# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_sb_am_20s
_database_code_depnum_ccdc_archive 'CCDC 1489487'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 Cl2 O2 P2 Ru S'
_chemical_formula_weight         725.55

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.718(10)
_cell_length_b                   10.552(12)
_cell_length_c                   17.40(2)
_cell_angle_alpha                88.50(4)
_cell_angle_beta                 82.77(4)
_cell_angle_gamma                64.17(3)
_cell_volume                     1592(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    562
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      27.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             738
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21117
_diffrn_reflns_av_R_equivalents  0.3471
_diffrn_reflns_av_sigmaI/netI    0.4574
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.18
_diffrn_reflns_theta_max         27.37
_reflns_number_total             6905
_reflns_number_gt                1810
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0657P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6905
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3591
_refine_ls_R_factor_gt           0.1183
_refine_ls_wR_factor_ref         0.2980
_refine_ls_wR_factor_gt          0.2020
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_restrained_S_all      0.945
_refine_ls_shift/su_max          0.003
_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 1.04946(17) 0.28177(16) 0.26192(9) 0.0544(5) Uani 1 1 d . . .
Cl1 Cl 1.3111(5) 0.2539(7) 0.2258(3) 0.0965(19) Uani 1 1 d . . .
Cl2 Cl 0.9554(6) 0.5045(5) 0.1979(3) 0.0754(14) Uani 1 1 d . . .
S1 S 1.0379(6) 0.3967(6) 0.3797(3) 0.0724(15) Uani 1 1 d . . .
P1 P 1.0542(5) 0.1762(5) 0.1455(3) 0.0507(12) Uani 1 1 d . . .
P2 P 0.7977(5) 0.3105(4) 0.2808(2) 0.0496(12) Uani 1 1 d . . .
O1 O 1.1788(16) 0.0129(15) 0.3440(8) 0.102(5) Uani 1 1 d . . .
O2 O 0.9197(16) 0.3994(16) 0.4417(7) 0.102(5) Uani 1 1 d . . .
C111 C 1.0990(18) -0.0089(16) 0.1529(9) 0.046(4) Uani 1 1 d . . .
C116 C 1.001(2) -0.067(2) 0.1447(9) 0.064(5) Uani 1 1 d . . .
H116 H 0.9039 -0.0090 0.1311 0.077 Uiso 1 1 calc R . .
C115 C 1.040(3) -0.207(2) 0.1559(11) 0.080(6) Uani 1 1 d . . .
H115 H 0.9702 -0.2439 0.1506 0.097 Uiso 1 1 calc R . .
C114 C 1.184(2) -0.2919(19) 0.1750(10) 0.068(5) Uani 1 1 d . . .
H114 H 1.2136 -0.3876 0.1816 0.082 Uiso 1 1 calc R . .
C113 C 1.282(2) -0.238(2) 0.1842(11) 0.075(6) Uani 1 1 d . . .
H113 H 1.3769 -0.2965 0.1998 0.090 Uiso 1 1 calc R . .
C112 C 1.248(2) -0.098(2) 0.1714(10) 0.072(5) Uani 1 1 d . . .
H112 H 1.3200 -0.0634 0.1750 0.086 Uiso 1 1 calc R . .
C1 C 0.8537(17) 0.2595(15) 0.1234(10) 0.043(4) Uani 1 1 d . . .
C2 C 0.7391(17) 0.3143(15) 0.1857(9) 0.041(4) Uani 1 1 d . . .
C221 C 0.6366(17) 0.4651(17) 0.3318(9) 0.053(5) Uani 1 1 d . . .
C10 C 0.618(2) 0.597(2) 0.3134(12) 0.085(6) Uani 1 1 d . . .
H10 H 0.6874 0.6083 0.2755 0.102 Uiso 1 1 calc R . .
C225 C 0.499(2) 0.713(2) 0.3490(15) 0.104(8) Uani 1 1 d . . .
H225 H 0.4890 0.8021 0.3361 0.125 Uiso 1 1 calc R . .
C224 C 0.394(3) 0.698(2) 0.4036(13) 0.097(8) Uani 1 1 d . . .
H224 H 0.3152 0.7772 0.4295 0.116 Uiso 1 1 calc R . .
C223 C 0.405(3) 0.566(3) 0.4206(11) 0.098(7) Uani 1 1 d . . .
H223 H 0.3301 0.5538 0.4547 0.118 Uiso 1 1 calc R . .
C222 C 0.534(2) 0.450(2) 0.3845(12) 0.093(7) Uani 1 1 d . . .
H222 H 0.5480 0.3598 0.3978 0.112 Uiso 1 1 calc R . .
C211 C 0.7692(19) 0.1671(17) 0.3289(9) 0.053(4) Uani 1 1 d . . .
C212 C 0.696(2) 0.097(2) 0.2948(11) 0.071(5) Uani 1 1 d . . .
H212 H 0.6607 0.1256 0.2471 0.085 Uiso 1 1 calc R . .
C213 C 0.676(3) -0.012(2) 0.3313(13) 0.095(7) Uani 1 1 d . . .
H213 H 0.6330 -0.0614 0.3074 0.114 Uiso 1 1 calc R . .
C214 C 0.721(3) -0.047(3) 0.4012(16) 0.125(10) Uani 1 1 d . . .
H214 H 0.6991 -0.1149 0.4278 0.150 Uiso 1 1 calc R . .
C215 C 0.797(3) 0.015(3) 0.4357(13) 0.099(7) Uani 1 1 d . . .
H215 H 0.8330 -0.0146 0.4831 0.119 Uiso 1 1 calc R . .
C216 C 0.819(2) 0.125(2) 0.3971(12) 0.073(5) Uani 1 1 d . . .
H216 H 0.8700 0.1689 0.4196 0.087 Uiso 1 1 calc R . .
C3 C 0.5877(19) 0.3740(17) 0.1712(10) 0.057(5) Uani 1 1 d . . .
H3 H 0.5088 0.4160 0.2116 0.068 Uiso 1 1 calc R . .
C4 C 0.552(2) 0.3717(18) 0.0970(12) 0.074(6) Uani 1 1 d . . .
H4 H 0.4502 0.4112 0.0876 0.088 Uiso 1 1 calc R . .
C5 C 0.670(2) 0.3106(18) 0.0369(10) 0.062(5) Uani 1 1 d . . .
H5 H 0.6472 0.3044 -0.0129 0.075 Uiso 1 1 calc R . .
C6 C 0.8161(18) 0.2604(16) 0.0510(9) 0.054(4) Uani 1 1 d . . .
H6 H 0.8946 0.2251 0.0097 0.064 Uiso 1 1 calc R . .
C121 C 1.1663(19) 0.189(2) 0.0567(10) 0.052(4) Uani 1 1 d . . .
C122 C 1.171(2) 0.311(2) 0.0364(12) 0.079(6) Uani 1 1 d . . .
H122 H 1.1180 0.3891 0.0702 0.094 Uiso 1 1 calc R . .
C123 C 1.249(2) 0.326(2) -0.0311(13) 0.086(6) Uani 1 1 d . . .
H123 H 1.2478 0.4128 -0.0435 0.104 Uiso 1 1 calc R . .
C124 C 1.331(2) 0.209(3) -0.0813(12) 0.082(6) Uani 1 1 d . . .
H124 H 1.3807 0.2194 -0.1287 0.098 Uiso 1 1 calc R . .
C125 C 1.339(2) 0.079(3) -0.0616(12) 0.088(6) Uani 1 1 d . . .
H125 H 1.3980 -0.0004 -0.0938 0.105 Uiso 1 1 calc R . .
C126 C 1.256(2) 0.069(2) 0.0085(11) 0.078(6) Uani 1 1 d . . .
H126 H 1.2596 -0.0182 0.0232 0.093 Uiso 1 1 calc R . .
C7 C 1.132(2) 0.110(2) 0.3124(11) 0.075(6) Uani 1 1 d . . .
C9 C 1.034(3) 0.562(2) 0.3674(12) 0.109(8) Uani 1 1 d . . .
H9A H 0.9510 0.6185 0.3388 0.164 Uiso 1 1 calc R . .
H9B H 1.1300 0.5521 0.3394 0.164 Uiso 1 1 calc R . .
H9C H 1.0190 0.6062 0.4172 0.164 Uiso 1 1 calc R . .
C8 C 1.226(2) 0.309(2) 0.4173(12) 0.117(8) Uani 1 1 d . . .
H8A H 1.2277 0.3637 0.4600 0.176 Uiso 1 1 calc R . .
H8B H 1.3073 0.3000 0.3769 0.176 Uiso 1 1 calc R . .
H8C H 1.2418 0.2168 0.4344 0.176 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 C7 1.88(2) . ?
Ru1 P2 2.312(5) . ?
Ru1 P1 2.323(5) . ?
Ru1 S1 2.374(6) . ?
Ru1 Cl2 2.418(5) . ?
Ru1 Cl1 2.430(6) . ?
S1 O2 1.465(12) . ?
S1 C9 1.734(19) . ?
S1 C8 1.85(2) . ?
P1 C111 1.811(16) . ?
P1 C121 1.811(17) . ?
P1 C1 1.842(14) . ?
P2 C2 1.810(15) . ?
P2 C211 1.818(18) . ?
P2 C221 1.844(14) . ?
O1 C7 1.087(19) . ?
C111 C116 1.36(2) . ?
C111 C112 1.41(2) . ?
C116 C115 1.38(2) . ?
C116 H116 0.9300 . ?
C115 C114 1.37(2) . ?
C115 H115 0.9300 . ?
C114 C113 1.33(2) . ?
C114 H114 0.9300 . ?
C113 C112 1.39(2) . ?
C113 H113 0.9300 . ?
C112 H112 0.9300 . ?
C1 C6 1.355(19) . ?
C1 C2 1.38(2) . ?
C2 C3 1.379(19) . ?
C221 C222 1.33(2) . ?
C221 C10 1.36(2) . ?
C10 C225 1.36(2) . ?
C10 H10 0.9300 . ?
C225 C224 1.36(3) . ?
C225 H225 0.9300 . ?
C224 C223 1.38(3) . ?
C224 H224 0.9300 . ?
C223 C222 1.40(3) . ?
C223 H223 0.9300 . ?
C222 H222 0.9300 . ?
C211 C216 1.33(2) . ?
C211 C212 1.41(2) . ?
C212 C213 1.38(2) . ?
C212 H212 0.9300 . ?
C213 C214 1.33(3) . ?
C213 H213 0.9300 . ?
C214 C215 1.38(3) . ?
C214 H214 0.9300 . ?
C215 C216 1.41(3) . ?
C215 H215 0.9300 . ?
C216 H216 0.9300 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.34(2) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C121 C122 1.35(2) . ?
C121 C126 1.41(2) . ?
C122 C123 1.36(2) . ?
C122 H122 0.9300 . ?
C123 C124 1.39(3) . ?
C123 H123 0.9300 . ?
C124 C125 1.38(3) . ?
