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

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

data_sh60
_database_code_depnum_ccdc_archive 'CCDC 1021256'
_audit_update_record             
;
2014-08-26 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H36 Cl N3 O P2 Ru S'
_chemical_formula_weight         817.25

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   14.3401(5)
_cell_length_b                   16.5933(5)
_cell_length_c                   15.1214(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3390(10)
_cell_angle_gamma                90.00
_cell_volume                     3576.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7211
_exptl_absorpt_correction_T_max  0.8844
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38482
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         28.55
_reflns_number_total             8983
_reflns_number_gt                6485
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1000P)²+0.2769P] 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         8983
_refine_ls_number_parameters     480
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.1355
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.866
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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 0.277168(16) 0.063582(14) 0.803064(16) 0.01792(9) Uani 1 1 d . . .
S1 S 0.39021(6) 0.11821(5) 0.91436(6) 0.02773(19) Uani 1 1 d . A .
Cl1A Cl 0.15659(15) 0.13263(13) 0.87431(17) 0.0260(6) Uani 0.60 1 d P A 1
C41A C 0.3745(6) 0.0258(5) 0.7432(5) 0.0234(18) Uani 0.60 1 d P A 1
O1A O 0.4343(4) 0.0089(4) 0.7032(5) 0.0352(17) Uani 0.60 1 d P A 1
C9A C 0.4450(5) 0.3546(3) 0.8846(4) 0.0367(17) Uiso 0.60 1 d PD A 1
H9A H 0.3817 0.3760 0.8800 0.044 Uiso 0.60 1 calc PR A 1
H9B H 0.4691 0.3603 0.8275 0.044 Uiso 0.60 1 calc PR A 1
C10A C 0.5091(6) 0.3985(5) 0.9586(5) 0.060(2) Uiso 0.60 1 d PD A 1
H10A H 0.5112 0.4550 0.9449 0.090 Uiso 0.60 1 calc PR A 1
H10B H 0.5712 0.3765 0.9621 0.090 Uiso 0.60 1 calc PR A 1
H10C H 0.4845 0.3914 1.0146 0.090 Uiso 0.60 1 calc PR A 1
C41B C 0.1822(10) 0.1145(10) 0.8548(10) 0.024(3) Uani 0.40 1 d P A 2
O1B O 0.1277(8) 0.1505(7) 0.8888(9) 0.037(3) Uani 0.40 1 d P A 2
Cl1B Cl 0.4024(2) 0.0242(2) 0.7146(3) 0.0269(8) Uani 0.40 1 d P A 2
C9B C 0.4786(7) 0.3454(4) 0.8855(6) 0.031(2) Uiso 0.40 1 d PD A 2
H9C H 0.4475 0.3582 0.8269 0.037 Uiso 0.40 1 calc PR A 2
H9D H 0.5456 0.3431 0.8815 0.037 Uiso 0.40 1 calc PR A 2
C10B C 0.4578(8) 0.4117(5) 0.9514(6) 0.042(2) Uiso 0.40 1 d PD A 2
H10D H 0.4771 0.4629 0.9303 0.063 Uiso 0.40 1 calc PR A 2
H10E H 0.4915 0.4006 1.0085 0.063 Uiso 0.40 1 calc PR A 2
H10F H 0.3917 0.4129 0.9566 0.063 Uiso 0.40 1 calc PR A 2
P1 P 0.16987(5) 0.02577(5) 0.68246(5) 0.01888(17) Uani 1 1 d . A .
P2 P 0.26680(5) -0.05217(5) 0.89543(5) 0.01946(17) Uani 1 1 d . A .
N1 N 0.29848(17) 0.17740(15) 0.74175(18) 0.0222(5) Uani 1 1 d . A .
N2 N 0.3478(2) 0.23657(16) 0.7912(2) 0.0306(6) Uani 1 1 d . . .
N3 N 0.4468(3) 0.26908(18) 0.9132(2) 0.0421(8) Uani 1 1 d D . .
C1 C 0.1963(2) 0.07593(18) 0.5812(2) 0.0216(6) Uani 1 1 d . . .
C2 C 0.1719(2) 0.0403(2) 0.4989(2) 0.0307(7) Uani 1 1 d . A .
H2 H 0.1507 -0.0127 0.4966 0.037 Uiso 1 1 calc R . .
C3 C 0.1782(3) 0.0816(2) 0.4197(3) 0.0373(8) Uani 1 1 d . . .
H3 H 0.1626 0.0560 0.3654 0.045 Uiso 1 1 calc R A .
C4 C 0.2075(3) 0.1604(2) 0.4220(2) 0.0375(9) Uani 1 1 d . A .
H4 H 0.2088 0.1892 0.3695 0.045 Uiso 1 1 calc R . .
C5 C 0.2349(3) 0.1966(2) 0.5031(2) 0.0339(8) Uani 1 1 d . . .
H5 H 0.2557 0.2497 0.5041 0.041 Uiso 1 1 calc R A .
C6 C 0.2323(2) 0.15577(19) 0.5836(2) 0.0259(7) Uani 1 1 d . A .
C7 C 0.2729(2) 0.19995(19) 0.6612(2) 0.0259(7) Uani 1 1 d . . .
H7 H 0.2820 0.2545 0.6510 0.031 Uiso 1 1 calc R A .
C8 C 0.3926(2) 0.2130(2) 0.8664(2) 0.0289(7) Uani 1 1 d . A .
C11 C 0.0480(2) 0.05588(17) 0.6875(2) 0.0206(6) Uani 1 1 d . . .
C12 C -0.0013(2) 0.10490(18) 0.6233(2) 0.0254(7) Uani 1 1 d . A .
H12 H 0.0274 0.1212 0.5740 0.030 Uiso 1 1 calc R . .
C13 C -0.0924(2) 0.1297(2) 0.6318(2) 0.0316(8) Uani 1 1 d . . .
H13 H -0.1244 0.1616 0.5878 0.038 Uiso 1 1 calc R A .
C14 C -0.1357(2) 0.1071(2) 0.7051(2) 0.0324(8) Uani 1 1 d . A .
H14 H -0.1960 0.1250 0.7116 0.039 Uiso 1 1 calc R . .
C15 C -0.0883(2) 0.0574(2) 0.7693(2) 0.0300(7) Uani 1 1 d . . .
H15 H -0.1174 0.0411 0.8183 0.036 Uiso 1 1 calc R A .
C16 C 0.0021(2) 0.0324(2) 0.7601(2) 0.0264(7) Uani 1 1 d . A .
H16 H 0.0331 -0.0010 0.8032 0.032 Uiso 1 1 calc R . .
C17 C 0.1624(2) -0.07958(18) 0.6470(2) 0.0233(6) Uani 1 1 d . . .
C18 C 0.0767(2) -0.1173(2) 0.6215(2) 0.0282(7) Uani 1 1 d . A .
H18 H 0.0212 -0.0881 0.6206 0.034 Uiso 1 1 calc R . .
C19 C 0.0735(3) -0.1986(2) 0.5975(2) 0.0378(9) Uani 1 1 d . . .
H19 H 0.0163 -0.2232 0.5798 0.045 Uiso 1 1 calc R A .
C20 C 0.1555(3) -0.2421(2) 0.6000(3) 0.0411(9) Uani 1 1 d . A .
H20 H 0.1534 -0.2968 0.5862 0.049 Uiso 1 1 calc R . .
C21 C 0.2409(3) -0.2049(2) 0.6229(3) 0.0407(9) Uani 1 1 d . . .
H21 H 0.2961 -0.2341 0.6219 0.049 Uiso 1 1 calc R A .
C22 C 0.2449(2) -0.1244(2) 0.6476(2) 0.0308(8) Uani 1 1 d . A .
H22 H 0.3026 -0.1002 0.6645 0.037 Uiso 1 1 calc R . .
C23 C 0.1502(2) -0.09829(18) 0.8984(2) 0.0208(6) Uani 1 1 d . . .
C24 C 0.1130(2) -0.15143(19) 0.8325(2) 0.0256(7) Uani 1 1 d . A .
H24 H 0.1493 -0.1670 0.7882 0.031 Uiso 1 1 calc R . .
C25 C 0.0224(2) -0.1817(2) 0.8320(3) 0.0331(8) Uani 1 1 d . . .
H25 H -0.0017 -0.2169 0.7874 0.040 Uiso 1 1 calc R A .
C26 C -0.0308(2) -0.1592(2) 0.8976(3) 0.0379(9) Uani 1 1 d . A .
H26 H -0.0913 -0.1795 0.8976 0.046 Uiso 1 1 calc R . .
C27 C 0.0046(2) -0.1067(2) 0.9639(3) 0.0359(9) Uani 1 1 d . . .
H27 H -0.0318 -0.0918 1.0085 0.043 Uiso 1 1 calc R A .
