# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_import
_database_code_depnum_ccdc_archive 'CCDC 1579679'
_audit_update_record             
;
2017-10-12 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H40 Cl2 O10 Os3 P2 S4'
_chemical_formula_sum            'C55 H40 Cl2 O10 Os3 P2 S4'
_chemical_formula_weight         1692.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -1.2165 7.6030 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n


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

_cell_length_a                   11.2208(5)
_cell_length_b                   20.4111(9)
_cell_length_c                   24.2182(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.276(2)
_cell_angle_gamma                90.00
_cell_volume                     5419.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5689
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      26.12

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224
_exptl_absorpt_coefficient_mu    7.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3302
_exptl_absorpt_correction_T_max  0.5538
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002).SADABS BrukerAXS Inc.'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            35824
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         27.53
_reflns_number_total             12425
_reflns_number_gt                8725
_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)+(0.0876P)²+11.4219P] 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         12425
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1818
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os -0.01559(4) 0.83486(2) 0.08781(2) 0.01780(13) Uani 1 1 d . . .
Os2 Os -0.03633(4) 0.70600(2) 0.135019(19) 0.01612(12) Uani 1 1 d . . .
Os3 Os -0.19282(5) 0.74346(3) 0.02806(2) 0.02229(14) Uani 1 1 d . . .
P1 P -0.1093(3) 0.60439(15) 0.15831(13) 0.0174(6) Uani 1 1 d . . .
P2 P 0.1280(3) 0.89869(15) 0.14917(13) 0.0182(7) Uani 1 1 d . . .
S1 S -0.3795(5) 0.6356(3) 0.2118(2) 0.0613(14) Uani 1 1 d . . .
S2 S 0.1371(3) 0.46649(18) 0.09114(15) 0.0303(8) Uani 1 1 d . . .
S11 S 0.0939(4) 0.8154(2) 0.31312(18) 0.0448(10) Uani 1 1 d . . .
S12 S 0.4516(4) 0.8878(2) 0.06891(16) 0.0364(9) Uani 1 1 d . . .
C100 C -0.1274(11) 0.7500(6) 0.1836(5) 0.021(3) Uani 1 1 d . . .
C101 C 0.1114(12) 0.7087(6) 0.1891(6) 0.024(3) Uani 1 1 d . . .
C102 C 0.0413(12) 0.6607(7) 0.0808(6) 0.025(3) Uani 1 1 d . . .
C200 C -0.1499(12) 0.8684(6) 0.1190(6) 0.025(3) Uani 1 1 d . . .
C201 C -0.0428(12) 0.8925(7) 0.0275(6) 0.029(3) Uani 1 1 d . . .
C202 C 0.1219(13) 0.7894(6) 0.0655(6) 0.027(3) Uani 1 1 d . . .
C300 C -0.3013(13) 0.7559(7) 0.0799(6) 0.027(3) Uani 1 1 d . . .
C301 C -0.2727(12) 0.6617(7) 0.0004(6) 0.026(3) Uani 1 1 d . . .
C302 C -0.0725(15) 0.7313(8) -0.0182(6) 0.037(4) Uani 1 1 d . . .
C303 C -0.2747(15) 0.8088(8) -0.0229(7) 0.045(4) Uani 1 1 d . . .
O100 O -0.1785(9) 0.7727(5) 0.2153(4) 0.035(2) Uani 1 1 d . . .
O101 O 0.2054(8) 0.7103(4) 0.2192(4) 0.028(2) Uani 1 1 d . . .
O102 O 0.0883(10) 0.6335(5) 0.0525(4) 0.036(2) Uani 1 1 d . . .
O200 O -0.2297(9) 0.8893(5) 0.1353(5) 0.040(3) Uani 1 1 d . . .
O201 O -0.0598(9) 0.9278(5) -0.0122(4) 0.040(3) Uani 1 1 d . . .
O202 O 0.2023(9) 0.7670(5) 0.0527(4) 0.035(2) Uani 1 1 d . . .
O300 O -0.3696(10) 0.7646(5) 0.1089(4) 0.036(2) Uani 1 1 d . . .
O301 O -0.3187(9) 0.6165(5) -0.0187(4) 0.040(3) Uani 1 1 d . . .
O302 O -0.0092(11) 0.7248(6) -0.0487(4) 0.049(3) Uani 1 1 d . . .
O303 O -0.3262(12) 0.8481(7) -0.0510(6) 0.073(5) Uani 1 1 d . . .
C1 C 0.1734(13) 0.8755(6) 0.2241(5) 0.025(3) Uani 1 1 d . . .
C2 C 0.2924(12) 0.8593(6) 0.2357(6) 0.024(3) Uani 1 1 d . . .
C3 C 0.3647(14) 0.8374(7) 0.2927(6) 0.035(3) Uani 1 1 d . . .
H3A H 0.3596 0.7902 0.2958 0.042 Uiso 1 1 calc R . .
H3B H 0.3304 0.8570 0.3224 0.042 Uiso 1 1 calc R . .
C4 C 0.4972(14) 0.8578(9) 0.3000(7) 0.043(4) Uani 1 1 d . . .
H4A H 0.5026 0.9052 0.2988 0.052 Uiso 1 1 calc R . .
H4B H 0.5428 0.8431 0.3365 0.052 Uiso 1 1 calc R . .
C5 C 0.5513(14) 0.8291(9) 0.2545(7) 0.044(4) Uani 1 1 d . . .
H5A H 0.5471 0.7817 0.2568 0.053 Uiso 1 1 calc R . .
H5B H 0.6367 0.8412 0.2613 0.053 Uiso 1 1 calc R . .
C6 C 0.4909(12) 0.8499(8) 0.1962(6) 0.033(3) Uani 1 1 d . . .
H6A H 0.5007 0.8155 0.1700 0.040 Uiso 1 1 calc R . .
H6B H 0.5321 0.8886 0.1863 0.040 Uiso 1 1 calc R . .
C7 C 0.3546(12) 0.8652(6) 0.1890(5) 0.021(3) Uani 1 1 d . . .
C8 C 0.2845(11) 0.8916(6) 0.1402(5) 0.022(3) Uani 1 1 d . . .
C9 C 0.3176(12) 0.9105(6) 0.0873(5) 0.025(3) Uani 1 1 d . . .
C10 C 0.2514(12) 0.9529(7) 0.0462(6) 0.029(3) Uani 1 1 d . . .
H10 H 0.1786 0.9732 0.0487 0.034 Uiso 1 1 calc R . .
C11 C 0.3115(14) 0.9607(8) -0.0005(7) 0.037(4) Uani 1 1 d . . .
H11 H 0.2799 0.9850 -0.0327 0.044 Uiso 1 1 calc R . .
C12 C 0.4178(14) 0.9290(8) 0.0079(7) 0.042(4) Uani 1 1 d . . .
H12 H 0.4685 0.9297 -0.0178 0.050 Uiso 1 1 calc R . .
C13 C 0.0820(12) 0.8720(6) 0.2591(5) 0.023(3) Uani 1 1 d . . .
C14 C -0.0251(10) 0.9179(6) 0.2561(5) 0.015(2) Uiso 1 1 d . . .
H14 H -0.0490 0.9520 0.2306 0.019 Uiso 1 1 calc R . .
C15 C -0.0829(12) 0.8972(8) 0.3019(6) 0.036(4) Uani 1 1 d . . .
H15 H -0.1518 0.9181 0.3090 0.043 Uiso 1 1 calc R . .
C16 C -0.0296(15) 0.8447(8) 0.3343(7) 0.042(4) Uani 1 1 d . . .
H16 H -0.0587 0.8275 0.3644 0.050 Uiso 1 1 calc R . .
C17 C 0.1017(13) 0.9877(6) 0.1516(5) 0.024(3) Uani 1 1 d . . .
C18 C -0.0121(11) 1.0149(8) 0.1321(6) 0.032(3) Uani 1 1 d . . .
H18 H -0.0775 0.9881 0.1164 0.039 Uiso 1 1 calc R . .
C19 C -0.0300(16) 1.0818(8) 0.1357(7) 0.046(4) Uani 1 1 d . . .
H19 H -0.1080 1.0989 0.1235 0.055 Uiso 1 1 calc R . .
C20 C 0.0644(16) 1.1235(7) 0.1569(6) 0.040(4) Uani 1 1 d . . .
H20 H 0.0516 1.1682 0.1598 0.048 Uiso 1 1 calc R . .
C21 C 0.1808(16) 1.0963(7) 0.1739(7) 0.044(4) Uani 1 1 d . . .
H21 H 0.2474 1.1236 0.1864 0.053 Uiso 1 1 calc R . .
C22 C 0.1984(13) 1.0294(7) 0.1724(6) 0.029(3) Uani 1 1 d . . .
H22 H 0.2760 1.0121 0.1855 0.035 Uiso 1 1 calc R . .
C31 C -0.2673(12) 0.5822(6) 0.1306(5) 0.019(3) Uani 1 1 d . . .
C32 C -0.2709(12) 0.5285(6) 0.0961(5) 0.023(3) Uani 1 1 d . . .
C33 C -0.3842(13) 0.4949(7) 0.0673(6) 0.035(3) Uani 1 1 d . . .
H33A H -0.4198 0.5186 0.0330 0.041 Uiso 1 1 calc R . .
H33B H -0.4424 0.4955 0.0917 0.041 Uiso 1 1 calc R . .
C34 C -0.3609(14) 0.4258(7) 0.0527(6) 0.036(4) Uani 1 1 d . . .
H34A H -0.4356 0.4066 0.0312 0.044 Uiso 1 1 calc R . .
H34B H -0.3353 0.4006 0.0871 0.044 Uiso 1 1 calc R . .
C35 C -0.2638(14) 0.4229(8) 0.0186(7) 0.044(4) Uani 1 1 d . . .
H35A H -0.2882 0.4496 -0.0150 0.053 Uiso 1 1 calc R . .
H35B H -0.2549 0.3781 0.0068 0.053 Uiso 1 1 calc R . .
C36 C -0.1430(13) 0.4472(7) 0.0525(5) 0.027(3) Uani 1 1 d . . .
H36A H -0.1020 0.4111 0.0749 0.032 Uiso 1 1 calc R . .
H36B H -0.0925 0.4604 0.0265 0.032 Uiso 1 1 calc R . .
C37 C -0.1518(12) 0.5030(6) 0.0910(5) 0.023(3) Uani 1 1 d . . .
C38 C -0.0553(12) 0.5337(6) 0.1255(5) 0.022(3) Uani 1 1 d . . .
C39 C 0.0739(11) 0.5179(6) 0.1345(5) 0.019(3) Uani 1 1 d . . .
C40 C 0.1642(12) 0.5428(6) 0.1773(6) 0.026(3) Uani 1 1 d . . .
H40 H 0.1496 0.5719 0.2046 0.031 Uiso 1 1 calc R . .
C41 C 0.2791(13) 0.5193(7) 0.1748(6) 0.032(3) Uani 1 1 d . . .
H41 H 0.3496 0.5297 0.2012 0.039 Uiso 1 1 calc R . .
C42 C 0.2773(12) 0.4794(6) 0.1295(6) 0.027(3) Uani 1 1 d . . .
H42 H 0.3470 0.4611 0.1209 0.032 Uiso 1 1 calc R . .
C43 C -0.3727(12) 0.6139(7) 0.1448(6) 0.027(3) Uani 1 1 d . . .
C44 C -0.4939(10) 0.6272(5) 0.1040(5) 0.014(2) Uiso 1 1 d . . .
H44 H -0.5149 0.6174 0.0657 0.017 Uiso 1 1 calc R . .
C45 C -0.5681(14) 0.6580(8) 0.1375(9) 0.050(5) Uani 1 1 d . . .
H45 H -0.6457 0.6733 0.1213 0.060 Uiso 1 1 calc R . .
C46 C -0.5231(17) 0.6640(8) 0.1923(10) 0.055(5) Uani 1 1 d . . .
H46 H -0.5662 0.6820 0.2175 0.066 Uiso 1 1 calc R . .
C47 C -0.0891(12) 0.5837(7) 0.2334(5) 0.023(3) Uani 1 1 d . . .
C48 C -0.1379(15) 0.5259(7) 0.2474(6) 0.035(3) Uani 1 1 d . . .
H48 H -0.1768 0.4976 0.2192 0.042 Uiso 1 1 calc R . .
C49 C -0.1290(18) 0.5099(8) 0.3033(7) 0.055(5) Uani 1 1 d . . .
H49 H -0.1609 0.4704 0.3127 0.066 Uiso 1 1 calc R . .
C50 C -0.0738(19) 0.5515(9) 0.3451(7) 0.056(5) Uani 1 1 d . . .
H50 H -0.0686 0.5405 0.3828 0.067 Uiso 1 1 calc R . .
C51 C -0.0279(19) 0.6072(9) 0.3318(6) 0.053(5) Uani 1 1 d . . .
H51 H 0.0114 0.6350 0.3604 0.064 Uiso 1 1 calc R . .
C52 C -0.0374(14) 0.6248(9) 0.2763(6) 0.039(4) Uani 1 1 d . . .
H52 H -0.0081 0.6654 0.2678 0.046 Uiso 1 1 calc R . .
C900 C 0.2828(17) 0.7772(10) 0.9360(8) 0.058(5) Uani 1 1 d . . .
H90A H 0.2770 0.8228 0.9466 0.070 Uiso 1 1 calc R . .
H90B H 0.2263 0.7524 0.9531 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.4283(4) 0.7501(2) 0.9639(2) 0.0559(12) Uani 1 1 d . . .
Cl2 Cl 0.2373(5) 0.7710(3) 0.8636(2) 0.0689(15) 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
Os1 C201 1.849(15) . ?
Os1 C200 1.948(13) . ?
Os1 C202 1.971(14) . ?
Os1 P2 2.342(3) . ?
Os1 Os3 2.8817(7) . ?
Os1 Os2 2.8970(7) . ?
Os2 C101 1.881(14) . ?
Os2 C100 1.935(13) . ?
Os2 C102 1.956(13) . ?
Os2 P1 2.342(3) . ?
Os2 Os3 2.9057(7) . ?
Os3 C303 1.915(17) . ?
Os3 C300 1.941(15) . ?
Os3 C302 1.944(16) . ?
Os3 C301 1.945(14) . ?
P1 C38 1.813(13) . ?
P1 C31 1.814(13) . ?
P1 C47 1.833(12) . ?
P2 C8 1.820(12) . ?
P2 C1 1.839(12) . ?
P2 C17 1.843(13) . ?
S1 C46 1.682(19) . ?
S1 C43 1.700(14) . ?
S2 C42 1.669(14) . ?
S2 C39 1.739(12) . ?
S11 C16 1.686(17) . ?
S11 C13 1.730(13) . ?
S12 C12 1.671(17) . ?
S12 C9 1.720(14) . ?
C100 O100 1.149(15) . ?
C101 O101 1.149(16) . ?
C102 O102 1.100(15) . ?
C200 O200 1.136(15) . ?
C201 O201 1.184(16) . ?
C202 O202 1.114(16) . ?
C300 O300 1.159(16) . ?
C301 O301 1.109(16) . ?
C302 O302 1.137(17) . ?
C303 O303 1.13(2) . ?
C1 C2 1.347(19) . ?
C1 C13 1.464(18) . ?
C2 C7 1.456(17) . ?
C2 C3 1.512(18) . ?
C3 C4 1.52(2) . ?
C4 C5 1.48(2) . ?
C5 C6 1.49(2) . ?