C124 H124 0.9300 . ?
C125 C126 1.41(2) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ru1 P2 95.7(6) . . ?
C7 Ru1 P1 93.6(6) . . ?
P2 Ru1 P1 82.75(16) . . ?
C7 Ru1 S1 88.1(6) . . ?
P2 Ru1 S1 96.30(18) . . ?
P1 Ru1 S1 178.1(2) . . ?
C7 Ru1 Cl2 176.9(7) . . ?
P2 Ru1 Cl2 87.21(17) . . ?
P1 Ru1 Cl2 87.76(18) . . ?
S1 Ru1 Cl2 90.6(2) . . ?
C7 Ru1 Cl1 88.1(7) . . ?
P2 Ru1 Cl1 173.22(18) . . ?
P1 Ru1 Cl1 91.42(18) . . ?
S1 Ru1 Cl1 89.42(19) . . ?
Cl2 Ru1 Cl1 89.1(2) . . ?
O2 S1 C9 111.6(10) . . ?
O2 S1 C8 107.3(9) . . ?
C9 S1 C8 97.9(11) . . ?
O2 S1 Ru1 115.4(6) . . ?
C9 S1 Ru1 113.7(7) . . ?
C8 S1 Ru1 109.3(7) . . ?
C111 P1 C121 105.4(8) . . ?
C111 P1 C1 104.2(7) . . ?
C121 P1 C1 104.2(8) . . ?
C111 P1 Ru1 113.5(5) . . ?
C121 P1 Ru1 122.4(6) . . ?
C1 P1 Ru1 105.3(6) . . ?
C2 P2 C211 105.1(8) . . ?
C2 P2 C221 103.0(7) . . ?
C211 P2 C221 101.2(8) . . ?
C2 P2 Ru1 106.9(5) . . ?
C211 P2 Ru1 115.3(6) . . ?
C221 P2 Ru1 123.5(6) . . ?
C116 C111 C112 118.4(16) . . ?
C116 C111 P1 125.7(13) . . ?
C112 C111 P1 115.9(13) . . ?
C111 C116 C115 122.5(18) . . ?
C111 C116 H116 118.8 . . ?
C115 C116 H116 118.8 . . ?
C114 C115 C116 118.5(19) . . ?
C114 C115 H115 120.8 . . ?
C116 C115 H115 120.8 . . ?
C113 C114 C115 120.4(19) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C114 C113 C112 122.4(18) . . ?
C114 C113 H113 118.8 . . ?
C112 C113 H113 118.8 . . ?
C113 C112 C111 117.8(17) . . ?
C113 C112 H112 121.1 . . ?
C111 C112 H112 121.1 . . ?
C6 C1 C2 120.1(14) . . ?
C6 C1 P1 122.9(14) . . ?
C2 C1 P1 116.9(11) . . ?
C3 C2 C1 118.2(14) . . ?
C3 C2 P2 124.0(12) . . ?
C1 C2 P2 117.8(11) . . ?
C222 C221 C10 118.8(16) . . ?
C222 C221 P2 121.0(15) . . ?
C10 C221 P2 120.2(15) . . ?
C225 C10 C221 122(2) . . ?
C225 C10 H10 119.2 . . ?
C221 C10 H10 119.2 . . ?
C10 C225 C224 120(2) . . ?
C10 C225 H225 120.0 . . ?
C224 C225 H225 120.0 . . ?
C225 C224 C223 120.1(19) . . ?
C225 C224 H224 120.0 . . ?
C223 C224 H224 120.0 . . ?
C224 C223 C222 117(2) . . ?
C224 C223 H223 121.4 . . ?
C222 C223 H223 121.4 . . ?
C221 C222 C223 122(2) . . ?
C221 C222 H222 118.9 . . ?
C223 C222 H222 118.9 . . ?
C216 C211 C212 118.8(17) . . ?
C216 C211 P2 120.1(15) . . ?
C212 C211 P2 121.0(13) . . ?
C213 C212 C211 120.7(18) . . ?
C213 C212 H212 119.6 . . ?
C211 C212 H212 119.6 . . ?
C214 C213 C212 119(2) . . ?
C214 C213 H213 120.6 . . ?
C212 C213 H213 120.6 . . ?
C213 C214 C215 122(2) . . ?
C213 C214 H214 118.8 . . ?
C215 C214 H214 118.8 . . ?
C214 C215 C216 118(2) . . ?
C214 C215 H215 120.9 . . ?
C216 C215 H215 120.9 . . ?
C211 C216 C215 121.0(19) . . ?
C211 C216 H216 119.5 . . ?
C215 C216 H216 119.5 . . ?
C4 C3 C2 120.5(16) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(16) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 119.3(16) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C1 122.1(16) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 H6 118.9 . . ?
C122 C121 C126 118.3(18) . . ?
C122 C121 P1 121.3(16) . . ?
C126 C121 P1 120.3(14) . . ?
C121 C122 C123 123(2) . . ?
C121 C122 H122 118.5 . . ?
C123 C122 H122 118.5 . . ?
C122 C123 C124 119(2) . . ?
C122 C123 H123 120.5 . . ?
C124 C123 H123 120.5 . . ?
C125 C124 C123 121(2) . . ?
C125 C124 H124 119.6 . . ?
C123 C124 H124 119.6 . . ?
C124 C125 C126 118(2) . . ?
C124 C125 H125 120.9 . . ?
C126 C125 H125 120.9 . . ?
C125 C126 C121 120.6(19) . . ?
C125 C126 H126 119.7 . . ?
C121 C126 H126 119.7 . . ?
O1 C7 Ru1 177.5(19) . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1 C8 H8A 109.5 . . ?
S1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.957
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.957
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.122
####################################################################### 
# 
# 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_sb_am4_14oct_0m
_database_code_depnum_ccdc_archive 'CCDC 1489489'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H34 N4 O2 P2 Ru'
_chemical_formula_weight         837.78

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

_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                   11.5311(5)
_cell_length_b                   21.0156(8)
_cell_length_c                   16.2155(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.246(2)
_cell_angle_gamma                90.00
_cell_volume                     3918.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       parrallelepiped
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712
_exptl_absorpt_coefficient_mu    0.526
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64543
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         27.57
_reflns_number_total             9009
_reflns_number_gt                5591
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9009
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1997
_refine_ls_wR_factor_gt          0.1749
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.97103(3) 0.196204(18) 0.76804(2) 0.03934(15) Uani 1 1 d . . .
P1 P 0.93521(11) 0.11333(6) 0.68207(8) 0.0396(3) Uani 1 1 d . . .
P2 P 0.89668(11) 0.25407(6) 0.66014(8) 0.0403(3) Uani 1 1 d . . .
O2 O 1.1381(3) 0.20015(16) 0.7279(2) 0.0515(9) Uani 1 1 d . . .
O1 O 0.8208(3) 0.19613(16) 0.8336(2) 0.0501(9) Uani 1 1 d . . .
C113 C 1.2408(5) 0.0180(3) 0.6582(4) 0.0650(16) Uani 1 1 d . . .
H113 H 1.3034 0.0208 0.6254 0.078 Uiso 1 1 calc R . .
C123 C 0.5980(6) 0.0578(4) 0.6957(5) 0.097(3) Uani 1 1 d . . .
H123 H 0.5295 0.0764 0.7109 0.116 Uiso 1 1 calc R . .
N2 N 1.0615(4) 0.1415(2) 0.8608(3) 0.0510(11) Uani 1 1 d . . .
N1 N 1.0060(3) 0.27396(19) 0.8475(2) 0.0436(9) Uani 1 1 d . . .
C1 C 0.9272(4) 0.1425(2) 0.5760(3) 0.0409(11) Uani 1 1 d . . .
C2 C 0.9072(4) 0.2070(2) 0.5652(3) 0.0395(11) Uani 1 1 d . . .
C211 C 0.9735(5) 0.3274(2) 0.6365(3) 0.0480(12) Uani 1 1 d . . .
C216 C 1.0877(6) 0.3209(3) 0.6163(4) 0.0677(17) Uani 1 1 d . . .
H216 H 1.1229 0.2810 0.6187 0.081 Uiso 1 1 calc R . .
C215 C 1.1506(6) 0.3743(3) 0.5924(4) 0.0770(19) Uani 1 1 d . . .
H215 H 1.2253 0.3693 0.5755 0.092 Uiso 1 1 calc R . .
C214 C 1.1028(6) 0.4327(3) 0.5940(4) 0.077(2) Uani 1 1 d . . .
H214 H 1.1452 0.4679 0.5787 0.093 Uiso 1 1 calc R . .
C213 C 0.9927(7) 0.4407(3) 0.6179(4) 0.080(2) Uani 1 1 d . . .
H213 H 0.9610 0.4812 0.6208 0.096 Uiso 1 1 calc R . .
C212 C 0.9274(5) 0.3868(3) 0.6381(4) 0.0644(16) Uani 1 1 d . . .
H212 H 0.8516 0.3921 0.6528 0.077 Uiso 1 1 calc R . .
C221 C 0.7465(4) 0.2793(2) 0.6590(3) 0.0466(12) Uani 1 1 d . . .
C226 C 0.7137(5) 0.3148(3) 0.7260(4) 0.0644(17) Uani 1 1 d . . .
H226 H 0.7700 0.3256 0.7677 0.077 Uiso 1 1 calc R . .
C225 C 0.6000(6) 0.3344(3) 0.7329(4) 0.0778(19) Uani 1 1 d . . .
H225 H 0.5805 0.3587 0.7779 0.093 Uiso 1 1 calc R . .
C224 C 0.5174(6) 0.3174(3) 0.6722(5) 0.078(2) Uani 1 1 d . . .
H224 H 0.4405 0.3295 0.6765 0.093 Uiso 1 1 calc R . .
C223 C 0.5462(5) 0.2826(3) 0.6050(5) 0.079(2) Uani 1 1 d . . .
H223 H 0.4891 0.2719 0.5638 0.094 Uiso 1 1 calc R . .
C222 C 0.6589(5) 0.2637(3) 0.5985(4) 0.0606(15) Uani 1 1 d . . .
H222 H 0.6773 0.2399 0.5529 0.073 Uiso 1 1 calc R . .
C3 C 0.8994(4) 0.2329(2) 0.4864(3) 0.0480(12) Uani 1 1 d . . .
H3 H 0.8851 0.2762 0.4793 0.058 Uiso 1 1 calc R . .
C4 C 0.9126(5) 0.1950(3) 0.4187(3) 0.0536(14) Uani 1 1 d . . .
H4 H 0.9082 0.2129 0.3661 0.064 Uiso 1 1 calc R . .
C5 C 0.9323(4) 0.1304(3) 0.4281(3) 0.0528(13) Uani 1 1 d . . .
H5 H 0.9419 0.1049 0.3822 0.063 Uiso 1 1 calc R . .
C6 C 0.9374(4) 0.1040(2) 0.5064(3) 0.0457(12) Uani 1 1 d . . .
