 0.1115(3) 0.0537(9) Uani 1 1 d A . .
H34 H 0.7427 1.2264 0.0960 0.064 Uiso 1 1 calc . . R
C35 C 0.6226(3) 1.2772(2) 0.1249(3) 0.0665(12) Uani 1 1 d . . .
H35 H 0.6412 1.3302 0.1190 0.080 Uiso 1 1 calc A . R
C36 C 0.5348(3) 1.2600(3) 0.1470(3) 0.0649(12) Uani 1 1 d A . .
H36 H 0.4944 1.3015 0.1580 0.078 Uiso 1 1 calc . . R
C37 C 0.5067(3) 1.1830(3) 0.1527(3) 0.0656(11) Uani 1 1 d . . .
H37 H 0.4464 1.1720 0.1660 0.079 Uiso 1 1 calc A . R
C38 C 0.5666(2) 1.1205(2) 0.1392(2) 0.0508(9) Uani 1 1 d A . .
H38 H 0.5461 1.0678 0.1424 0.061 Uiso 1 1 calc . . R
Cl2 Cl 0.8398(3) 0.8663(2) 0.1264(2) 0.043(3) Uani 0.49(3) 1 d A 2 .
O1 O 0.8707(12) 0.8446(9) 0.1142(9) 0.049(3) Uani 0.51(3) 1 d . . .
C1B C 0.8135(12) 0.8866(10) 0.1439(13) 0.035(3) Uani 0.51(3) 1 d A . .
O1C O 0.4336(7) 1.0011(11) 0.4774(6) 0.324(7) Uani 1 1 d . . .
H1C H 0.496(2) 1.0382(15) 0.5003(17) 0.433(6) Uiso 1 1 d . . .
C1D C 0.4896(15) 1.0640(8) 0.4224(11) 0.420(16) Uani 1 1 d . . .
H1DA H 0.4994 1.0411 0.3660 0.631 Uiso 1 1 calc . . GR
H1DB H 0.5490 1.0758 0.4552 0.631 Uiso 1 1 calc . . GR
H1DC H 0.4539 1.1124 0.4132 0.631 Uiso 1 1 calc . . GR


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.441(4) . ?
Ru1 S1 2.3859(8) . ?
Ru1 P1 2.3437(8) . ?
Ru1 P2 2.3982(8) . ?
Ru1 N1 2.125(3) . ?
Ru1 C1A 1.88(2) . ?
Ru1 Cl2 2.397(5) . ?
Ru1 C1B 1.809(18) . ?
Cl1 O5 0.60(2) . ?
Cl1 C1A 0.65(2) . ?
S1 C1 1.720(4) . ?
P1 C4 1.819(3) . ?
P1 C9 1.840(3) . ?
P1 C15 1.832(3) . ?
P2 C21 1.848(3) . ?
P2 C27 1.837(3) . ?
P2 C33 1.835(3) . ?
O5 C1A 1.09(4) . ?
N1 N2 1.385(4) . ?
N1 C2 1.296(4) . ?
N2 C1 1.302(5) . ?
N3 H3A 0.8674 . ?
N3 H3B 0.8653 . ?
N3 C1 1.373(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.453(4) . ?
C3 C4 1.410(4) . ?
C3 C8 1.397(4) . ?
C4 C5 1.389(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.386(5) . ?
C6 H6 0.9300 . ?
C6 C7 1.369(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 C14 1.387(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.369(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.386(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(4) . ?
C15 C20 1.387(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.369(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.400(5) . ?
C21 C26 1.371(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.387(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.359(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.389(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(4) . ?
C27 C32 1.394(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.381(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.363(6) . ?
C30 H30 0.9300 . ?
C30 C31 1.373(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(4) . ?
C32 H32 0.9300 . ?
C33 C34 1.380(5) . ?
C33 C38 1.383(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.372(6) . ?
C36 H36 0.9300 . ?
C36 C37 1.351(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.382(5) . ?
C38 H38 0.9300 . ?
Cl2 O1 0.616(17) . ?
Cl2 C1B 0.59(2) . ?
O1 C1B 1.20(4) . ?
O1C H1C 1.11(2) . ?
O1C C1D 1.609(18) . ?
C1D H1C 1.25(3) . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 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
S1 Ru1 Cl1 89.22(8) . . ?
S1 Ru1 P2 88.45(3) . . ?
S1 Ru1 Cl2 88.77(9) . . ?
P1 Ru1 Cl1 87.63(8) . . ?
P1 Ru1 S1 171.67(3) . . ?
P1 Ru1 P2 99.78(3) . . ?
P1 Ru1 Cl2 92.28(9) . . ?
P2 Ru1 Cl1 103.15(14) . . ?
N1 Ru1 Cl1 79.29(16) . . ?
N1 Ru1 S1 81.21(7) . . ?
N1 Ru1 P1 90.63(7) . . ?
N1 Ru1 P2 169.37(7) . . ?
N1 Ru1 Cl2 85.76(11) . . ?
C1A Ru1 Cl1 8.8(5) . . ?
C1A Ru1 S1 89.4(3) . . ?
C1A Ru1 P1 88.7(4) . . ?
C1A Ru1 P2 94.4(5) . . ?
C1A Ru1 N1 88.0(5) . . ?
C1A Ru1 Cl2 173.7(5) . . ?
Cl2 Ru1 Cl1 165.04(18) . . ?
Cl2 Ru1 P2 91.61(9) . . ?
C1B Ru1 Cl1 166.6(6) . . ?
C1B Ru1 S1 90.2(6) . . ?
C1B Ru1 P1 91.1(6) . . ?
C1B Ru1 P2 90.2(6) . . ?
C1B Ru1 N1 87.4(6) . . ?
C1B Ru1 C1A 175.4(7) . . ?
C1B Ru1 Cl2 2.0(6) . . ?
O5 Cl1 Ru1 147.7(15) . . ?
O5 Cl1 C1A 122(2) . . ?
C1 S1 Ru1 95.26(12) . . ?
C4 P1 Ru1 110.62(10) . . ?
C4 P1 C9 101.72(14) . . ?
C4 P1 C15 101.98(14) . . ?
C9 P1 Ru1 116.05(10) . . ?
C15 P1 Ru1 119.96(10) . . ?
C15 P1 C9 104.17(14) . . ?
C21 P2 Ru1 114.02(11) . . ?
C27 P2 Ru1 117.64(9) . . ?
C27 P2 C21 100.50(14) . . ?