C28 C 0.0944(2) -0.0763(2) 0.9636(2) 0.0291(7) Uani 1 1 d . A .
H28 H 0.1178 -0.0405 1.0079 0.035 Uiso 1 1 calc R . .
C29 C 0.3444(2) -0.13664(19) 0.8767(2) 0.0232(6) Uani 1 1 d . . .
C30 C 0.3176(2) -0.2172(2) 0.8795(3) 0.0338(8) Uani 1 1 d . A .
H30 H 0.2568 -0.2304 0.8904 0.041 Uiso 1 1 calc R . .
C31 C 0.3811(3) -0.2779(2) 0.8663(3) 0.0409(9) Uani 1 1 d . . .
H31 H 0.3628 -0.3316 0.8683 0.049 Uiso 1 1 calc R A .
C32 C 0.4720(3) -0.2585(2) 0.8502(3) 0.0397(9) Uani 1 1 d . A .
H32 H 0.5138 -0.2990 0.8387 0.048 Uiso 1 1 calc R . .
C33 C 0.4996(3) -0.1794(2) 0.8513(3) 0.0363(8) Uani 1 1 d . . .
H33 H 0.5612 -0.1667 0.8431 0.044 Uiso 1 1 calc R A .
C34 C 0.4371(2) -0.1183(2) 0.8644(2) 0.0299(7) Uani 1 1 d . A .
H34 H 0.4568 -0.0649 0.8650 0.036 Uiso 1 1 calc R . .
C35 C 0.3006(2) -0.03319(19) 1.0153(2) 0.0244(7) Uani 1 1 d . . .
C36 C 0.3531(2) -0.0889(2) 1.0679(2) 0.0318(8) Uani 1 1 d . A .
H36 H 0.3746 -0.1353 1.0420 0.038 Uiso 1 1 calc R . .
C37 C 0.3743(3) -0.0764(3) 1.1594(3) 0.0405(9) Uani 1 1 d . . .
H37 H 0.4101 -0.1140 1.1937 0.049 Uiso 1 1 calc R A .
C38 C 0.3426(3) -0.0093(2) 1.1982(2) 0.0392(9) Uani 1 1 d . A .
H38 H 0.3570 -0.0011 1.2590 0.047 Uiso 1 1 calc R . .
C39 C 0.2890(3) 0.0467(2) 1.1473(3) 0.0382(9) Uani 1 1 d . . .
H39 H 0.2668 0.0921 1.1742 0.046 Uiso 1 1 calc R A .
C40 C 0.2682(2) 0.0355(2) 1.0564(2) 0.0318(8) Uani 1 1 d . A .
H40 H 0.2326 0.0737 1.0226 0.038 Uiso 1 1 calc R . .
H3N H 0.477(3) 0.259(2) 0.965(3) 0.047(13) 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 C41B 1.848(12) . ?
Ru1 C41A 1.855(9) . ?
Ru1 N1 2.141(3) . ?
Ru1 P1 2.3382(8) . ?
Ru1 S1 2.3831(8) . ?
Ru1 P2 2.3890(8) . ?
Ru1 Cl1A 2.424(2) . ?
Ru1 Cl1B 2.443(4) . ?
S1 C8 1.733(4) . ?
C41A O1A 1.137(9) . ?
C9A N3 1.484(5) . ?
C9A C10A 1.549(6) . ?
C41B O1B 1.149(12) . ?
C9B N3 1.425(6) . ?
C9B C10B 1.535(6) . ?
P1 C1 1.820(3) . ?
P1 C17 1.828(3) . ?
P1 C11 1.828(3) . ?
P2 C29 1.831(3) . ?
P2 C23 1.844(3) . ?
P2 C35 1.850(3) . ?
N1 C7 1.288(4) . ?
N1 N2 1.380(4) . ?
N2 C8 1.303(5) . ?
N3 C8 1.361(4) . ?
C1 C2 1.387(4) . ?
C1 C6 1.421(4) . ?
C2 C3 1.391(5) . ?
C3 C4 1.371(5) . ?
C4 C5 1.383(5) . ?
C5 C6 1.398(5) . ?
C6 C7 1.449(5) . ?
C11 C16 1.396(4) . ?
C11 C12 1.397(4) . ?
C12 C13 1.389(4) . ?
C13 C14 1.381(5) . ?
C14 C15 1.392(5) . ?
C15 C16 1.383(5) . ?
C17 C18 1.395(4) . ?
C17 C22 1.397(4) . ?
C18 C19 1.397(5) . ?
C19 C20 1.377(6) . ?
C20 C21 1.381(5) . ?
C21 C22 1.386(5) . ?
C23 C28 1.385(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.369(5) . ?
C26 C27 1.382(6) . ?
C27 C28 1.384(5) . ?
C29 C34 1.396(4) . ?
C29 C30 1.393(5) . ?
C30 C31 1.387(5) . ?
C31 C32 1.390(5) . ?
C32 C33 1.370(5) . ?
C33 C34 1.383(5) . ?
C35 C36 1.387(5) . ?
C35 C40 1.402(5) . ?
C36 C37 1.399(5) . ?
C37 C38 1.360(6) . ?
C38 C39 1.385(6) . ?
C39 C40 1.386(5) . ?

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
C41B Ru1 C41A 172.1(6) . . ?
C41B Ru1 N1 85.8(5) . . ?
C41A Ru1 N1 86.3(3) . . ?
C41B Ru1 P1 90.0(5) . . ?
C41A Ru1 P1 89.7(3) . . ?
N1 Ru1 P1 90.69(7) . . ?
C41B Ru1 S1 90.2(5) . . ?
C41A Ru1 S1 89.0(3) . . ?
N1 Ru1 S1 81.48(7) . . ?
P1 Ru1 S1 172.13(3) . . ?
C41B Ru1 P2 91.4(5) . . ?
C41A Ru1 P2 96.4(3) . . ?
N1 Ru1 P2 169.60(7) . . ?
P1 Ru1 P2 99.33(3) . . ?
S1 Ru1 P2 88.53(3) . . ?
C41B Ru1 Cl1A 1.9(5) . . ?
C41A Ru1 Cl1A 171.5(3) . . ?
N1 Ru1 Cl1A 85.32(9) . . ?
P1 Ru1 Cl1A 91.90(6) . . ?
S1 Ru1 Cl1A 88.24(6) . . ?
P2 Ru1 Cl1A 91.53(6) . . ?
C41B Ru1 Cl1B 167.0(6) . . ?
C41A Ru1 Cl1B 5.3(3) . . ?
N1 Ru1 Cl1B 81.38(12) . . ?
P1 Ru1 Cl1B 87.78(9) . . ?
S1 Ru1 Cl1B 90.27(9) . . ?
P2 Ru1 Cl1B 101.66(10) . . ?
Cl1A Ru1 Cl1B 166.69(11) . . ?
C8 S1 Ru1 95.32(12) . . ?
O1A C41A Ru1 174.1(9) . . ?
N3 C9A C10A 104.5(5) . . ?
O1B C41B Ru1 175.1(19) . . ?
N3 C9B C10B 110.7(6) . . ?
C1 P1 C17 101.61(14) . . ?
C1 P1 C11 101.49(14) . . ?
C17 P1 C11 104.37(14) . . ?
C1 P1 Ru1 110.70(10) . . ?
C17 P1 Ru1 119.85(10) . . ?
C11 P1 Ru1 116.37(10) . . ?
C29 P2 C23 104.72(14) . . ?
C29 P2 C35 100.60(15) . . ?
C23 P2 C35 100.80(14) . . ?
C29 P2 Ru1 116.54(11) . . ?
C23 P2 Ru1 117.57(10) . . ?
C35 P2 Ru1 114.15(10) . . ?
C7 N1 N2 112.4(3) . . ?
C7 N1 Ru1 128.8(2) . . ?
N2 N1 Ru1 118.8(2) . . ?
C8 N2 N1 115.6(3) . . ?
C8 N3 C9B 129.6(5) . . ?
C8 N3 C9A 120.8(4) . . ?
C9B N3 C9A 19.8(4) . . ?
C2 C1 C6 118.4(3) . . ?
C2 C1 P1 120.3(2) . . ?
C6 C1 P1 120.9(2) . . ?
C1 C2 C3 121.9(3) . . ?
C4 C3 C2 119.7(3) . . ?
C3 C4 C5 119.6(3) . . ?
C4 C5 C6 121.9(3) . . ?
C5 C6 C1 118.3(3) . . ?
C5 C6 C7 114.4(3) . . ?
C1 C6 C7 127.2(3) . . ?
N1 C7 C6 131.7(3) . . ?
N2 C8 N3 116.5(3) . . ?
N2 C8 S1 127.4(2) . . ?
N3 C8 S1 116.1(3) . . ?
C16 C11 C12 117.6(3) . . ?
C16 C11 P1 119.5(2) . . ?
C12 C11 P1 122.9(2) . . ?
