# 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 2017

####################################################################### 
# 
# 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_A3
_database_code_depnum_ccdc_archive 'CCDC 1565376'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-11-14 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         'C13 H13 N3 O2 S'
_chemical_formula_sum            'C13 H13 N3 O2 S'
_chemical_formula_weight         275.32

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2790(5)
_cell_length_b                   9.6051(5)
_cell_length_c                   14.5588(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.782(3)
_cell_angle_gamma                90
_cell_volume                     1297.44(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9789
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      36.32

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.480
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.251
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45883
_diffrn_reflns_av_unetI/netI     0.0164
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.195
_diffrn_reflns_theta_max         36.422
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6275
_reflns_number_gt                5507
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0559P)²+0.4239P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6275
_refine_ls_number_parameters     180
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0365
_refine_ls_wR_factor_ref         0.1065
_refine_ls_wR_factor_gt          0.1013
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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_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
S1 S 0.19018(2) 0.54767(2) 0.60333(2) 0.01715(5) Uani 1 1 d . . . . .
O1 O 0.78525(6) -0.13731(6) 0.55841(4) 0.01819(11) Uani 1 1 d . . . . .
O2 O 0.62946(8) -0.11586(8) 0.66961(5) 0.02660(14) Uani 1 1 d . . . . .
N1 N 0.47054(6) 0.25101(7) 0.56487(4) 0.01303(10) Uani 1 1 d . . . . .
N2 N 0.38586(7) 0.34762(7) 0.60773(4) 0.01457(11) Uani 1 1 d . . . . .
H2N H 0.3768(14) 0.3513(14) 0.6662(9) 0.017 Uiso 1 1 d . U . . .
N3 N 0.32792(7) 0.42874(7) 0.46426(5) 0.01549(11) Uani 1 1 d . . . . .
H3N H 0.3863(14) 0.3641(14) 0.4453(9) 0.019 Uiso 1 1 d . U . . .
C1 C 0.68166(8) -0.06222(8) 0.60225(6) 0.01674(13) Uani 1 1 d . . . . .
C2 C 0.64290(7) 0.07376(8) 0.56383(5) 0.01327(11) Uani 1 1 d . . . . .
C3 C 0.69765(8) 0.11258(8) 0.48154(5) 0.01406(12) Uani 1 1 d . . . . .
H3 H 0.6685 0.1986 0.4550 0.017 Uiso 1 1 calc R U . . .
C4 C 0.79823(8) 0.02670(8) 0.43416(5) 0.01528(12) Uani 1 1 d . . . . .
C5 C 0.86143(9) 0.06514(10) 0.35068(6) 0.02118(15) Uani 1 1 d . . . . .
H5 H 0.8340 0.1497 0.3214 0.025 Uiso 1 1 calc R U . . .
C6 C 0.96354(10) -0.02006(12) 0.31105(6) 0.02580(18) Uani 1 1 d . . . . .
H6 H 1.0061 0.0058 0.2546 0.031 Uiso 1 1 calc R U . . .
C7 C 1.00382(9) -0.14416(11) 0.35433(7) 0.02585(18) Uani 1 1 d . . . . .
H7 H 1.0731 -0.2026 0.3263 0.031 Uiso 1 1 calc R U . . .
C8 C 0.94480(9) -0.18384(9) 0.43732(7) 0.02227(16) Uani 1 1 d . . . . .
H8 H 0.9736 -0.2677 0.4668 0.027 Uiso 1 1 calc R U . . .
C9 C 0.84213(8) -0.09703(8) 0.47597(6) 0.01644(13) Uani 1 1 d . . . . .
C10 C 0.54548(8) 0.16668(8) 0.61528(5) 0.01387(12) Uani 1 1 d . . . . .
C11 C 0.54644(11) 0.16931(11) 0.71820(6) 0.02454(17) Uani 1 1 d . . . . .
H11A H 0.5617 0.2650 0.7397 0.037 Uiso 1 1 calc R U . . .
H11B H 0.6244 0.1097 0.7417 0.037 Uiso 1 1 calc R U . . .
H11C H 0.4539 0.1349 0.7406 0.037 Uiso 1 1 calc R U . . .
C12 C 0.30632(7) 0.43717(7) 0.55422(5) 0.01309(11) Uani 1 1 d . . . . .
C13 C 0.24128(9) 0.50262(10) 0.39668(6) 0.02185(15) Uani 1 1 d . . . . .
H13A H 0.1389 0.4863 0.4084 0.033 Uiso 1 1 calc R U . . .
H13B H 0.2646 0.4691 0.3351 0.033 Uiso 1 1 calc R U . . .
H13C H 0.2617 0.6025 0.4008 0.033 Uiso 1 1 calc R U . . .