H6 H 0.9478 0.0604 0.5129 0.055 Uiso 1 1 calc R . .
C111 C 1.0513(4) 0.0542(2) 0.6882(3) 0.0447(12) Uani 1 1 d . . .
C112 C 1.1448(5) 0.0574(2) 0.6427(4) 0.0560(14) Uani 1 1 d . . .
H112 H 1.1449 0.0868 0.5998 0.067 Uiso 1 1 calc R . .
C114 C 1.2430(5) -0.0242(3) 0.7206(4) 0.0656(16) Uani 1 1 d . . .
H114 H 1.3076 -0.0502 0.7313 0.079 Uiso 1 1 calc R . .
C115 C 1.1497(5) -0.0290(3) 0.7688(4) 0.0631(16) Uani 1 1 d . . .
H115 H 1.1513 -0.0583 0.8118 0.076 Uiso 1 1 calc R . .
C116 C 1.0541(5) 0.0096(3) 0.7531(3) 0.0534(13) Uani 1 1 d . . .
H116 H 0.9912 0.0062 0.7856 0.064 Uiso 1 1 calc R . .
C121 C 0.8031(4) 0.0646(2) 0.6799(3) 0.0449(12) Uani 1 1 d . . .
C126 C 0.7975(5) 0.0029(3) 0.6475(4) 0.0655(16) Uani 1 1 d . . .
H126 H 0.8648 -0.0158 0.6305 0.079 Uiso 1 1 calc R . .
C125 C 0.6972(6) -0.0300(3) 0.6403(5) 0.080(2) Uani 1 1 d . . .
H125 H 0.6952 -0.0711 0.6190 0.096 Uiso 1 1 calc R . .
C124 C 0.5983(6) -0.0020(4) 0.6648(5) 0.093(2) Uani 1 1 d . . .
H124 H 0.5290 -0.0249 0.6600 0.111 Uiso 1 1 calc R . .
C122 C 0.7026(5) 0.0905(3) 0.7043(4) 0.0752(19) Uani 1 1 d . . .
H122 H 0.7044 0.1311 0.7271 0.090 Uiso 1 1 calc R . .
C22 C 1.2147(5) 0.1718(3) 0.7809(4) 0.0564(15) Uani 1 1 d . . .
C21 C 1.3352(5) 0.1727(3) 0.7716(5) 0.0761(19) Uani 1 1 d . . .
H21 H 1.3626 0.1933 0.7262 0.091 Uiso 1 1 calc R . .
C20 C 1.4127(6) 0.1439(4) 0.8275(6) 0.086(2) Uani 1 1 d . . .
H20 H 1.4918 0.1468 0.8205 0.103 Uiso 1 1 calc R . .
C19 C 1.3772(7) 0.1118(4) 0.8920(6) 0.093(3) Uani 1 1 d . . .
H19 H 1.4323 0.0914 0.9276 0.112 Uiso 1 1 calc R . .
C24 C 1.2576(6) 0.1079(3) 0.9082(5) 0.076(2) Uani 1 1 d . . .
C18 C 1.2084(8) 0.0771(3) 0.9733(5) 0.089(3) Uani 1 1 d . . .
H18 H 1.2569 0.0557 1.0125 0.106 Uiso 1 1 calc R . .
C17 C 1.0913(8) 0.0772(3) 0.9815(4) 0.086(2) Uani 1 1 d . . .
H17 H 1.0596 0.0549 1.0239 0.104 Uiso 1 1 calc R . .
C16 C 1.0219(6) 0.1113(3) 0.9250(4) 0.0651(16) Uani 1 1 d . . .
H16 H 0.9427 0.1134 0.9320 0.078 Uiso 1 1 calc R . .
C23 C 1.1781(5) 0.1406(3) 0.8507(4) 0.0552(14) Uani 1 1 d . . .
C14 C 0.9213(4) 0.2831(2) 0.9013(3) 0.0421(11) Uani 1 1 d . . .
C15 C 0.9304(5) 0.3302(3) 0.9625(3) 0.0505(13) Uani 1 1 d . . .
C9 C 1.0318(5) 0.3682(3) 0.9672(4) 0.0587(15) Uani 1 1 d . . .
H9 H 1.0410 0.4000 1.0070 0.070 Uiso 1 1 calc R . .
C8 C 1.1152(5) 0.3586(3) 0.9146(4) 0.0576(14) Uani 1 1 d . . .
H8 H 1.1825 0.3832 0.9183 0.069 Uiso 1 1 calc R . .
C7 C 1.0990(5) 0.3107(2) 0.8537(4) 0.0539(14) Uani 1 1 d . . .
H7 H 1.1560 0.3048 0.8168 0.065 Uiso 1 1 calc R . .
C10 C 0.8379(6) 0.3376(3) 1.0142(4) 0.0663(16) Uani 1 1 d . . .
H10 H 0.8414 0.3682 1.0557 0.080 Uiso 1 1 calc R . .
C11 C 0.7419(6) 0.2980(3) 1.0018(4) 0.0732(19) Uani 1 1 d . . .
H11 H 0.6799 0.3033 1.0347 0.088 Uiso 1 1 calc R . .
C12 C 0.7354(5) 0.2507(3) 0.9419(4) 0.0622(15) Uani 1 1 d . . .
H12 H 0.6692 0.2254 0.9357 0.075 Uiso 1 1 calc R . .
C13 C 0.8244(4) 0.2403(2) 0.8915(3) 0.0496(13) 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 O2 2.081(4) . ?
Ru1 O1 2.098(4) . ?
Ru1 N1 2.101(4) . ?
Ru1 N2 2.107(4) . ?
Ru1 P2 2.2479(13) . ?
Ru1 P1 2.2498(13) . ?
P1 C1 1.822(5) . ?
P1 C111 1.824(5) . ?
P1 C121 1.833(5) . ?
P2 C221 1.810(5) . ?
P2 C211 1.832(5) . ?
P2 C2 1.841(5) . ?
O2 C22 1.327(7) . ?
O1 C13 1.320(6) . ?
C113 C114 1.344(8) . ?
C113 C112 1.390(7) . ?
C113 H113 0.9300 . ?
C123 C124 1.355(9) . ?
C123 C122 1.387(8) . ?
C123 H123 0.9300 . ?
N2 C16 1.329(7) . ?
N2 C23 1.366(7) . ?
N1 C7 1.319(6) . ?
N1 C14 1.371(6) . ?
C1 C2 1.384(6) . ?
C1 C6 1.401(6) . ?
C2 C3 1.385(7) . ?
C211 C212 1.357(7) . ?
C211 C216 1.387(8) . ?
C216 C215 1.406(8) . ?
C216 H216 0.9300 . ?
C215 C214 1.346(9) . ?
C215 H215 0.9300 . ?
C214 C213 1.365(10) . ?
C214 H214 0.9300 . ?
C213 C212 1.411(8) . ?
C213 H213 0.9300 . ?
C212 H212 0.9300 . ?
C221 C226 1.393(7) . ?
C221 C222 1.395(7) . ?
C226 C225 1.387(8) . ?
C226 H226 0.9300 . ?
C225 C224 1.367(9) . ?
C225 H225 0.9300 . ?
C224 C223 1.373(9) . ?
C224 H224 0.9300 . ?
C223 C222 1.372(8) . ?
C223 H223 0.9300 . ?
C222 H222 0.9300 . ?
C3 C4 1.374(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(7) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C111 C112 1.353(7) . ?
C111 C116 1.407(7) . ?
C112 H112 0.9300 . ?
C114 C115 1.379(8) . ?
C114 H114 0.9300 . ?
C115 C116 1.377(7) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.365(7) . ?
C121 C126 1.398(7) . ?
C126 C125 1.345(7) . ?
C126 H126 0.9300 . ?
C125 C124 1.368(9) . ?
C125 H125 0.9300 . ?
C124 H124 0.9300 . ?
C122 H122 0.9300 . ?
C22 C23 1.401(8) . ?
C22 C21 1.409(7) . ?
C21 C20 1.366(10) . ?
C21 H21 0.9300 . ?
C20 C19 1.334(10) . ?
C20 H20 0.9300 . ?
C19 C24 1.425(10) . ?
C19 H19 0.9300 . ?
C24 C18 1.395(10) . ?
C24 C23 1.433(8) . ?
C18 C17 1.367(10) . ?
C18 H18 0.9300 . ?
C17 C16 1.373(8) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
C14 C15 1.400(7) . ?
C14 C13 1.434(7) . ?
C15 C9 1.413(7) . ?
C15 C10 1.414(7) . ?
C9 C8 1.347(8) . ?
C9 H9 0.9300 . ?
C8 C7 1.414(7) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C10 C11 1.388(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.387(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.376(7) . ?
C12 H12 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 O1 167.68(14) . . ?
O2 Ru1 N1 91.18(15) . . ?
O1 Ru1 N1 79.54(14) . . ?
O2 Ru1 N2 79.88(16) . . ?
O1 Ru1 N2 91.25(16) . . ?
N1 Ru1 N2 85.64(15) . . ?
O2 Ru1 P2 92.48(11) . . ?
O1 Ru1 P2 96.49(10) . . ?
N1 Ru1 P2 95.81(11) . . ?
N2 Ru1 P2 172.26(13) . . ?
O2 Ru1 P1 88.20(10) . . ?
O1 Ru1 P1 101.11(10) . . ?
N1 Ru1 P1 179.33(12) . . ?
N2 Ru1 P1 94.52(11) . . ?
P2 Ru1 P1 83.95(5) . . ?
C1 P1 C111 105.5(2) . . ?
C1 P1 C121 100.7(2) . . ?
C111 P1 C121 103.0(2) . . ?
C1 P1 Ru1 108.56(16) . . ?
C111 P1 Ru1 113.17(16) . . ?
C121 P1 Ru1 123.94(17) . . ?
C221 P2 C211 103.2(2) . . ?
C221 P2 C2 105.8(2) . . ?
C211 P2 C2 102.3(2) . . ?
C221 P2 Ru1 118.42(18) . . ?
C211 P2 Ru1 117.12(17) . . ?
C2 P2 Ru1 108.39(15) . . ?
C22 O2 Ru1 111.5(3) . . ?
C13 O1 Ru1 112.1(3) . . ?
C114 C113 C112 119.9(6) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C124 C123 C122 118.1(7) . . ?
C124 C123 H123 120.9 . . ?
C122 C123 H123 120.9 . . ?
C16 N2 C23 119.0(5) . . ?
C16 N2 Ru1 129.7(4) . . ?
C23 N2 Ru1 111.3(4) . . ?
C7 N1 C14 118.9(4) . . ?
C7 N1 Ru1 128.4(4) . . ?
C14 N1 Ru1 112.7(3) . . ?
C2 C1 C6 119.2(4) . . ?
C2 C1 P1 116.5(4) . . ?
C6 C1 P1 124.3(4) . . ?
C1 C2 C3 120.0(4) . . ?
C1 C2 P2 116.2(4) . . ?