C13 C12 C11 121.1(3) . . ?
C14 C13 C12 120.3(3) . . ?
C13 C14 C15 119.5(3) . . ?
C16 C15 C14 119.9(3) . . ?
C15 C16 C11 121.5(3) . . ?
C18 C17 C22 118.9(3) . . ?
C18 C17 P1 122.1(2) . . ?
C22 C17 P1 119.0(2) . . ?
C17 C18 C19 120.4(3) . . ?
C20 C19 C18 119.8(3) . . ?
C19 C20 C21 120.2(3) . . ?
C20 C21 C22 120.5(4) . . ?
C21 C22 C17 120.1(3) . . ?
C28 C23 C24 118.1(3) . . ?
C28 C23 P2 120.3(3) . . ?
C24 C23 P2 121.5(2) . . ?
C25 C24 C23 121.1(3) . . ?
C26 C25 C24 119.4(3) . . ?
C25 C26 C27 120.6(3) . . ?
C26 C27 C28 119.6(3) . . ?
C27 C28 C23 121.1(3) . . ?
C34 C29 C30 118.9(3) . . ?
C34 C29 P2 117.2(2) . . ?
C30 C29 P2 123.7(2) . . ?
C31 C30 C29 120.3(3) . . ?
C30 C31 C32 120.1(3) . . ?
C33 C32 C31 119.6(3) . . ?
C32 C33 C34 120.9(3) . . ?
C33 C34 C29 120.1(3) . . ?
C36 C35 C40 118.3(3) . . ?
C36 C35 P2 121.0(3) . . ?
C40 C35 P2 120.6(2) . . ?
C35 C36 C37 120.8(3) . . ?
C38 C37 C36 120.2(4) . . ?
C37 C38 C39 120.0(3) . . ?
C38 C39 C40 120.5(4) . . ?
C39 C40 C35 120.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C41B Ru1 S1 C8 -79.1(6) . . . . ?
C41A Ru1 S1 C8 93.1(3) . . . . ?
N1 Ru1 S1 C8 6.65(13) . . . . ?
P1 Ru1 S1 C8 12.3(3) . . . . ?
P2 Ru1 S1 C8 -170.46(11) . . . . ?
Cl1A Ru1 S1 C8 -78.88(12) . . . . ?
Cl1B Ru1 S1 C8 87.89(15) . . . . ?
C41B Ru1 C41A O1A -1(11) . . . . ?
N1 Ru1 C41A O1A -4(9) . . . . ?
P1 Ru1 C41A O1A 87(9) . . . . ?
S1 Ru1 C41A O1A -85(9) . . . . ?
P2 Ru1 C41A O1A -174(9) . . . . ?
Cl1A Ru1 C41A O1A -14(11) . . . . ?
Cl1B Ru1 C41A O1A 18(7) . . . . ?
C41A Ru1 C41B O1B -53(25) . . . . ?
N1 Ru1 C41B O1B -51(23) . . . . ?
P1 Ru1 C41B O1B -141(23) . . . . ?
S1 Ru1 C41B O1B 31(23) . . . . ?
P2 Ru1 C41B O1B 119(23) . . . . ?
Cl1A Ru1 C41B O1B 25(12) . . . . ?
Cl1B Ru1 C41B O1B -61(24) . . . . ?
C41B Ru1 P1 C1 113.9(6) . . . . ?
C41A Ru1 P1 C1 -58.3(3) . . . . ?
N1 Ru1 P1 C1 28.07(13) . . . . ?
S1 Ru1 P1 C1 22.5(3) . . . . ?
P2 Ru1 P1 C1 -154.73(11) . . . . ?
Cl1A Ru1 P1 C1 113.41(12) . . . . ?
Cl1B Ru1 P1 C1 -53.27(14) . . . . ?
C41B Ru1 P1 C17 -128.4(6) . . . . ?
C41A Ru1 P1 C17 59.4(3) . . . . ?
N1 Ru1 P1 C17 145.77(14) . . . . ?
S1 Ru1 P1 C17 140.2(2) . . . . ?
P2 Ru1 P1 C17 -37.02(13) . . . . ?
Cl1A Ru1 P1 C17 -128.89(14) . . . . ?
Cl1B Ru1 P1 C17 64.43(16) . . . . ?
C41B Ru1 P1 C11 -1.3(6) . . . . ?
C41A Ru1 P1 C11 -173.4(3) . . . . ?
N1 Ru1 P1 C11 -87.08(13) . . . . ?
S1 Ru1 P1 C11 -92.7(2) . . . . ?
P2 Ru1 P1 C11 90.12(11) . . . . ?
Cl1A Ru1 P1 C11 -1.74(12) . . . . ?
Cl1B Ru1 P1 C11 -168.42(14) . . . . ?
C41B Ru1 P2 C29 177.7(5) . . . . ?
C41A Ru1 P2 C29 -3.3(3) . . . . ?
N1 Ru1 P2 C29 -108.3(4) . . . . ?
P1 Ru1 P2 C29 87.40(11) . . . . ?
S1 Ru1 P2 C29 -92.21(12) . . . . ?
Cl1A Ru1 P2 C29 179.58(13) . . . . ?
Cl1B Ru1 P2 C29 -2.24(14) . . . . ?
C41B Ru1 P2 C23 52.1(5) . . . . ?
C41A Ru1 P2 C23 -128.9(3) . . . . ?
N1 Ru1 P2 C23 126.2(4) . . . . ?
P1 Ru1 P2 C23 -38.14(12) . . . . ?
S1 Ru1 P2 C23 142.24(12) . . . . ?
Cl1A Ru1 P2 C23 54.04(13) . . . . ?
Cl1B Ru1 P2 C23 -127.79(14) . . . . ?
C41B Ru1 P2 C35 -65.6(5) . . . . ?
C41A Ru1 P2 C35 113.4(3) . . . . ?
N1 Ru1 P2 C35 8.4(4) . . . . ?
P1 Ru1 P2 C35 -155.90(12) . . . . ?
S1 Ru1 P2 C35 24.49(12) . . . . ?
Cl1A Ru1 P2 C35 -63.72(13) . . . . ?
Cl1B Ru1 P2 C35 114.46(14) . . . . ?
C41B Ru1 N1 C7 -102.4(6) . . . . ?
C41A Ru1 N1 C7 77.3(4) . . . . ?
P1 Ru1 N1 C7 -12.4(3) . . . . ?
S1 Ru1 N1 C7 166.8(3) . . . . ?
P2 Ru1 N1 C7 -176.9(3) . . . . ?
Cl1A Ru1 N1 C7 -104.2(3) . . . . ?
Cl1B Ru1 N1 C7 75.3(3) . . . . ?
C41B Ru1 N1 N2 79.3(5) . . . . ?
C41A Ru1 N1 N2 -101.1(3) . . . . ?
P1 Ru1 N1 N2 169.3(2) . . . . ?
S1 Ru1 N1 N2 -11.5(2) . . . . ?
P2 Ru1 N1 N2 4.8(5) . . . . ?
Cl1A Ru1 N1 N2 77.4(2) . . . . ?
Cl1B Ru1 N1 N2 -103.0(2) . . . . ?
C7 N1 N2 C8 -166.1(3) . . . . ?
Ru1 N1 N2 C8 12.5(4) . . . . ?
C10B C9B N3 C8 129.9(7) . . . . ?
C10B C9B N3 C9A 59.4(12) . . . . ?
C10A C9A N3 C8 175.7(5) . . . . ?
C10A C9A N3 C9B -62.0(13) . . . . ?
C17 P1 C1 C2 23.9(3) . . . . ?
C11 P1 C1 C2 -83.6(3) . . . . ?
Ru1 P1 C1 C2 152.3(2) . . . . ?
C17 P1 C1 C6 -163.3(3) . . . . ?
C11 P1 C1 C6 89.2(3) . . . . ?
Ru1 P1 C1 C6 -34.9(3) . . . . ?
C6 C1 C2 C3 -2.7(5) . . . . ?
P1 C1 C2 C3 170.3(3) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C2 C3 C4 C5 3.2(6) . . . . ?
C3 C4 C5 C6 -1.1(6) . . . . ?
C4 C5 C6 C1 -2.9(5) . . . . ?
C4 C5 C6 C7 173.8(3) . . . . ?
C2 C1 C6 C5 4.6(5) . . . . ?
P1 C1 C6 C5 -168.3(3) . . . . ?
C2 C1 C6 C7 -171.5(3) . . . . ?
P1 C1 C6 C7 15.6(5) . . . . ?
N2 N1 C7 C6 170.2(3) . . . . ?
Ru1 N1 C7 C6 -8.3(5) . . . . ?
C5 C6 C7 N1 -165.3(3) . . . . ?
C1 C6 C7 N1 11.0(6) . . . . ?
N1 N2 C8 N3 175.7(3) . . . . ?