C6 C7 1.534(18) . ?
C7 C8 1.382(17) . ?
C8 C9 1.459(17) . ?
C9 C10 1.408(17) . ?
C10 C11 1.442(19) . ?
C11 C12 1.33(2) . ?
C13 C14 1.514(17) . ?
C14 C15 1.462(17) . ?
C15 C16 1.39(2) . ?
C17 C18 1.381(18) . ?
C17 C22 1.388(19) . ?
C18 C19 1.39(2) . ?
C19 C20 1.37(2) . ?
C20 C21 1.40(2) . ?
C21 C22 1.38(2) . ?
C31 C32 1.374(16) . ?
C31 C43 1.452(17) . ?
C32 C37 1.463(18) . ?
C32 C33 1.482(18) . ?
C33 C34 1.49(2) . ?
C34 C35 1.50(2) . ?
C35 C36 1.512(19) . ?
C36 C37 1.488(17) . ?
C37 C38 1.370(17) . ?
C38 C39 1.456(17) . ?
C39 C40 1.382(18) . ?
C40 C41 1.389(19) . ?
C41 C42 1.363(19) . ?
C43 C44 1.525(17) . ?
C44 C45 1.43(2) . ?
C45 C46 1.32(3) . ?
C47 C52 1.364(19) . ?
C47 C48 1.373(19) . ?
C48 C49 1.38(2) . ?
C49 C50 1.36(2) . ?
C50 C51 1.32(2) . ?
C51 C52 1.375(19) . ?
C900 Cl1 1.721(19) . ?
C900 Cl2 1.725(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C201 Os1 C200 94.1(6) . . ?
C201 Os1 C202 95.2(6) . . ?
C200 Os1 C202 170.6(5) . . ?
C201 Os1 P2 97.1(4) . . ?
C200 Os1 P2 92.5(4) . . ?
C202 Os1 P2 87.9(4) . . ?
C201 Os1 Os3 92.0(4) . . ?
C200 Os1 Os3 85.1(4) . . ?
C202 Os1 Os3 93.1(4) . . ?
P2 Os1 Os3 170.76(8) . . ?
C201 Os1 Os2 151.1(4) . . ?
C200 Os1 Os2 91.8(4) . . ?
C202 Os1 Os2 79.3(4) . . ?
P2 Os1 Os2 110.91(8) . . ?
Os3 Os1 Os2 60.375(17) . . ?
C101 Os2 C100 93.7(5) . . ?
C101 Os2 C102 91.6(5) . . ?
C100 Os2 C102 174.6(5) . . ?
C101 Os2 P1 99.2(4) . . ?
C100 Os2 P1 90.4(4) . . ?
C102 Os2 P1 88.4(4) . . ?
C101 Os2 Os1 96.6(4) . . ?
C100 Os2 Os1 85.2(4) . . ?
C102 Os2 Os1 94.6(4) . . ?
P1 Os2 Os1 163.83(8) . . ?
C101 Os2 Os3 152.7(4) . . ?
C100 Os2 Os3 97.0(4) . . ?
C102 Os2 Os3 78.3(4) . . ?
P1 Os2 Os3 105.77(8) . . ?
Os1 Os2 Os3 59.552(17) . . ?
C303 Os3 C300 92.6(7) . . ?
C303 Os3 C302 90.8(7) . . ?
C300 Os3 C302 175.0(6) . . ?
C303 Os3 C301 104.7(6) . . ?
C300 Os3 C301 91.6(5) . . ?
C302 Os3 C301 91.0(6) . . ?
C303 Os3 Os1 93.3(5) . . ?
C300 Os3 Os1 92.9(4) . . ?
C302 Os3 Os1 83.2(4) . . ?
C301 Os3 Os1 161.2(4) . . ?
C303 Os3 Os2 151.0(5) . . ?
C300 Os3 Os2 78.5(4) . . ?
C302 Os3 Os2 96.8(4) . . ?
C301 Os3 Os2 103.2(4) . . ?
Os1 Os3 Os2 60.073(17) . . ?
C38 P1 C31 91.7(6) . . ?
C38 P1 C47 105.7(6) . . ?
C31 P1 C47 102.4(6) . . ?
C38 P1 Os2 115.6(4) . . ?
C31 P1 Os2 119.8(4) . . ?
C47 P1 Os2 117.8(5) . . ?
C8 P2 C1 91.5(6) . . ?
C8 P2 C17 104.3(6) . . ?
C1 P2 C17 103.6(6) . . ?
C8 P2 Os1 115.6(4) . . ?
C1 P2 Os1 119.5(4) . . ?
C17 P2 Os1 118.4(5) . . ?
C46 S1 C43 93.3(9) . . ?
C42 S2 C39 91.5(6) . . ?
C16 S11 C13 93.2(7) . . ?
C12 S12 C9 92.7(7) . . ?
O100 C100 Os2 175.1(12) . . ?
O101 C101 Os2 175.6(11) . . ?
O102 C102 Os2 176.5(13) . . ?
O200 C200 Os1 177.3(12) . . ?
O201 C201 Os1 178.0(12) . . ?
O202 C202 Os1 176.2(12) . . ?
O300 C300 Os3 177.0(12) . . ?
O301 C301 Os3 175.5(13) . . ?
O302 C302 Os3 174.8(14) . . ?
O303 C303 Os3 176.6(18) . . ?
C2 C1 C13 130.7(12) . . ?
C2 C1 P2 108.9(10) . . ?
C13 C1 P2 120.2(10) . . ?
C1 C2 C7 115.8(12) . . ?
C1 C2 C3 125.4(12) . . ?
C7 C2 C3 118.8(12) . . ?
C2 C3 C4 110.4(13) . . ?
C5 C4 C3 110.5(13) . . ?
C4 C5 C6 114.5(13) . . ?
C5 C6 C7 114.0(11) . . ?
C8 C7 C2 114.6(11) . . ?
C8 C7 C6 123.4(11) . . ?
C2 C7 C6 121.7(11) . . ?
C7 C8 C9 130.4(12) . . ?
C7 C8 P2 108.5(9) . . ?
C9 C8 P2 121.1(10) . . ?
C10 C9 C8 126.1(12) . . ?
C10 C9 S12 110.0(9) . . ?
C8 C9 S12 123.8(10) . . ?
C9 C10 C11 111.0(12) . . ?
C12 C11 C10 112.3(14) . . ?
C11 C12 S12 114.0(11) . . ?
C1 C13 C14 126.1(11) . . ?
C1 C13 S11 121.3(10) . . ?
C14 C13 S11 112.5(8) . . ?
C15 C14 C13 105.1(11) . . ?
C16 C15 C14 116.4(12) . . ?
C15 C16 S11 112.7(11) . . ?
C18 C17 C22 118.2(13) . . ?
C18 C17 P2 122.0(11) . . ?
C22 C17 P2 119.9(11) . . ?
C17 C18 C19 120.8(14) . . ?
C20 C19 C18 121.6(16) . . ?
C19 C20 C21 117.6(14) . . ?
C22 C21 C20 121.0(14) . . ?
C21 C22 C17 120.7(14) . . ?
C32 C31 C43 125.4(12) . . ?
C32 C31 P1 108.9(9) . . ?
C43 C31 P1 125.6(9) . . ?
C31 C32 C37 115.2(11) . . ?
C31 C32 C33 124.5(12) . . ?
C37 C32 C33 120.3(12) . . ?
C32 C33 C34 111.9(12) . . ?
C33 C34 C35 110.5(13) . . ?
C34 C35 C36 111.1(12) . . ?
C37 C36 C35 114.8(12) . . ?
C38 C37 C32 113.8(11) . . ?
C38 C37 C36 125.6(12) . . ?
C32 C37 C36 120.6(11) . . ?
C37 C38 C39 128.5(12) . . ?
C37 C38 P1 109.7(10) . . ?
C39 C38 P1 121.7(9) . . ?
C40 C39 C38 125.4(11) . . ?
C40 C39 S2 110.3(10) . . ?
C38 C39 S2 124.3(9) . . ?
C39 C40 C41 112.3(12) . . ?
C42 C41 C40 112.7(13) . . ?
C41 C42 S2 113.2(10) . . ?
C31 C43 C44 125.9(11) . . ?
C31 C43 S1 123.1(10) . . ?
C44 C43 S1 110.9(9) . . ?
C45 C44 C43 105.0(11) . . ?
C46 C45 C44 117.9(15) . . ?
C45 C46 S1 112.8(14) . . ?
C52 C47 C48 117.9(13) . . ?
C52 C47 P1 123.8(11) . . ?
C48 C47 P1 118.1(10) . . ?
C47 C48 C49 119.8(15) . . ?
C50 C49 C48 120.6(15) . . ?
C51 C50 C49 119.7(15) . . ?
C50 C51 C52 120.8(17) . . ?
C47 C52 C51 121.0(16) . . ?
Cl1 C900 Cl2 115.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.771
_refine_diff_density_min         -3.284
_refine_diff_density_rms         0.560
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 1821696'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H33 O3 P Ru S4'
_chemical_formula_weight         833.95

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.2565(7)
_cell_length_b                   10.3981(8)
_cell_length_c                   16.9286(13)
_cell_angle_alpha                93.359(3)
_cell_angle_beta                 90.408(2)
_cell_angle_gamma                104.584(3)
_cell_volume                     1743.8(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4991
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      26.38

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.776
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002). SADABS, Bruker AXS Inc.'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_detector                 'CCD plate'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      -0.684302E-1
_diffrn_orient_matrix_UB_12      -0.809254E-1
_diffrn_orient_matrix_UB_13      -0.218574E-1
_diffrn_orient_matrix_UB_21      0.121043E-1
_diffrn_orient_matrix_UB_22      0.342338E-1
_diffrn_orient_matrix_UB_23      -0.54149E-1
_diffrn_orient_matrix_UB_31      0.729766E-1
_diffrn_orient_matrix_UB_32      -0.468258E-1
_diffrn_orient_matrix_UB_33      -0.96648E-2
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13368
_diffrn_reflns_av_unetI/netI     0.0742
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.357
_diffrn_reflns_theta_max         26.403
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             7037
_reflns_number_gt                5822
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_cell_refinement       'Bruker SMART'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0616P)²+1.0259P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7037
_refine_ls_number_parameters     474
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1344
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.057
_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
Ru1 Ru 0.13944(3) 0.31317(3) 0.67399(2) 0.02304(11) Uani 1 1 d . . . . .
P1 P 0.07598(8) 0.29611(9) 0.80776(5) 0.01747(19) Uani 1 1 d . . . . .
O1 O -0.1076(2) 0.4920(3) 0.70016(15) 0.0270(6) Uani 1 1 d . . . . .
O2 O 0.4437(3) 0.4021(4) 0.6972(2) 0.0499(9) Uani 1 1 d . . . . .
O3 O 0.1307(3) 0.0230(3) 0.63195(17) 0.0457(8) Uani 1 1 d . . . . .
S1 S -0.33513(9) 0.01106(10) 0.79519(5) 0.0278(2) Uani 1 1 d . . . . .
S2 S 0.18203(9) 0.70262(10) 0.93653(6) 0.0317(2) Uani 1 1 d . . . . .
S3 S 0.33695(11) 0.73665(13) 0.64285(7) 0.0461(3) Uani 1 1 d . . . . .
C1 C -0.0297(4) 0.4487(4) 0.6565(2) 0.0255(8) Uani 1 1 d . . . . .
C2 C 0.1142(4) 0.5132(4) 0.6403(2) 0.0255(8) Uani 1 1 d . . . . .
C3 C 0.1534(4) 0.4397(4) 0.5733(2) 0.0324(9) Uani 1 1 d . . . . .
C4 C 0.2748(5) 0.4767(5) 0.5213(2) 0.0441(11) Uani 1 1 d . . . . .
H4A H 0.3556 0.5107 0.5540 0.053 Uiso 1 1 calc R U . . .
H4B H 0.2650 0.5460 0.4874 0.053 Uiso 1 1 calc R U . . .
C5 C 0.2875(6) 0.3537(6) 0.4703(3) 0.0654(17) Uani 1 1 d . . . . .
H5A H 0.3561 0.3813 0.4313 0.079 Uiso 1 1 calc R U . . .
H5B H 0.3172 0.2935 0.5038 0.079 Uiso 1 1 calc R U . . .
C6 C 0.1597(7) 0.2810(6) 0.4288(3) 0.0653(17) Uani 1 1 d . . . . .
H6A H 0.1760 0.2071 0.3962 0.078 Uiso 1 1 calc R U . . .
H6B H 0.1314 0.3403 0.3941 0.078 Uiso 1 1 calc R U . . .
C7 C 0.0487(5) 0.2289(5) 0.4838(2) 0.0431(11) Uani 1 1 d . . . . .
H7A H 0.0566 0.1436 0.5008 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0370 0.2144 0.4557 0.052 Uiso 1 1 calc R U . . .
C9 C -0.0564(4) 0.3178(4) 0.6122(2) 0.0266(8) Uani 1 1 d . . . . .
C8 C 0.0496(4) 0.3211(4) 0.5554(2) 0.0314(9) Uani 1 1 d . . . . .
C10 C 0.1814(4) 0.6461(4) 0.6733(2) 0.0295(8) Uani 1 1 d . . . . .
C11 C 0.1342(4) 0.7190(4) 0.7318(2) 0.0303(8) Uani 1 1 d . . . . .
H11 H 0.0510 0.6894 0.7550 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2243(4) 0.8431(4) 0.7531(3) 0.0392(10) Uani 1 1 d . . . . .
H12 H 0.2076 0.9025 0.7926 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3374(4) 0.8668(5) 0.7099(3) 0.0448(11) Uani 1 1 d . . . . .
H13 H 0.4069 0.9441 0.7159 0.054 Uiso 1 1 calc R U . . .
S4A S -0.2175(2) 0.0598(2) 0.57570(15) 0.0363(6) Uani 0.650(4) 1 d D U P A 1
C14A C -0.1925(11) 0.226(2) 0.6066(10) 0.0287(14) Uani 0.650(4) 1 d D U P A 1
C15A C -0.3217(10) 0.2441(10) 0.6223(5) 0.0284(19) Uani 0.650(4) 1 d D U P A 1
H15A H -0.3314 0.3270 0.6410 0.034 Uiso 0.650(4) 1 calc R U P A 1
C16A C -0.4269(12) 0.1452(9) 0.6109(5) 0.0369(18) Uani 0.650(4) 1 d D U P A 1
H16A H -0.5149 0.1498 0.6201 0.044 Uiso 0.650(4) 1 calc R U P A 1
C17A C -0.3910(7) 0.0335(11) 0.5837(5) 0.0350(18) Uani 0.650(4) 1 d D U P A 1
H17A H -0.4523 -0.0477 0.5708 0.042 Uiso 0.650(4) 1 calc R U P A 1
S4B S -0.3269(6) 0.2726(6) 0.6316(3) 0.0363(6) Uani 0.350(4) 1 d D U P A 2
C14B C -0.183(2) 0.221(4) 0.6101(19) 0.0287(14) Uani 0.350(4) 1 d D U P A 2
C15B C -0.2222(18) 0.0922(17) 0.5711(11) 0.0284(19) Uani 0.350(4) 1 d D U P A 2
H15B H -0.1606 0.0517 0.5467 0.034 Uiso 0.350(4) 1 calc R U P A 2
C16B C -0.3559(16) 0.032(2) 0.5720(11) 0.0369(18) Uani 0.350(4) 1 d D U P A 2
H16B H -0.3936 -0.0568 0.5570 0.044 Uiso 0.350(4) 1 calc R U P A 2
C17B C -0.427(2) 0.1188(16) 0.5972(12) 0.0350(18) Uani 0.350(4) 1 d D U P A 2
H17B H -0.5207 0.0981 0.5963 0.042 Uiso 0.350(4) 1 calc R U P A 2
C18 C -0.1024(3) 0.2231(4) 0.81792(18) 0.0195(7) Uani 1 1 d . . . . .