C33 P2 Ru1 116.96(10) . . ?
C33 P2 C21 101.30(15) . . ?
C33 P2 C27 103.93(14) . . ?
N2 N1 Ru1 119.3(2) . . ?
C2 N1 Ru1 129.4(2) . . ?
C2 N1 N2 111.3(3) . . ?
C1 N2 N1 114.6(3) . . ?
H3A N3 H3B 108.7 . . ?
C1 N3 H3A 109.4 . . ?
C1 N3 H3B 108.6 . . ?
N2 C1 S1 127.9(3) . . ?
N2 C1 N3 116.0(4) . . ?
N3 C1 S1 116.1(3) . . ?
Cl1 C1A Ru1 145.0(16) . . ?
O5 C1A Ru1 172.4(11) . . ?
N1 C2 H2 114.4 . . ?
N1 C2 C3 131.2(3) . . ?
C3 C2 H2 114.4 . . ?
C4 C3 C2 127.0(3) . . ?
C8 C3 C2 114.3(3) . . ?
C8 C3 C4 118.6(3) . . ?
C3 C4 P1 121.8(2) . . ?
C5 C4 P1 119.8(2) . . ?
C5 C4 C3 118.2(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(3) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.9(3) . . ?
C7 C8 H8 119.1 . . ?
C10 C9 P1 119.2(2) . . ?
C14 C9 P1 122.5(2) . . ?
C14 C9 C10 118.3(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.5(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.3(3) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P1 122.6(3) . . ?
C20 C15 P1 118.9(2) . . ?
C20 C15 C16 118.5(3) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.3(3) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(4) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(4) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 H20 119.7 . . ?
C19 C20 C15 120.7(3) . . ?
C19 C20 H20 119.7 . . ?
C22 C21 P2 120.6(3) . . ?
C26 C21 P2 121.4(3) . . ?
C26 C21 C22 117.9(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.2 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(4) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 P2 120.7(3) . . ?
C28 C27 C32 117.7(3) . . ?
C32 C27 P2 121.5(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.5 . . ?
C30 C29 C28 120.9(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P2 123.3(3) . . ?
C34 C33 C38 118.4(3) . . ?
C38 C33 P2 118.2(3) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(4) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(4) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 H38 119.9 . . ?
C37 C38 C33 120.1(4) . . ?
C37 C38 H38 119.9 . . ?
O1 Cl2 Ru1 169.8(12) . . ?
C1B Cl2 O1 170.7(18) . . ?
Cl2 C1B Ru1 172(2) . . ?
O1 C1B Ru1 171.3(19) . . ?
C1D O1C H1C 50.8(16) . . ?
O1C C1D H1DA 109.5 . . ?
O1C C1D H1DB 109.5 . . ?
O1C C1D H1DC 109.5 . . ?
H1C C1D H1DA 134.6 . . ?
H1C C1D H1DB 67.5 . . ?
H1C C1D H1DC 114.0 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C20 H20 Cl1 0.93 2.63 3.474(5) 150.9 .
C38 H38 Cl1 0.93 2.73 3.319(7) 121.9 .

_database_code_depnum_ccdc_archive 'CCDC 969003'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_indl2

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 Cl N3 O P2 Ru S'
_chemical_formula_sum            'C40 H34 Cl N3 O P2 Ru S'
_chemical_formula_weight         803.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   14.3388(8)
_cell_length_b                   16.6137(6)
_cell_length_c                   15.0818(8)
_cell_angle_alpha                90
_cell_angle_beta                 96.268(4)
_cell_angle_gamma                90
_cell_volume                     3571.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6289
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      25.24

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.699
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40742
_diffrn_reflns_av_unetI/netI     0.0872
_diffrn_reflns_av_R_equivalents  0.1379
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.830
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             6289
_reflns_number_gt                4426
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6289
_refine_ls_number_parameters     382
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1116
_refine_ls_wR_factor_gt          0.1014
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.993
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7996(3) 0.5755(3) 0.4196(3) 0.0211(11) Uani 1 1 d . . . . .
C2 C 0.8258(4) 0.5397(3) 0.5023(3) 0.0305(13) Uani 1 1 d . . . . .
H2 H 0.8503 0.4878 0.5042 0.037 Uiso 1 1 calc R U . . .
C3 C 0.8164(4) 0.5791(4) 0.5814(4) 0.0359(14) Uani 1 1 d . . . . .
H3 H 0.8334 0.5536 0.6356 0.043 Uiso 1 1 calc R U . . .
C4 C 0.7812(4) 0.6573(4) 0.5796(4) 0.0373(15) Uani 1 1 d . . . . .
H4 H 0.7760 0.6851 0.6323 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7543(4) 0.6927(3) 0.4978(4) 0.0329(13) Uani 1 1 d . . . . .
H5 H 0.7309 0.7450 0.4966 0.039 Uiso 1 1 calc R U . . .
C6 C 0.7607(4) 0.6535(3) 0.4172(3) 0.0240(11) Uani 1 1 d . . . . .
C7 C 0.7184(4) 0.6970(3) 0.3392(4) 0.0262(12) Uani 1 1 d . . . . .
H7 H 0.7075 0.7513 0.3493 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5969(4) 0.7070(4) 0.1333(4) 0.0305(13) Uani 1 1 d . . . . .
C9 C 0.5214(7) 0.8411(5) 0.1170(5) 0.086(3) Uani 1 1 d . . . . .
H9A H 0.4907 0.8393 0.1704 0.129 Uiso 1 1 calc R U . . .
H9B H 0.4825 0.8692 0.0713 0.129 Uiso 1 1 calc R U . . .
H9C H 0.5804 0.8686 0.1288 0.129 Uiso 1 1 calc R U . . .
C10 C 0.9507(3) 0.5579(3) 0.3131(3) 0.0208(10) Uani 1 1 d . . . . .
C11 C 0.9989(4) 0.6061(3) 0.3781(4) 0.0256(12) Uani 1 1 d . . . . .
H11 H 0.9700 0.6213 0.4278 0.031 Uiso 1 1 calc R U . . .
C12 C 1.0897(4) 0.6317(3) 0.3699(4) 0.0288(13) Uani 1 1 d . . . . .
H12 H 1.1209 0.6643 0.4136 0.035 Uiso 1 1 calc R U . . .
C13 C 1.1340(4) 0.6089(3) 0.2968(4) 0.0301(13) Uani 1 1 d . . . . .