N1 N2 C8 S1 -5.1(4) . . . . ?
C9B N3 C8 N2 -14.7(7) . . . . ?
C9A N3 C8 N2 7.1(6) . . . . ?
C9B N3 C8 S1 165.9(6) . . . . ?
C9A N3 C8 S1 -172.3(4) . . . . ?
Ru1 S1 C8 N2 -3.4(3) . . . . ?
Ru1 S1 C8 N3 175.9(3) . . . . ?
C1 P1 C11 C16 -176.8(3) . . . . ?
C17 P1 C11 C16 77.9(3) . . . . ?
Ru1 P1 C11 C16 -56.5(3) . . . . ?
C1 P1 C11 C12 0.4(3) . . . . ?
C17 P1 C11 C12 -104.9(3) . . . . ?
Ru1 P1 C11 C12 120.6(2) . . . . ?
C16 C11 C12 C13 0.4(5) . . . . ?
P1 C11 C12 C13 -176.8(2) . . . . ?
C11 C12 C13 C14 1.0(5) . . . . ?
C12 C13 C14 C15 -1.8(5) . . . . ?
C13 C14 C15 C16 1.2(5) . . . . ?
C14 C15 C16 C11 0.2(5) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
P1 C11 C16 C15 176.3(3) . . . . ?
C1 P1 C17 C18 -98.7(3) . . . . ?
C11 P1 C17 C18 6.5(3) . . . . ?
Ru1 P1 C17 C18 139.1(2) . . . . ?
C1 P1 C17 C22 83.1(3) . . . . ?
C11 P1 C17 C22 -171.7(3) . . . . ?
Ru1 P1 C17 C22 -39.2(3) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
P1 C17 C18 C19 -178.0(3) . . . . ?
C17 C18 C19 C20 0.9(5) . . . . ?
C18 C19 C20 C21 -2.5(6) . . . . ?
C19 C20 C21 C22 3.0(6) . . . . ?
C20 C21 C22 C17 -1.8(6) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
P1 C17 C22 C21 178.5(3) . . . . ?
C29 P2 C23 C28 135.1(3) . . . . ?
C35 P2 C23 C28 31.0(3) . . . . ?
Ru1 P2 C23 C28 -93.7(3) . . . . ?
C29 P2 C23 C24 -49.3(3) . . . . ?
C35 P2 C23 C24 -153.4(3) . . . . ?
Ru1 P2 C23 C24 81.9(3) . . . . ?
C28 C23 C24 C25 0.0(5) . . . . ?
P2 C23 C24 C25 -175.6(2) . . . . ?
C23 C24 C25 C26 -0.4(5) . . . . ?
C24 C25 C26 C27 0.2(5) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C24 C23 C28 C27 0.5(5) . . . . ?
P2 C23 C28 C27 176.2(3) . . . . ?
C23 P2 C29 C34 175.1(3) . . . . ?
C35 P2 C29 C34 -80.7(3) . . . . ?
Ru1 P2 C29 C34 43.3(3) . . . . ?
C23 P2 C29 C30 -9.1(3) . . . . ?
C35 P2 C29 C30 95.2(3) . . . . ?
Ru1 P2 C29 C30 -140.8(3) . . . . ?
C34 C29 C30 C31 -2.9(5) . . . . ?
P2 C29 C30 C31 -178.7(3) . . . . ?
C29 C30 C31 C32 0.0(6) . . . . ?
C30 C31 C32 C33 2.9(6) . . . . ?
C31 C32 C33 C34 -2.9(6) . . . . ?
C32 C33 C34 C29 0.0(6) . . . . ?
C30 C29 C34 C33 2.9(5) . . . . ?
P2 C29 C34 C33 179.0(3) . . . . ?
C29 P2 C35 C36 -14.0(3) . . . . ?
C23 P2 C35 C36 93.4(3) . . . . ?
Ru1 P2 C35 C36 -139.6(2) . . . . ?
C29 P2 C35 C40 170.4(3) . . . . ?
C23 P2 C35 C40 -82.2(3) . . . . ?
Ru1 P2 C35 C40 44.8(3) . . . . ?
C40 C35 C36 C37 -0.9(5) . . . . ?
P2 C35 C36 C37 -176.5(3) . . . . ?
C35 C36 C37 C38 0.7(6) . . . . ?
C36 C37 C38 C39 0.2(6) . . . . ?
C37 C38 C39 C40 -0.8(6) . . . . ?
C38 C39 C40 C35 0.6(5) . . . . ?
C36 C35 C40 C39 0.2(5) . . . . ?
P2 C35 C40 C39 175.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.55
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rudmso
_database_code_depnum_ccdc_archive 'CCDC 1021258'
_audit_update_record             
;
2014-08-26 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_audit_creation_date             2014-04-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C44 H42 N6 P2 Ru S2'
_chemical_formula_sum            'C44 H42 N6 P2 Ru S2'
_chemical_formula_weight         881.97
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, -z'
4 '-x, y, -z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, -z'
8 '-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   11.080(2)
_cell_length_b                   22.178(4)
_cell_length_c                   16.849(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4140.2(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20162
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.4694
_cell_measurement_theta_min      3.0293
_exptl_absorpt_coefficient_mu    0.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24015
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.04
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.0328
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_orient_matrix_UB_11      -0.0436122848
_diffrn_orient_matrix_UB_12      -0.0146331145
_diffrn_orient_matrix_UB_13      -0.0240502304
_diffrn_orient_matrix_UB_21      0.0465712695
_diffrn_orient_matrix_UB_22      -0.0106159474
_diffrn_orient_matrix_UB_23      -0.0252877618
_diffrn_orient_matrix_UB_31      0.0054375508
_diffrn_orient_matrix_UB_32      -0.0263660621
_diffrn_orient_matrix_UB_33      0.0235555757
_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                3528
_reflns_number_total             3654
_reflns_odcompleteness_completeness 94.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     34.50
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.29 (release 10-06-2008 CrysAlis171 .NET)
(compiled Jun 10 2008,16:49:55)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXH-1997 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.096
_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)+(0.0325P)²+8.1386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0795
_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 C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16), C22(H22), C21(H21), C20(H20), C19(H19), C18(H18)
2.c Fitted hexagon refined as free rotating group:
 C17(C22,C21,C20,C19,C18)
2.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ru1 Ru -0.43186(3) 0.0000 0.0000 0.03621(11) Uani 1 d . . 2 S T P
S1 S -0.59044(11) 0.07106(7) -0.02045(7) 0.0778(4) Uani 1 d . . 1 . . .
P1 P -0.29532(9) 0.07419(4) -0.03338(6) 0.0382(2) Uani 1 d . . 1 . . .
N1 N -0.4426(3) -0.03239(14) -0.11451(16) 0.0424(7) Uani 1 d . . 1 . . .
N2 N -0.5112(3) -0.08382(17) -0.1306(2) 0.0542(9) Uani 1 d . . 1 . . .
N3 N -0.6469(4) -0.1531(2) -0.0861(3) 0.0801(13) Uani 1 d . . 1 . . .
H3 H -0.6977 -0.1637 -0.0502 0.096 Uiso 1 calc . . 1 R . .
C1 C -0.5794(4) -0.1033(2) -0.0724(3) 0.0582(11) Uani 1 d . . 1 . . .
C2 C -0.3913(3) -0.0140(2) -0.1794(2) 0.0513(12) Uani 1 d . . 1 . . .
H2 H -0.4070 -0.0376 -0.2239 0.062 Uiso 1 calc . . 1 R . .
C3 C -0.3130(4) 0.0376(2) -0.1940(2) 0.0565(11) Uani 1 d . . 1 . . .
C4 C -0.2625(3) 0.0781(2) -0.1395(2) 0.0472(9) Uani 1 d . . 1 . . .
C5 C -0.1908(4) 0.1251(2) -0.1672(3) 0.0630(12) Uani 1 d . . 1 . . .
H5 H -0.1582 0.1524 -0.1311 0.076 Uiso 1 calc . . 1 R . .
C6 C -0.1670(5) 0.1321(3) -0.2473(4) 0.0890(19) Uani 1 d . . 1 . . .
H6 H -0.1168 0.1631 -0.2646 0.107 Uiso 1 calc . . 1 R . .
C7 C -0.2171(5) 0.0936(4) -0.3008(3) 0.109(3) Uani 1 d . . 1 . . .
H7 H -0.2032 0.0990 -0.3548 0.130 Uiso 1 calc . . 1 R . .
C8 C -0.2880(5) 0.0470(3) -0.2753(3) 0.0862(18) Uani 1 d . . 1 . . .
H8 H -0.3207 0.0207 -0.3126 0.103 Uiso 1 calc . . 1 R . .
C9 C -0.6394(6) -0.1893(3) -0.1567(5) 0.107(2) Uani 1 d . . 1 . . .