C19 C -0.1622(3) 0.3221(4) 0.84271(19) 0.0204(7) Uani 1 1 d . . . . .
C20 C -0.3115(3) 0.3083(4) 0.8462(2) 0.0296(8) Uani 1 1 d . U . . .
H20A H -0.3470 0.3017 0.7924 0.035 Uiso 0.489(5) 1 calc R U P B 1
H20B H -0.3526 0.2252 0.8697 0.035 Uiso 0.489(5) 1 calc R U P B 1
H20C H -0.3466 0.2656 0.8938 0.035 Uiso 0.511(5) 1 calc R U P B 2
H20D H -0.3565 0.2534 0.8008 0.035 Uiso 0.511(5) 1 calc R U P B 2
C21A C -0.3542(7) 0.4175(9) 0.8912(5) 0.0288(12) Uani 0.489(5) 1 d . U P B 1
H21A H -0.3422 0.4114 0.9476 0.035 Uiso 0.489(5) 1 calc R U P B 1
H21B H -0.4485 0.4117 0.8800 0.035 Uiso 0.489(5) 1 calc R U P B 1
C22A C -0.2676(7) 0.5469(8) 0.8653(5) 0.0268(11) Uani 0.489(5) 1 d . U P B 1
H22A H -0.3036 0.6203 0.8847 0.032 Uiso 0.489(5) 1 calc R U P B 1
H22B H -0.2663 0.5456 0.8080 0.032 Uiso 0.489(5) 1 calc R U P B 1
C21B C -0.3395(7) 0.4530(8) 0.8463(5) 0.0288(12) Uani 0.511(5) 1 d . U P B 2
H21C H -0.3072 0.4947 0.7980 0.035 Uiso 0.511(5) 1 calc R U P B 2
H21D H -0.4355 0.4457 0.8493 0.035 Uiso 0.511(5) 1 calc R U P B 2
C22B C -0.2670(7) 0.5359(8) 0.9170(5) 0.0268(11) Uani 0.511(5) 1 d . U P B 2
H22C H -0.2870 0.4876 0.9646 0.032 Uiso 0.511(5) 1 calc R U P B 2
H22D H -0.2950 0.6182 0.9243 0.032 Uiso 0.511(5) 1 calc R U P B 2
C23 C -0.1174(3) 0.5652(4) 0.9007(2) 0.0295(8) Uani 1 1 d . U . . .
H23A H -0.0591 0.6483 0.8852 0.035 Uiso 0.489(5) 1 calc R U P B 1
H23B H -0.1185 0.5670 0.9580 0.035 Uiso 0.489(5) 1 calc R U P B 1
H23C H -0.0963 0.6347 0.8636 0.035 Uiso 0.511(5) 1 calc R U P B 2
H23D H -0.0681 0.6002 0.9496 0.035 Uiso 0.511(5) 1 calc R U P B 2
C24 C -0.0670(3) 0.4497(3) 0.8682(2) 0.0205(7) Uani 1 1 d . . . . .
C25 C 0.0668(3) 0.4506(3) 0.86049(19) 0.0181(6) Uani 1 1 d . . . . .
C26 C 0.1854(3) 0.5552(3) 0.8833(2) 0.0215(7) Uani 1 1 d . . . . .
C27 C 0.3225(3) 0.5553(3) 0.8640(2) 0.0225(7) Uani 1 1 d . . . . .
H27 H 0.3481 0.4890 0.8333 0.027 Uiso 1 1 calc R U . . .
C28 C 0.4124(4) 0.6728(4) 0.8991(2) 0.0298(8) Uani 1 1 d . . . . .
H28 H 0.5056 0.6888 0.8959 0.036 Uiso 1 1 calc R U . . .
C29 C 0.3521(4) 0.7589(4) 0.9372(2) 0.0329(9) Uani 1 1 d . . . . .
H29 H 0.3987 0.8403 0.9613 0.040 Uiso 1 1 calc R U . . .
C30 C -0.1626(3) 0.0825(4) 0.79779(18) 0.0216(7) Uani 1 1 d . . . . .
C31 C -0.0944(3) -0.0164(4) 0.78126(19) 0.0230(7) Uani 1 1 d . . . . .
H31 H -0.0010 0.0001 0.7803 0.028 Uiso 1 1 calc R U . . .
C32 C -0.1829(4) -0.1443(4) 0.7662(2) 0.0252(7) Uani 1 1 d . . . . .
H32 H -0.1532 -0.2204 0.7538 0.030 Uiso 1 1 calc R U . . .
C33 C -0.3142(4) -0.1453(4) 0.7715(2) 0.0281(8) Uani 1 1 d . . . . .
H33 H -0.3848 -0.2213 0.7633 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1610(3) 0.2124(3) 0.87609(19) 0.0169(6) Uani 1 1 d . . . . .
C35 C 0.1025(3) 0.1800(4) 0.9484(2) 0.0227(7) Uani 1 1 d . . . . .
H35 H 0.0210 0.1995 0.9604 0.027 Uiso 1 1 calc R U . . .
C36 C 0.1648(4) 0.1183(4) 1.0034(2) 0.0249(7) Uani 1 1 d . . . . .
H36 H 0.1250 0.0969 1.0517 0.030 Uiso 1 1 calc R U . . .
C37 C 0.2859(4) 0.0893(4) 0.9857(2) 0.0256(7) Uani 1 1 d . . . . .
H37 H 0.3286 0.0496 1.0223 0.031 Uiso 1 1 calc R U . . .
C38 C 0.3437(3) 0.1196(4) 0.9130(2) 0.0259(8) Uani 1 1 d . . . . .
H38 H 0.4243 0.0983 0.9007 0.031 Uiso 1 1 calc R U . . .
C39 C 0.2821(3) 0.1817(3) 0.8583(2) 0.0211(7) Uani 1 1 d . . . . .
H39 H 0.3219 0.2025 0.8099 0.025 Uiso 1 1 calc R U . . .
C40 C 0.3281(4) 0.3651(4) 0.6922(2) 0.0342(9) Uani 1 1 d . . . . .
C41 C 0.1344(4) 0.1305(4) 0.6534(2) 0.0308(9) 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
Ru1 C40 1.891(4) . ?
Ru1 C41 1.899(4) . ?
Ru1 C3 2.197(3) . ?
Ru1 C8 2.217(4) . ?
Ru1 C2 2.264(3) . ?
Ru1 C9 2.271(3) . ?
Ru1 P1 2.3650(8) . ?
Ru1 C1 2.521(3) . ?
P1 C18 1.809(3) . ?
P1 C25 1.815(3) . ?
P1 C34 1.828(3) . ?
O1 C1 1.240(4) . ?
O2 C40 1.152(5) . ?
O3 C41 1.146(5) . ?
S1 C33 1.718(4) . ?
S1 C30 1.737(3) . ?
S2 C29 1.694(4) . ?
S2 C26 1.740(4) . ?
S3 C13 1.714(5) . ?
S3 C10 1.735(4) . ?
C1 C9 1.477(5) . ?
C1 C2 1.494(5) . ?
C2 C3 1.446(5) . ?
C2 C10 1.457(6) . ?
C3 C8 1.427(6) . ?
C3 C4 1.512(5) . ?
C4 C5 1.534(7) . ?
C5 C6 1.486(9) . ?
C6 C7 1.490(7) . ?
C7 C8 1.499(5) . ?
C9 C14B 1.431(18) . ?
C9 C8 1.451(5) . ?
C9 C14A 1.477(10) . ?
C10 C11 1.375(6) . ?
C11 C12 1.410(6) . ?
C12 C13 1.353(6) . ?
S4A C14A 1.73(2) . ?
S4A C17A 1.739(7) . ?
C14A C15A 1.41(2) . ?
C15A C16A 1.293(13) . ?
C16A C17A 1.361(10) . ?
S4B C14B 1.73(3) . ?
S4B C17B 1.734(15) . ?
C14B C15B 1.42(3) . ?
C15B C16B 1.356(18) . ?
C16B C17B 1.346(15) . ?
C18 C19 1.372(5) . ?
C18 C30 1.456(5) . ?
C19 C24 1.475(5) . ?
C19 C20 1.503(4) . ?
C20 C21A 1.489(9) . ?
C20 C21B 1.602(9) . ?
C21A C22A 1.504(12) . ?
C22A C23 1.611(8) . ?
C21B C22B 1.507(11) . ?
C22B C23 1.518(7) . ?
C23 C24 1.500(5) . ?
C24 C25 1.378(4) . ?
C25 C26 1.446(5) . ?
C26 C27 1.445(4) . ?
C27 C28 1.427(5) . ?
C28 C29 1.348(5) . ?
C30 C31 1.399(5) . ?
C31 C32 1.417(5) . ?
C32 C33 1.348(5) . ?
C34 C35 1.389(5) . ?
C34 C39 1.389(4) . ?
C35 C36 1.399(5) . ?
C36 C37 1.381(5) . ?
C37 C38 1.388(5) . ?
C38 C39 1.394(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
C40 Ru1 C41 93.98(17) . . ?
C40 Ru1 C3 92.03(15) . . ?
C41 Ru1 C3 118.51(15) . . ?
C40 Ru1 C8 121.36(15) . . ?
C41 Ru1 C8 91.02(15) . . ?
C3 Ru1 C8 37.73(16) . . ?
C40 Ru1 C2 97.30(15) . . ?
C41 Ru1 C2 153.82(14) . . ?
C3 Ru1 C2 37.78(13) . . ?
C8 Ru1 C2 62.96(14) . . ?
C40 Ru1 C9 154.72(15) . . ?
C41 Ru1 C9 99.41(15) . . ?
C3 Ru1 C9 62.74(14) . . ?
C8 Ru1 C9 37.70(13) . . ?
C2 Ru1 C9 62.29(14) . . ?
C40 Ru1 P1 97.43(11) . . ?
C41 Ru1 P1 96.17(11) . . ?
C3 Ru1 P1 143.31(10) . . ?
C8 Ru1 P1 139.95(10) . . ?
C2 Ru1 P1 105.65(9) . . ?
C9 Ru1 P1 102.29(9) . . ?
C40 Ru1 C1 131.29(15) . . ?
C41 Ru1 C1 133.67(15) . . ?
C3 Ru1 C1 59.89(12) . . ?
C8 Ru1 C1 59.79(13) . . ?
C2 Ru1 C1 35.87(12) . . ?
C9 Ru1 C1 35.42(13) . . ?
P1 Ru1 C1 88.11(8) . . ?
C18 P1 C25 92.38(15) . . ?
C18 P1 C34 105.71(15) . . ?
C25 P1 C34 105.54(15) . . ?
C18 P1 Ru1 112.56(10) . . ?
C25 P1 Ru1 115.65(11) . . ?
C34 P1 Ru1 120.92(11) . . ?
C33 S1 C30 92.61(18) . . ?
C29 S2 C26 92.63(18) . . ?
C13 S3 C10 92.2(2) . . ?
O1 C1 C9 127.5(3) . . ?
O1 C1 C2 128.1(4) . . ?
C9 C1 C2 104.3(3) . . ?
O1 C1 Ru1 135.6(2) . . ?
C9 C1 Ru1 63.01(18) . . ?
C2 C1 Ru1 62.64(18) . . ?
C3 C2 C10 128.1(3) . . ?
C3 C2 C1 107.6(3) . . ?
C10 C2 C1 122.1(3) . . ?
C3 C2 Ru1 68.6(2) . . ?
C10 C2 Ru1 129.3(2) . . ?
C1 C2 Ru1 81.5(2) . . ?
C8 C3 C2 109.1(3) . . ?
C8 C3 C4 120.8(4) . . ?
C2 C3 C4 130.0(4) . . ?
C8 C3 Ru1 71.9(2) . . ?
C2 C3 Ru1 73.6(2) . . ?
C4 C3 Ru1 124.5(3) . . ?
C3 C4 C5 109.7(4) . . ?
C6 C5 C4 113.4(4) . . ?
C5 C6 C7 113.3(4) . . ?
C6 C7 C8 113.0(4) . . ?
C14B C9 C8 125.1(15) . . ?
C8 C9 C14A 125.7(9) . . ?
C14B C9 C1 124.2(16) . . ?
C8 C9 C1 108.5(3) . . ?
C14A C9 C1 121.7(9) . . ?
C14B C9 Ru1 128.8(15) . . ?
C8 C9 Ru1 69.1(2) . . ?
C14A C9 Ru1 133.8(8) . . ?
C1 C9 Ru1 81.6(2) . . ?
C3 C8 C9 107.9(3) . . ?
C3 C8 C7 123.6(4) . . ?
C9 C8 C7 128.1(4) . . ?
C3 C8 Ru1 70.4(2) . . ?
C9 C8 Ru1 73.16(19) . . ?
C7 C8 Ru1 127.6(3) . . ?
C11 C10 C2 126.7(3) . . ?
C11 C10 S3 109.7(3) . . ?
C2 C10 S3 123.7(3) . . ?
C10 C11 C12 113.5(4) . . ?
C13 C12 C11 112.9(4) . . ?
C12 C13 S3 111.6(4) . . ?
C14A S4A C17A 91.2(6) . . ?
C15A C14A C9 132.9(16) . . ?
C15A C14A S4A 105.6(7) . . ?
C9 C14A S4A 121.5(13) . . ?
C16A C15A C14A 120.1(12) . . ?
C15A C16A C17A 110.7(12) . . ?
C16A C17A S4A 112.4(10) . . ?
C14B S4B C17B 90.6(12) . . ?
C15B C14B C9 130(3) . . ?
C15B C14B S4B 108.4(11) . . ?
C9 C14B S4B 119(3) . . ?
C16B C15B C14B 115.1(18) . . ?
C17B C16B C15B 111(2) . . ?
C16B C17B S4B 113.4(18) . . ?
C19 C18 C30 129.8(3) . . ?
C19 C18 P1 108.4(3) . . ?
C30 C18 P1 121.7(2) . . ?
C18 C19 C24 114.5(3) . . ?
C18 C19 C20 125.4(3) . . ?
C24 C19 C20 120.0(3) . . ?
C21A C20 C19 116.1(4) . . ?
C19 C20 C21B 109.1(4) . . ?
C20 C21A C22A 107.2(6) . . ?
C21A C22A C23 108.2(6) . . ?
C22B C21B C20 108.4(6) . . ?
C21B C22B C23 106.9(6) . . ?
C24 C23 C22B 116.1(4) . . ?
C24 C23 C22A 107.6(4) . . ?
C25 C24 C19 114.5(3) . . ?
C25 C24 C23 124.9(3) . . ?
C19 C24 C23 120.7(3) . . ?
C24 C25 C26 129.1(3) . . ?
C24 C25 P1 108.3(3) . . ?
C26 C25 P1 122.5(2) . . ?
C27 C26 C25 125.7(3) . . ?
C27 C26 S2 110.1(2) . . ?
C25 C26 S2 124.2(2) . . ?
C28 C27 C26 109.6(3) . . ?
C29 C28 C27 114.8(3) . . ?
C28 C29 S2 112.7(3) . . ?