C3 C2 P2 123.8(4) . . ?
C212 C211 C216 118.4(5) . . ?
C212 C211 P2 125.0(5) . . ?
C216 C211 P2 116.6(4) . . ?
C211 C216 C215 120.3(6) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C214 C215 C216 120.2(7) . . ?
C214 C215 H215 119.9 . . ?
C216 C215 H215 119.9 . . ?
C215 C214 C213 120.5(6) . . ?
C215 C214 H214 119.8 . . ?
C213 C214 H214 119.8 . . ?
C214 C213 C212 119.4(6) . . ?
C214 C213 H213 120.3 . . ?
C212 C213 H213 120.3 . . ?
C211 C212 C213 121.1(6) . . ?
C211 C212 H212 119.4 . . ?
C213 C212 H212 119.4 . . ?
C226 C221 C222 116.8(5) . . ?
C226 C221 P2 117.7(4) . . ?
C222 C221 P2 125.5(4) . . ?
C225 C226 C221 122.4(6) . . ?
C225 C226 H226 118.8 . . ?
C221 C226 H226 118.8 . . ?
C224 C225 C226 118.4(6) . . ?
C224 C225 H225 120.8 . . ?
C226 C225 H225 120.8 . . ?
C225 C224 C223 121.0(6) . . ?
C225 C224 H224 119.5 . . ?
C223 C224 H224 119.5 . . ?
C222 C223 C224 120.1(6) . . ?
C222 C223 H223 119.9 . . ?
C224 C223 H223 119.9 . . ?
C223 C222 C221 121.3(6) . . ?
C223 C222 H222 119.4 . . ?
C221 C222 H222 119.4 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.3(5) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.5(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C112 C111 C116 117.8(5) . . ?
C112 C111 P1 123.2(4) . . ?
C116 C111 P1 118.1(4) . . ?
C111 C112 C113 121.9(5) . . ?
C111 C112 H112 119.1 . . ?
C113 C112 H112 119.1 . . ?
C113 C114 C115 120.2(5) . . ?
C113 C114 H114 119.9 . . ?
C115 C114 H114 119.9 . . ?
C116 C115 C114 120.0(5) . . ?
C116 C115 H115 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C116 C111 120.3(5) . . ?
C115 C116 H116 119.9 . . ?
C111 C116 H116 119.9 . . ?
C122 C121 C126 117.5(5) . . ?
C122 C121 P1 119.6(4) . . ?
C126 C121 P1 122.7(4) . . ?
C125 C126 C121 121.7(6) . . ?
C125 C126 H126 119.2 . . ?
C121 C126 H126 119.2 . . ?
C126 C125 C124 119.0(6) . . ?
C126 C125 H125 120.5 . . ?
C124 C125 H125 120.5 . . ?
C123 C124 C125 122.1(6) . . ?
C123 C124 H124 119.0 . . ?
C125 C124 H124 119.0 . . ?
C121 C122 C123 121.6(6) . . ?
C121 C122 H122 119.2 . . ?
C123 C122 H122 119.2 . . ?
O2 C22 C23 120.6(5) . . ?
O2 C22 C21 122.6(6) . . ?
C23 C22 C21 116.8(6) . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C19 C20 C21 121.4(7) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C20 C19 C24 122.0(7) . . ?
C20 C19 H19 119.0 . . ?
C24 C19 H19 119.0 . . ?
C18 C24 C19 128.3(7) . . ?
C18 C24 C23 116.0(7) . . ?
C19 C24 C23 115.8(8) . . ?
C17 C18 C24 122.2(6) . . ?
C17 C18 H18 118.9 . . ?
C24 C18 H18 118.9 . . ?
C18 C17 C16 117.9(7) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
N2 C16 C17 123.7(7) . . ?
N2 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
N2 C23 C22 116.6(5) . . ?
N2 C23 C24 121.2(6) . . ?
C22 C23 C24 122.2(6) . . ?
N1 C14 C15 122.0(5) . . ?
N1 C14 C13 115.4(4) . . ?
C15 C14 C13 122.6(5) . . ?
C14 C15 C9 117.2(5) . . ?
C14 C15 C10 118.5(5) . . ?
C9 C15 C10 124.3(5) . . ?
C8 C9 C15 120.6(5) . . ?
C8 C9 H9 119.7 . . ?
C15 C9 H9 119.7 . . ?
C9 C8 C7 119.0(5) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
N1 C7 C8 122.4(5) . . ?
N1 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C11 C10 C15 118.5(6) . . ?
C11 C10 H10 120.8 . . ?
C15 C10 H10 120.8 . . ?
C12 C11 C10 122.2(6) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C13 C12 C11 121.7(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
O1 C13 C12 123.3(5) . . ?
O1 C13 C14 120.2(5) . . ?
C12 C13 C14 116.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Ru1 P1 C1 -70.56(19) . . . . ?
O1 Ru1 P1 C1 117.58(19) . . . . ?
N1 Ru1 P1 C1 -47(10) . . . . ?
N2 Ru1 P1 C1 -150.2(2) . . . . ?
P2 Ru1 P1 C1 22.13(16) . . . . ?
O2 Ru1 P1 C111 46.2(2) . . . . ?
O1 Ru1 P1 C111 -125.7(2) . . . . ?
N1 Ru1 P1 C111 70(10) . . . . ?
N2 Ru1 P1 C111 -33.5(2) . . . . ?
P2 Ru1 P1 C111 138.9(2) . . . . ?
O2 Ru1 P1 C121 171.9(2) . . . . ?
O1 Ru1 P1 C121 0.1(2) . . . . ?
N1 Ru1 P1 C121 -165(10) . . . . ?
N2 Ru1 P1 C121 92.2(2) . . . . ?
P2 Ru1 P1 C121 -95.40(19) . . . . ?
O2 Ru1 P2 C221 -172.9(2) . . . . ?
O1 Ru1 P2 C221 -1.4(2) . . . . ?
N1 Ru1 P2 C221 -81.5(2) . . . . ?
N2 Ru1 P2 C221 178.1(9) . . . . ?
P1 Ru1 P2 C221 99.17(19) . . . . ?
O2 Ru1 P2 C211 -48.3(2) . . . . ?
O1 Ru1 P2 C211 123.3(2) . . . . ?
N1 Ru1 P2 C211 43.2(2) . . . . ?
N2 Ru1 P2 C211 -57.3(9) . . . . ?
P1 Ru1 P2 C211 -136.2(2) . . . . ?
O2 Ru1 P2 C2 66.76(19) . . . . ?
O1 Ru1 P2 C2 -121.71(19) . . . . ?
N1 Ru1 P2 C2 158.2(2) . . . . ?
N2 Ru1 P2 C2 57.8(9) . . . . ?
P1 Ru1 P2 C2 -21.17(17) . . . . ?
O1 Ru1 O2 C22 40.2(8) . . . . ?
N1 Ru1 O2 C22 81.1(3) . . . . ?
N2 Ru1 O2 C22 -4.3(3) . . . . ?
P2 Ru1 O2 C22 176.9(3) . . . . ?
P1 Ru1 O2 C22 -99.2(3) . . . . ?
O2 Ru1 O1 C13 38.9(8) . . . . ?
N1 Ru1 O1 C13 -2.8(3) . . . . ?
N2 Ru1 O1 C13 82.5(3) . . . . ?
P2 Ru1 O1 C13 -97.5(3) . . . . ?
P1 Ru1 O1 C13 177.4(3) . . . . ?
O2 Ru1 N2 C16 -177.9(5) . . . . ?
O1 Ru1 N2 C16 10.7(5) . . . . ?
N1 Ru1 N2 C16 90.1(5) . . . . ?
P2 Ru1 N2 C16 -168.8(6) . . . . ?
P1 Ru1 N2 C16 -90.5(5) . . . . ?
O2 Ru1 N2 C23 4.1(3) . . . . ?
O1 Ru1 N2 C23 -167.3(3) . . . . ?
N1 Ru1 N2 C23 -87.9(3) . . . . ?
P2 Ru1 N2 C23 13.2(11) . . . . ?
P1 Ru1 N2 C23 91.4(3) . . . . ?
O2 Ru1 N1 C7 6.9(4) . . . . ?
O1 Ru1 N1 C7 178.7(5) . . . . ?
N2 Ru1 N1 C7 86.6(4) . . . . ?
P2 Ru1 N1 C7 -85.7(4) . . . . ?
P1 Ru1 N1 C7 -17(11) . . . . ?
O2 Ru1 N1 C14 -169.1(3) . . . . ?
O1 Ru1 N1 C14 2.8(3) . . . . ?
N2 Ru1 N1 C14 -89.3(3) . . . . ?
P2 Ru1 N1 C14 98.3(3) . . . . ?
P1 Ru1 N1 C14 168(28) . . . . ?
C111 P1 C1 C2 -140.9(4) . . . . ?
C121 P1 C1 C2 112.2(4) . . . . ?
Ru1 P1 C1 C2 -19.4(4) . . . . ?
C111 P1 C1 C6 40.4(5) . . . . ?
C121 P1 C1 C6 -66.5(4) . . . . ?
Ru1 P1 C1 C6 162.0(4) . . . . ?
C6 C1 C2 C3 -0.9(7) . . . . ?
P1 C1 C2 C3 -179.7(4) . . . . ?
C6 C1 C2 P2 -179.3(4) . . . . ?
P1 C1 C2 P2 2.0(5) . . . . ?
C221 P2 C2 C1 -111.7(4) . . . . ?
C211 P2 C2 C1 140.6(4) . . . . ?
Ru1 P2 C2 C1 16.3(4) . . . . ?
C221 P2 C2 C3 70.1(5) . . . . ?
C211 P2 C2 C3 -37.6(5) . . . . ?
Ru1 P2 C2 C3 -162.0(4) . . . . ?
C221 P2 C211 C212 13.5(5) . . . . ?
C2 P2 C211 C212 123.1(5) . . . . ?
Ru1 P2 C211 C212 -118.5(5) . . . . ?
C221 P2 C211 C216 -167.3(4) . . . . ?
C2 P2 C211 C216 -57.6(5) . . . . ?
Ru1 P2 C211 C216 60.8(5) . . . . ?
C212 C211 C216 C215 -4.6(9) . . . . ?
P2 C211 C216 C215 176.1(5) . . . . ?
C211 C216 C215 C214 4.3(10) . . . . ?
C216 C215 C214 C213 -0.7(10) . . . . ?
C215 C214 C213 C212 -2.3(10) . . . . ?
C216 C211 C212 C213 1.6(9) . . . . ?
P2 C211 C212 C213 -179.2(5) . . . . ?
C214 C213 C212 C211 1.9(10) . . . . ?
C211 P2 C221 C226 -74.6(5) . . . . ?
C2 P2 C221 C226 178.3(4) . . . . ?
Ru1 P2 C221 C226 56.6(5) . . . . ?
C211 P2 C221 C222 108.8(5) . . . . ?