H9A H -0.5595 -0.1845 -0.1795 0.129 Uiso 1 calc . . 1 R . .
H9B H -0.6482 -0.2314 -0.1419 0.129 Uiso 1 calc . . 1 R . .
C10 C -0.7211(11) -0.1765(5) -0.2123(5) 0.175(5) Uani 1 d . . 1 . . .
H10A H -0.7284 -0.2100 -0.2481 0.262 Uiso 1 calc . . 1 GR . .
H10B H -0.6960 -0.1413 -0.2412 0.262 Uiso 1 calc . . 1 GR . .
H10C H -0.7977 -0.1689 -0.1876 0.262 Uiso 1 calc . . 1 GR . .
C11 C -0.1460(4) 0.07356(17) 0.0140(2) 0.0525(11) Uani 1 d . . 1 . . .
C12 C -0.1436(6) 0.0733(3) 0.0958(3) 0.109(3) Uani 1 d . . 1 . . .
H12 H -0.2157 0.0742 0.1240 0.131 Uiso 1 calc . . 1 R . .
C13 C -0.0360(9) 0.0718(4) 0.1361(4) 0.171(5) Uani 1 d . . 1 . . .
H13 H -0.0365 0.0720 0.1913 0.206 Uiso 1 calc . . 1 R . .
C14 C 0.0696(8) 0.0702(4) 0.0974(6) 0.162(5) Uani 1 d . . 1 . . .
H14 H 0.1417 0.0695 0.1256 0.195 Uiso 1 calc . . 1 R . .
C15 C 0.0707(5) 0.0697(2) 0.0179(4) 0.104(2) Uani 1 d . . 1 . . .
H15 H 0.1439 0.0682 -0.0090 0.124 Uiso 1 calc . . 1 R . .
C16 C -0.0376(4) 0.07141(17) -0.0251(3) 0.0664(14) Uani 1 d . . 1 . . .
H16 H -0.0359 0.0711 -0.0803 0.080 Uiso 1 calc . . 1 R . .
C17 C -0.3407(4) 0.15336(12) -0.0183(3) 0.091(2) Uani 1 d . . 1 . . .
C22 C -0.3033(5) 0.18686(19) 0.0469(3) 0.149(4) Uani 1 d . . 1 G . .
H22 H -0.2509 0.1700 0.0839 0.179 Uiso 1 calc . . 1 R . .
C21 C -0.3443(6) 0.24560(18) 0.0570(4) 0.293(12) Uani 1 d . . 1 G . .
H21 H -0.3193 0.2680 0.1006 0.352 Uiso 1 calc . . 1 R . .
C20 C -0.4227(7) 0.27084(15) 0.0018(5) 0.317(13) Uani 1 d . . 1 G . .
H20 H -0.4501 0.3101 0.0085 0.381 Uiso 1 calc . . 1 R . .
C19 C -0.4601(5) 0.2373(2) -0.0635(4) 0.172(5) Uani 1 d . . 1 G . .
H19 H -0.5125 0.2542 -0.1004 0.361 Uiso 1 calc . . 1 R . .
C18 C -0.4191(4) 0.1786(2) -0.0735(3) 0.172(5) Uani 1 d . . 1 G . .
H18 H -0.4441 0.1562 -0.1172 0.206 Uiso 1 calc . . 1 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 S1 2.3854(12) . ?
Ru1 S1 2.3854(12) 3 ?
Ru1 P1 2.3048(10) . ?
Ru1 P1 2.3047(10) 3 ?
Ru1 N1 2.062(3) 3 ?
Ru1 N1 2.062(3) . ?
S1 C1 1.724(4) 3 ?
P1 C4 1.827(4) . ?
P1 C11 1.837(4) . ?
P1 C17 1.844(3) . ?
N1 N2 1.398(5) . ?
N1 C2 1.299(5) . ?
N2 C1 1.311(6) . ?
N3 H3 0.8600 . ?
N3 C1 1.354(6) . ?
N3 C9 1.439(8) . ?
C1 S1 1.724(4) 3 ?
C2 H2 0.9300 . ?
C2 C3 1.456(6) . ?
C3 C4 1.402(6) . ?
C3 C8 1.413(6) . ?
C4 C5 1.391(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(9) . ?
C7 H7 0.9300 . ?
C7 C8 1.368(9) . ?
C8 H8 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.333(11) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.378(7) . ?
C11 C16 1.371(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.372(10) . ?
C13 H13 0.9300 . ?
C13 C14 1.340(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.340(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.403(6) . ?
C16 H16 0.9300 . ?
C17 C22 1.3900 . ?
C17 C18 1.3900 . ?
C22 H22 0.9300 . ?
C22 C21 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 . ?

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 S1 85.11(8) 3 . ?
P1 Ru1 S1 88.66(5) . . ?
P1 Ru1 S1 88.66(5) 3 3 ?
P1 Ru1 S1 172.06(5) . 3 ?
P1 Ru1 S1 172.06(5) 3 . ?
P1 Ru1 P1 97.95(5) 3 . ?
N1 Ru1 S1 82.10(9) . 3 ?
N1 Ru1 S1 93.02(9) . . ?
N1 Ru1 S1 93.01(9) 3 3 ?
N1 Ru1 S1 82.10(9) 3 . ?
N1 Ru1 P1 93.34(9) . . ?
N1 Ru1 P1 91.00(9) . 3 ?
N1 Ru1 P1 93.34(9) 3 3 ?
N1 Ru1 P1 91.00(9) 3 . ?
N1 Ru1 N1 173.40(17) 3 . ?
C1 S1 Ru1 95.18(16) 3 . ?
C4 P1 Ru1 113.81(15) . . ?
C4 P1 C11 104.28(19) . . ?
C4 P1 C17 98.25(19) . . ?
C11 P1 Ru1 118.65(12) . . ?
C11 P1 C17 101.1(2) . . ?
C17 P1 Ru1 117.85(13) . . ?
N2 N1 Ru1 119.8(2) . . ?
C2 N1 Ru1 130.8(3) . . ?
C2 N1 N2 109.3(3) . . ?
C1 N2 N1 115.9(3) . . ?
C1 N3 H3 117.8 . . ?
C1 N3 C9 124.4(5) . . ?
C9 N3 H3 117.8 . . ?
N2 C1 S1 125.7(3) . 3 ?
N2 C1 N3 117.3(4) . . ?
N3 C1 S1 117.0(4) . 3 ?
N1 C2 H2 114.7 . . ?
N1 C2 C3 130.5(4) . . ?
C3 C2 H2 114.8 . . ?
C4 C3 C2 129.2(4) . . ?
C4 C3 C8 117.5(5) . . ?
C8 C3 C2 113.3(4) . . ?
C3 C4 P1 122.1(3) . . ?
C5 C4 P1 118.5(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(5) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.1 . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.1 . . ?
C7 C8 C3 121.9(6) . . ?
C7 C8 H8 119.1 . . ?
N3 C9 H9A 108.5 . . ?
N3 C9 H9B 108.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 N3 114.9(7) . . ?
C10 C9 H9A 108.5 . . ?
C10 C9 H9B 108.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 P1 116.9(4) . . ?
C16 C11 P1 125.4(3) . . ?
C16 C11 C12 117.6(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 C11 120.8(7) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.3(7) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(7) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 120.1(5) . . ?
C11 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C22 C17 P1 122.4(2) . . ?
C22 C17 C18 120.0 . . ?
C18 C17 P1 117.5(2) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 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 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?

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

data_ruh2p4
_database_code_depnum_ccdc_archive 'CCDC 1021259'
_audit_update_record             
;
2014-08-26 deposited with the CCDC.
2015-01-09 downloaded from the CCDC.
;
_audit_creation_date             2014-08-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H52 N3 O P3 Ru S'
_chemical_formula_sum            'C59 H52 N3 O P3 Ru S'
_chemical_formula_weight         1045.07
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 P2 N3 S1 O1 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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4861(4)
_cell_length_b                   13.3046(5)
_cell_length_c                   21.9391(9)
_cell_angle_alpha                86.469(3)
_cell_angle_beta                 79.675(3)
_cell_angle_gamma                71.360(3)
_cell_volume                     2581.15(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.8100
_cell_measurement_theta_min      3.7580
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23377
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         3.368
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4015
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -77.00  -32.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -       10.3715  179.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  2 omega  -77.00  -32.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -       10.3715  179.0000   60.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega   60.00   96.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -       10.3715 -179.0000   60.0000 36

#__ type_ start__ end____ width___ exp.time_
  4 omega   66.00   91.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -       10.3715 -179.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  5 omega  -86.00   -2.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -      -11.3871  -38.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega  -96.00  -51.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -      -11.3871 -179.0000  -30.0000 45

#__ type_ start__ end____ width___ exp.time_
  7 omega  -94.00   38.00   1.0000   26.7550
omega____ theta____ kappa____ phi______ frames
    -      -11.3871    0.0000  -90.0000 132
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0672207000
_diffrn_orient_matrix_UB_12      0.0429573000
_diffrn_orient_matrix_UB_13      -0.0007361000
_diffrn_orient_matrix_UB_21      0.0377605000
_diffrn_orient_matrix_UB_22      0.0228492000
_diffrn_orient_matrix_UB_23      -0.0251421000
_diffrn_orient_matrix_UB_31      -0.0215642000
_diffrn_orient_matrix_UB_32      -0.0282534000
_diffrn_orient_matrix_UB_33      -0.0211495000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6453
_reflns_number_total             9123
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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    ?