C31 C30 C18 126.8(3) . . ?
C31 C30 S1 109.4(3) . . ?
C18 C30 S1 123.8(3) . . ?
C30 C31 C32 112.7(3) . . ?
C33 C32 C31 113.6(3) . . ?
C32 C33 S1 111.7(3) . . ?
C35 C34 C39 119.3(3) . . ?
C35 C34 P1 118.5(2) . . ?
C39 C34 P1 122.2(2) . . ?
C34 C35 C36 120.8(3) . . ?
C37 C36 C35 119.6(3) . . ?
C36 C37 C38 119.9(3) . . ?
C37 C38 C39 120.5(3) . . ?
C34 C39 C38 119.9(3) . . ?
O2 C40 Ru1 174.0(3) . . ?
O3 C41 Ru1 172.0(3) . . ?

_refine_diff_density_max         1.005
_refine_diff_density_min         -0.884
_refine_diff_density_rms         0.110

####################################################################### 
# 
# 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_sq
_database_code_depnum_ccdc_archive 'CCDC 1587435'
_audit_update_record             
;
2017-11-24 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C75 H57 Cl0 O9 P3 Ru3 S6'
_chemical_formula_sum            'C75 H57 Cl0 O9 P3 Ru3 S6'
_chemical_formula_weight         1690.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Cl Cl 0.1484 0.1585 '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                   15.509(1)
_cell_length_b                   32.409(2)
_cell_length_c                   18.939(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.353(3)
_cell_angle_gamma                90
_cell_volume                     9035.1(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6081
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3408
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       none
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            69529
_diffrn_reflns_av_R_equivalents  0.0944
_diffrn_reflns_av_sigmaI/netI    0.1056
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         26.61
_reflns_number_total             18629
_reflns_number_gt                11988
_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)+(0.1247P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.00212(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18629
_refine_ls_number_parameters     812
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2057
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.89675(3) 0.160320(14) 0.98134(3) 0.02864(13) Uani 1 1 d . . .
Ru2 Ru 0.80891(3) 0.129013(15) 0.83419(3) 0.03037(13) Uani 1 1 d . . .
Ru3 Ru 0.72994(3) 0.114447(15) 0.95040(3) 0.02911(13) Uani 1 1 d . . .
P1 P 1.03745(10) 0.18839(5) 0.98627(9) 0.0293(3) Uani 1 1 d . . .
P2 P 0.73619(11) 0.08960(6) 0.72958(10) 0.0378(4) Uani 1 1 d . B .
P3 P 0.70084(10) 0.10266(5) 1.06266(9) 0.0305(4) Uani 1 1 d . A .
S1 S 1.13537(12) 0.11273(6) 0.83013(11) 0.0465(4) Uani 1 1 d . . .
S2 S 0.9767(2) 0.32396(6) 0.97070(13) 0.0759(7) Uani 1 1 d . . .
S3 S 0.63013(15) -0.02028(7) 0.81778(14) 0.0672(6) Uani 1 1 d . B .
S6 S 0.97077(14) 0.09993(7) 1.23924(14) 0.0652(6) Uani 1 1 d . A .
S5 S 0.4686(2) 0.19100(11) 1.0389(3) 0.0540(14) Uani 0.524(6) 1 d P A 1
C73 C 0.5276(9) 0.1439(4) 1.0348(8) 0.023(3) Uiso 0.524(6) 1 d P A 1
C74 C 0.4842(7) 0.1184(4) 0.9971(6) 0.020(2) Uiso 0.524(6) 1 d P A 1
H74 H 0.5068 0.0922 0.9893 0.025 Uiso 0.524(6) 1 calc PR A 1
C75 C 0.3924(7) 0.1316(4) 0.9639(7) 0.019(3) Uiso 0.524(6) 1 d P A 1
H75 H 0.3469 0.1137 0.9340 0.023 Uiso 0.524(6) 1 calc PR A 1
C76 C 0.3741(9) 0.1712(4) 0.9776(7) 0.044(3) Uiso 0.524(6) 1 d P A 1
H76 H 0.3181 0.1852 0.9565 0.053 Uiso 0.524(6) 1 calc PR A 1
S51 S 0.4539(4) 0.1609(5) 1.0860(4) 0.179(6) Uani 0.476(6) 1 d P A 2
C573 C 0.5369(12) 0.1435(6) 1.0556(10) 0.038(5) Uiso 0.476(6) 1 d P A 2
C574 C 0.4806(14) 0.1286(6) 0.9732(13) 0.068(6) Uiso 0.476(6) 1 d P A 2
H574 H 0.5110 0.1133 0.9453 0.081 Uiso 0.476(6) 1 calc PR A 2
C575 C 0.3842(15) 0.1377(6) 0.9398(13) 0.064(6) Uiso 0.476(6) 1 d P A 2
H575 H 0.3448 0.1365 0.8899 0.077 Uiso 0.476(6) 1 calc PR A 2
C576 C 0.36890(9) 0.14952(4) 1.01215(7) 0.072(5) Uiso 0.476(6) 1 d P A 2
H576 H 0.3087 0.1503 1.0147 0.087 Uiso 0.476(6) 1 calc PR A 2
S4 S 0.56540(9) 0.18720(4) 0.58171(7) 0.085(2) Uani 0.514(7) 1 d PR B 1
C43 C 0.63033(9) 0.15507(4) 0.60566(7) 0.185(17) Uiso 0.514(7) 1 d PR B 1
C44 C 0.71042(9) 0.16723(4) 0.59006(7) 0.60(9) Uiso 0.514(7) 1 d PR B 1
H44 H 0.7648 0.1516 0.6003 0.723 Uiso 0.514(7) 1 d PR B 1
C45 C 0.69499(9) 0.20686(4) 0.55648(7) 0.147(11) Uiso 0.514(7) 1 d PR B 1
H45 H 0.7372 0.2224 0.5403 0.176 Uiso 0.514(7) 1 calc PR B 1
C46 C 0.60536(9) 0.21921(4) 0.55132(7) 0.31(3) Uiso 0.514(7) 1 d PR B 1
H46 H 0.5771 0.2445 0.5311 0.371 Uiso 0.514(7) 1 calc PR B 1
S41 S 0.73026(9) 0.16341(4) 0.60496(7) 0.256(8) Uani 0.486(7) 1 d PR B 2
C443 C 0.64489(9) 0.15930(4) 0.61713(7) 0.038(4) Uiso 0.486(7) 1 d PR B 2
C444 C 0.59186(9) 0.19456(4) 0.58667(7) 0.157(15) Uiso 0.486(7) 1 d PR B 2
H444 H 0.5317 0.1999 0.5870 0.188 Uiso 0.486(7) 1 calc PR B 2
C445 C 0.64445(9) 0.22046(4) 0.55567(7) 0.042(4) Uiso 0.486(7) 1 d PR B 2
H445 H 0.6257 0.2462 0.5316 0.051 Uiso 0.486(7) 1 calc PR B 2
C446 C 0.72999(9) 0.20121(4) 0.56697(7) 0.063(5) Uiso 0.486(7) 1 d PR B 2
H446 H 0.7785 0.2118 0.5518 0.075 Uiso 0.486(7) 1 calc PR B 2
O100 O 0.88447(9) 0.19713(4) 1.12374(7) 0.0477(12) Uani 1 1 d R . .
O101 O 0.80284(9) 0.23941(4) 0.90724(7) 0.0527(13) Uani 1 1 d R . .
O102 O 0.99016(9) 0.07839(4) 1.04669(7) 0.0381(11) Uani 1 1 d R . .
O200 O 0.95418(9) 0.06040(4) 0.88331(7) 0.0379(10) Uani 1 1 d R . .
O201 O 0.64638(9) 0.18738(4) 0.78681(7) 0.0542(13) Uani 1 1 d R . .
O202 O 0.91245(9) 0.18653(4) 0.76369(7) 0.0483(12) Uani 1 1 d R . .
O300 O 0.65213(9) 0.20123(4) 0.95337(7) 0.0500(13) Uani 1 1 d R . .
O301 O 0.55148(9) 0.08605(4) 0.84212(7) 0.0466(12) Uani 1 1 d R . .
O302 O 0.82460(9) 0.03017(4) 0.96452(7) 0.0362(10) Uani 1 1 d R . .
C1 C 1.03515(9) 0.24282(4) 0.96160(7) 0.0336(14) Uani 1 1 d R . .
C2 C 1.05949(9) 0.24578(4) 0.89803(7) 0.0403(16) Uani 1 1 d R . .
C3 C 1.05373(9) 0.28487(4) 0.85254(7) 0.0486(18) Uani 1 1 d R . .
H3A H 0.9953 0.2988 0.8474 0.058 Uiso 1 1 calc R . .
H3B H 1.1033 0.3038 0.8795 0.058 Uiso 1 1 calc R . .
C4 C 1.0607(5) 0.2766(2) 0.7756(4) 0.055(2) Uani 1 1 d . . .
H4A H 1.0049 0.2626 0.7447 0.066 Uiso 1 1 calc R . .
H4B H 1.0660 0.3032 0.7514 0.066 Uiso 1 1 calc R . .
C5 C 1.1417(5) 0.2502(2) 0.7807(4) 0.052(2) Uani 1 1 d . . .
H5A H 1.1502 0.2483 0.7311 0.063 Uiso 1 1 calc R . .
H5B H 1.1968 0.2630 0.8153 0.063 Uiso 1 1 calc R . .
C6 C 1.1294(5) 0.2079(2) 0.8077(4) 0.0396(16) Uani 1 1 d . . .
H6A H 1.1881 0.1931 0.8210 0.048 Uiso 1 1 calc R . .
H6B H 1.0854 0.1925 0.7669 0.048 Uiso 1 1 calc R . .
C7 C 1.0953(4) 0.20850(19) 0.8753(4) 0.0368(15) Uani 1 1 d . . .
C8 C 1.0928(4) 0.17415(19) 0.9185(4) 0.0329(14) Uani 1 1 d . . .
C9 C 1.1210(4) 0.13256(19) 0.9108(4) 0.0359(15) Uani 1 1 d . . .
C10 C 1.1469(4) 0.10186(16) 0.9684(3) 0.0250(12) Uani 1 1 d . . .
H10 H 1.1469 0.1059 1.0181 0.030 Uiso 1 1 calc R . .
C11 C 1.1725(4) 0.0645(2) 0.9403(4) 0.0413(16) Uani 1 1 d . . .
H11 H 1.1910 0.0404 0.9698 0.050 Uiso 1 1 calc R . .
C12 C 1.1682(4) 0.0664(2) 0.8682(4) 0.0440(17) Uani 1 1 d . . .
H12 H 1.1823 0.0438 0.8418 0.053 Uiso 1 1 calc R . .
C13 C 1.0080(4) 0.27412(19) 1.0036(4) 0.0398(16) Uani 1 1 d . . .
C14 C 0.9992(4) 0.27083(19) 1.0727(4) 0.0372(15) Uani 1 1 d . . .
H14 H 1.0122 0.2461 1.1011 0.045 Uiso 1 1 calc R . .
C15 C 0.9696(5) 0.3067(2) 1.0983(4) 0.0509(19) Uani 1 1 d . . .
H15 H 0.9599 0.3086 1.1453 0.061 Uiso 1 1 calc R . .
C16 C 0.9562(7) 0.3377(2) 1.0513(5) 0.068(3) Uani 1 1 d . . .
H16 H 0.9374 0.3644 1.0609 0.082 Uiso 1 1 calc R . .
C17 C 1.1305(4) 0.18392(19) 1.0744(4) 0.0341(14) Uani 1 1 d . . .
C18 C 1.1239(4) 0.16021(18) 1.1319(4) 0.0353(15) Uani 1 1 d . . .
H18 H 1.0685 0.1465 1.1280 0.042 Uiso 1 1 calc R . .
C19 C 1.1981(5) 0.1559(2) 1.1968(4) 0.0468(18) Uani 1 1 d . . .
H19 H 1.1920 0.1395 1.2365 0.056 Uiso 1 1 calc R . .
C20 C 1.2790(6) 0.1749(3) 1.2040(5) 0.066(2) Uani 1 1 d . . .
H20 H 1.3301 0.1715 1.2472 0.079 Uiso 1 1 calc R . .
C21 C 1.2827(5) 0.1992(4) 1.1458(5) 0.087(3) Uani 1 1 d . . .
H21 H 1.3373 0.2137 1.1502 0.105 Uiso 1 1 calc R . .
C22 C 1.2117(5) 0.2034(3) 1.0819(5) 0.064(2) Uani 1 1 d . . .
H22 H 1.2183 0.2198 1.0425 0.077 Uiso 1 1 calc R . .
C31 C 0.6441(5) 0.1150(2) 0.6594(4) 0.0503(19) Uani 1 1 d . . .
C32 C 0.5632(5) 0.0946(3) 0.6520(5) 0.059(2) Uani 1 1 d . B .
C33 C 0.4709(6) 0.1086(3) 0.6029(6) 0.082(3) Uani 1 1 d . . .
H33A H 0.4734 0.1130 0.5519 0.099 Uiso 1 1 calc R B .
H33B H 0.4562 0.1354 0.6216 0.099 Uiso 1 1 calc R . .
C34 C 0.3959(8) 0.0781(4) 0.6000(11) 0.221(11) Uani 1 1 d . B .
H34A H 0.3572 0.0908 0.6269 0.265 Uiso 1 1 calc R . .
H34B H 0.3580 0.0757 0.5473 0.265 Uiso 1 1 calc R . .
C35 C 0.4138(7) 0.0417(4) 0.6249(8) 0.134(6) Uani 1 1 d . . .
H35A H 0.4157 0.0246 0.5821 0.161 Uiso 1 1 calc R B .
H35B H 0.3600 0.0324 0.6380 0.161 Uiso 1 1 calc R . .
C36 C 0.4962(5) 0.0288(3) 0.6898(4) 0.055(2) Uani 1 1 d . B .
H36A H 0.4817 0.0310 0.7369 0.066 Uiso 1 1 calc R . .
H36B H 0.5117 -0.0003 0.6834 0.066 Uiso 1 1 calc R . .
C37 C 0.5757(5) 0.0560(2) 0.6933(4) 0.0407(16) Uani 1 1 d . . .
C38 C 0.6636(4) 0.0468(2) 0.7354(4) 0.0436(17) Uani 1 1 d . B .
C39 C 0.6956(5) 0.0106(2) 0.7799(4) 0.0401(16) Uani 1 1 d . . .
C40 C 0.7869(4) -0.00547(18) 0.7974(4) 0.0357(15) Uani 1 1 d . B .
H40 H 0.8342 0.0056 0.7814 0.043 Uiso 1 1 calc R . .
C41 C 0.7932(6) -0.0424(2) 0.8450(4) 0.053(2) Uani 1 1 d . . .
H41 H 0.8480 -0.0575 0.8653 0.064 Uiso 1 1 calc R B .
C42 C 0.7161(7) -0.0527(2) 0.8568(4) 0.062(2) Uani 1 1 d . B .
H42 H 0.7102 -0.0763 0.8847 0.074 Uiso 1 1 calc R . .
C47 C 0.8049(5) 0.0685(2) 0.6761(4) 0.0510(19) Uani 1 1 d . . .
C48 C 0.8968(5) 0.0764(2) 0.6942(4) 0.0458(17) Uani 1 1 d . B .
H48 H 0.9254 0.0935 0.7356 0.055 Uiso 1 1 calc R . .
C49 C 0.9489(6) 0.0596(2) 0.6525(4) 0.056(2) Uani 1 1 d . . .