H13 H 1.1946 0.6264 0.2910 0.036 Uiso 1 1 calc R U . . .
C14 C 1.0871(4) 0.5598(4) 0.2323(4) 0.0311(12) Uani 1 1 d . . . . .
H14 H 1.1171 0.5434 0.1837 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9965(4) 0.5350(3) 0.2394(3) 0.0246(12) Uani 1 1 d . . . . .
H15 H 0.9655 0.5029 0.1950 0.030 Uiso 1 1 calc R U . . .
C16 C 0.8395(4) 0.4205(3) 0.3522(3) 0.0238(12) Uani 1 1 d . . . . .
C17 C 0.9256(4) 0.3839(3) 0.3779(3) 0.0287(12) Uani 1 1 d . . . . .
H17 H 0.9802 0.4145 0.3804 0.034 Uiso 1 1 calc R U . . .
C18 C 0.9317(5) 0.3024(4) 0.4001(4) 0.0365(15) Uani 1 1 d . . . . .
H18 H 0.9898 0.2787 0.4164 0.044 Uiso 1 1 calc R U . . .
C19 C 0.8503(5) 0.2570(4) 0.3977(4) 0.0397(16) Uani 1 1 d . . . . .
H19 H 0.8537 0.2026 0.4119 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7644(5) 0.2925(4) 0.3742(4) 0.0409(15) Uani 1 1 d . . . . .
H20 H 0.7099 0.2621 0.3736 0.049 Uiso 1 1 calc R U . . .
C21 C 0.7586(4) 0.3737(3) 0.3514(4) 0.0317(13) Uani 1 1 d . . . . .
H21 H 0.7002 0.3970 0.3356 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8515(3) 0.4020(3) 0.0995(3) 0.0218(11) Uani 1 1 d . . . . .
C24 C 0.8884(4) 0.3484(3) 0.1661(3) 0.0247(12) Uani 1 1 d . . . . .
H24 H 0.8518 0.3329 0.2104 0.030 Uiso 1 1 calc R U . . .
C25 C 0.9795(4) 0.3180(3) 0.1666(4) 0.0321(13) Uani 1 1 d . . . . .
H25 H 1.0033 0.2828 0.2115 0.039 Uiso 1 1 calc R U . . .
C26 C 1.0336(4) 0.3399(4) 0.1013(4) 0.0385(15) Uani 1 1 d . . . . .
H26 H 1.0942 0.3199 0.1019 0.046 Uiso 1 1 calc R U . . .
C27 C 0.9978(4) 0.3925(4) 0.0337(4) 0.0360(14) Uani 1 1 d . . . . .
H27 H 1.0339 0.4067 -0.0115 0.043 Uiso 1 1 calc R U . . .
C28 C 0.9086(4) 0.4232(3) 0.0345(4) 0.0265(12) Uani 1 1 d . . . . .
H28 H 0.8858 0.4591 -0.0099 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6582(3) 0.3615(3) 0.1177(3) 0.0214(11) Uani 1 1 d . . . . .
C30 C 0.5651(4) 0.3782(4) 0.1305(4) 0.0312(13) Uani 1 1 d . . . . .
H30 H 0.5445 0.4312 0.1320 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5035(4) 0.3149(4) 0.1411(4) 0.0370(15) Uani 1 1 d . . . . .
H31 H 0.4418 0.3263 0.1502 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5323(4) 0.2359(4) 0.1384(4) 0.0370(15) Uani 1 1 d . . . . .
H32 H 0.4911 0.1944 0.1481 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6228(4) 0.2191(4) 0.1211(4) 0.0379(15) Uani 1 1 d . . . . .
H33 H 0.6421 0.1659 0.1168 0.045 Uiso 1 1 calc R U . . .
C34 C 0.6851(4) 0.2813(3) 0.1101(4) 0.0314(13) Uani 1 1 d . . . . .
H34 H 0.7457 0.2693 0.0976 0.038 Uiso 1 1 calc R U . . .
C35 C 0.7026(4) 0.4687(3) -0.0182(3) 0.0247(12) Uani 1 1 d . . . . .
C36 C 0.7339(4) 0.5392(3) -0.0579(4) 0.0299(13) Uani 1 1 d . . . . .
H36 H 0.7682 0.5773 -0.0228 0.036 Uiso 1 1 calc R U . . .
C37 C 0.7141(4) 0.5520(4) -0.1485(4) 0.0364(14) Uani 1 1 d . . . . .
H37 H 0.7356 0.5985 -0.1738 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6627(4) 0.4966(4) -0.2021(4) 0.0402(16) Uani 1 1 d . . . . .
H38 H 0.6495 0.5060 -0.2630 0.048 Uiso 1 1 calc R U . . .
C39 C 0.6310(4) 0.4270(4) -0.1642(4) 0.0395(15) Uani 1 1 d . . . . .
H39 H 0.5963 0.3893 -0.1995 0.047 Uiso 1 1 calc R U . . .
C40 C 0.6514(4) 0.4139(4) -0.0736(4) 0.0310(13) Uani 1 1 d . . . . .
H40 H 0.6301 0.3669 -0.0490 0.037 Uiso 1 1 calc R U . . .
N1 N 0.6931(3) 0.6732(3) 0.2577(3) 0.0225(9) Uani 1 1 d . . . . .
N2 N 0.6405(3) 0.7322(3) 0.2088(3) 0.0300(11) Uani 1 1 d . . . . .
N3 N 0.5377(4) 0.7597(3) 0.0875(3) 0.0455(14) Uani 1 1 d . . . . .
H1N H 0.5149 0.7495 0.0271 0.068 Uiso 1 1 d . U . . .
P1 P 0.8287 0.5259 0.3177 0.019 Uani 1 1 d . . . . .
P2 P 0.7350 0.4478 0.1016 0.021 Uani 1 1 d . . . . .
S1 S 0.6053 0.6136 0.0845 0.027 Uani 1 1 d . . . . .
Cl1 Cl 0.8385 0.6359 0.1273 0.024 Uani 0.5512 1 d . . P A 1
C41A C 0.6249 0.5230 0.2561 0.014 Uani 0.5512 1 d . U P A 1
O1A O 0.5658 0.5013 0.2967 0.029 Uani 0.5512 1 d . . P A 1
Cl1A Cl 0.5961 0.5154 0.2829 0.029 Uani 0.4488 1 d . . P A 2
O1 O 0.8689 0.6558 0.1166 0.026 Uani 0.4488 1 d . . P A 2
C41 C 0.8109 0.6142 0.1432 0.014 Uani 0.4488 1 d . . P A 2
Ru1 Ru 0.7206 0.5617 0.1962 0.017 Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(7) . ?