_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
S1 C12 1.6793(7) . ?
O1 C1 1.3669(10) . ?
O1 C9 1.3733(11) . ?
O2 C1 1.2144(10) . ?
N1 C10 1.2901(9) . ?
N1 N2 1.3716(9) . ?
N2 C12 1.3696(9) . ?
N2 H2N 0.857(12) . ?
N3 C12 1.3301(10) . ?
N3 C13 1.4479(10) . ?
N3 H3N 0.872(13) . ?
C1 C2 1.4638(11) . ?
C2 C3 1.3599(10) . ?
C2 C10 1.4809(10) . ?
C3 C4 1.4300(10) . ?
C3 H3 0.9500 . ?
C4 C9 1.3935(11) . ?
C4 C5 1.4060(12) . ?
C5 C6 1.3839(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.3969(16) . ?
C6 H6 0.9500 . ?
C7 C8 1.3867(15) . ?
C7 H7 0.9500 . ?
C8 C9 1.3908(11) . ?
C8 H8 0.9500 . ?
C10 C11 1.4986(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C9 122.72(6) . . ?
C10 N1 N2 118.28(6) . . ?
C12 N2 N1 118.28(6) . . ?
C12 N2 H2N 118.6(9) . . ?
N1 N2 H2N 123.0(9) . . ?
C12 N3 C13 123.34(7) . . ?
C12 N3 H3N 117.3(9) . . ?
C13 N3 H3N 118.4(9) . . ?
O2 C1 O1 116.36(7) . . ?
O2 C1 C2 126.05(8) . . ?
O1 C1 C2 117.59(7) . . ?
C3 C2 C1 119.24(7) . . ?
C3 C2 C10 121.22(7) . . ?
C1 C2 C10 119.54(6) . . ?
C2 C3 C4 121.40(7) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C9 C4 C5 118.60(7) . . ?
C9 C4 C3 118.04(7) . . ?
C5 C4 C3 123.24(7) . . ?
C6 C5 C4 120.07(9) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.80(9) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.41(8) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 117.94(9) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
O1 C9 C8 117.27(8) . . ?
O1 C9 C4 120.56(7) . . ?
C8 C9 C4 122.16(8) . . ?
N1 C10 C2 114.75(6) . . ?
N1 C10 C11 123.64(7) . . ?
C2 C10 C11 121.37(6) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N2 115.75(6) . . ?
N3 C12 S1 124.33(6) . . ?
N2 C12 S1 119.92(6) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C12 179.99(7) . . . . ?
C9 O1 C1 O2 172.59(7) . . . . ?
C9 O1 C1 C2 -6.89(11) . . . . ?
O2 C1 C2 C3 -171.81(8) . . . . ?
O1 C1 C2 C3 7.61(10) . . . . ?
O2 C1 C2 C10 8.44(12) . . . . ?
O1 C1 C2 C10 -172.14(6) . . . . ?
C1 C2 C3 C4 -3.40(11) . . . . ?
C10 C2 C3 C4 176.35(7) . . . . ?
C2 C3 C4 C9 -1.74(11) . . . . ?
C2 C3 C4 C5 -177.61(8) . . . . ?
C9 C4 C5 C6 0.85(12) . . . . ?
C3 C4 C5 C6 176.69(8) . . . . ?
C4 C5 C6 C7 -0.13(14) . . . . ?
C5 C6 C7 C8 -0.76(14) . . . . ?
C6 C7 C8 C9 0.88(13) . . . . ?
C1 O1 C9 C8 -178.69(7) . . . . ?
C1 O1 C9 C4 1.79(11) . . . . ?
C7 C8 C9 O1 -179.65(7) . . . . ?
C7 C8 C9 C4 -0.13(12) . . . . ?
C5 C4 C9 O1 178.78(7) . . . . ?
C3 C4 C9 O1 2.72(11) . . . . ?
C5 C4 C9 C8 -0.73(12) . . . . ?
C3 C4 C9 C8 -176.78(7) . . . . ?
N2 N1 C10 C2 -175.15(6) . . . . ?
N2 N1 C10 C11 -0.67(12) . . . . ?
C3 C2 C10 N1 28.05(10) . . . . ?
C1 C2 C10 N1 -152.20(7) . . . . ?
C3 C2 C10 C11 -146.57(8) . . . . ?
C1 C2 C10 C11 33.18(11) . . . . ?
C13 N3 C12 N2 172.17(7) . . . . ?
C13 N3 C12 S1 -7.58(11) . . . . ?
N1 N2 C12 N3 -5.14(10) . . . . ?
N1 N2 C12 S1 174.63(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O2 0.857(12) 2.413(13) 3.2656(10) 173.4(12) 2_656
C11 H11A O2 0.98 2.50 3.1084(11) 119.8 2_656
C11 H11B S1 0.98 2.88 3.7304(9) 145.5 2_646
C11 H11B O2 0.98 2.41 2.9345(13) 113.1 .