H49 H 1.0125 0.0645 0.6665 0.068 Uiso 1 1 calc R B .
C50 C 0.9069(8) 0.0361(4) 0.5915(6) 0.100(4) Uani 1 1 d . B .
H50 H 0.9408 0.0259 0.5613 0.120 Uiso 1 1 calc R . .
C51 C 0.8180(9) 0.0273(5) 0.5740(7) 0.137(5) Uani 1 1 d . . .
H51 H 0.7897 0.0108 0.5315 0.165 Uiso 1 1 calc R B .
C52 C 0.7672(8) 0.0420(4) 0.6169(6) 0.114(4) Uani 1 1 d . B .
H52 H 0.7055 0.0338 0.6056 0.137 Uiso 1 1 calc R . .
C61 C 0.6280(4) 0.13924(18) 1.0889(4) 0.0360(15) Uani 1 1 d . . .
C62 C 0.6745(4) 0.1588(2) 1.1524(4) 0.0429(17) Uani 1 1 d . A .
C63 C 0.6366(5) 0.1936(3) 1.1858(5) 0.067(3) Uani 1 1 d . . .
H63A H 0.6216 0.2169 1.1503 0.080 Uiso 1 1 calc R A .
H63B H 0.5795 0.1843 1.1938 0.080 Uiso 1 1 calc R . .
C64 C 0.7008(6) 0.2083(3) 1.2582(6) 0.084(3) Uani 1 1 d . A .
H64A H 0.7052 0.2386 1.2544 0.101 Uiso 1 1 calc R . .
H64B H 0.6716 0.2028 1.2968 0.101 Uiso 1 1 calc R . .
C65 C 0.7799(11) 0.1949(7) 1.2826(10) 0.353(14) Uani 1 1 d . . .
H65A H 0.7882 0.1884 1.3354 0.423 Uiso 1 1 calc R A .
H65B H 0.8185 0.2193 1.2833 0.423 Uiso 1 1 calc R . .
C66 C 0.8247(6) 0.1620(3) 1.2581(5) 0.064(2) Uani 1 1 d . A .
H66A H 0.8409 0.1403 1.2968 0.076 Uiso 1 1 calc R . .
H66B H 0.8817 0.1725 1.2517 0.076 Uiso 1 1 calc R . .
C67 C 0.7665(4) 0.1433(2) 1.1855(4) 0.0387(15) Uani 1 1 d . . .
C68 C 0.7897(4) 0.1107(2) 1.1503(4) 0.0350(15) Uani 1 1 d . A .
C69 C 0.8712(4) 0.08639(19) 1.1730(3) 0.0344(14) Uani 1 1 d . . .
C70 C 0.8791(4) 0.04463(18) 1.1489(3) 0.0309(14) Uani 1 1 d . A .
H70 H 0.8313 0.0297 1.1146 0.037 Uiso 1 1 calc R . .
C71 C 0.9684(5) 0.0288(2) 1.1834(4) 0.0447(17) Uani 1 1 d . . .
H71 H 0.9880 0.0027 1.1712 0.054 Uiso 1 1 calc R A .
C72 C 1.0217(5) 0.0540(2) 1.2340(5) 0.056(2) Uani 1 1 d . A .
H72 H 1.0816 0.0470 1.2640 0.067 Uiso 1 1 calc R . .
C77 C 0.6556(4) 0.05170(18) 1.0771(4) 0.0341(14) Uani 1 1 d . . .
C78 C 0.6372(4) 0.02149(19) 1.0244(4) 0.0367(15) Uani 1 1 d . A .
H78 H 0.6445 0.0267 0.9772 0.044 Uiso 1 1 calc R . .
C79 C 0.6076(4) -0.0174(2) 1.0399(4) 0.0420(16) Uani 1 1 d . . .
H79 H 0.5938 -0.0385 1.0032 0.050 Uiso 1 1 calc R A .
C80 C 0.5988(5) -0.0246(2) 1.1101(5) 0.051(2) Uani 1 1 d . A .
H80 H 0.5822 -0.0511 1.1227 0.062 Uiso 1 1 calc R . .
C81 C 0.6140(5) 0.0066(2) 1.1595(5) 0.055(2) Uani 1 1 d . . .
H81 H 0.6038 0.0020 1.2057 0.066 Uiso 1 1 calc R A .
C82 C 0.6434(5) 0.0440(2) 1.1457(4) 0.0442(17) Uani 1 1 d . A .
H82 H 0.6556 0.0649 1.1826 0.053 Uiso 1 1 calc R . .
C100 C 0.8928(4) 0.18133(19) 1.0734(4) 0.0371(15) Uani 1 1 d . . .
C101 C 0.8350(5) 0.2085(2) 0.9310(4) 0.0396(16) Uani 1 1 d . . .
C102 C 0.9523(4) 0.10735(19) 1.0204(3) 0.0319(14) Uani 1 1 d . . .
C200 C 0.9018(4) 0.08684(19) 0.8695(3) 0.0318(14) Uani 1 1 d . . .
C201 C 0.7075(4) 0.1659(2) 0.8085(4) 0.0417(16) Uani 1 1 d . . .
C202 C 0.8756(4) 0.1636(2) 0.7908(4) 0.0361(15) Uani 1 1 d . . .
C300 C 0.6848(4) 0.16950(19) 0.9504(4) 0.0339(14) Uani 1 1 d . . .
C301 C 0.6207(4) 0.09590(19) 0.8853(4) 0.0349(14) Uani 1 1 d . . .
C302 C 0.7925(4) 0.0615(2) 0.9557(4) 0.0348(15) 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
Ru1 C100 1.890(7) . ?
Ru1 C101 1.921(7) . ?
Ru1 C102 1.958(7) . ?
Ru1 P1 2.3386(17) . ?
Ru1 Ru2 2.8743(9) . ?
Ru1 Ru3 2.8795(10) . ?
Ru2 C202 1.879(7) . ?
Ru2 C201 1.913(7) . ?
Ru2 C200 1.945(6) . ?
Ru2 P2 2.3284(19) . ?
Ru2 Ru3 2.8748(9) . ?
Ru3 C301 1.854(7) . ?
Ru3 C300 1.917(6) . ?
Ru3 C302 1.959(7) . ?
Ru3 P3 2.3397(18) . ?
P1 C8 1.813(6) . ?
P1 C1 1.822(2) . ?
P1 C17 1.836(7) . ?
P2 C38 1.812(7) . ?
P2 C31 1.813(7) . ?
P2 C47 1.819(7) . ?
P3 C68 1.811(7) . ?
P3 C61 1.812(6) . ?
P3 C77 1.849(6) . ?
S1 C12 1.674(7) . ?
S1 C9 1.735(7) . ?
S2 C16 1.714(9) . ?
S2 C13 1.744(7) . ?
S3 C42 1.676(9) . ?
S3 C39 1.734(7) . ?
S6 C72 1.704(8) . ?
S6 C69 1.712(7) . ?
S5 C76 1.684(14) . ?
S5 C73 1.794(14) . ?
C73 C74 1.158(17) . ?
C73 C61 1.578(14) . ?
C74 C75 1.430(15) . ?
C74 H74 0.9500 . ?
C75 C76 1.355(18) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
S51 C576 1.634(7) . ?
S51 C573 1.666(19) . ?
C573 C61 1.361(19) . ?
C573 C574 1.60(3) . ?
C574 C575 1.46(3) . ?
C574 H574 0.9500 . ?
C575 C576 1.51(2) . ?
C575 H575 0.9500 . ?
C576 H576 0.9500 . ?
S4 C46 1.4200 . ?
S4 C43 1.4200 . ?
S4 C44 2.2976 . ?
S4 C45 2.2976 . ?
C43 C44 1.4200 . ?
C43 C31 1.622(7) . ?
C44 C45 1.4199 . ?
C44 H44 0.9500 . ?
C45 C46 1.4200 . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
S41 C443 1.4200 . ?
S41 C446 1.4200 . ?
S41 C444 2.2976 . ?
S41 C445 2.2976 . ?
S41 H44 0.6864 . ?
C443 C444 1.4200 . ?
C443 C31 1.646(7) . ?
C444 C445 1.4200 . ?
C444 H444 0.9500 . ?
C445 C446 1.4200 . ?
C445 H445 0.9500 . ?
C446 H446 0.9500 . ?
O100 C100 1.125(7) . ?
O101 C101 1.146(7) . ?
O102 C102 1.135(7) . ?
O200 C200 1.153(6) . ?
O201 C201 1.143(7) . ?
O202 C202 1.154(7) . ?
O300 C300 1.155(6) . ?
O301 C301 1.171(7) . ?
O302 C302 1.119(7) . ?
C1 C2 1.3738 . ?
C1 C13 1.432(7) . ?
C2 C7 1.451(7) . ?
C2 C3 1.5187 . ?
C3 C4 1.518(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.499(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.497(9) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.530(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.390(9) . ?
C8 C9 1.439(9) . ?
C9 C10 1.438(8) . ?
C10 C11 1.429(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.347(10) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.363(9) . ?
C14 C15 1.390(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.314(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.364(9) . ?
C17 C22 1.374(9) . ?
C18 C19 1.401(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.365(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.369(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.362(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 C32 1.386(10) . ?
C32 C37 1.456(10) . ?
C32 C33 1.510(11) . ?
C33 C34 1.515(13) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.269(15) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.525(12) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.498(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.378(9) . ?
C38 C39 1.438(10) . ?
C39 C40 1.445(9) . ?
C40 C41 1.483(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.326(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C47 C48 1.380(10) . ?
C47 C52 1.387(13) . ?
C48 C49 1.405(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.365(13) . ?
C49 H49 0.9500 . ?
C50 C51 1.343(15) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(14) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C61 C62 1.350(9) . ?
C62 C67 1.456(9) . ?
C62 C63 1.500(9) . ?
C63 C64 1.496(11) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.244(14) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.427(13) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.513(9) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C68 1.355(9) . ?
C68 C69 1.436(9) . ?
C69 C70 1.446(8) . ?
C70 C71 1.427(9) . ?
C70 H70 0.9500 . ?
C71 C72 1.330(10) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C77 C78 1.363(9) . ?
C77 C82 1.394(9) . ?
C78 C79 1.403(9) . ?
C78 H78 0.9500 . ?
C79 C80 1.398(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.345(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.348(9) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C100 Ru1 C101 90.5(3) . . ?
C100 Ru1 C102 96.1(3) . . ?
C101 Ru1 C102 172.5(3) . . ?
C100 Ru1 P1 97.10(19) . . ?
C101 Ru1 P1 91.0(2) . . ?
C102 Ru1 P1 91.83(17) . . ?
C100 Ru1 Ru2 151.45(19) . . ?
C101 Ru1 Ru2 78.2(2) . . ?
C102 Ru1 Ru2 94.27(17) . . ?
P1 Ru1 Ru2 109.11(5) . . ?
C100 Ru1 Ru3 94.93(18) . . ?
C101 Ru1 Ru3 92.48(19) . . ?
C102 Ru1 Ru3 83.37(16) . . ?
P1 Ru1 Ru3 167.46(5) . . ?
Ru2 Ru1 Ru3 59.951(18) . . ?
C202 Ru2 C201 92.2(3) . . ?
C202 Ru2 C200 96.8(3) . . ?
C201 Ru2 C200 170.9(3) . . ?
C202 Ru2 P2 98.1(2) . . ?
C201 Ru2 P2 89.3(2) . . ?
C200 Ru2 P2 90.84(18) . . ?
C202 Ru2 Ru1 93.2(2) . . ?
C201 Ru2 Ru1 97.3(2) . . ?
C200 Ru2 Ru1 80.87(18) . . ?
P2 Ru2 Ru1 166.75(5) . . ?
C202 Ru2 Ru3 149.1(2) . . ?
C201 Ru2 Ru3 77.4(2) . . ?
C200 Ru2 Ru3 93.99(17) . . ?
P2 Ru2 Ru3 110.63(5) . . ?
Ru1 Ru2 Ru3 60.11(2) . . ?
C301 Ru3 C300 92.6(3) . . ?
C301 Ru3 C302 94.8(3) . . ?
C300 Ru3 C302 172.2(3) . . ?
C301 Ru3 P3 98.9(2) . . ?
C300 Ru3 P3 88.7(2) . . ?
C302 Ru3 P3 92.58(19) . . ?
C301 Ru3 Ru2 93.7(2) . . ?
C300 Ru3 Ru2 95.22(19) . . ?
C302 Ru3 Ru2 81.91(18) . . ?
P3 Ru3 Ru2 166.68(4) . . ?
C301 Ru3 Ru1 151.3(2) . . ?
C300 Ru3 Ru1 79.87(18) . . ?
C302 Ru3 Ru1 92.48(17) . . ?
P3 Ru3 Ru1 108.50(4) . . ?
Ru2 Ru3 Ru1 59.93(2) . . ?
C8 P1 C1 92.3(2) . . ?
C8 P1 C17 102.2(3) . . ?
C1 P1 C17 104.8(2) . . ?
C8 P1 Ru1 121.1(2) . . ?
C1 P1 Ru1 115.06(9) . . ?
C17 P1 Ru1 117.5(2) . . ?
C38 P2 C31 91.8(3) . . ?
C38 P2 C47 103.3(3) . . ?
C31 P2 C47 103.1(4) . . ?
C38 P2 Ru2 120.8(2) . . ?
C31 P2 Ru2 115.7(3) . . ?
C47 P2 Ru2 117.9(3) . . ?
C68 P3 C61 90.8(3) . . ?
C68 P3 C77 102.0(3) . . ?
C61 P3 C77 104.2(3) . . ?
C68 P3 Ru3 120.0(2) . . ?
C61 P3 Ru3 117.2(2) . . ?
C77 P3 Ru3 118.1(2) . . ?
C12 S1 C9 93.4(3) . . ?
C16 S2 C13 91.7(4) . . ?
C42 S3 C39 93.2(4) . . ?
C72 S6 C69 93.5(3) . . ?
C76 S5 C73 89.4(6) . . ?
C74 C73 C61 126.5(12) . . ?
C74 C73 S5 115.3(11) . . ?
C61 C73 S5 117.8(8) . . ?
C73 C74 C75 111.3(12) . . ?
C73 C74 H74 124.3 . . ?
C75 C74 H74 124.3 . . ?
C76 C75 C74 115.9(11) . . ?
C76 C75 H75 122.0 . . ?
C74 C75 H75 122.0 . . ?
C75 C76 S5 107.7(10) . . ?
C75 C76 H76 126.1 . . ?
S5 C76 H76 126.1 . . ?
C576 S51 C573 97.5(7) . . ?
C61 C573 C574 126.0(15) . . ?
C61 C573 S51 132.6(14) . . ?
C574 C573 S51 101.2(13) . . ?
C575 C574 C573 122.1(19) . . ?
C575 C574 H574 119.0 . . ?
C573 C574 H574 119.0 . . ?
C574 C575 C576 95.1(16) . . ?
C574 C575 H575 132.4 . . ?
C576 C575 H575 132.4 . . ?
C575 C576 S51 121.3(9) . . ?
C575 C576 H576 119.4 . . ?
S51 C576 H576 119.4 . . ?
C46 S4 C43 108.0 . . ?
C46 S4 C44 72.0 . . ?
C43 S4 C44 36.0 . . ?
C46 S4 C45 36.0 . . ?
C43 S4 C45 72.0 . . ?
C44 S4 C45 36.0 . . ?
C44 C43 S4 108.0 . . ?