C1 C6 1.411(7) . ?
C1 P1 1.832(5) . ?
C2 C3 1.380(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.384(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.455(7) . ?
C7 N1 1.305(7) . ?
C7 H7 0.9300 . ?
C8 N2 1.307(7) . ?
C8 N3 1.355(7) . ?
C8 S1 1.727(6) . ?
C9 N3 1.450(9) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.389(7) . ?
C10 C15 1.405(7) . ?
C10 P1 1.838(5) . ?
C11 C12 1.388(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.377(7) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.393(7) . ?
C16 C21 1.396(8) . ?
C16 P1 1.829(5) . ?
C17 C18 1.395(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.387(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(9) . ?
C19 H19 0.9300 . ?
C20 C21 1.391(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C28 1.389(7) . ?
C23 C24 1.401(7) . ?
C23 P2 1.839(5) . ?
C24 C25 1.401(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.397(9) . ?
C26 H26 0.9300 . ?
C27 C28 1.378(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.395(7) . ?
C29 C30 1.396(7) . ?
C29 P2 1.840(5) . ?
C30 C31 1.394(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.381(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(8) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.390(8) . ?
C35 C36 1.411(7) . ?
C35 P2 1.848(5) . ?
C36 C37 1.381(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.382(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.389(9) . ?
C38 H38 0.9300 . ?
C39 C40 1.382(8) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
N1 N2 1.397(6) . ?
N1 Ru1 2.128(4) . ?
N3 H1N 0.9490 . ?
P1 Ru1 2.3429 . ?
P2 Ru1 2.3929 . ?
S1 Ru1 2.3882 . ?
Cl1 Ru1 2.4181 . ?
C41A O1A 1.1562 . ?
C41A Ru1 1.8384 . ?
Cl1A Ru1 2.4478 . ?
O1 C41 1.1838 . ?
C41 Ru1 1.8183 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 118.8(5) . . ?
C2 C1 P1 119.7(4) . . ?
C6 C1 P1 121.1(4) . . ?
C3 C2 C1 121.9(5) . . ?
C3 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
C2 C3 C4 119.7(5) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 118.7(5) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.8(5) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.2(5) . . ?
C5 C6 C7 114.3(5) . . ?
C1 C6 C7 127.3(5) . . ?
N1 C7 C6 131.2(5) . . ?
N1 C7 H7 114.4 . . ?
C6 C7 H7 114.4 . . ?
N2 C8 N3 116.8(5) . . ?
N2 C8 S1 127.5(4) . . ?
N3 C8 S1 115.6(4) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 118.4(5) . . ?
C11 C10 P1 122.9(4) . . ?
C15 C10 P1 118.7(4) . . ?
C12 C11 C10 120.8(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C13 C12 C11 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 119.4(5) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C10 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C10 C15 H15 119.8 . . ?
C17 C16 C21 118.1(5) . . ?
C17 C16 P1 122.8(4) . . ?
C21 C16 P1 119.1(4) . . ?
C16 C17 C18 121.3(6) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 H17 119.3 . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 120.4(6) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C16 120.7(5) . . ?
C20 C21 H21 119.6 . . ?
C16 C21 H21 119.6 . . ?
C28 C23 C24 117.5(5) . . ?
C28 C23 P2 120.9(4) . . ?
C24 C23 P2 121.5(4) . . ?
C25 C24 C23 120.8(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C26 C25 C24 120.1(5) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(5) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.3 . . ?
C26 C27 H27 120.3 . . ?
C27 C28 C23 122.1(5) . . ?
C27 C28 H28 118.9 . . ?
C23 C28 H28 118.9 . . ?
C34 C29 C30 118.6(5) . . ?
C34 C29 P2 123.9(4) . . ?
C30 C29 P2 117.2(4) . . ?
C31 C30 C29 119.5(5) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C32 C31 C30 121.3(6) . . ?
C32 C31 H31 119.3 . . ?
C30 C31 H31 119.3 . . ?
C31 C32 C33 119.3(6) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.9(5) . . ?
C33 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C40 C35 C36 117.4(5) . . ?
C40 C35 P2 121.6(4) . . ?
C36 C35 P2 120.9(4) . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 121.0(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C37 C38 C39 119.4(5) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C40 C39 C38 119.6(6) . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C39 C40 C35 122.1(6) . . ?
C39 C40 H40 118.9 . . ?
C35 C40 H40 118.9 . . ?
C7 N1 N2 111.3(4) . . ?
C7 N1 Ru1 129.0(3) . . ?
N2 N1 Ru1 119.7(3) . . ?
C8 N2 N1 114.5(4) . . ?
C8 N3 C9 124.0(5) . . ?
C8 N3 H1N 120.3 . . ?
C9 N3 H1N 114.3 . . ?
C16 P1 C1 102.2(2) . . ?
C16 P1 C10 103.6(2) . . ?
C1 P1 C10 101.9(2) . . ?
C16 P1 Ru1 119.59(16) . . ?
C1 P1 Ru1 110.51(15) . . ?
C10 P1 Ru1 116.69(15) . . ?
C23 P2 C29 103.8(2) . . ?
C23 P2 C35 101.1(2) . . ?
C29 P2 C35 100.7(2) . . ?
C23 P2 Ru1 118.32(15) . . ?
C29 P2 Ru1 116.45(16) . . ?
C35 P2 Ru1 113.94(16) . . ?
C8 S1 Ru1 95.72(18) . . ?
O1A C41A Ru1 177.0 . . ?
O1 C41 Ru1 171.7 . . ?
C41 Ru1 N1 87.01(11) . . ?
C41A Ru1 N1 84.63(11) . . ?
C41 Ru1 P1 91.3 . . ?
C41A Ru1 P1 89.6 . . ?
N1 Ru1 P1 91.04(11) . . ?
C41 Ru1 S1 89.3 . . ?
C41A Ru1 S1 88.7 . . ?
N1 Ru1 S1 81.15(11) . . ?
P1 Ru1 S1 172.1 . . ?
C41 Ru1 P2 90.3 . . ?
C41A Ru1 P2 97.8 . . ?
N1 Ru1 P2 168.74(11) . . ?
P1 Ru1 P2 100.0 . . ?
S1 Ru1 P2 87.9 . . ?