C2 P2 C221 C222 1.7(5) . . . . ?
Ru1 P2 C221 C222 -120.0(5) . . . . ?
C222 C221 C226 C225 -0.6(9) . . . . ?
P2 C221 C226 C225 -177.5(5) . . . . ?
C221 C226 C225 C224 1.1(10) . . . . ?
C226 C225 C224 C223 -1.3(11) . . . . ?
C225 C224 C223 C222 1.0(11) . . . . ?
C224 C223 C222 C221 -0.4(11) . . . . ?
C226 C221 C222 C223 0.2(9) . . . . ?
P2 C221 C222 C223 176.9(5) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
P2 C2 C3 C4 177.5(4) . . . . ?
C2 C3 C4 C5 0.9(8) . . . . ?
C3 C4 C5 C6 0.6(8) . . . . ?
C4 C5 C6 C1 -2.3(7) . . . . ?
C2 C1 C6 C5 2.5(7) . . . . ?
P1 C1 C6 C5 -178.9(4) . . . . ?
C1 P1 C111 C112 31.0(5) . . . . ?
C121 P1 C111 C112 136.2(4) . . . . ?
Ru1 P1 C111 C112 -87.6(4) . . . . ?
C1 P1 C111 C116 -160.4(4) . . . . ?
C121 P1 C111 C116 -55.2(4) . . . . ?
Ru1 P1 C111 C116 81.0(4) . . . . ?
C116 C111 C112 C113 0.5(8) . . . . ?
P1 C111 C112 C113 169.1(4) . . . . ?
C114 C113 C112 C111 -0.9(9) . . . . ?
C112 C113 C114 C115 0.7(9) . . . . ?
C113 C114 C115 C116 -0.2(9) . . . . ?
C114 C115 C116 C111 -0.2(8) . . . . ?
C112 C111 C116 C115 0.0(8) . . . . ?
P1 C111 C116 C115 -169.2(4) . . . . ?
C1 P1 C121 C122 -94.2(5) . . . . ?
C111 P1 C121 C122 157.0(5) . . . . ?
Ru1 P1 C121 C122 27.0(5) . . . . ?
C1 P1 C121 C126 80.2(5) . . . . ?
C111 P1 C121 C126 -28.6(5) . . . . ?
Ru1 P1 C121 C126 -158.6(4) . . . . ?
C122 C121 C126 C125 0.1(9) . . . . ?
P1 C121 C126 C125 -174.4(5) . . . . ?
C121 C126 C125 C124 0.5(10) . . . . ?
C122 C123 C124 C125 -1.5(13) . . . . ?
C126 C125 C124 C123 0.3(12) . . . . ?
C126 C121 C122 C123 -1.4(10) . . . . ?
P1 C121 C122 C123 173.3(6) . . . . ?
C124 C123 C122 C121 2.1(12) . . . . ?
Ru1 O2 C22 C23 4.0(6) . . . . ?
Ru1 O2 C22 C21 -174.5(4) . . . . ?
O2 C22 C21 C20 179.1(6) . . . . ?
C23 C22 C21 C20 0.5(9) . . . . ?
C22 C21 C20 C19 2.4(11) . . . . ?
C21 C20 C19 C24 -2.6(11) . . . . ?
C20 C19 C24 C18 -179.0(7) . . . . ?
C20 C19 C24 C23 0.0(9) . . . . ?
C19 C24 C18 C17 179.8(6) . . . . ?
C23 C24 C18 C17 0.9(10) . . . . ?
C24 C18 C17 C16 -2.8(10) . . . . ?
C23 N2 C16 C17 -1.9(8) . . . . ?
Ru1 N2 C16 C17 -179.8(4) . . . . ?
C18 C17 C16 N2 3.4(10) . . . . ?
C16 N2 C23 C22 178.5(5) . . . . ?
Ru1 N2 C23 C22 -3.3(6) . . . . ?
C16 N2 C23 C24 -0.3(7) . . . . ?
Ru1 N2 C23 C24 178.0(4) . . . . ?
O2 C22 C23 N2 -0.5(7) . . . . ?
C21 C22 C23 N2 178.1(5) . . . . ?
O2 C22 C23 C24 178.2(5) . . . . ?
C21 C22 C23 C24 -3.2(8) . . . . ?
C18 C24 C23 N2 0.7(8) . . . . ?
C19 C24 C23 N2 -178.4(5) . . . . ?
C18 C24 C23 C22 -177.9(5) . . . . ?
C19 C24 C23 C22 3.0(8) . . . . ?
C7 N1 C14 C15 0.2(7) . . . . ?
Ru1 N1 C14 C15 176.6(4) . . . . ?
C7 N1 C14 C13 -178.7(4) . . . . ?
Ru1 N1 C14 C13 -2.3(5) . . . . ?
N1 C14 C15 C9 -0.6(7) . . . . ?
C13 C14 C15 C9 178.3(5) . . . . ?
N1 C14 C15 C10 178.5(5) . . . . ?
C13 C14 C15 C10 -2.7(8) . . . . ?
C14 C15 C9 C8 -0.1(8) . . . . ?
C10 C15 C9 C8 -179.0(6) . . . . ?
C15 C9 C8 C7 1.0(8) . . . . ?
C14 N1 C7 C8 0.7(7) . . . . ?
Ru1 N1 C7 C8 -175.0(4) . . . . ?
C9 C8 C7 N1 -1.3(8) . . . . ?
C14 C15 C10 C11 -0.4(8) . . . . ?
C9 C15 C10 C11 178.5(6) . . . . ?
C15 C10 C11 C12 1.7(9) . . . . ?
C10 C11 C12 C13 0.2(10) . . . . ?
Ru1 O1 C13 C12 178.8(4) . . . . ?
Ru1 O1 C13 C14 2.5(6) . . . . ?
C11 C12 C13 O1 -179.5(5) . . . . ?
C11 C12 C13 C14 -3.1(8) . . . . ?
N1 C14 C13 O1 -0.1(7) . . . . ?
C15 C14 C13 O1 -179.1(5) . . . . ?
N1 C14 C13 C12 -176.7(5) . . . . ?
C15 C14 C13 C12 4.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.393
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_sb_am_14_p-1
_database_code_depnum_ccdc_archive 'CCDC 1489488'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H48 Cl2 O0 P4 Ru'
_chemical_formula_weight         1064.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.5247(4)
_cell_length_b                   11.6210(4)
_cell_length_c                   12.8705(4)
_cell_angle_alpha                86.888(2)
_cell_angle_beta                 77.258(2)
_cell_angle_gamma                80.961(2)
_cell_volume                     1516.01(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    280
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      27.6

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             546
_exptl_absorpt_coefficient_mu    0.485
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(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       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6913
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         27.64
_reflns_number_total             6913
_reflns_number_gt                6083
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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 > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1044P)²+0.2993P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6913
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1387
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.5000 0.5000 0.02526(11) Uani 1 2 d S . .
Cl1 Cl 0.26842(16) 0.51246(10) 0.59410(10) 0.0895(4) Uani 1 1 d . . .
P2 P 0.54418(6) 0.42405(5) 0.66804(5) 0.02976(15) Uani 1 1 d . . .
P1 P 0.50404(6) 0.70317(5) 0.51882(5) 0.02975(15) Uani 1 1 d . . .
C211 C 0.4895(3) 0.5148(2) 0.78543(19) 0.0366(5) Uani 1 1 d . . .
C216 C 0.5796(4) 0.5663(3) 0.8250(2) 0.0507(7) Uani 1 1 d . . .
H216 H 0.6686 0.5530 0.7925 0.061 Uiso 1 1 calc R . .
C215 C 0.5363(5) 0.6372(4) 0.9125(3) 0.0683(11) Uani 1 1 d . . .
H215 H 0.5967 0.6712 0.9390 0.082 Uiso 1 1 calc R . .
C214 C 0.4048(5) 0.6577(3) 0.9607(3) 0.0705(11) Uani 1 1 d . . .
H214 H 0.3766 0.7052 1.0198 0.085 Uiso 1 1 calc R . .
C213 C 0.3153(4) 0.6082(3) 0.9217(3) 0.0626(9) Uani 1 1 d . . .
H213 H 0.2263 0.6227 0.9541 0.075 Uiso 1 1 calc R . .
C212 C 0.3571(3) 0.5367(3) 0.8340(2) 0.0477(7) Uani 1 1 d . . .
H212 H 0.2961 0.5033 0.8078 0.057 Uiso 1 1 calc R . .
C2 C 0.5471(3) 0.6990(2) 0.2996(2) 0.0347(5) Uani 1 1 d . . .
C1 C 0.5672(3) 0.7575(2) 0.3850(2) 0.0337(5) Uani 1 1 d . . .
C6 C 0.6311(3) 0.8561(2) 0.3654(2) 0.0431(6) Uani 1 1 d . . .
H6 H 0.6446 0.8960 0.4218 0.052 Uiso 1 1 calc R . .
C5 C 0.6739(3) 0.8939(3) 0.2613(3) 0.0526(8) Uani 1 1 d . . .
H5 H 0.7177 0.9585 0.2483 0.063 Uiso 1 1 calc R . .
C4 C 0.6527(4) 0.8377(3) 0.1781(3) 0.0540(8) Uani 1 1 d . . .
H4 H 0.6804 0.8649 0.1087 0.065 Uiso 1 1 calc R . .
C3 C 0.5897(3) 0.7397(3) 0.1964(2) 0.0465(7) Uani 1 1 d . . .
H3 H 0.5760 0.7013 0.1392 0.056 Uiso 1 1 calc R . .
C121 C 0.6086(3) 0.7550(2) 0.5968(2) 0.0363(5) Uani 1 1 d . . .
C126 C 0.5572(4) 0.8287(3) 0.6820(3) 0.0531(8) Uani 1 1 d . . .
H126 H 0.4668 0.8529 0.7014 0.064 Uiso 1 1 calc R . .
C125 C 0.6414(4) 0.8664(3) 0.7388(3) 0.0628(9) Uani 1 1 d . . .
H125 H 0.6070 0.9159 0.7958 0.075 Uiso 1 1 calc R . .
C124 C 0.7751(4) 0.8305(3) 0.7106(3) 0.0610(9) Uani 1 1 d . . .
H124 H 0.8307 0.8553 0.7490 0.073 Uiso 1 1 calc R . .
C123 C 0.8264(4) 0.7582(3) 0.6260(3) 0.0591(9) Uani 1 1 d . . .
H123 H 0.9168 0.7339 0.6071 0.071 Uiso 1 1 calc R . .
C122 C 0.7435(3) 0.7211(3) 0.5684(3) 0.0471(7) Uani 1 1 d . . .
H122 H 0.7790 0.6731 0.5104 0.056 Uiso 1 1 calc R . .
C111 C 0.3447(3) 0.7940(2) 0.5610(2) 0.0355(5) Uani 1 1 d . . .
C221 C 0.7116(3) 0.3594(2) 0.6760(2) 0.0376(5) Uani 1 1 d . . .