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9123
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1164
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H57)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=1-FVAR(1)
 Sof(H57A)=Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23),
  C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C57(H57A), C57(H57), C58(H58), C59(H59),
 C55A(H55A), C56A(H56A), C55(H55), C56(H56)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.82670(3) 0.84177(2) 0.69569(2) 0.03858(11) Uani 1 1 d . . . . .
H H 0.885(4) 0.744(3) 0.7593(16) 0.072(12) Uiso 1 1 d . . . . .
S1 S 0.68405(11) 0.95871(8) 0.61527(4) 0.0495(2) Uani 1 1 d . . . . .
P1 P 0.92631(10) 0.70338(7) 0.62200(4) 0.0414(2) Uani 1 1 d . . . . .
P2 P 0.73535(14) 0.58152(14) 0.86777(6) 0.0936(5) Uani 1 1 d . . . . .
P3 P 0.71590(12) 0.97190(8) 0.77308(4) 0.0474(2) Uani 1 1 d . . . . .
O1 O 1.1322(3) 0.8597(2) 0.69242(14) 0.0719(8) Uani 1 1 d . . . . .
N1 N 0.6076(3) 0.8320(2) 0.69446(12) 0.0366(6) Uani 1 1 d . . . . .
N2 N 0.5131(3) 0.7808(2) 0.72684(12) 0.0410(7) Uani 1 1 d . . . . .
N3 N 0.4266(3) 0.9054(3) 0.63098(13) 0.0536(8) Uani 1 1 d . . . . .
H3 H 0.3678 0.8747 0.6532 0.064 Uiso 1 1 calc R . . . .
C1 C 1.0148(4) 0.8548(3) 0.69326(16) 0.0464(9) Uani 1 1 d . . . . .
C2 C 0.5574(4) 0.8940(3) 0.64839(15) 0.0414(8) Uani 1 1 d . . . . .
C3 C 0.3743(5) 0.9654(4) 0.57749(19) 0.0753(14) Uani 1 1 d . . . . .
H3A H 0.4576 0.9843 0.5526 0.090 Uiso 1 1 calc R . . . .
H3B H 0.3453 0.9201 0.5525 0.090 Uiso 1 1 calc R . . . .
C4 C 0.2491(9) 1.0606(5) 0.5918(3) 0.143(3) Uani 1 1 d . . . . .
H4A H 0.2175 1.0930 0.5541 0.215 Uiso 1 1 calc GR . . . .
H4B H 0.2792 1.1090 0.6132 0.215 Uiso 1 1 calc GR . . . .
H4C H 0.1669 1.0433 0.6176 0.215 Uiso 1 1 calc GR . . . .
C5 C 0.5637(4) 0.7231(3) 0.77148(15) 0.0454(9) Uani 1 1 d . . . . .
H5 H 0.6584 0.7193 0.7794 0.054 Uiso 1 1 calc R . . . .
C6 C 0.4780(4) 0.6630(3) 0.81048(16) 0.0499(9) Uani 1 1 d . . . . .
C7 C 0.3311(5) 0.6732(3) 0.80294(17) 0.0572(10) Uani 1 1 d . . . . .
H7 H 0.2886 0.7193 0.7728 0.069 Uiso 1 1 calc R . . . .
C8 C 0.2477(5) 0.6174(4) 0.83858(19) 0.0723(13) Uani 1 1 d . . . . .
H8 H 0.1490 0.6273 0.8333 0.087 Uiso 1 1 calc R . . . .
C9 C 0.3098(6) 0.5473(5) 0.8819(2) 0.0950(17) Uani 1 1 d . . . . .
H9 H 0.2552 0.5070 0.9052 0.114 Uiso 1 1 calc R . . . .
C10 C 0.4527(6) 0.5365(5) 0.8909(2) 0.111(2) Uani 1 1 d . . . . .
H10 H 0.4927 0.4896 0.9212 0.133 Uiso 1 1 calc R . . . .
C11 C 0.5408(5) 0.5931(4) 0.85649(19) 0.0712(13) Uani 1 1 d . . . . .
C12 C 0.7074(5) 0.6360(4) 0.9436(2) 0.0749(14) Uani 1 1 d . . . . .
C13 C 0.8339(6) 0.6189(4) 0.9729(3) 0.1016(19) Uani 1 1 d . . . . .
H13 H 0.9271 0.5748 0.9540 0.122 Uiso 1 1 calc R . . . .
C14 C 0.8242(8) 0.6652(6) 1.0281(4) 0.125(2) Uani 1 1 d . . . . .
H14 H 0.9101 0.6520 1.0460 0.150 Uiso 1 1 calc R . . . .
C15 C 0.6928(9) 0.7289(6) 1.0563(4) 0.127(2) Uani 1 1 d . . . . .
H15 H 0.6852 0.7638 1.0927 0.152 Uiso 1 1 calc R . . . .
C16 C 0.5688(8) 0.7408(7) 1.0292(4) 0.144(3) Uani 1 1 d . . . . .
H16 H 0.4752 0.7823 1.0493 0.173 Uiso 1 1 calc R . . . .
C17 C 0.5755(7) 0.6951(6) 0.9743(3) 0.114(2) Uani 1 1 d . . . . .
H17 H 0.4876 0.7052 0.9582 0.136 Uiso 1 1 calc R . . . .
C18 C 0.8103(6) 0.4423(5) 0.8832(3) 0.100(2) Uani 1 1 d . . . . .
C19 C 0.9134(11) 0.3844(9) 0.8350(3) 0.226(6) Uani 1 1 d . . . . .
H19 H 0.9424 0.4172 0.7984 0.271 Uiso 1 1 calc R . . . .
C20 C 0.9710(17) 0.2770(11) 0.8432(6) 0.288(10) Uani 1 1 d . . . . .
H20 H 1.0398 0.2378 0.8108 0.346 Uiso 1 1 calc R . . . .
C21 C 0.9342(17) 0.2234(7) 0.8958(7) 0.255(9) Uani 1 1 d . . . . .
H21 H 0.9735 0.1500 0.8985 0.305 Uiso 1 1 calc R . . . .
C22 C 0.8386(9) 0.2814(6) 0.9438(5) 0.152(4) Uani 1 1 d . . . . .
H22 H 0.8138 0.2483 0.9809 0.182 Uiso 1 1 calc R . . . .
C23 C 0.7773(6) 0.3915(4) 0.9373(3) 0.0926(17) Uani 1 1 d . . . . .
H23 H 0.7125 0.4309 0.9705 0.111 Uiso 1 1 calc R . . . .
C24 C 1.0454(4) 0.5751(3) 0.64642(18) 0.0515(9) Uani 1 1 d . . . . .
C25 C 1.1426(6) 0.5717(4) 0.6863(2) 0.0765(14) Uani 1 1 d . . . . .
H25 H 1.1410 0.6345 0.7032 0.092 Uiso 1 1 calc R . . . .
C26 C 1.2425(7) 0.4776(4) 0.7019(3) 0.106(2) Uani 1 1 d . . . . .
H26 H 1.3096 0.4779 0.7280 0.128 Uiso 1 1 calc R . . . .
C27 C 1.2441(8) 0.3850(5) 0.6797(3) 0.108(2) Uani 1 1 d . . . . .
H27 H 1.3106 0.3215 0.6912 0.129 Uiso 1 1 calc R . . . .
C28 C 1.1477(7) 0.3843(4) 0.6403(3) 0.0948(17) Uani 1 1 d . . . . .
H28 H 1.1481 0.3204 0.6251 0.114 Uiso 1 1 calc R . . . .
C29 C 1.0496(5) 0.4790(3) 0.6229(2) 0.0709(12) Uani 1 1 d . . . . .
H29 H 0.9860 0.4786 0.5954 0.085 Uiso 1 1 calc R . . . .
C30 C 1.0476(4) 0.7302(3) 0.55195(16) 0.0466(9) Uani 1 1 d . . . . .
C31 C 1.1310(6) 0.6521(4) 0.5092(2) 0.0715(13) Uani 1 1 d . . . . .
H31 H 1.1265 0.5834 0.5158 0.086 Uiso 1 1 calc R . . . .
C32 C 1.2204(6) 0.6749(4) 0.4573(2) 0.0864(16) Uani 1 1 d . . . . .