C41A Ru1 Cl1 169.6 . . ?
N1 Ru1 Cl1 85.08(11) . . ?
P1 Ru1 Cl1 91.8 . . ?
S1 Ru1 Cl1 88.6 . . ?
P2 Ru1 Cl1 92.1 . . ?
C41 Ru1 Cl1A 168.9 . . ?
N1 Ru1 Cl1A 81.98(11) . . ?
P1 Ru1 Cl1A 87.8 . . ?
S1 Ru1 Cl1A 90.1 . . ?
P2 Ru1 Cl1A 100.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -1.3(8) . . . . ?
P1 C1 C2 C3 171.6(5) . . . . ?
C1 C2 C3 C4 -1.1(9) . . . . ?
C2 C3 C4 C5 1.7(9) . . . . ?
C3 C4 C5 C6 0.1(9) . . . . ?
C4 C5 C6 C1 -2.4(9) . . . . ?
C4 C5 C6 C7 172.9(5) . . . . ?
C2 C1 C6 C5 2.9(8) . . . . ?
P1 C1 C6 C5 -169.9(4) . . . . ?
C2 C1 C6 C7 -171.6(5) . . . . ?
P1 C1 C6 C7 15.6(8) . . . . ?
C5 C6 C7 N1 -163.2(6) . . . . ?
C1 C6 C7 N1 11.5(10) . . . . ?
C15 C10 C11 C12 0.7(8) . . . . ?
P1 C10 C11 C12 -177.1(4) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C12 C13 C14 C15 1.4(8) . . . . ?
C13 C14 C15 C10 -1.2(8) . . . . ?
C11 C10 C15 C14 0.2(8) . . . . ?
P1 C10 C15 C14 178.1(4) . . . . ?
C21 C16 C17 C18 1.8(8) . . . . ?
P1 C16 C17 C18 -177.1(4) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C17 C18 C19 C20 -0.5(9) . . . . ?
C18 C19 C20 C21 1.0(9) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C17 C16 C21 C20 -1.2(8) . . . . ?
P1 C16 C21 C20 177.7(5) . . . . ?
C28 C23 C24 C25 0.3(7) . . . . ?
P2 C23 C24 C25 -176.0(4) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C25 C26 C27 C28 1.3(9) . . . . ?
C26 C27 C28 C23 -1.6(8) . . . . ?
C24 C23 C28 C27 0.7(8) . . . . ?
P2 C23 C28 C27 177.1(4) . . . . ?
C34 C29 C30 C31 4.0(8) . . . . ?
P2 C29 C30 C31 178.6(4) . . . . ?
C29 C30 C31 C32 -0.6(9) . . . . ?
C30 C31 C32 C33 -2.8(9) . . . . ?
C31 C32 C33 C34 2.5(9) . . . . ?
C32 C33 C34 C29 1.0(9) . . . . ?
C30 C29 C34 C33 -4.3(8) . . . . ?
P2 C29 C34 C33 -178.5(4) . . . . ?
C40 C35 C36 C37 -0.3(8) . . . . ?
P2 C35 C36 C37 176.1(4) . . . . ?
C35 C36 C37 C38 0.5(9) . . . . ?
C36 C37 C38 C39 -0.3(9) . . . . ?
C37 C38 C39 C40 -0.1(9) . . . . ?
C38 C39 C40 C35 0.3(9) . . . . ?
C36 C35 C40 C39 -0.1(8) . . . . ?
P2 C35 C40 C39 -176.5(4) . . . . ?
C6 C7 N1 N2 169.6(5) . . . . ?
C6 C7 N1 Ru1 -9.8(8) . . . . ?
N3 C8 N2 N1 173.7(5) . . . . ?
S1 C8 N2 N1 -6.0(7) . . . . ?
C7 N1 N2 C8 -166.7(5) . . . . ?
Ru1 N1 N2 C8 12.8(6) . . . . ?
N2 C8 N3 C9 0.7(10) . . . . ?
S1 C8 N3 C9 -179.6(7) . . . . ?
C17 C16 P1 C1 -98.6(5) . . . . ?
C21 C16 P1 C1 82.5(4) . . . . ?
C17 C16 P1 C10 7.0(5) . . . . ?
C21 C16 P1 C10 -171.9(4) . . . . ?
C17 C16 P1 Ru1 139.0(4) . . . . ?
C21 C16 P1 Ru1 -39.8(5) . . . . ?
C2 C1 P1 C16 24.4(5) . . . . ?
C6 C1 P1 C16 -162.9(4) . . . . ?
C2 C1 P1 C10 -82.6(4) . . . . ?
C6 C1 P1 C10 90.2(4) . . . . ?
C2 C1 P1 Ru1 152.8(4) . . . . ?
C6 C1 P1 Ru1 -34.5(4) . . . . ?
C11 C10 P1 C16 -104.4(5) . . . . ?
C15 C10 P1 C16 77.8(4) . . . . ?
C11 C10 P1 C1 1.5(5) . . . . ?
C15 C10 P1 C1 -176.3(4) . . . . ?
C11 C10 P1 Ru1 121.9(4) . . . . ?
C15 C10 P1 Ru1 -55.9(5) . . . . ?
C28 C23 P2 C29 133.6(4) . . . . ?
C24 C23 P2 C29 -50.2(4) . . . . ?
C28 C23 P2 C35 29.5(5) . . . . ?
C24 C23 P2 C35 -154.2(4) . . . . ?
C28 C23 P2 Ru1 -95.6(4) . . . . ?
C24 C23 P2 Ru1 80.6(4) . . . . ?
C34 C29 P2 C23 -11.7(5) . . . . ?
C30 C29 P2 C23 174.1(4) . . . . ?
C34 C29 P2 C35 92.7(5) . . . . ?
C30 C29 P2 C35 -81.6(4) . . . . ?
C34 C29 P2 Ru1 -143.6(4) . . . . ?
C30 C29 P2 Ru1 42.2(4) . . . . ?
C40 C35 P2 C23 92.7(5) . . . . ?
C36 C35 P2 C23 -83.5(5) . . . . ?
C40 C35 P2 C29 -13.8(5) . . . . ?
C36 C35 P2 C29 169.9(4) . . . . ?
C40 C35 P2 Ru1 -139.2(4) . . . . ?
C36 C35 P2 Ru1 44.5(5) . . . . ?
N2 C8 S1 Ru1 -2.3(5) . . . . ?