C226 C 0.8157(3) 0.4176(3) 0.6296(3) 0.0528(7) Uani 1 1 d . . .
H226 H 0.7997 0.4880 0.5934 0.063 Uiso 1 1 calc R . .
C225 C 0.9428(4) 0.3724(4) 0.6364(3) 0.0705(10) Uani 1 1 d . . .
H225 H 1.0120 0.4123 0.6047 0.085 Uiso 1 1 calc R . .
C224 C 0.9677(4) 0.2681(4) 0.6903(4) 0.0772(12) Uani 1 1 d . . .
H224 H 1.0535 0.2372 0.6946 0.093 Uiso 1 1 calc R . .
C223 C 0.8650(4) 0.2105(4) 0.7375(3) 0.0698(10) Uani 1 1 d . . .
H223 H 0.8815 0.1408 0.7745 0.084 Uiso 1 1 calc R . .
C222 C 0.7385(3) 0.2542(3) 0.7308(3) 0.0511(7) Uani 1 1 d . . .
H222 H 0.6700 0.2137 0.7628 0.061 Uiso 1 1 calc R . .
C112 C 0.2978(3) 0.8825(2) 0.4967(3) 0.0449(6) Uani 1 1 d . . .
H112 H 0.3480 0.8970 0.4296 0.054 Uiso 1 1 calc R . .
C116 C 0.2668(3) 0.7731(3) 0.6609(3) 0.0483(7) Uani 1 1 d . . .
H116 H 0.2957 0.7121 0.7039 0.058 Uiso 1 1 calc R . .
C115 C 0.1472(3) 0.8422(3) 0.6966(3) 0.0581(8) Uani 1 1 d . . .
H115 H 0.0976 0.8292 0.7643 0.070 Uiso 1 1 calc R . .
C113 C 0.1764(4) 0.9497(3) 0.5320(4) 0.0611(9) Uani 1 1 d . . .
H113 H 0.1451 1.0085 0.4880 0.073 Uiso 1 1 calc R . .
C114 C 0.1012(3) 0.9300(3) 0.6322(4) 0.0624(9) Uani 1 1 d . . .
H114 H 0.0202 0.9759 0.6559 0.075 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3944(6) . ?
Ru1 P1 2.3944(6) 2_666 ?
Ru1 P2 2.4042(6) 2_666 ?
Ru1 P2 2.4042(6) . ?
Ru1 Cl1 2.4565(16) 2_666 ?
Ru1 Cl1 2.4565(16) . ?
P2 C211 1.823(3) . ?
P2 C221 1.826(3) . ?
P2 C2 1.825(3) 2_666 ?
P1 C1 1.821(3) . ?
P1 C111 1.824(3) . ?
P1 C121 1.828(3) . ?
C211 C212 1.385(4) . ?
C211 C216 1.393(4) . ?
C216 C215 1.383(5) . ?
C216 H216 0.9300 . ?
C215 C214 1.376(6) . ?
C215 H215 0.9300 . ?
C214 C213 1.372(6) . ?
C214 H214 0.9300 . ?
C213 C212 1.388(5) . ?
C213 H213 0.9300 . ?
C212 H212 0.9300 . ?
C2 C3 1.387(4) . ?
C2 C1 1.394(4) . ?
C2 P2 1.825(3) 2_666 ?
C1 C6 1.402(3) . ?
C6 C5 1.386(4) . ?
C6 H6 0.9300 . ?
C5 C4 1.361(5) . ?
C5 H5 0.9300 . ?
C4 C3 1.389(4) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C121 C122 1.384(4) . ?
C121 C126 1.387(4) . ?
C126 C125 1.398(4) . ?
C126 H126 0.9300 . ?
C125 C124 1.375(6) . ?
C125 H125 0.9300 . ?
C124 C123 1.371(6) . ?
C124 H124 0.9300 . ?
C123 C122 1.391(4) . ?
C123 H123 0.9300 . ?
C122 H122 0.9300 . ?
C111 C112 1.384(4) . ?
C111 C116 1.395(4) . ?
C221 C226 1.384(4) . ?
C221 C222 1.399(4) . ?
C226 C225 1.378(5) . ?
C226 H226 0.9300 . ?
C225 C224 1.382(6) . ?
C225 H225 0.9300 . ?
C224 C223 1.371(6) . ?
C224 H224 0.9300 . ?
C223 C222 1.368(5) . ?
C223 H223 0.9300 . ?
C222 H222 0.9300 . ?
C112 C113 1.384(5) . ?
C112 H112 0.9300 . ?
C116 C115 1.380(5) . ?
C116 H116 0.9300 . ?
C115 C114 1.375(6) . ?
C115 H115 0.9300 . ?
C113 C114 1.385(6) . ?
C113 H113 0.9300 . ?
C114 H114 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 P1 180.0 . 2_666 ?
P1 Ru1 P2 79.36(2) . 2_666 ?
P1 Ru1 P2 100.64(2) 2_666 2_666 ?
P1 Ru1 P2 100.64(2) . . ?
P1 Ru1 P2 79.36(2) 2_666 . ?
P2 Ru1 P2 180.0 2_666 . ?
P1 Ru1 Cl1 86.75(3) . 2_666 ?
P1 Ru1 Cl1 93.25(3) 2_666 2_666 ?
P2 Ru1 Cl1 83.90(3) 2_666 2_666 ?
P2 Ru1 Cl1 96.10(3) . 2_666 ?
P1 Ru1 Cl1 93.25(3) . . ?
P1 Ru1 Cl1 86.75(3) 2_666 . ?
P2 Ru1 Cl1 96.10(3) 2_666 . ?
P2 Ru1 Cl1 83.90(3) . . ?
Cl1 Ru1 Cl1 180.0 2_666 . ?
C211 P2 C221 103.46(13) . . ?
C211 P2 C2 104.27(12) . 2_666 ?
C221 P2 C2 102.87(12) . 2_666 ?
C211 P2 Ru1 119.48(9) . . ?
C221 P2 Ru1 119.51(9) . . ?
C2 P2 Ru1 105.09(8) 2_666 . ?
C1 P1 C111 104.00(12) . . ?
C1 P1 C121 102.81(12) . . ?
C111 P1 C121 104.00(12) . . ?
C1 P1 Ru1 105.41(8) . . ?
C111 P1 Ru1 116.31(8) . . ?
C121 P1 Ru1 122.14(9) . . ?
C212 C211 C216 119.2(3) . . ?
C212 C211 P2 120.3(2) . . ?
C216 C211 P2 120.4(2) . . ?
C215 C216 C211 119.8(3) . . ?
C215 C216 H216 120.1 . . ?
C211 C216 H216 120.1 . . ?
C214 C215 C216 120.5(3) . . ?
C214 C215 H215 119.7 . . ?
C216 C215 H215 119.7 . . ?
C213 C214 C215 120.0(3) . . ?
C213 C214 H214 120.0 . . ?
C215 C214 H214 120.0 . . ?
C214 C213 C212 120.2(4) . . ?
C214 C213 H213 119.9 . . ?
C212 C213 H213 119.9 . . ?
C211 C212 C213 120.2(3) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 H212 119.9 . . ?
C3 C2 C1 119.5(2) . . ?
C3 C2 P2 123.5(2) . 2_666 ?
C1 C2 P2 116.88(18) . 2_666 ?
C2 C1 C6 119.6(2) . . ?
C2 C1 P1 117.62(18) . . ?
C6 C1 P1 122.8(2) . . ?
C5 C6 C1 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C1 C6 H6 120.2 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C122 C121 C126 119.1(3) . . ?
C122 C121 P1 118.8(2) . . ?
C126 C121 P1 122.1(2) . . ?
C121 C126 C125 119.9(3) . . ?
C121 C126 H126 120.1 . . ?
C125 C126 H126 120.1 . . ?
C124 C125 C126 120.3(3) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C123 C124 C125 120.0(3) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C123 C122 120.1(3) . . ?
C124 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
C121 C122 C123 120.6(3) . . ?
C121 C122 H122 119.7 . . ?
C123 C122 H122 119.7 . . ?
C112 C111 C116 118.8(3) . . ?
C112 C111 P1 122.1(2) . . ?
C116 C111 P1 119.1(2) . . ?
C226 C221 C222 118.3(3) . . ?
C226 C221 P2 119.4(2) . . ?
C222 C221 P2 122.2(2) . . ?
C225 C226 C221 120.8(3) . . ?
C225 C226 H226 119.6 . . ?
C221 C226 H226 119.6 . . ?
C224 C225 C226 120.1(4) . . ?
C224 C225 H225 119.9 . . ?
C226 C225 H225 119.9 . . ?
C223 C224 C225 119.5(3) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
C222 C223 C224 120.9(4) . . ?
C222 C223 H223 119.5 . . ?
C224 C223 H223 119.5 . . ?
C223 C222 C221 120.4(3) . . ?
C223 C222 H222 119.8 . . ?
C221 C222 H222 119.8 . . ?
C113 C112 C111 120.3(3) . . ?
C113 C112 H112 119.9 . . ?
C111 C112 H112 119.9 . . ?
C115 C116 C111 120.7(3) . . ?
C115 C116 H116 119.7 . . ?
C111 C116 H116 119.7 . . ?
C114 C115 C116 120.2(3) . . ?
C114 C115 H115 119.9 . . ?
C116 C115 H115 119.9 . . ?
C112 C113 C114 120.5(3) . . ?
C112 C113 H113 119.8 . . ?
C114 C113 H113 119.8 . . ?
C115 C114 C113 119.6(3) . . ?
C115 C114 H114 120.2 . . ?
C113 C114 H114 120.2 . . ?
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.004 -0.010 0.000 387 69 ' '
_platon_squeeze_details          
;
;


_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.64
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.160
_refine_diff_density_min         -1.412
_refine_diff_density_rms         0.090
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_sb_am16
_database_code_depnum_ccdc_archive 'CCDC 1489490'
_audit_update_record             
;
2016-07-01 deposited with the CCDC.	2021-04-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H40 N2 O4 P2 Ru'
_chemical_formula_weight         883.10

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

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0627(4)
_cell_length_b                   10.8128(4)
_cell_length_c                   20.1657(8)
_cell_angle_alpha                76.224(2)
_cell_angle_beta                 79.050(3)
_cell_angle_gamma                84.212(3)
_cell_volume                     2088.67(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Cubic
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28331
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_sigmaI/netI    0.0904
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.06
_diffrn_reflns_theta_max         24.48
_reflns_number_total             6870
_reflns_number_gt                4371
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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)+(0.0852P)²+0.0111P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6870
_refine_ls_number_parameters     519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0537
_refine_ls_wR_factor_ref         0.1518
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_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 0.34348(5) 0.31980(4) 0.25038(2) 0.04368(17) Uani 1 1 d . . .
P1 P 0.25829(16) 0.52295(12) 0.22658(7) 0.0447(4) Uani 1 1 d . . .