C44 C43 C31 113.7(3) . . ?
S4 C43 C31 136.7(3) . . ?
C45 C44 C43 108.0 . . ?
C45 C44 S4 72.0 . . ?
C43 C44 S4 36.0 . . ?
C45 C44 H44 126.0 . . ?
C43 C44 H44 126.0 . . ?
S4 C44 H44 162.0 . . ?
C44 C45 C46 108.0 . . ?
C44 C45 S4 72.0 . . ?
C46 C45 S4 36.0 . . ?
C44 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
S4 C45 H45 162.0 . . ?
S4 C46 C45 108.0 . . ?
S4 C46 H46 126.0 . . ?
C45 C46 H46 126.0 . . ?
C443 S41 C446 108.0 . . ?
C443 S41 C444 36.0 . . ?
C446 S41 C444 72.0 . . ?
C443 S41 C445 72.0 . . ?
C446 S41 C445 36.0 . . ?
C444 S41 C445 36.0 . . ?
C443 S41 H44 140.7 . . ?
C446 S41 H44 107.1 . . ?
C444 S41 H44 162.9 . . ?
C445 S41 H44 140.6 . . ?
S41 C443 C444 108.0 . . ?
S41 C443 C31 108.1(3) . . ?
C444 C443 C31 143.9(3) . . ?
C445 C444 C443 108.0 . . ?
C445 C444 S41 72.0 . . ?
C443 C444 S41 36.0 . . ?
C445 C444 H444 126.0 . . ?
C443 C444 H444 126.0 . . ?
S41 C444 H444 162.0 . . ?
C444 C445 C446 108.0 . . ?
C444 C445 S41 72.0 . . ?
C446 C445 S41 36.0 . . ?
C444 C445 H445 126.0 . . ?
C446 C445 H445 126.0 . . ?
S41 C445 H445 162.0 . . ?
C445 C446 S41 108.0 . . ?
C445 C446 H446 126.0 . . ?
S41 C446 H446 126.0 . . ?
C2 C1 C13 130.3(3) . . ?
C2 C1 P1 107.68(7) . . ?
C13 C1 P1 121.9(3) . . ?
C1 C2 C7 116.0(2) . . ?
C1 C2 C3 124.9 . . ?
C7 C2 C3 119.1(2) . . ?
C4 C3 C2 112.9(3) . . ?
C4 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C5 C4 C3 110.5(6) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C6 C5 C4 110.5(6) . . ?
C6 C5 H5A 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C6 C5 H5B 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C5 C6 C7 112.9(6) . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
C7 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C2 114.1(5) . . ?
C8 C7 C6 124.3(6) . . ?
C2 C7 C6 121.6(5) . . ?
C7 C8 C9 128.6(6) . . ?
C7 C8 P1 108.7(5) . . ?
C9 C8 P1 122.5(5) . . ?
C10 C9 C8 126.3(6) . . ?
C10 C9 S1 109.2(5) . . ?
C8 C9 S1 124.4(5) . . ?
C11 C10 C9 110.4(6) . . ?
C11 C10 H10 124.8 . . ?
C9 C10 H10 124.8 . . ?
C12 C11 C10 114.0(6) . . ?
C12 C11 H11 123.0 . . ?
C10 C11 H11 123.0 . . ?
C11 C12 S1 112.9(5) . . ?
C11 C12 H12 123.5 . . ?
S1 C12 H12 123.5 . . ?
C14 C13 C1 127.9(5) . . ?
C14 C13 S2 108.4(5) . . ?
C1 C13 S2 123.7(5) . . ?
C13 C14 C15 114.4(6) . . ?
C13 C14 H14 122.8 . . ?
C15 C14 H14 122.8 . . ?
C16 C15 C14 113.7(7) . . ?
C16 C15 H15 123.1 . . ?
C14 C15 H15 123.1 . . ?
C15 C16 S2 111.8(6) . . ?
C15 C16 H16 124.1 . . ?
S2 C16 H16 124.1 . . ?
C18 C17 C22 118.2(7) . . ?
C18 C17 P1 122.3(5) . . ?
C22 C17 P1 119.4(6) . . ?
C17 C18 C19 120.6(6) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 116.7(8) . . ?
C19 C20 H20 121.7 . . ?
C21 C20 H20 121.7 . . ?
C22 C21 C20 123.0(8) . . ?
C22 C21 H21 118.5 . . ?
C20 C21 H21 118.5 . . ?
C21 C22 C17 120.3(8) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?
C32 C31 C43 112.5(6) . . ?
C32 C31 C443 120.8(6) . . ?
C43 C31 C443 10.3 . . ?
C32 C31 P2 109.6(5) . . ?
C43 C31 P2 137.8(5) . . ?
C443 C31 P2 128.9(4) . . ?
C31 C32 C37 113.2(7) . . ?
C31 C32 C33 124.8(7) . . ?
C37 C32 C33 121.9(7) . . ?
C32 C33 C34 113.2(8) . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33B 108.9 . . ?
C34 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 121.2(11) . . ?
C35 C34 H34A 107.0 . . ?
C33 C34 H34A 107.0 . . ?
C35 C34 H34B 107.0 . . ?
C33 C34 H34B 107.0 . . ?
H34A C34 H34B 106.8 . . ?
C34 C35 C36 125.7(11) . . ?
C34 C35 H35A 105.9 . . ?
C36 C35 H35A 105.9 . . ?
C34 C35 H35B 105.9 . . ?
C36 C35 H35B 105.9 . . ?
H35A C35 H35B 106.2 . . ?
C37 C36 C35 110.2(7) . . ?
C37 C36 H36A 109.6 . . ?
C35 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
C35 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C38 C37 C32 115.9(6) . . ?
C38 C37 C36 123.3(6) . . ?
C32 C37 C36 120.8(6) . . ?
C37 C38 C39 127.7(6) . . ?
C37 C38 P2 108.6(5) . . ?
C39 C38 P2 123.6(5) . . ?
C38 C39 C40 124.1(6) . . ?
C38 C39 S3 125.0(5) . . ?
C40 C39 S3 110.8(5) . . ?
C39 C40 C41 107.7(6) . . ?
C39 C40 H40 126.2 . . ?
C41 C40 H40 126.2 . . ?
C42 C41 C40 114.5(7) . . ?
C42 C41 H41 122.8 . . ?
C40 C41 H41 122.8 . . ?
C41 C42 S3 113.8(6) . . ?
C41 C42 H42 123.1 . . ?
S3 C42 H42 123.1 . . ?
C48 C47 C52 117.0(8) . . ?
C48 C47 P2 122.2(6) . . ?
C52 C47 P2 120.7(7) . . ?
C47 C48 C49 121.4(7) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 119.0(8) . . ?
C50 C49 H49 120.5 . . ?
C48 C49 H49 120.5 . . ?
C51 C50 C49 120.4(9) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 120.8(10) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 121.0(10) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C62 C61 C573 123.4(10) . . ?
C62 C61 C73 132.4(7) . . ?
C573 C61 C73 11.9(10) . . ?
C62 C61 P3 110.3(5) . . ?
C573 C61 P3 125.9(9) . . ?
C73 C61 P3 117.2(6) . . ?
C61 C62 C67 113.4(6) . . ?
C61 C62 C63 123.9(6) . . ?
C67 C62 C63 122.7(6) . . ?
C64 C63 C62 112.9(7) . . ?
C64 C63 H63A 109.0 . . ?
C62 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
C62 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C65 C64 C63 121.5(9) . . ?
C65 C64 H64A 106.9 . . ?
C63 C64 H64A 106.9 . . ?
C65 C64 H64B 106.9 . . ?
C63 C64 H64B 106.9 . . ?
H64A C64 H64B 106.7 . . ?
C64 C65 C66 131.6(11) . . ?
C64 C65 H65A 104.4 . . ?
C66 C65 H65A 104.4 . . ?
C64 C65 H65B 104.4 . . ?
C66 C65 H65B 104.4 . . ?
H65A C65 H65B 105.6 . . ?
C65 C66 C67 112.5(8) . . ?
C65 C66 H66A 109.1 . . ?
C67 C66 H66A 109.1 . . ?
C65 C66 H66B 109.1 . . ?
C67 C66 H66B 109.1 . . ?
H66A C66 H66B 107.8 . . ?
C68 C67 C62 115.7(6) . . ?
C68 C67 C66 125.8(6) . . ?
C62 C67 C66 118.3(6) . . ?
C67 C68 C69 128.6(6) . . ?
C67 C68 P3 108.6(5) . . ?
C69 C68 P3 122.7(5) . . ?
C68 C69 C70 125.0(6) . . ?
C68 C69 S6 125.8(5) . . ?
C70 C69 S6 108.9(4) . . ?
C71 C70 C69 111.0(6) . . ?
C71 C70 H70 124.5 . . ?
C69 C70 H70 124.5 . . ?
C72 C71 C70 113.8(7) . . ?
C72 C71 H71 123.1 . . ?
C70 C71 H71 123.1 . . ?
C71 C72 S6 112.5(6) . . ?
C71 C72 H72 123.7 . . ?
S6 C72 H72 123.7 . . ?
C78 C77 C82 119.7(6) . . ?
C78 C77 P3 122.3(5) . . ?
C82 C77 P3 117.9(5) . . ?
C77 C78 C79 119.9(6) . . ?
C77 C78 H78 120.1 . . ?
C79 C78 H78 120.1 . . ?
C80 C79 C78 119.0(7) . . ?
C80 C79 H79 120.5 . . ?
C78 C79 H79 120.5 . . ?
C81 C80 C79 119.2(7) . . ?
C81 C80 H80 120.4 . . ?
C79 C80 H80 120.4 . . ?
C80 C81 C82 122.4(7) . . ?
C80 C81 H81 118.8 . . ?
C82 C81 H81 118.8 . . ?
C81 C82 C77 119.7(7) . . ?
C81 C82 H82 120.2 . . ?
C77 C82 H82 120.2 . . ?
O100 C100 Ru1 172.4(5) . . ?
O101 C101 Ru1 173.2(5) . . ?
O102 C102 Ru1 174.5(5) . . ?
O200 C200 Ru2 173.3(5) . . ?
O201 C201 Ru2 174.0(6) . . ?
O202 C202 Ru2 175.9(5) . . ?
O300 C300 Ru3 173.8(5) . . ?
O301 C301 Ru3 176.5(5) . . ?
O302 C302 Ru3 172.6(5) . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.61
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         3.409
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_Compound_4
_database_code_depnum_ccdc_archive 'CCDC 1821695'
_audit_update_record             
;
2018-02-06 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_audit_creation_date             2017-11-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C43 H33 O5 P Ru2 S4'
_chemical_formula_sum            'C43 H33 O5 P Ru2 S4'
_chemical_formula_weight         991.11
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.12424 0.12443 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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

_symmetry_Int_Tables_number      14
_cell_length_a                   10.9476(5)
_cell_length_b                   18.3390(9)
_cell_length_c                   19.9476(9)
_cell_angle_alpha                90
_cell_angle_beta                 100.314(2)
_cell_angle_gamma                90
_cell_volume                     3940.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8134
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      26.43
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.066
_exptl_crystal_density_diffrn    1.6707
_exptl_crystal_F_000             1985.1407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   'Sheldrick,G.M.(2002). SADABS, Bruker AXS Inc.'
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26445
_diffrn_reflns_theta_full        26.4359
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         2.35
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.9958
_diffrn_measured_fraction_theta_max 0.9958
_diffrn_radiation_collimation    ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by SAINT Bruker-AXS'
_diffrn_orient_matrix_UB_11      -0.41612E-2
_diffrn_orient_matrix_UB_12      -0.496756E-1
_diffrn_orient_matrix_UB_13      0.201428E-1
_diffrn_orient_matrix_UB_21      -0.526547E-1
_diffrn_orient_matrix_UB_22      0.196867E-1
_diffrn_orient_matrix_UB_23      0.319373E-1
_diffrn_orient_matrix_UB_31      -0.763561E-1
_diffrn_orient_matrix_UB_32      -0.108686E-1
_diffrn_orient_matrix_UB_33      -0.342147E-1
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              22
_reflns_limit_k_min              0
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                7681
_reflns_number_total             8075
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.6416
_refine_diff_density_min         -0.6134
_refine_diff_density_rms         0.1052
_refine_ls_d_res_high            0.7982
_refine_ls_d_res_low             8.6520
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0594
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    94
_refine_ls_number_parameters     545
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     223
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.0440
_refine_ls_shift/su_max          0.0463
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0154P)²+9.2597P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0650
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 C13A, S2A, C14A, C15A, C16A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C13B, S2B, C14B, C15B, C16B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4A, C35B, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S4B, C35B, C36B, C37B, C38B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30A, S3A, C31A, C32A, C33A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C30B, S3B, C31B, C32B, C33B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C13A \\sim S2A \\sim C14A \\sim C15A \\sim C16A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C13B \\sim S2B \\sim C14B \\sim C15B \\sim C16B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
S4A \\sim C35A \\sim C36A \\sim C37A \\sim C38A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
S4B \\sim C35A \\sim C36B \\sim C37B \\sim C38B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C30A \\sim S3A \\sim C31A \\sim C32A \\sim C33A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C30B \\sim S3B \\sim C31B \\sim C32B \\sim C33B: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(S2A) = Uanis(S2B)
Uanis(C13A) = Uanis(C13B)
Uanis(C14A) = Uanis(C14B)
Uanis(C15A) = Uanis(C15B)
Uanis(C16A) = Uanis(C16B)
Uanis(S4A) = Uanis(S4B)
Uanis(C35A) = Uanis(C35B)
Uanis(C36A) = Uanis(C36B)
Uanis(C37A) = Uanis(C37B)
Uanis(C38A) = Uanis(C38B)
Uanis(S3A) = Uanis(S3B)
Uanis(C30A) = Uanis(C30B)
Uanis(C31A) = Uanis(C31B)
Uanis(C32A) = Uanis(C32B)
Uanis(C33A) = Uanis(C33B)
4. Same fragment restrains
{C13B, S2B, C14B, C15B, C16B} sigma for 1-2: 0.02, 1-3: 0.04
{C13A, S2A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as
{C13A, S2A, C14A, C15A, C16A}
{S3B, C30B, C31B, C32B, C33B} sigma for 1-2: 0.02, 1-3: 0.04
{S3A, C30A, C31A, C32A, C33A} sigma for 1-2: 0.02, 1-3: 0.04
as
{S3A, C30A, C31A, C32A, C33A}
{S4A, C35B, C36A, C37A, C38A} sigma for 1-2: 0.02, 1-3: 0.04
{S4B, C35B, C36B, C37B, C38B} sigma for 1-2: 0.02, 1-3: 0.04
as
{S4A, C35A, C36A, C37A, C38A}
5. Others
 Sof(S3A)=Sof(C30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=1-FVAR(1)
 Sof(S3B)=Sof(C30B)=Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(H32B)=Sof(C33B)=
 Sof(H33B)=FVAR(1)
 Sof(S4A)=Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=
 Sof(H38A)=1-FVAR(2)
 Sof(S4B)=Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=
 Sof(H38B)=FVAR(2)
 Sof(C13B)=Sof(S2B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=
 Sof(H16B)=1-FVAR(3)
 Sof(C13A)=Sof(S2A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=Sof(C16A)=
 Sof(H16A)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C24(H24a,H24b), C25(H25a,
 H25b), C26(H26a,H26b), C27(H27a,H27b)
6.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C14A(H14A), C15A(H15A), C16A(H16A), C14B(H14B),
 C15B(H15B), C16B(H16B), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
 C31A(H31A), C32A(H32A), C33A(H33A), C31B(H31B), C32B(H32B), C33B(H33B),
 C36A(H36A), C37A(H37A), C38A(H38A), C36B(H36B), C37B(H37B), C38B(H38B)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ru1 Ru 0.8397445(12) 0.2252672(12) 0.3602322(12) 0.01050(5) Uani 1.000000 . . .