N3 C8 S1 Ru1 177.9(4) . . . . ?

_refine_diff_density_max         1.326
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.099

_shelxl_version_number           2013-4

_database_code_depnum_ccdc_archive 'CCDC 969004'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_ruasl3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H36 As Cl N3 O P Ru S'
_chemical_formula_sum            'C45 H36 As Cl N3 O P Ru S'
_chemical_formula_weight         909.24

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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.2991(8)
_cell_length_b                   13.1254(11)
_cell_length_c                   15.2952(13)
_cell_angle_alpha                97.686(7)
_cell_angle_beta                 94.380(7)
_cell_angle_gamma                96.521(7)
_cell_volume                     2027.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    295.0(2)
_cell_measurement_reflns_used    4060
_cell_measurement_theta_min      3.6270
_cell_measurement_theta_max      28.7030

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_min  0.66565
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      295.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Gemini A ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14624
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.32
_diffrn_reflns_theta_max         25.05
_reflns_number_total             7165
_reflns_number_gt                5013
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Riding coordinates:
 N3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C7(H7), C6(H6), C5(H5), C4(H4), C9(H9), C14(H14), C13(H13), C12(H12),
 C11(H11), C21(H21), C20(H20), C19(H19), C18(H18), C17(H17), C27(H27), C26(H26),
  C25(H25), C24(H24), C23(H23), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C39(H39), C38(H38), C37(H37), C36(H36), C35(H35), C41(H41), C42(H42),
  C43(H43), C44(H44), C45(H45)
2.c Fitted hexagon refined as free rotating group:
 C3(C8,C7,C6,C5,C4), C15(C14,C13,C12,C11,C10), C16(C21,C20,C19,C18,C17),
 C22(C27,C26,C25,C24,C23), C28(C29,C30,C31,C32,C33), C34(C39,C38,C37,C36,C35),
 C40(C41,C42,C43,C44,C45)
;

_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)+(0.0631P)²+1.7359P] 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         7165
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0764
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_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 0.7206(2) 0.78250(17) 0.80506(15) 0.0306(7) Uani 1 1 d . . .
As1 As 0.8056(3) 0.7808(2) 0.6583(2) 0.0398(9) Uani 1 1 d . . .
Cl1 Cl 0.5440(9) 0.6417(6) 0.7624(6) 0.054(2) Uani 1 1 d . . .
S1 S 0.5743(8) 0.8993(6) 0.7606(5) 0.0415(18) Uani 1 1 d . . .
P1 P 0.8379(7) 0.6629(5) 0.8661(5) 0.0362(17) Uani 1 1 d . . .
O1 O 0.916(4) 0.957(2) 0.877(2) 0.090(11) Uani 1 1 d . . .
N1 N 0.628(2) 0.8117(17) 0.9162(14) 0.030(5) Uani 1 1 d . . .
N2 N 0.568(2) 0.9002(18) 0.9369(16) 0.053(2) Uani 1 1 d . . .
N3 N 0.459(3) 1.017(2) 0.8831(19) 0.048(7) Uani 1 1 d . . .
H3 H 0.4048 0.9995 0.9198 0.057 Uiso 1 1 d R . .
C1 C 0.852(3) 0.894(2) 0.8493(19) 0.068(3) Uani 1 1 d . . .
C2 C 0.541(4) 0.936(2) 0.8655(19) 0.050(4) Uani 1 1 d . . .
C3 C 0.393(2) 1.0671(17) 0.8222(14) 0.039(3) Uani 1 1 d G . .
C4 C 0.261(4) 1.080(3) 0.830(3) 0.033(3) Uani 1 1 d G . .
H4 H 0.2246 1.0479 0.8816 0.075 Uiso 1 1 calc R . .
C5 C 0.192(6) 1.132(4) 0.790(3) 0.048(3) Uani 1 1 d G . .
H5 H 0.1037 1.1401 0.7929 0.066 Uiso 1 1 calc R . .
C6 C 0.242(8) 1.169(5) 0.723(5) 0.053(4) Uani 1 1 d G . .
H6 H 0.1993 1.2147 0.6803 0.073 Uiso 1 1 calc R . .
C7 C 0.381(6) 1.167(3) 0.702(3) 0.060(4) Uani 1 1 d G . .
H7 H 0.4159 1.1970 0.6565 0.085 Uiso 1 1 calc R . .
C8 C 0.450(2) 1.1118(19) 0.7547(16) 0.050(4) Uani 1 1 d G . .
H8 H 0.5368 1.1047 0.7451 0.084 Uiso 1 1 calc R . .
C9 C 0.620(3) 0.753(2) 0.9879(17) 0.043(3) Uani 1 1 d . . .
H9 H 0.5799 0.7837 1.0354 0.045 Uiso 1 1 calc R . .
C10 C 0.666(2) 0.6558(12) 0.9992(13) 0.044(7) Uani 1 1 d G . .
C11 C 0.611(2) 0.6128(15) 1.0683(12) 0.049(8) Uani 1 1 d G . .
H11 H 0.5578 0.6495 1.1038 0.061 Uiso 1 1 calc R . .
C12 C 0.636(2) 0.5148(16) 1.0845(13) 0.058(4) Uani 1 1 d G . .
H12 H 0.5999 0.4860 1.1308 0.064 Uiso 1 1 calc R . .
C13 C 0.716(2) 0.4599(13) 1.0314(17) 0.065(11) Uani 1 1 d G . .
H13 H 0.7330 0.3944 1.0422 0.079 Uiso 1 1 calc R . .
C14 C 0.771(2) 0.5029(15) 0.9622(15) 0.048(3) Uani 1 1 d G . .
H14 H 0.8239 0.4662 0.9267 0.081 Uiso 1 1 calc R . .
C15 C 0.7453(19) 0.6009(15) 0.9461(12) 0.038(7) Uani 1 1 d G . .
C16 C 0.9919(17) 0.7171(15) 0.9295(14) 0.038(7) Uani 1 1 d . . .
C17 C 1.004(2) 0.729(2) 1.0216(14) 0.051(11) Uani 1 1 d G . .
H17 H 0.9353 0.7033 1.0516 0.082 Uiso 1 1 calc R . .
C18 C 1.120(3) 0.779(3) 1.0688(15) 0.050(4 Uani 1 1 d G . .
H18 H 1.1281 0.7868 1.1304 0.086 Uiso 1 1 calc R . .
C19 C 1.223(2) 0.817(2) 1.024(2) 0.064(2) Uani 1 1 d G . .