P2 P 0.35796(16) 0.36155(12) 0.35331(7) 0.0463(4) Uani 1 1 d . . .
O2 O 0.0412(5) 0.0741(5) 0.3395(3) 0.0974(17) Uani 1 1 d . . .
O1 O 0.1513(4) 0.2522(3) 0.29192(18) 0.0546(10) Uani 1 1 d . . .
O3 O 0.5387(4) 0.3563(3) 0.1964(2) 0.0553(10) Uani 1 1 d . . .
O4 O 0.6561(5) 0.4033(5) 0.0871(2) 0.0854(14) Uani 1 1 d . . .
N2 N 0.3277(5) 0.2941(4) 0.1522(2) 0.0442(11) Uani 1 1 d . . .
N1 N 0.3926(6) 0.1222(4) 0.2797(2) 0.0522(12) Uani 1 1 d . . .
C105 C 0.8899(10) 0.0963(10) 0.1942(6) 0.133(4) Uani 1 1 d . . .
H105 H 0.8928 0.1516 0.2228 0.159 Uiso 1 1 calc R . .
C111 C 0.1223(6) 0.5447(5) 0.1764(3) 0.0457(13) Uani 1 1 d . . .
C116 C 0.1502(7) 0.5815(5) 0.1043(3) 0.0605(16) Uani 1 1 d . . .
H116 H 0.2360 0.6064 0.0817 0.073 Uiso 1 1 calc R . .
C115 C 0.0489(8) 0.5807(6) 0.0666(3) 0.074(2) Uani 1 1 d . . .
H115 H 0.0670 0.6076 0.0186 0.089 Uiso 1 1 calc R . .
C114 C -0.0771(8) 0.5414(6) 0.0984(4) 0.076(2) Uani 1 1 d . . .
H114 H -0.1439 0.5415 0.0722 0.091 Uiso 1 1 calc R . .
C113 C -0.1040(7) 0.5020(6) 0.1692(4) 0.0715(19) Uani 1 1 d . . .
H113 H -0.1890 0.4738 0.1911 0.086 Uiso 1 1 calc R . .
C112 C -0.0054(6) 0.5039(5) 0.2080(3) 0.0577(16) Uani 1 1 d . . .
H112 H -0.0249 0.4775 0.2560 0.069 Uiso 1 1 calc R . .
C121 C 0.3619(6) 0.6599(5) 0.1869(3) 0.0463(14) Uani 1 1 d . . .
C122 C 0.3050(7) 0.7791(5) 0.1586(3) 0.0689(18) Uani 1 1 d . . .
H122 H 0.2133 0.7895 0.1555 0.083 Uiso 1 1 calc R . .
C123 C 0.3873(9) 0.8829(6) 0.1349(4) 0.083(2) Uani 1 1 d . . .
H123 H 0.3497 0.9623 0.1153 0.100 Uiso 1 1 calc R . .
C124 C 0.5201(9) 0.8702(6) 0.1398(4) 0.081(2) Uani 1 1 d . . .
H124 H 0.5728 0.9407 0.1246 0.097 Uiso 1 1 calc R . .
C125 C 0.5773(7) 0.7532(6) 0.1672(3) 0.0713(19) Uani 1 1 d . . .
H125 H 0.6691 0.7439 0.1699 0.086 Uiso 1 1 calc R . .
C126 C 0.4975(7) 0.6481(5) 0.1909(3) 0.0566(16) Uani 1 1 d . . .
H126 H 0.5366 0.5689 0.2098 0.068 Uiso 1 1 calc R . .
C1 C 0.1842(6) 0.5644(5) 0.3091(3) 0.0481(14) Uani 1 1 d . . .
C6 C 0.0843(6) 0.6632(5) 0.3167(3) 0.0593(16) Uani 1 1 d . . .
H6 H 0.0484 0.7097 0.2784 0.071 Uiso 1 1 calc R . .
C5 C 0.0396(7) 0.6916(5) 0.3802(3) 0.0670(18) Uani 1 1 d . . .
H5 H -0.0263 0.7573 0.3847 0.080 Uiso 1 1 calc R . .
C4 C 0.0916(7) 0.6238(6) 0.4373(3) 0.0696(19) Uani 1 1 d . . .
H4 H 0.0620 0.6446 0.4801 0.083 Uiso 1 1 calc R . .
C3 C 0.1869(7) 0.5259(5) 0.4313(3) 0.0623(17) Uani 1 1 d . . .
H3 H 0.2202 0.4795 0.4704 0.075 Uiso 1 1 calc R . .
C2 C 0.2354(6) 0.4939(5) 0.3667(3) 0.0485(14) Uani 1 1 d . . .
C221 C 0.5205(7) 0.4065(5) 0.3655(3) 0.0539(15) Uani 1 1 d . . .
C222 C 0.5362(8) 0.5074(5) 0.3931(3) 0.0673(18) Uani 1 1 d . . .
H222 H 0.4612 0.5596 0.4060 0.081 Uiso 1 1 calc R . .
C223 C 0.6647(9) 0.5321(7) 0.4019(4) 0.081(2) Uani 1 1 d . . .
H223 H 0.6747 0.6018 0.4196 0.097 Uiso 1 1 calc R . .
C224 C 0.7749(9) 0.4555(8) 0.3847(4) 0.082(2) Uani 1 1 d . . .
H224 H 0.8597 0.4719 0.3914 0.098 Uiso 1 1 calc R . .
C225 C 0.7606(7) 0.3518(7) 0.3568(3) 0.0725(19) Uani 1 1 d . . .
H225 H 0.8353 0.2978 0.3458 0.087 Uiso 1 1 calc R . .
C226 C 0.6344(7) 0.3308(6) 0.3459(3) 0.0631(17) Uani 1 1 d . . .
H226 H 0.6254 0.2648 0.3251 0.076 Uiso 1 1 calc R . .
C211 C 0.3086(7) 0.2408(5) 0.4339(3) 0.0509(15) Uani 1 1 d . . .
C216 C 0.1753(7) 0.2062(5) 0.4503(3) 0.0578(16) Uani 1 1 d . . .
H216 H 0.1134 0.2466 0.4220 0.069 Uiso 1 1 calc R . .
C215 C 0.1332(8) 0.1107(6) 0.5092(3) 0.075(2) Uani 1 1 d . . .
H215 H 0.0441 0.0867 0.5200 0.090 Uiso 1 1 calc R . .
C214 C 0.2260(10) 0.0532(6) 0.5507(4) 0.085(2) Uani 1 1 d . . .
H214 H 0.1994 -0.0101 0.5900 0.102 Uiso 1 1 calc R . .
C213 C 0.3565(9) 0.0881(7) 0.5348(4) 0.087(2) Uani 1 1 d . . .
H213 H 0.4180 0.0481 0.5634 0.104 Uiso 1 1 calc R . .
C212 C 0.3994(7) 0.1825(6) 0.4766(3) 0.0700(18) Uani 1 1 d . . .
H212 H 0.4887 0.2061 0.4665 0.084 Uiso 1 1 calc R . .
C11 C 0.2812(8) 0.0553(6) 0.3098(3) 0.0657(18) Uani 1 1 d . . .
C12 C 0.1467(8) 0.1305(7) 0.3152(3) 0.0691(19) Uani 1 1 d . . .
C10 C 0.2950(11) -0.0758(7) 0.3331(4) 0.102(3) Uani 1 1 d . . .
H10 H 0.2191 -0.1221 0.3539 0.122 Uiso 1 1 calc R . .
C9 C 0.4195(13) -0.1362(7) 0.3253(5) 0.110(3) Uani 1 1 d . . .
H9 H 0.4287 -0.2243 0.3407 0.132 Uiso 1 1 calc R . .
C8 C 0.5304(11) -0.0702(7) 0.2954(4) 0.101(3) Uani 1 1 d . . .
H8 H 0.6159 -0.1119 0.2902 0.121 Uiso 1 1 calc R . .
C7 C 0.5140(8) 0.0626(6) 0.2725(3) 0.0691(19) Uani 1 1 d . . .
H7 H 0.5897 0.1093 0.2519 0.083 Uiso 1 1 calc R . .
C18 C 0.5533(6) 0.3654(5) 0.1303(4) 0.0601(16) Uani 1 1 d . . .
C17 C 0.4364(7) 0.3247(5) 0.1042(3) 0.0545(15) Uani 1 1 d . . .
C13 C 0.2199(7) 0.2580(5) 0.1333(3) 0.0596(16) Uani 1 1 d . . .
H13 H 0.1429 0.2380 0.1666 0.072 Uiso 1 1 calc R . .
C14 C 0.2189(8) 0.2492(6) 0.0655(3) 0.0716(19) Uani 1 1 d . . .
H14 H 0.1439 0.2218 0.0535 0.086 Uiso 1 1 calc R . .
C15 C 0.3307(9) 0.2820(7) 0.0179(4) 0.085(2) Uani 1 1 d . . .
H15 H 0.3319 0.2774 -0.0277 0.102 Uiso 1 1 calc R . .
C16 C 0.4433(8) 0.3222(7) 0.0347(3) 0.080(2) Uani 1 1 d . . .
H16 H 0.5195 0.3462 0.0016 0.096 Uiso 1 1 calc R . .
C104 C 0.9288(11) -0.0285(10) 0.2125(6) 0.126(3) Uani 1 1 d . . .
H104 H 0.9605 -0.0606 0.2540 0.151 Uiso 1 1 calc R . .
C106 C 0.8432(10) 0.1408(9) 0.1279(7) 0.141(5) Uani 1 1 d . . .
H106 H 0.8160 0.2261 0.1131 0.169 Uiso 1 1 calc R . .
C107 C 0.7899(15) 0.0934(14) 0.0212(6) 0.242(8) Uani 1 1 d . . .
H10A H 0.8031 0.0227 -0.0010 0.364 Uiso 1 1 calc R . .
H10B H 0.8390 0.1635 -0.0082 0.364 Uiso 1 1 calc R . .
H10C H 0.6951 0.1187 0.0294 0.364 Uiso 1 1 calc R . .
C102 C 0.8811(10) -0.0708(10) 0.1064(8) 0.154(5) Uani 1 1 d . . .
H102 H 0.8814 -0.1264 0.0776 0.185 Uiso 1 1 calc R . .
C103 C 0.9211(12) -0.1107(11) 0.1679(7) 0.147(5) Uani 1 1 d . . .
H103 H 0.9452 -0.1969 0.1823 0.176 Uiso 1 1 calc R . .
C101 C 0.8398(13) 0.0553(13) 0.0876(6) 0.134(4) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O3 2.083(4) . ?
Ru1 O1 2.087(4) . ?
Ru1 N2 2.101(4) . ?
Ru1 N1 2.111(5) . ?
Ru1 P1 2.2504(14) . ?
Ru1 P2 2.2601(14) . ?
P1 C111 1.817(5) . ?
P1 C1 1.828(5) . ?
P1 C121 1.831(5) . ?
P2 C221 1.827(6) . ?