Ru2 Ru 0.9355312(12) 0.3574321(12) 0.4024795(12) 0.01165(5) Uani 1.000000 . . .
P1 P 0.6803497(12) 0.1459716(12) 0.3705701(12) 0.01183(10) Uani 1.000000 . . .
S1 S 0.6203303(12) 0.0067507(12) 0.1809381(12) 0.02279(11) Uani 1.000000 . . .
C1 C 0.4925401(12) 0.1264200(12) 0.2713899(12) 0.01652(19) Uani 1.000000 . . .
C2 C 0.4104100(12) 0.1081601(12) 0.2039099(12) 0.0208(2) Uani 1.000000 . . .
H2a H 0.4575776(12) 0.1147199(12) 0.1675614(12) 0.0250(2) Uiso 1.000000 R . .
H2b H 0.3863130(12) 0.0572782(12) 0.2042039(12) 0.0250(2) Uiso 1.000000 R . .
C3 C 0.2933401(12) 0.1553499(12) 0.1891702(12) 0.0256(2) Uani 1.000000 . . .
H3a H 0.3152940(12) 0.2046511(12) 0.1783002(12) 0.0307(2) Uiso 1.000000 R . .
H3b H 0.2368454(12) 0.1358702(12) 0.1502514(12) 0.0307(2) Uiso 1.000000 R . .
C4 C 0.2303099(12) 0.1563399(12) 0.2510201(12) 0.0254(2) Uani 1.000000 . . .
H4a H 0.1503855(12) 0.1804114(12) 0.2396302(12) 0.0305(2) Uiso 1.000000 R . .
H4b H 0.2164100(12) 0.1067653(12) 0.2648546(12) 0.0305(2) Uiso 1.000000 R . .
C5 C 0.3120200(12) 0.1968298(12) 0.3096200(12) 0.0198(2) Uani 1.000000 . . .
H5a H 0.3094674(12) 0.2485865(12) 0.2994401(12) 0.0237(2) Uiso 1.000000 R . .
H5b H 0.2780386(12) 0.1899134(12) 0.3508627(12) 0.0237(2) Uiso 1.000000 R . .
C6 C 0.4455600(12) 0.1717801(12) 0.3224000(12) 0.01557(19) Uani 1.000000 . . .
C7 C 0.6105601(12) 0.1011802(12) 0.2910699(12) 0.01527(19) Uani 1.000000 . . .
C8 C 0.6784400(12) 0.0472298(12) 0.2594002(12) 0.01497(19) Uani 1.000000 . . .
C9 C 0.7910199(12) 0.0160202(12) 0.2860699(12) 0.0211(2) Uani 1.000000 . . .
H9 H 0.8374783(12) 0.0295209(12) 0.3279217(12) 0.0253(2) Uiso 1.000000 R . .
C10 C 0.8297201(12) -0.0382799(12) 0.2442898(12) 0.0239(2) Uani 1.000000 . . .
H10 H 0.9043812(12) -0.0634585(12) 0.2551801(12) 0.0286(2) Uiso 1.000000 R . .
C11 C 0.7455300(12) -0.0496099(12) 0.1863401(12) 0.0247(2) Uani 1.000000 . . .
H11 H 0.7551104(12) -0.0840800(12) 0.1534794(12) 0.0296(2) Uiso 1.000000 R . .
C12 C 0.5308100(12) 0.1845702(12) 0.3803701(12) 0.01405(19) Uani 1.000000 . . .
C13A C 0.5144999(12) 0.2202001(12) 0.4425602(12) 0.01169(19) Uani 0.8963700(12)
D U 1
S2A S 0.3915997(12) 0.2820490(12) 0.4462998(12) 0.02268(12) Uani 0.8963700(12)
D U 1
C14A C 0.5816101(12) 0.2131799(12) 0.5064999(12) 0.0195(2) Uani 0.8963700(12) D
U 1
H14A H 0.6511915(12) 0.1832552(12) 0.5156177(12) 0.0234(2) Uiso 0.8963700(12) R
. 1
C15A C 0.5402799(12) 0.2536400(12) 0.5583601(12) 0.0190(2) Uani 0.8963700(12) D
U 1
H15A H 0.5781277(12) 0.2529478(12) 0.6039789(12) 0.0228(2) Uiso 0.8963700(12) R
. 1
C16A C 0.4370600(12) 0.2941100(12) 0.5327500(12) 0.0221(2) Uani 0.8963700(12) D
U 1
H16A H 0.3964522(12) 0.3244687(12) 0.5589901(12) 0.0266(2) Uiso 0.8963700(12) R
. 1
C13B C 0.4898700(12) 0.2346200(12) 0.4422800(12) 0.01169(19) Uani 0.1036300(12)
D U 2
S2B S 0.6020300(12) 0.1985500(12) 0.5214700(12) 0.02268(12) Uani 0.1036300(12)
D U 2
C14B C 0.4390400(12) 0.2843600(12) 0.4496300(12) 0.0195(2) Uani 0.1036300(12) D
U 2
H14B H 0.4009522(12) 0.3140751(12) 0.4141957(12) 0.0234(2) Uiso 0.1036300(12) R
. 2
C15B C 0.4378100(12) 0.2979900(12) 0.5171400(12) 0.0190(2) Uani 0.1036300(12) D
U 2
H15B H 0.3838603(12) 0.3310214(12) 0.5319102(12) 0.0228(2) Uiso 0.1036300(12) R
. 2
C16B C 0.5093500(12) 0.2649000(12) 0.5534300(12) 0.0221(2) Uani 0.1036300(12) D
U 2
H16B H 0.5191468(12) 0.2727807(12) 0.6001436(12) 0.0266(2) Uiso 0.1036300(12) R
. 2
C17 C 0.7060399(12) 0.0707402(12) 0.4321902(12) 0.01485(19) Uani 1.000000 . . .
C18 C 0.6120499(12) 0.0193201(12) 0.4316501(12) 0.0217(2) Uani 1.000000 . . .
H18 H 0.5388190(12) 0.0233065(12) 0.4000268(12) 0.0260(2) Uiso 1.000000 R . .
C19 C 0.6272200(12) -0.0377901(12) 0.4780699(12) 0.0239(2) Uani 1.000000 . . .
H19 H 0.5650585(12) -0.0725612(12) 0.4769800(12) 0.0287(2) Uiso 1.000000 R . .
C20 C 0.7352599(12) -0.0427700(12) 0.5259901(12) 0.0222(2) Uani 1.000000 . . .
H20 H 0.7445328(12) -0.0801388(12) 0.5580182(12) 0.0266(2) Uiso 1.000000 R . .
C21 C 0.8296301(12) 0.0076502(12) 0.5264597(12) 0.0220(2) Uani 1.000000 . . .
H21 H 0.9023742(12) 0.0037516(12) 0.5584674(12) 0.0264(2) Uiso 1.000000 R . .
C22 C 0.8157500(12) 0.0641000(12) 0.4791299(12) 0.01770(19) Uani 1.000000 . . .
H22 H 0.8798046(12) 0.0973565(12) 0.4788969(12) 0.0212(2) Uiso 1.000000 R . .
C23 C 0.7323100(12) 0.3587301(12) 0.4180898(12) 0.01483(19) Uani 1.000000 . . .
C24 C 0.6525500(12) 0.4259901(12) 0.4232001(12) 0.0196(2) Uani 1.000000 . . .
H24a H 0.6777009(12) 0.4642882(12) 0.3950043(12) 0.0236(2) Uiso 1.000000 R . .
H24b H 0.5666611(12) 0.4140963(12) 0.4050468(12) 0.0236(2) Uiso 1.000000 R . .
C25 C 0.6609500(12) 0.4550701(12) 0.4958801(12) 0.0222(2) Uani 1.000000 . . .
H25a H 0.6401073(12) 0.5065262(12) 0.4940694(12) 0.0266(2) Uiso 1.000000 R . .
H25b H 0.6009110(12) 0.4297988(12) 0.5177997(12) 0.0266(2) Uiso 1.000000 R . .
C26 C 0.7902900(12) 0.4448301(12) 0.5380998(12) 0.0204(2) Uani 1.000000 . . .
H26a H 0.8511969(12) 0.4688838(12) 0.5159055(12) 0.0245(2) Uiso 1.000000 R . .
H26b H 0.7939684(12) 0.4665938(12) 0.5827369(12) 0.0245(2) Uiso 1.000000 R . .
C27 C 0.8196401(12) 0.3638698(12) 0.5455798(12) 0.01772(19) Uani 1.000000 . . .
H27a H 0.9031574(12) 0.3575758(12) 0.5710366(12) 0.0213(2) Uiso 1.000000 R . .
H27b H 0.7626141(12) 0.3409366(12) 0.5711532(12) 0.0213(2) Uiso 1.000000 R . .
C28 C 0.8093701(12) 0.3268200(12) 0.4769398(12) 0.01402(19) Uani 1.000000 . . .
C29 C 0.7420699(12) 0.3245002(12) 0.3552998(12) 0.01351(19) Uani 1.000000 . . .
S3A S 0.5161399(12) 0.3375202(12) 0.2671203(12) 0.02234(14) Uani 0.3137900(12)
D U 1
C30A C 0.6770794(12) 0.3495094(12) 0.2932708(12) 0.01418(19) Uani 0.3137900(12)
D U 1
C31A C 0.7106399(12) 0.3930497(12) 0.2414201(12) 0.0285(2) Uani 0.3137900(12) D
U 1
H31A H 0.7916236(12) 0.4104598(12) 0.2470602(12) 0.0342(2) Uiso 0.3137900(12) R
. 1
C32A C 0.6297000(12) 0.4111800(12) 0.1827800(12) 0.0281(2) Uani 0.3137900(12) D
U 1
H32A H 0.6484328(12) 0.4331175(12) 0.1438218(12) 0.0337(2) Uiso 0.3137900(12) R
. 1
C33A C 0.5204700(12) 0.3907400(12) 0.1939099(12) 0.0248(2) Uani 0.3137900(12) D
U 1
H33A H 0.4480610(12) 0.4037608(12) 0.1643955(12) 0.0298(2) Uiso 0.3137900(12) R
. 1
S3B S 0.7502803(12) 0.3960084(12) 0.2320194(12) 0.02234(14) Uani 0.6862100(12)
D U 2
C30B C 0.6708691(12) 0.3569884(12) 0.2894419(12) 0.01418(19) Uani 0.6862100(12)
D U 2
C31B C 0.5472800(12) 0.3522602(12) 0.2624002(12) 0.0285(2) Uani 0.6862100(12) D
U 2
H31B H 0.4905215(12) 0.3317747(12) 0.2864828(12) 0.0342(2) Uiso 0.6862100(12) R
. 2
C32B C 0.5111500(12) 0.3797099(12) 0.1970299(12) 0.0281(2) Uani 0.6862100(12) D
U 2
H32B H 0.4306007(12) 0.3791514(12) 0.1723293(12) 0.0337(2) Uiso 0.6862100(12) R
. 2
C33B C 0.6121099(12) 0.4076400(12) 0.1746199(12) 0.0248(2) Uani 0.6862100(12) D
U 2
H33B H 0.6074992(12) 0.4306718(12) 0.1327052(12) 0.0298(2) Uiso 0.6862100(12) R
. 2
C34 C 0.8778199(12) 0.2639998(12) 0.4626203(12) 0.01308(19) Uani 1.000000 . . .
S4A S 0.9501500(12) 0.2076000(12) 0.5950599(12) 0.02071(13) Uani 0.1772600(12)
D U 1
C35A C 0.9853300(12) 0.2244700(12) 0.5170102(12) 0.01224(19) Uani 0.1772600(12)
D U 1
C36A C 1.1123800(12) 0.2035100(12) 0.5042600(12) 0.0202(2) Uani 0.1772600(12) D
U 1
H36A H 1.1492612(12) 0.2073931(12) 0.4658803(12) 0.0243(2) Uiso 0.1772600(12) R
. 1
C37A C 1.1595600(12) 0.1740500(12) 0.5749400(12) 0.0291(2) Uani 0.1772600(12) D
U 1
H37A H 1.2406587(12) 0.1569733(12) 0.5860152(12) 0.0349(2) Uiso 0.1772600(12) R
. 1
C38A C 1.0845500(12) 0.1722200(12) 0.6226800(12) 0.0293(2) Uani 0.1772600(12) D
U 1
H38A H 1.1082306(12) 0.1528032(12) 0.6661345(12) 0.0351(2) Uiso 0.1772600(12) R
. 1
S4B S 1.1003303(12) 0.1946492(12) 0.5158893(12) 0.02071(13) Uani 0.8227400(12)
D U 2
C35B C 0.9537901(12) 0.2287300(12) 0.5206297(12) 0.01224(19) Uani 0.8227400(12)
D U 2
C36B C 0.9189400(12) 0.2092801(12) 0.5831199(12) 0.0202(2) Uani 0.8227400(12) D
U 2
H36B H 0.8435038(12) 0.2209998(12) 0.5956688(12) 0.0243(2) Uiso 0.8227400(12) R
. 2
C37B C 1.0178900(12) 0.1683600(12) 0.6249100(12) 0.0291(2) Uani 0.8227400(12) D
U 2
H37B H 1.0123297(12) 0.1516655(12) 0.6682845(12) 0.0349(2) Uiso 0.8227400(12) R
. 2
C38B C 1.1192000(12) 0.1563101(12) 0.5958500(12) 0.0293(2) Uani 0.8227400(12) D
U 2
H38B H 1.1893686(12) 0.1307644(12) 0.6164046(12) 0.0351(2) Uiso 0.8227400(12) R
. 2
C100 C 0.8056900(12) 0.2141699(12) 0.2624300(12) 0.01719(19) Uani 1.000000 . .
.
O100 O 0.7840300(12) 0.2086898(12) 0.2046396(12) 0.02609(19) Uani 1.000000 . .
.
C101 C 0.9660200(12) 0.1514101(12) 0.3655499(12) 0.01540(19) Uani 1.000000 . .
.
O101 O 1.0437000(12) 0.1103098(12) 0.3623296(12) 0.02310(19) Uani 1.000000 . .
.
C200 C 1.0140300(12) 0.3117698(12) 0.3347400(12) 0.01755(19) Uani 1.000000 . .
.
O200 O 1.0774800(12) 0.2993200(12) 0.2958501(12) 0.02314(19) Uani 1.000000 . .
.
C201 C 0.9333601(12) 0.4568599(12) 0.3712797(12) 0.0192(2) Uani 1.000000 . . .
O201 O 0.9298901(12) 0.5160198(12) 0.3547200(12) 0.03131(19) Uani 1.000000 . .
.
C202 C 1.0833100(12) 0.3753598(12) 0.4674602(12) 0.0189(2) Uani 1.000000 . . .
O202 O 1.1700699(12) 0.3854000(12) 0.5075399(12) 0.02851(19) Uani 1.000000 . .
.


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 Ru2 2.71442(11) . ?
Ru1 P1 2.30891(8) . ?
Ru1 C29 2.10409(9) . ?
Ru1 C34 2.13186(9) . ?
Ru1 C100 1.93030(9) . ?