H19 H 1.3002 0.8506 1.0556 0.085 Uiso 1 1 calc R . .
C20 C 1.2105(19) 0.8053(19) 0.932(2) 0.078(14) Uani 1 1 d G . .
H20 H 1.2795 0.8309 0.9019 0.091 Uiso 1 1 calc R . .
C21 C 1.095(2) 0.7553(17) 0.8847(15) 0.068(12) Uani 1 1 d G . .
H21 H 1.0868 0.7474 0.8231 0.084 Uiso 1 1 calc R . .
C22 C 0.887(2) 0.5516(14) 0.7936(15) 0.049(8) Uani 1 1 d G . .
C23 C 1.004(2) 0.5132(17) 0.8150(14) 0.052(9) Uani 1 1 d G . .
H23 H 1.0581 0.5442 0.8650 0.063 Uiso 1 1 calc R . .
C24 C 1.039(2) 0.4285(18) 0.7616(18) 0.066(11) Uani 1 1 d G . .
H24 H 1.1174 0.4028 0.7759 0.077 Uiso 1 1 calc R . .
C25 C 0.958(3) 0.3822(18) 0.6868(18) 0.085(14) Uani 1 1 d G . .
H25 H 0.9816 0.3255 0.6511 0.095 Uiso 1 1 calc R . .
C26 C 0.841(3) 0.421(2) 0.6654(17) 0.100(4) Uani 1 1 d G . .
H26 H 0.7864 0.3895 0.6154 0.112 Uiso 1 1 calc R . .
C27 C 0.805(2) 0.5052(19) 0.7188(18) 0.073(13) Uani 1 1 d G . .
H27 H 0.7271 0.5309 0.7045 0.086 Uiso 1 1 calc R . .
C28 C 0.9827(17) 0.7574(19) 0.6464(19) 0.066(11) Uani 1 1 d G . .
C29 C 1.082(2) 0.8383(17) 0.6755(18) 0.061(10) Uani 1 1 d G . .
H29 H 1.0615 0.9048 0.6927 0.074 Uiso 1 1 calc R . .
C30 C 1.2126(19) 0.820(3) 0.6788(19) 0.060(14) Uani 1 1 d G . .
H30 H 1.2792 0.8740 0.6983 0.099 Uiso 1 1 calc R . .
C31 C 1.2436(19) 0.721(3) 0.653(2) 0.086(16) Uani 1 1 d G . .
H31 H 1.3308 0.7083 0.6554 0.094 Uiso 1 1 calc R . .
C32 C 1.144(3) 0.640(2) 0.624(2) 0.084(14) Uani 1 1 d G . .
H32 H 1.1648 0.5732 0.6068 0.098 Uiso 1 1 calc R . .
C33 C 1.014(2) 0.6581(18) 0.621(2) 0.082(15) Uani 1 1 d G . .
H33 H 0.9471 0.6040 0.6012 0.086 Uiso 1 1 calc R . .
C34 C 0.705(2) 0.699(2) 0.5563(15) 0.041(3) Uani 1 1 d G . .
C35 C 0.760(2) 0.651(3) 0.4836(19) 0.051(4) Uani 1 1 d G . .
H35 H 0.8503 0.6533 0.4838 0.093 Uiso 1 1 calc R . .
C36 C 0.679(4) 0.599(3) 0.4107(17) 0.059(4) Uani 1 1 d G . .
H36 H 0.7148 0.5668 0.3620 0.074 Uiso 1 1 calc R . .
C37 C 0.543(3) 0.595(3) 0.4104(17) 0.067(5) Uani 1 1 d G . .
H37 H 0.4887 0.5602 0.3616 0.085 Uiso 1 1 calc R . .
C38 C 0.489(2) 0.643(4) 0.483(2) 0.068(5) Uani 1 1 d G . .
H38 H 0.3981 0.6401 0.4830 0.086 Uiso 1 1 calc R . .
C39 C 0.570(2) 0.695(3) 0.5561(16) 0.053(4) Uani 1 1 d G . .
H39 H 0.5336 0.7266 0.6047 0.076 Uiso 1 1 calc R . .
C40 C 0.811(3) 0.9134(15) 0.615(2) 0.044(7) Uani 1 1 d G . .
C41 C 0.834(3) 1.005(2) 0.6736(16) 0.070(11) Uani 1 1 d G . .
H41 H 0.8491 1.0036 0.7341 0.087 Uiso 1 1 calc R . .
C42 C 0.836(4) 1.0999(15) 0.642(2) 0.092(17) Uani 1 1 d G . .
H42 H 0.8512 1.1614 0.6812 0.098 Uiso 1 1 calc R . .
C43 C 0.813(6) 1.1024(19) 0.551(2) 0.120(4) Uani 1 1 d G . .
H43 H 0.8142 1.1656 0.5302 0.147 Uiso 1 1 calc R . .
C44 C 0.790(7) 1.010(3) 0.4927(17) 0.078(14) Uani 1 1 d G . .
H44 H 0.7752 1.0122 0.4322 0.109 Uiso 1 1 calc R . .
C45 C 0.789(5) 0.9160(19) 0.5244(18) 0.068(12) Uani 1 1 d G . .
H45 H 0.7731 0.8544 0.4851 0.076 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 As1 2.470(4) . ?
Ru1 Cl1 2.426(9) . ?
Ru1 S1 2.395(8) . ?
Ru1 P1 2.332(8) . ?
Ru1 N1 2.02(2) . ?
Ru1 C1 1.89(4) . ?
As1 C28 1.901(18) . ?
As1 C34 1.93(2) . ?
As1 C40 1.94(2) . ?
S1 C2 1.70(3) . ?
P1 C15 1.829(16) . ?
P1 C16 1.813(18) . ?
P1 C22 1.853(17) . ?
O1 C1 1.02(4) . ?
N1 N2 1.40(3) . ?
N1 C9 1.42(3) . ?
N2 C2 1.28(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.43(5) . ?
N3 C3 1.39(3) . ?
C3 C8 1.3900 . ?
C3 C4 1.3900 . ?
C8 H8 0.9300 . ?
C8 C7 1.37(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.49(10) . ?
C6 H6 1.0500 . ?
C6 C5 1.31(9) . ?
C5 H5 0.9300 . ?
C5 C4 1.23(7) . ?
C4 H4 1.0200 . ?
C9 H9 0.9300 . ?
C9 C10 1.44(3) . ?