P2 C2 1.828(5) . ?
P2 C211 1.845(5) . ?
O2 C12 1.237(7) . ?
O1 C12 1.290(7) . ?
O3 C18 1.295(7) . ?
O4 C18 1.253(7) . ?
N2 C17 1.326(7) . ?
N2 C13 1.337(7) . ?
N1 C7 1.322(8) . ?
N1 C11 1.359(8) . ?
C105 C104 1.349(11) . ?
C105 C106 1.459(14) . ?
C105 H105 0.9300 . ?
C111 C112 1.386(8) . ?
C111 C116 1.394(7) . ?
C116 C115 1.383(8) . ?
C116 H116 0.9300 . ?
C115 C114 1.367(9) . ?
C115 H115 0.9300 . ?
C114 C113 1.372(9) . ?
C114 H114 0.9300 . ?
C113 C112 1.380(8) . ?
C113 H113 0.9300 . ?
C112 H112 0.9300 . ?
C121 C126 1.374(8) . ?
C121 C122 1.393(8) . ?
C122 C123 1.399(9) . ?
C122 H122 0.9300 . ?
C123 C124 1.350(10) . ?
C123 H123 0.9300 . ?
C124 C125 1.370(9) . ?
C124 H124 0.9300 . ?
C125 C126 1.394(8) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?
C1 C2 1.386(7) . ?
C1 C6 1.407(7) . ?
C6 C5 1.369(8) . ?
C6 H6 0.9300 . ?
C5 C4 1.374(8) . ?
C5 H5 0.9300 . ?
C4 C3 1.367(8) . ?
C4 H4 0.9300 . ?
C3 C2 1.412(7) . ?
C3 H3 0.9300 . ?
C221 C222 1.373(8) . ?
C221 C226 1.390(8) . ?
C222 C223 1.397(9) . ?
C222 H222 0.9300 . ?
C223 C224 1.357(10) . ?
C223 H223 0.9300 . ?
C224 C225 1.399(9) . ?
C224 H224 0.9300 . ?
C225 C226 1.379(9) . ?
C225 H225 0.9300 . ?
C226 H226 0.9300 . ?
C211 C212 1.378(8) . ?
C211 C216 1.386(8) . ?
C216 C215 1.405(8) . ?
C216 H216 0.9300 . ?
C215 C214 1.374(10) . ?
C215 H215 0.9300 . ?
C214 C213 1.361(10) . ?
C214 H214 0.9300 . ?
C213 C212 1.390(9) . ?
C213 H213 0.9300 . ?
C212 H212 0.9300 . ?
C11 C10 1.384(9) . ?
C11 C12 1.506(10) . ?
C10 C9 1.352(12) . ?
C10 H10 0.9300 . ?
C9 C8 1.348(12) . ?
C9 H9 0.9300 . ?
C8 C7 1.403(9) . ?
C8 H8 0.9300 . ?
C7 H7 0.9300 . ?
C18 C17 1.518(9) . ?
C17 C16 1.397(8) . ?
C13 C14 1.395(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.350(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.378(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C104 C103 1.424(14) . ?
C104 H104 0.9300 . ?
C106 C101 1.376(14) . ?
C106 H106 0.9300 . ?
C107 C101 1.471(14) . ?
C107 H10A 0.9600 . ?
C107 H10B 0.9600 . ?
C107 H10C 0.9600 . ?
C102 C103 1.335(15) . ?
C102 C101 1.370(14) . ?
C102 H102 0.9300 . ?
C103 H103 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ru1 O1 167.30(14) . . ?
O3 Ru1 N2 78.76(17) . . ?
O1 Ru1 N2 91.19(16) . . ?
O3 Ru1 N1 92.49(18) . . ?
O1 Ru1 N1 79.36(18) . . ?
N2 Ru1 N1 88.33(15) . . ?
O3 Ru1 P1 96.24(11) . . ?
O1 Ru1 P1 91.88(11) . . ?
N2 Ru1 P1 92.46(11) . . ?
N1 Ru1 P1 171.22(15) . . ?
O3 Ru1 P2 100.74(11) . . ?
O1 Ru1 P2 89.80(11) . . ?
N2 Ru1 P2 176.19(11) . . ?
N1 Ru1 P2 95.47(12) . . ?
P1 Ru1 P2 83.83(5) . . ?
C111 P1 C1 106.5(3) . . ?
C111 P1 C121 104.7(2) . . ?
C1 P1 C121 99.7(2) . . ?
C111 P1 Ru1 112.81(16) . . ?
C1 P1 Ru1 107.50(17) . . ?
C121 P1 Ru1 123.8(2) . . ?
C221 P2 C2 106.3(3) . . ?
C221 P2 C211 101.9(3) . . ?
C2 P2 C211 101.3(3) . . ?
C221 P2 Ru1 118.4(2) . . ?
C2 P2 Ru1 107.59(18) . . ?
C211 P2 Ru1 119.37(17) . . ?
C12 O1 Ru1 116.0(4) . . ?
C18 O3 Ru1 114.7(4) . . ?
C17 N2 C13 118.5(5) . . ?
C17 N2 Ru1 114.2(4) . . ?
C13 N2 Ru1 127.2(4) . . ?
C7 N1 C11 120.2(6) . . ?
C7 N1 Ru1 127.7(4) . . ?
C11 N1 Ru1 112.0(4) . . ?
C104 C105 C106 117.3(10) . . ?
C104 C105 H105 121.4 . . ?
C106 C105 H105 121.4 . . ?
C112 C111 C116 118.6(5) . . ?
C112 C111 P1 120.1(4) . . ?
C116 C111 P1 120.4(5) . . ?
C115 C116 C111 119.3(6) . . ?
C115 C116 H116 120.3 . . ?
C111 C116 H116 120.3 . . ?
C114 C115 C116 121.6(6) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C115 C114 C113 119.3(6) . . ?
C115 C114 H114 120.3 . . ?
C113 C114 H114 120.3 . . ?
C114 C113 C112 120.2(6) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C112 C111 120.9(6) . . ?
C113 C112 H112 119.6 . . ?
C111 C112 H112 119.6 . . ?
C126 C121 C122 118.8(5) . . ?
C126 C121 P1 119.0(4) . . ?
C122 C121 P1 121.8(5) . . ?
C121 C122 C123 119.2(7) . . ?
C121 C122 H122 120.4 . . ?
C123 C122 H122 120.4 . . ?
C124 C123 C122 121.3(7) . . ?
C124 C123 H123 119.3 . . ?
C122 C123 H123 119.3 . . ?
C123 C124 C125 119.9(7) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C126 119.9(7) . . ?
C124 C125 H125 120.1 . . ?
C126 C125 H125 120.1 . . ?
C121 C126 C125 120.8(6) . . ?
C121 C126 H126 119.6 . . ?
C125 C126 H126 119.6 . . ?
C2 C1 C6 119.5(5) . . ?
C2 C1 P1 115.9(4) . . ?
C6 C1 P1 124.6(4) . . ?
C5 C6 C1 120.5(6) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
C6 C5 C4 120.4(6) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C3 C4 C5 120.1(6) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 121.1(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C1 C2 C3 118.4(5) . . ?
C1 C2 P2 116.8(4) . . ?
C3 C2 P2 124.7(4) . . ?
C222 C221 C226 118.8(6) . . ?
C222 C221 P2 124.5(5) . . ?
C226 C221 P2 116.7(4) . . ?
C221 C222 C223 120.2(7) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 H222 119.9 . . ?
C224 C223 C222 120.7(7) . . ?
C224 C223 H223 119.6 . . ?
C222 C223 H223 119.6 . . ?
C223 C224 C225 119.9(7) . . ?
C223 C224 H224 120.1 . . ?
C225 C224 H224 120.1 . . ?
C226 C225 C224 119.1(7) . . ?
C226 C225 H225 120.5 . . ?
C224 C225 H225 120.5 . . ?
C225 C226 C221 121.2(6) . . ?
C225 C226 H226 119.4 . . ?
C221 C226 H226 119.4 . . ?
C212 C211 C216 119.6(5) . . ?
C212 C211 P2 122.5(5) . . ?
C216 C211 P2 117.8(5) . . ?
C211 C216 C215 120.4(6) . . ?
C211 C216 H216 119.8 . . ?
C215 C216 H216 119.8 . . ?
C214 C215 C216 118.9(7) . . ?
C214 C215 H215 120.6 . . ?
C216 C215 H215 120.6 . . ?
C213 C214 C215 120.5(7) . . ?
C213 C214 H214 119.7 . . ?
C215 C214 H214 119.7 . . ?
C214 C213 C212 121.2(7) . . ?
C214 C213 H213 119.4 . . ?
C212 C213 H213 119.4 . . ?
C211 C212 C213 119.4(7) . . ?
C211 C212 H212 120.3 . . ?
C213 C212 H212 120.3 . . ?
N1 C11 C10 119.8(8) . . ?
N1 C11 C12 116.8(5) . . ?
C10 C11 C12 123.4(7) . . ?
O2 C12 O1 124.5(7) . . ?
O2 C12 C11 119.6(7) . . ?
O1 C12 C11 115.8(6) . . ?
C9 C10 C11 119.6(9) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C8 C9 C10 120.8(8) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C8 C7 118.6(9) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
N1 C7 C8 120.9(8) . . ?
N1 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
O4 C18 O3 125.1(6) . . ?
O4 C18 C17 118.4(6) . . ?
O3 C18 C17 116.5(5) . . ?
N2 C17 C16 123.2(6) . . ?
N2 C17 C18 114.8(5) . . ?
C16 C17 C18 122.0(6) . . ?
N2 C13 C14 122.3(6) . . ?
N2 C13 H13 118.8 . . ?
C14 C13 H13 118.8 . . ?
C15 C14 C13 117.6(7) . . ?
C15 C14 H14 121.2 . . ?
C13 C14 H14 121.2 . . ?
C14 C15 C16 122.1(7) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C15 C16 C17 116.3(7) . . ?
C15 C16 H16 121.9 . . ?
C17 C16 H16 121.9 . . ?
C105 C104 C103 119.8(11) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
C101 C106 C105 119.4(10) . . ?
C101 C106 H106 120.3 . . ?
C105 C106 H106 120.3 . . ?
C101 C107 H10A 109.5 . . ?
C101 C107 H10B 109.5 . . ?
H10A C107 H10B 109.5 . . ?
C101 C107 H10C 109.5 . . ?
H10A C107 H10C 109.5 . . ?
H10B C107 H10C 109.5 . . ?
C103 C102 C101 117.3(14) . . ?
C103 C102 H102 121.3 . . ?
C101 C102 H102 121.3 . . ?
C102 C103 C104 123.6(12) . . ?
C102 C103 H103 118.2 . . ?
C104 C103 H103 118.2 . . ?
C102 C101 C106 122.6(12) . . ?
C102 C101 C107 115.3(14) . . ?
C106 C101 C107 122.0(14) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        24.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.732
_refine_diff_density_rms         0.078