H32 H 1.2748 0.6218 0.4287 0.104 Uiso 1 1 calc R . . . .
C33 C 1.2303(5) 0.7757(4) 0.44719(19) 0.0731(13) Uani 1 1 d . . . . .
H33 H 1.2923 0.7903 0.4122 0.088 Uiso 1 1 calc R . . . .
C34 C 1.1493(5) 0.8538(4) 0.48830(17) 0.0597(11) Uani 1 1 d . . . . .
H34 H 1.1546 0.9222 0.4811 0.072 Uiso 1 1 calc R . . . .
C35 C 1.0595(4) 0.8320(3) 0.54056(17) 0.0512(9) Uani 1 1 d . . . . .
H35 H 1.0057 0.8858 0.5688 0.061 Uiso 1 1 calc R . . . .
C36 C 0.7807(4) 0.6686(3) 0.59182(19) 0.0529(10) Uani 1 1 d . . . . .
C37 C 0.7399(5) 0.7059(4) 0.5354(2) 0.0746(13) Uani 1 1 d . . . . .
H37 H 0.7942 0.7433 0.5092 0.090 Uiso 1 1 calc R . . . .
C38 C 0.6167(7) 0.6872(5) 0.5180(3) 0.1033(19) Uani 1 1 d . . . . .
H38 H 0.5897 0.7119 0.4798 0.124 Uiso 1 1 calc R . . . .
C39 C 0.5351(7) 0.6335(6) 0.5556(4) 0.111(2) Uani 1 1 d . . . . .
H39 H 0.4514 0.6235 0.5436 0.133 Uiso 1 1 calc R . . . .
C40 C 0.5754(6) 0.5944(5) 0.6107(3) 0.0947(18) Uani 1 1 d . . . . .
H40 H 0.5208 0.5561 0.6358 0.114 Uiso 1 1 calc R . . . .
C41 C 0.6984(5) 0.6115(3) 0.6298(2) 0.0664(12) Uani 1 1 d . . . . .
H41 H 0.7255 0.5850 0.6677 0.080 Uiso 1 1 calc R . . . .
C42 C 0.5165(5) 0.9875(3) 0.79986(19) 0.0616(11) Uani 1 1 d . . . . .
C43 C 0.4692(6) 0.9344(4) 0.8518(2) 0.0854(15) Uani 1 1 d . . . . .
H43 H 0.5381 0.8981 0.8771 0.103 Uiso 1 1 calc R . . . .
C44 C 0.3219(7) 0.9344(6) 0.8665(3) 0.114(2) Uani 1 1 d . . . . .
H44 H 0.2918 0.8986 0.9016 0.137 Uiso 1 1 calc R . . . .
C45 C 0.2211(7) 0.9864(6) 0.8298(3) 0.114(2) Uani 1 1 d . . . . .
H45 H 0.1216 0.9866 0.8401 0.137 Uiso 1 1 calc R . . . .
C46 C 0.2637(6) 1.0390(5) 0.7775(3) 0.1001(18) Uani 1 1 d . . . . .
H46 H 0.1940 1.0736 0.7521 0.120 Uiso 1 1 calc R . . . .
C47 C 0.4108(5) 1.0400(4) 0.7630(2) 0.0709(12) Uani 1 1 d . . . . .
H47 H 0.4395 1.0765 0.7279 0.085 Uiso 1 1 calc R . . . .
C48 C 0.7177(5) 1.1078(3) 0.75331(19) 0.0570(11) Uani 1 1 d . . . . .
C49 C 0.6037(6) 1.1968(4) 0.7796(2) 0.0820(14) Uani 1 1 d . . . . .
H49 H 0.5205 1.1887 0.8067 0.098 Uiso 1 1 calc R . . . .
C50 C 0.6149(9) 1.2977(4) 0.7651(3) 0.107(2) Uani 1 1 d . . . . .
H50 H 0.5397 1.3569 0.7832 0.128 Uiso 1 1 calc R . . . .
C51 C 0.7335(11) 1.3099(5) 0.7253(3) 0.117(3) Uani 1 1 d . . . . .
H51 H 0.7391 1.3777 0.7154 0.140 Uiso 1 1 calc R . . . .
C52 C 0.8459(9) 1.2233(5) 0.6994(2) 0.1008(19) Uani 1 1 d . . . . .
H52 H 0.9286 1.2322 0.6723 0.121 Uiso 1 1 calc R . . . .
C53 C 0.8371(6) 1.1226(4) 0.7133(2) 0.0732(13) Uani 1 1 d . . . . .
H53 H 0.9136 1.0641 0.6950 0.088 Uiso 1 1 calc R . . . .
C54 C 0.7893(5) 0.9504(3) 0.84658(18) 0.0582(11) Uani 1 1 d . . . . .
C57 C 0.8867(8) 0.9169(5) 0.9602(2) 0.0906(17) Uani 1 1 d . . . . .
H57A H 0.8900 0.9000 1.0018 0.109 Uiso 0.46(2) 1 calc R . P A 2
H57 H 0.9384 0.9160 0.9925 0.109 Uiso 0.54(2) 1 calc R . P A 1
C58 C 0.9462(7) 0.8474(6) 0.9145(2) 0.115(2) Uani 1 1 d . . . . .
H58 H 1.0219 0.7852 0.9211 0.138 Uiso 1 1 calc R . . . .
C59 C 0.8999(6) 0.8639(4) 0.85749(19) 0.0804(14) Uani 1 1 d . . . . .
H59 H 0.9467 0.8140 0.8263 0.096 Uiso 1 1 calc R . . . .
C55A C 0.685(2) 1.0103(8) 0.9023(6) 0.074(4) Uani 0.54(2) 1 d . . P A 1
H55A H 0.5896 1.0556 0.8987 0.089 Uiso 0.54(2) 1 calc R . P A 1
C56A C 0.735(2) 0.9965(9) 0.9588(6) 0.082(4) Uani 0.54(2) 1 d . . P A 1
H56A H 0.6779 1.0346 0.9938 0.098 Uiso 0.54(2) 1 calc R . P A 1
C55 C 0.7764(19) 1.0315(9) 0.8834(5) 0.056(4) Uani 0.46(2) 1 d . . P A 2
H55 H 0.7358 1.1013 0.8709 0.067 Uiso 0.46(2) 1 calc R . P A 2
C56 C 0.824(2) 1.0096(12) 0.9402(6) 0.070(4) Uani 0.46(2) 1 d . . P A 2
H56 H 0.8102 1.0667 0.9656 0.083 Uiso 0.46(2) 1 calc R . P A 2


_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 H 1.88(4) . ?
Ru1 S1 2.5567(10) . ?
Ru1 P1 2.3672(9) . ?
Ru1 P3 2.3547(10) . ?
Ru1 N1 2.128(2) . ?
Ru1 C1 1.838(4) . ?
S1 C2 1.728(3) . ?
P1 C24 1.830(4) . ?
P1 C30 1.836(4) . ?
P1 C36 1.826(4) . ?
P2 C11 1.863(4) . ?
P2 C12 1.798(6) . ?
P2 C18 1.794(7) . ?
P3 C42 1.825(4) . ?
P3 C48 1.838(4) . ?
P3 C54 1.840(4) . ?
O1 C1 1.133(4) . ?
N1 N2 1.369(4) . ?
N1 C2 1.322(4) . ?
N2 C5 1.273(4) . ?
N3 H3 0.8600 . ?
N3 C2 1.323(4) . ?
N3 C3 1.449(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.438(8) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C6 1.454(5) . ?
C6 C7 1.395(5) . ?
C6 C11 1.409(5) . ?
C7 H7 0.9300 . ?
C7 C8 1.367(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.365(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.365(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(6) . ?
C12 C13 1.410(7) . ?
C12 C17 1.330(7) . ?
C13 H13 0.9300 . ?
C13 C14 1.366(8) . ?
C14 H14 0.9300 . ?
C14 C15 1.330(9) . ?
C15 H15 0.9300 . ?
C15 C16 1.371(9) . ?
C16 H16 0.9300 . ?
C16 C17 1.365(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(9) . ?
C18 C23 1.366(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(15) . ?
C20 H20 0.9300 . ?
C20 C21 1.37(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.356(15) . ?
C22 H22 0.9300 . ?
C22 C23 1.402(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(5) . ?
C24 C29 1.393(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.373(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.347(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.370(7) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(5) . ?
C30 C35 1.398(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(6) . ?
C32 H32 0.9300 . ?
C32 C33 1.376(7) . ?
C33 H33 0.9300 . ?
C33 C34 1.356(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.380(6) . ?
C36 C41 1.396(6) . ?
C37 H37 0.9300 . ?
C37 C38 1.389(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.357(9) . ?
C39 H39 0.9300 . ?
C39 C40 1.356(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.396(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.385(6) . ?
C42 C47 1.387(6) . ?