C15 C14 1.3900 . ?
C15 C10 1.3900 . ?
C14 H14 0.9300 . ?
C14 C13 1.3900 . ?
C13 H13 0.9300 . ?
C13 C12 1.3900 . ?
C12 H12 0.9300 . ?
C12 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C10 1.3900 . ?
C16 C21 1.3900 . ?
C16 C17 1.3900 . ?
C21 H21 0.9300 . ?
C21 C20 1.3900 . ?
C20 H20 0.9300 . ?
C20 C19 1.3900 . ?
C19 H19 0.9300 . ?
C19 C18 1.3900 . ?
C18 H18 0.9300 . ?
C18 C17 1.3900 . ?
C17 H17 0.9300 . ?
C22 C27 1.3900 . ?
C22 C23 1.3900 . ?
C27 H27 0.9300 . ?
C27 C26 1.3900 . ?
C26 H26 0.9300 . ?
C26 C25 1.3900 . ?
C25 H25 0.9300 . ?
C25 C24 1.3900 . ?
C24 H24 0.9300 . ?
C24 C23 1.3900 . ?
C23 H23 0.9300 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 H29 0.9300 . ?
C29 C30 1.3900 . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C32 1.3900 . ?
C32 H32 0.9300 . ?
C32 C33 1.3900 . ?
C33 H33 0.9300 . ?
C34 C39 1.3900 . ?
C34 C35 1.3900 . ?
C39 H39 0.9300 . ?
C39 C38 1.3900 . ?
C38 H38 0.9300 . ?
C38 C37 1.3900 . ?
C37 H37 0.9300 . ?
C37 C36 1.3900 . ?
C36 H36 0.9300 . ?
C36 C35 1.3900 . ?
C35 H35 0.9300 . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 H41 0.9300 . ?
C41 C42 1.3900 . ?
C42 H42 0.9300 . ?
C42 C43 1.3900 . ?
C43 H43 0.9300 . ?
C43 C44 1.3900 . ?
C44 H44 0.9300 . ?
C44 C45 1.3900 . ?
C45 H45 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 As1 97.1(2) . . ?
S1 Ru1 As1 87.5(2) . . ?
S1 Ru1 Cl1 88.5(3) . . ?
P1 Ru1 As1 101.6(2) . . ?
P1 Ru1 Cl1 86.9(3) . . ?
P1 Ru1 S1 170.2(3) . . ?
N1 Ru1 As1 166.4(6) . . ?
N1 Ru1 Cl1 85.1(7) . . ?
N1 Ru1 S1 79.1(6) . . ?
N1 Ru1 P1 91.8(6) . . ?
C1 Ru1 As1 88.5(8) . . ?
C1 Ru1 Cl1 174.4(8) . . ?
C1 Ru1 S1 91.4(8) . . ?
C1 Ru1 P1 92.4(8) . . ?
C1 Ru1 N1 89.4(10) . . ?
C28 As1 Ru1 119.0(9) . . ?
C28 As1 C34 105.3(11) . . ?
C28 As1 C40 98.8(12) . . ?
C34 As1 Ru1 119.2(7) . . ?
C34 As1 C40 97.2(12) . . ?
C40 As1 Ru1 113.4(9) . . ?
C2 S1 Ru1 93.0(13) . . ?
C15 P1 Ru1 110.9(7) . . ?
C15 P1 C22 103.0(10) . . ?
C16 P1 Ru1 115.3(7) . . ?
C16 P1 C15 103.3(10) . . ?
C16 P1 C22 102.1(11) . . ?
C22 P1 Ru1 120.2(8) . . ?
N2 N1 Ru1 123.8(16) . . ?
N2 N1 C9 107(2) . . ?
C9 N1 Ru1 128.7(19) . . ?
C2 N2 N1 108(2) . . ?
C2 N3 H3 108.1 . . ?
C3 N3 H3 107.5 . . ?
C3 N3 C2 128(3) . . ?
O1 C1 Ru1 175(3) . . ?
N2 C2 S1 131(3) . . ?
N2 C2 N3 110(3) . . ?
N3 C2 S1 119(2) . . ?
C8 C3 N3 124.5(19) . . ?
C8 C3 C4 116(2) . . ?
C4 C3 N3 120(3) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 C3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C7 H7 123.0 . . ?
C8 C7 C6 113(4) . . ?
C6 C7 H7 124.0 . . ?
C7 C6 H6 107.0 . . ?
C5 C6 C7 125(6) . . ?
C5 C6 H6 128.0 . . ?
C6 C5 H5 113.0 . . ?
C6 C5 C4 116(6) . . ?
C4 C5 H5 130.0 . . ?
C3 C4 H4 113.0 . . ?
C5 C4 C3 129(4) . . ?
C5 C4 H4 118.0 . . ?
N1 C9 H9 115.0 . . ?
N1 C9 C10 130(2) . . ?
C10 C9 H9 115.0 . . ?
C14 C15 P1 118.6(11) . . ?
C14 C15 C10 120.0 . . ?
C10 C15 P1 120.7(11) . . ?
C15 C14 H14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C15 C10 C9 127.6(16) . . ?
C11 C10 C9 112.1(16) . . ?
C11 C10 C15 120.0 . . ?
C21 C16 P1 118.5(13) . . ?
C21 C16 C17 120.0 . . ?
C17 C16 P1 121.3(14) . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C27 C22 P1 120.0(13) . . ?
C27 C22 C23 120.0 . . ?
C23 C22 P1 119.9(13) . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C26 C25 C24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C29 C28 As1 118.8(14) . . ?
C29 C28 C33 120.0 . . ?
C33 C28 As1 120.6(14) . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
C28 C33 H33 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 As1 115.4(15) . . ?
C39 C34 C35 120.0 . . ?
C35 C34 As1 124.5(14) . . ?
C34 C39 H39 120.0 . . ?
C34 C39 C38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C41 C40 As1 120.5(16) . . ?
C41 C40 C45 120.0 . . ?
C45 C40 As1 119.5(16) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0 . . ?
C44 C45 H45 120.0 . . ?


loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 S1 0.93 2.81 3.21(2) 107.3 .
C27 H27 Cl1 0.93 2.64 3.46(2) 146.3 .
C41 H41 S1 0.93 3.08 3.33(3) 97.2 .
C41 H41 O1 0.93 2.43 3.34(4) 163.7 .

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.341
_database_code_depnum_ccdc_archive 'CCDC 969005'