Ru1 C101 1.92468(7) . ?
Ru1 C200 2.60059(9) . ?
Ru2 C23 2.30114(10) . ?
Ru2 C28 2.27233(8) . ?
Ru2 C29 2.24106(9) . ?
Ru2 C34 2.24626(8) . ?
Ru2 C200 1.91871(7) . ?
Ru2 C201 1.92546(9) . ?
Ru2 C202 1.91172(8) . ?
P1 C7 1.82743(7) . ?
P1 C12 1.82592(7) . ?
P1 C17 1.83566(7) . ?
S1 C8 1.74610(7) . ?
S1 C11 1.70461(6) . ?
C1 C2 1.51627(6) . ?
C1 C6 1.47624(5) . ?
C1 C7 1.36238(6) . ?
C2 C3 1.53070(6) . ?
C3 C4 1.51772(6) . ?
C4 C5 1.53085(6) . ?
C5 C6 1.50992(7) . ?
C6 C12 1.36995(6) . ?
C7 C8 1.44856(5) . ?
C8 C9 1.37653(6) . ?
C9 C10 1.41144(5) . ?
C10 C11 1.35919(6) . ?
C12 C13A 1.44122(6) . ?
C12 C13B 1.66333(6) . ?
C13A S2A 1.77152(6) . ?
C13A C14A 1.35925(6) . ?
S2A C16A 1.72137(8) . ?
C14A C15A 1.41176(5) . ?
C15A C16A 1.37187(5) . ?
C13B S2B 1.93546(7) . ?
C13B C14B 1.09199(5) . ?
S2B C16B 1.77429(6) . ?
C14B C15B 1.37210(7) . ?
C15B C16B 1.14134(4) . ?
C17 C18 1.39433(5) . ?
C17 C22 1.38975(6) . ?
C18 C19 1.38811(6) . ?
C19 C20 1.38426(6) . ?
C20 C21 1.38527(5) . ?
C21 C22 1.39096(6) . ?
C23 C24 1.52518(6) . ?
C23 C28 1.44139(6) . ?
C23 C29 1.42203(6) . ?
C24 C25 1.53200(7) . ?
C25 C26 1.52397(7) . ?
C26 C27 1.52078(8) . ?
C27 C28 1.51456(7) . ?
C28 C34 1.43074(6) . ?
C29 C30A 1.39008(6) . ?
C29 C30B 1.52372(6) . ?
S3A C30A 1.75944(8) . ?
S3A C33A 1.76417(7) . ?
C30A C31A 1.40656(5) . ?
C31A C32A 1.37580(6) . ?
C32A C33A 1.30951(6) . ?
S3B C30B 1.71361(6) . ?
S3B C33B 1.73907(7) . ?
C30B C31B 1.36666(6) . ?
C31B C32B 1.38764(6) . ?
C32B C33B 1.36409(5) . ?
C34 C35A 1.62193(6) . ?
C34 C35B 1.45067(6) . ?
S4A C35A 1.69785(8) . ?
S4A C38A 1.61219(6) . ?
C35A C36A 1.50788(7) . ?
C36A C37A 1.51186(7) . ?
C37A C38A 1.36468(6) . ?
S4B C35B 1.73999(7) . ?
S4B C38B 1.72138(7) . ?
C35B C36B 1.41313(6) . ?
C36B C37B 1.45195(5) . ?
C37B C38B 1.35838(6) . ?
C100 O100 1.13901(6) . ?
C101 O101 1.14674(5) . ?
C200 O200 1.15299(5) . ?
C201 O201 1.13276(6) . ?
C202 O202 1.14163(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
P1 Ru1 Ru2 142.2593(11) . . ?
C29 Ru1 Ru2 53.6348(7) . . ?
C29 Ru1 P1 99.3829(9) . . ?
C34 Ru1 Ru2 53.6047(9) . . ?
C34 Ru1 P1 98.3690(12) . . ?
C34 Ru1 C29 76.5368(11) . . ?
C100 Ru1 Ru2 113.6967(12) . . ?
C100 Ru1 P1 90.6628(10) . . ?
C100 Ru1 C29 92.2554(12) . . ?
C100 Ru1 C34 166.5693(15) . . ?
C101 Ru1 Ru2 112.1810(8) . . ?
C101 Ru1 P1 95.6649(11) . . ?
C101 Ru1 C29 164.8468(12) . . ?
C101 Ru1 C34 99.5769(11) . . ?
C101 Ru1 C100 89.3325(13) . . ?
C200 Ru1 Ru2 42.2550(7) . . ?
C200 Ru1 P1 173.9001(13) . . ?
C200 Ru1 C29 81.2438(9) . . ?
C200 Ru1 C34 87.6864(9) . . ?
C200 Ru1 C100 83.2458(10) . . ?
C200 Ru1 C101 83.9832(9) . . ?
C23 Ru2 Ru1 73.8669(8) . . ?
C28 Ru2 Ru1 74.6981(9) . . ?
C28 Ru2 C23 36.7345(7) . . ?
C29 Ru2 Ru1 49.1162(7) . . ?
C29 Ru2 C23 36.4584(8) . . ?
C29 Ru2 C28 64.4431(9) . . ?
C34 Ru2 Ru1 49.8133(9) . . ?
C34 Ru2 C23 64.1781(8) . . ?
C34 Ru2 C28 36.9132(8) . . ?
C34 Ru2 C29 71.5595(9) . . ?
C200 Ru2 Ru1 65.7004(9) . . ?
C200 Ru2 C23 131.7283(12) . . ?
C200 Ru2 C28 138.9203(14) . . ?
C200 Ru2 C29 95.4750(11) . . ?
C200 Ru2 C34 104.3279(13) . . ?
C201 Ru2 Ru1 139.7755(12) . . ?
C201 Ru2 C23 94.4541(10) . . ?
C201 Ru2 C28 118.1295(12) . . ?
C201 Ru2 C29 99.4055(10) . . ?
C201 Ru2 C34 155.0425(13) . . ?
C201 Ru2 C200 99.6042(14) . . ?
C202 Ru2 Ru1 126.6596(12) . . ?
C202 Ru2 C23 128.8871(14) . . ?
C202 Ru2 C28 97.9854(13) . . ?
C202 Ru2 C29 162.2689(15) . . ?
C202 Ru2 C34 93.0881(12) . . ?
C202 Ru2 C200 96.9609(10) . . ?
C202 Ru2 C201 90.9321(11) . . ?
C7 P1 Ru1 114.2573(14) . . ?
C12 P1 Ru1 118.1532(13) . . ?
C12 P1 C7 91.3525(10) . . ?
C17 P1 Ru1 120.3670(9) . . ?
C17 P1 C7 103.4956(14) . . ?
C17 P1 C12 104.6254(14) . . ?
C11 S1 C8 92.3693(12) . . ?
C6 C1 C2 120.7937(13) . . ?
C7 C1 C2 124.181(2) . . ?
C7 C1 C6 114.9804(18) . . ?
C3 C2 C1 112.8727(18) . . ?
C4 C3 C2 109.7256(17) . . ?
C5 C4 C3 109.7527(14) . . ?
C6 C5 C4 113.3957(17) . . ?
C5 C6 C1 120.0896(17) . . ?
C12 C6 C1 114.1748(14) . . ?
C12 C6 C5 125.670(2) . . ?
C1 C7 P1 108.9605(17) . . ?
C8 C7 P1 121.2017(12) . . ?
C8 C7 C1 129.8287(19) . . ?
C7 C8 S1 123.2484(13) . . ?
C9 C8 S1 109.0840(17) . . ?
C9 C8 C7 127.531(2) . . ?
C10 C9 C8 114.0666(18) . . ?
C11 C10 C9 112.3650(15) . . ?
C10 C11 S1 112.0991(18) . . ?
C6 C12 P1 109.3669(17) . . ?
C14A C13A S2A 107.9464(18) . . ?
C16A S2A C13A 92.2304(12) . . ?
C15A C14A C13A 116.5835(16) . . ?
C16A C15A C14A 111.2333(19) . . ?
C15A C16A S2A 112.0038(18) . . ?
C14B C13B S2B 116.103(2) . . ?
C16B S2B C13B 74.8608(11) . . ?
C15B C14B C13B 112.255(2) . . ?
C16B C15B C14B 113.543(2) . . ?
C15B C16B S2B 120.554(2) . . ?
C18 C17 P1 118.6039(14) . . ?
C22 C17 P1 121.8245(15) . . ?
C22 C17 C18 119.571(2) . . ?
C19 C18 C17 120.3405(15) . . ?
C20 C19 C18 119.7227(17) . . ?
C21 C20 C19 120.307(2) . . ?
C22 C21 C20 120.0984(15) . . ?
C21 C22 C17 119.9157(16) . . ?
C24 C23 Ru2 126.6098(14) . . ?
C28 C23 Ru2 70.5458(10) . . ?
C28 C23 C24 122.176(2) . . ?
C29 C23 Ru2 69.4709(10) . . ?
C29 C23 C24 123.3725(18) . . ?
C29 C23 C28 114.3809(17) . . ?
C25 C24 C23 113.9976(16) . . ?
C26 C25 C24 111.8687(15) . . ?
C27 C26 C25 109.4878(15) . . ?
C28 C27 C26 111.6604(18) . . ?
C23 C28 Ru2 72.7198(12) . . ?
C27 C28 Ru2 121.6449(13) . . ?
C27 C28 C23 119.4735(18) . . ?
C34 C28 Ru2 70.5531(13) . . ?
C34 C28 C23 114.545(2) . . ?
C34 C28 C27 125.8001(17) . . ?
Ru2 C29 Ru1 77.2490(8) . . ?
C23 C29 Ru1 117.2784(16) . . ?
C23 C29 Ru2 74.0707(11) . . ?
C33A S3A C30A 90.1369(12) . . ?
C31A C30A S3A 103.4430(14) . . ?
C32A C31A C30A 123.3068(14) . . ?
C33A C32A C31A 104.795(2) . . ?
C32A C33A S3A 117.3486(15) . . ?
C33B S3B C30B 90.3294(11) . . ?
C31B C30B S3B 110.3377(18) . . ?
C32B C31B C30B 116.3190(18) . . ?
C33B C32B C31B 109.4397(14) . . ?
C32B C33B S3B 113.4823(18) . . ?
Ru2 C34 Ru1 76.5820(11) . . ?
C28 C34 Ru1 116.1039(15) . . ?
C28 C34 Ru2 72.5337(13) . . ?
C38A S4A C35A 92.5062(13) . . ?
C36A C35A S4A 118.4082(15) . . ?
C37A C36A C35A 96.0407(17) . . ?
C38A C37A C36A 120.7808(14) . . ?
C37A C38A S4A 112.2104(18) . . ?
C38B S4B C35B 93.1653(14) . . ?
C36B C35B S4B 110.7591(15) . . ?
C37B C36B C35B 110.2060(15) . . ?
C38B C37B C36B 114.917(2) . . ?
C37B C38B S4B 110.9328(15) . . ?
O100 C100 Ru1 178.6977(18) . . ?
O101 C101 Ru1 172.752(2) . . ?
Ru2 C200 Ru1 72.0447(9) . . ?
O200 C200 Ru1 124.2115(18) . . ?
O200 C200 Ru2 163.7417(19) . . ?
O201 C201 Ru2 177.566(2) . . ?
O202 C202 Ru2 178.254(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_U_rigid_atom_site_label_1
_restr_U_rigid_atom_site_label_2
_restr_U_rigid_target_weight_param
_restr_U_rigid_U_parallel
_restr_U_rigid_diff
C13A S2A 0.0100 0.0101 -0.0101
C13A C14A 0.0100 0.0156 -0.0030
C13A C15A 0.0100 0.0143 -0.0006
C13A C16A 0.0100 0.0095 -0.0007
S2A C14A 0.0100 0.0160 0.0025
S2A C15A 0.0100 0.0146 0.0037
S2A C16A 0.0100 0.0121 0.0033
C14A C15A 0.0100 0.0189 0.0020
C14A C16A 0.0100 0.0174 -0.0005
C15A C16A 0.0100 0.0197 -0.0070
C13B S2B 0.0100 0.0150 -0.0057
C13B C14B 0.0100 0.0131 -0.0106
C13B C15B 0.0100 0.0140 -0.0081
C13B C16B 0.0100 0.0111 0.0053
S2B C14B 0.0100 0.0180 0.0040
S2B C15B 0.0100 0.0179 -0.0021
S2B C16B 0.0100 0.0151 -0.0023
C14B C15B 0.0100 0.0177 0.0051
C14B C16B 0.0100 0.0169 0.0033
C15B C16B 0.0100 0.0197 -0.0088
S3A C30A 0.0100 0.0199 0.0070
S3A C31A 0.0100 0.0256 -0.0031
S3A C32A 0.0100 0.0244 -0.0133
S3A C33A 0.0100 0.0158 -0.0066
C30A C31A 0.0100 0.0157 0.0024
C30A C32A 0.0100 0.0173 -0.0132
C30A C33A 0.0100 0.0081 0.0001
C31A C32A 0.0100 0.0235 0.0062
C31A C33A 0.0100 0.0280 0.0143
C32A C33A 0.0100 0.0342 -0.0050
S3B C30B 0.0100 0.0188 -0.0020
S3B C31B 0.0100 0.0250 -0.0031
S3B C32B 0.0100 0.0247 -0.0025
S3B C33B 0.0100 0.0153 0.0049
C30B C31B 0.0100 0.0251 -0.0206
C30B C32B 0.0100 0.0146 -0.0113
C30B C33B 0.0100 0.0108 -0.0011
C31B C32B 0.0100 0.0211 -0.0051
C31B C33B 0.0100 0.0208 -0.0125
C32B C33B 0.0100 0.0351 -0.0053
S4A C37A 0.0100 0.0294 -0.0220
S4A C38A 0.0100 0.0166 -0.0060
C36A C37A 0.0100 0.0119 0.0017
C36A C38A 0.0100 0.0253 -0.0074
C37A C38A 0.0100 0.0373 -0.0105
S4B C35B 0.0100 0.0136 0.0069
S4B C36B 0.0100 0.0230 -0.0028
S4B C37B 0.0100 0.0228 -0.0015
S4B C38B 0.0100 0.0192 -0.0024
C35B C36B 0.0100 0.0198 -0.0094
C35B C37B 0.0100 0.0122 0.0005
C35B C38B 0.0100 0.0105 -0.0018
C36B C37B 0.0100 0.0148 -0.0131
C36B C38B 0.0100 0.0196 -0.0131
C37B C38B 0.0100 0.0404 -0.0029

loop_
_restr_U_similar_atom_site_label_1
_restr_U_similar_atom_site_label_2
_restr_U_similar_weight_param
C13A S2A 0.0400
C13A C14A 0.0400
S2A C16A 0.0400
C14A C15A 0.0400
C15A C16A 0.0400
C13B S2B 0.0400
C13B C14B 0.0400
S2B C16B 0.0400
C14B C15B 0.0400
C15B C16B 0.0400
S3A C30A 0.0400
S3A C33A 0.0400
C30A C31A 0.0400
C31A C32A 0.0400
C32A C33A 0.0400
S3B C30B 0.0400
S3B C33B 0.0400
C30B C31B 0.0400
C31B C32B 0.0400
C32B C33B 0.0400
S4A C35A 0.0400
S4A C38A 0.0400
C35A C36A 0.0400
C36A C37A 0.0400
C37A C38A 0.0400
S4B C38B 0.0400
C36B C37B 0.0400
C37B C38B 0.0400