C43 H43 0.9300 . ?
C43 C44 1.376(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.351(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.373(9) . ?
C46 H46 0.9300 . ?
C46 C47 1.379(7) . ?
C47 H47 0.9300 . ?
C48 C49 1.395(6) . ?
C48 C53 1.363(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.393(8) . ?
C50 H50 0.9300 . ?
C50 C51 1.342(9) . ?
C51 H51 0.9300 . ?
C51 C52 1.366(9) . ?
C52 H52 0.9300 . ?
C52 C53 1.382(6) . ?
C53 H53 0.9300 . ?
C54 C59 1.329(6) . ?
C54 C55A 1.512(14) . ?
C54 C55 1.349(11) . ?
C57 H57A 0.9300 . ?
C57 H57 0.9300 . ?
C57 C58 1.324(7) . ?
C57 C56A 1.490(18) . ?
C57 C56 1.274(15) . ?
C58 H58 0.9300 . ?
C58 C59 1.381(6) . ?
C59 H59 0.9300 . ?
C55A H55A 0.9300 . ?
C55A C56A 1.387(13) . ?
C56A H56A 0.9300 . ?
C55 H55 0.9300 . ?
C55 C56 1.385(14) . ?
C56 H56 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
S1 Ru1 H 164.6(12) . . ?
P1 Ru1 H 90.0(11) . . ?
P1 Ru1 S1 88.92(3) . . ?
P3 Ru1 H 87.6(11) . . ?
P3 Ru1 S1 92.44(3) . . ?
P3 Ru1 P1 175.59(4) . . ?
N1 Ru1 H 100.2(12) . . ?
N1 Ru1 S1 64.34(7) . . ?
N1 Ru1 P1 88.68(8) . . ?
N1 Ru1 P3 88.13(8) . . ?
C1 Ru1 H 82.7(12) . . ?
C1 Ru1 S1 112.70(11) . . ?
C1 Ru1 P1 91.09(11) . . ?
C1 Ru1 P3 92.26(11) . . ?
C1 Ru1 N1 177.03(13) . . ?
C2 S1 Ru1 78.86(12) . . ?
C24 P1 Ru1 118.04(12) . . ?
C24 P1 C30 101.31(17) . . ?
C30 P1 Ru1 115.79(12) . . ?
C36 P1 Ru1 113.17(13) . . ?
C36 P1 C24 102.96(18) . . ?
C36 P1 C30 103.63(17) . . ?
C12 P2 C11 103.6(2) . . ?
C18 P2 C11 101.5(3) . . ?
C18 P2 C12 101.2(2) . . ?
C42 P3 Ru1 112.23(13) . . ?
C42 P3 C48 103.7(2) . . ?
C42 P3 C54 101.6(2) . . ?
C48 P3 Ru1 117.64(14) . . ?
C48 P3 C54 101.35(17) . . ?
C54 P3 Ru1 118.13(14) . . ?
N2 N1 Ru1 137.8(2) . . ?
C2 N1 Ru1 105.9(2) . . ?
C2 N1 N2 116.4(3) . . ?
C5 N2 N1 114.9(3) . . ?
C2 N3 H3 117.3 . . ?
C2 N3 C3 125.3(3) . . ?
C3 N3 H3 117.3 . . ?
O1 C1 Ru1 177.9(4) . . ?
N1 C2 S1 110.8(2) . . ?
N1 C2 N3 124.1(3) . . ?
N3 C2 S1 125.1(3) . . ?
N3 C3 H3A 108.6 . . ?
N3 C3 H3B 108.6 . . ?
H3A C3 H3B 107.5 . . ?
C4 C3 N3 114.8(4) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5 119.0 . . ?
N2 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C7 C6 C5 120.5(3) . . ?
C7 C6 C11 118.4(4) . . ?
C11 C6 C5 121.1(3) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 C6 122.0(4) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 H8 120.1 . . ?
C9 C8 C7 119.7(4) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 118.7 . . ?
C9 C10 C11 122.6(4) . . ?
C11 C10 H10 118.7 . . ?
C6 C11 P2 118.4(3) . . ?
C10 C11 P2 123.9(3) . . ?
C10 C11 C6 117.6(4) . . ?
C13 C12 P2 118.7(4) . . ?
C17 C12 P2 124.9(4) . . ?
C17 C12 C13 116.4(6) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(6) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(6) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 121.5 . . ?
C14 C15 C16 117.0(7) . . ?
C16 C15 H15 121.5 . . ?
C15 C16 H16 118.2 . . ?
C17 C16 C15 123.5(7) . . ?
C17 C16 H16 118.2 . . ?
C12 C17 C16 120.2(6) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 P2 114.8(7) . . ?
C23 C18 P2 126.1(4) . . ?
C23 C18 C19 119.1(7) . . ?
C18 C19 H19 121.2 . . ?
C20 C19 C18 117.5(11) . . ?
C20 C19 H19 121.2 . . ?
C19 C20 H20 117.8 . . ?
C21 C20 C19 124.5(11) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 H21 121.2 . . ?
C22 C21 C20 117.6(9) . . ?
C22 C21 H21 121.2 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(10) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 121.6(7) . . ?
C18 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 P1 119.7(3) . . ?
C25 C24 C29 117.4(4) . . ?
C29 C24 P1 122.8(3) . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(4) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 H26 119.7 . . ?
C27 C26 C25 120.6(5) . . ?
C27 C26 H26 119.7 . . ?
C26 C27 H27 120.0 . . ?
C26 C27 C28 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.8(5) . . ?
C29 C28 H28 120.1 . . ?
C24 C29 H29 119.7 . . ?
C28 C29 C24 120.7(4) . . ?
C28 C29 H29 119.7 . . ?
C31 C30 P1 122.3(3) . . ?
C31 C30 C35 117.5(4) . . ?
C35 C30 P1 120.2(3) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.8(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 119.9 . . ?
C33 C34 C35 120.2(4) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(4) . . ?
C34 C35 H35 119.5 . . ?
C37 C36 P1 121.9(3) . . ?
C37 C36 C41 119.1(4) . . ?
C41 C36 P1 118.7(3) . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(5) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.3 . . ?
C39 C38 C37 121.4(6) . . ?
C39 C38 H38 119.3 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 120.1(5) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 119.7(5) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 P3 121.6(4) . . ?
C43 C42 C47 117.8(4) . . ?
C47 C42 P3 119.9(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 C42 121.1(5) . . ?
C44 C43 H43 119.4 . . ?
C43 C44 H44 120.1 . . ?
C45 C44 C43 119.9(6) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.5 . . ?
C44 C45 C46 120.9(6) . . ?
C46 C45 H45 119.5 . . ?
C45 C46 H46 120.3 . . ?
C45 C46 C47 119.4(6) . . ?
C47 C46 H46 120.3 . . ?
C42 C47 H47 119.5 . . ?
C46 C47 C42 120.9(5) . . ?
C46 C47 H47 119.5 . . ?
C49 C48 P3 122.3(4) . . ?
C53 C48 P3 119.1(3) . . ?
C53 C48 C49 118.6(4) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 C48 119.7(6) . . ?
C50 C49 H49 120.2 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(6) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 119.9 . . ?
C50 C51 C52 120.3(6) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(6) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 120.8(5) . . ?
C48 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C59 C54 P3 122.3(3) . . ?
C59 C54 C55A 117.1(5) . . ?
C59 C54 C55 111.7(6) . . ?
C55A C54 P3 116.7(5) . . ?
C55 C54 P3 122.1(5) . . ?
C58 C57 H57A 124.1 . . ?
C58 C57 H57 120.6 . . ?
C58 C57 C56A 118.9(6) . . ?
C56A C57 H57 120.6 . . ?
C56 C57 H57A 124.1 . . ?
C56 C57 C58 111.9(7) . . ?
C57 C58 H58 118.8 . . ?
C57 C58 C59 122.4(6) . . ?
C59 C58 H58 118.8 . . ?
C54 C59 C58 120.8(5) . . ?
C54 C59 H59 119.6 . . ?
C58 C59 H59 119.6 . . ?
C54 C55A H55A 120.6 . . ?
C56A C55A C54 118.9(9) . . ?
C56A C55A H55A 120.6 . . ?
C57 C56A H56A 122.0 . . ?
C55A C56A C57 116.1(9) . . ?
C55A C56A H56A 122.0 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.3(10) . . ?
C56 C55 H55 120.4 . . ?
C57 C56 C55 124.7(10) . . ?
C57 C56 H56 117.7 . . ?
C55 C56 H56 117.7 . . ?

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
N3 H3 N2 0.86 2.35 2.676(4) 103.0 .
C3 H3A S1 0.97 2.67 3.166(4) 111.9 .
C5 H5 P2 0.93 2.62 3.073(4) 110.6 .

_olex2_submission_special_instructions 'No special instructions were received'