_refine_diff_density_max         0.714
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.069

####################################################################### 
# 
# 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_A4
_database_code_depnum_ccdc_archive 'CCDC 1565377'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-11-14 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         'C14 H15 N3 O2 S'
_chemical_formula_sum            'C14 H15 N3 O2 S'
_chemical_formula_weight         289.35

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.2211(8)
_cell_length_b                   8.0419(4)
_cell_length_c                   20.7942(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.004(3)
_cell_angle_gamma                90
_cell_volume                     2768.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    8185
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      36.31

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_F_000             1216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.239
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19810
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0261
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.877
_diffrn_reflns_theta_max         36.365
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6705
_reflns_number_gt                5570
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0548P)²+1.2761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6705
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0988
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
S1 S 0.58229(2) 0.93252(3) 0.19724(2) 0.01699(5) Uani 1 1 d . . . . .
O1 O 0.74535(4) 0.46162(8) 0.58343(3) 0.01432(10) Uani 1 1 d . . . . .
O2 O 0.63899(4) 0.62497(10) 0.55807(3) 0.02304(14) Uani 1 1 d . . . . .
N1 N 0.66466(4) 0.71460(8) 0.37011(3) 0.01298(11) Uani 1 1 d . . . . .
N2 N 0.61215(4) 0.78752(9) 0.31589(3) 0.01377(11) Uani 1 1 d . . . . .
H2N H 0.5595(8) 0.8098(16) 0.3130(7) 0.017 Uiso 1 1 d . U . . .
N3 N 0.72416(4) 0.85285(9) 0.28137(3) 0.01464(12) Uani 1 1 d . . . . .
H3N H 0.7512(8) 0.8206(17) 0.3187(7) 0.018 Uiso 1 1 d . U . . .
C1 C 0.68986(5) 0.55594(10) 0.53764(4) 0.01362(12) Uani 1 1 d . . . . .
C2 C 0.69876(4) 0.56434(9) 0.46960(4) 0.01230(12) Uani 1 1 d . . . . .
C3 C 0.76568(5) 0.49781(10) 0.45701(4) 0.01428(13) Uani 1 1 d . . . . .
H3 H 0.7716 0.5039 0.4130 0.017 Uiso 1 1 calc R U . . .
C4 C 0.82739(5) 0.41904(10) 0.50826(4) 0.01382(13) Uani 1 1 d . . . . .
C5 C 0.90004(5) 0.35889(12) 0.49863(5) 0.02055(16) Uani 1 1 d . . . . .
H5 H 0.9095 0.3668 0.4558 0.025 Uiso 1 1 calc R U . . .
C6 C 0.95773(5) 0.28817(13) 0.55138(5) 0.02262(17) Uani 1 1 d . . . . .
H6 H 1.0070 0.2485 0.5450 0.027 Uiso 1 1 calc R U . . .
C7 C 0.94328(5) 0.27528(11) 0.61405(5) 0.01926(15) Uani 1 1 d . . . . .
H7 H 0.9832 0.2267 0.6501 0.023 Uiso 1 1 calc R U . . .
C8 C 0.87198(5) 0.33186(10) 0.62486(4) 0.01611(13) Uani 1 1 d . . . . .
H8 H 0.8624 0.3220 0.6675 0.019 Uiso 1 1 calc R U . . .
C9 C 0.81482(4) 0.40362(9) 0.57133(4) 0.01237(12) Uani 1 1 d . . . . .
C10 C 0.63680(4) 0.65179(10) 0.41657(4) 0.01239(12) Uani 1 1 d . . . . .
C11 C 0.54983(5) 0.65795(12) 0.41637(4) 0.01879(15) Uani 1 1 d . . . . .
H11A H 0.5362 0.7708 0.4273 0.028 Uiso 1 1 calc R U . . .
H11B H 0.5407 0.5799 0.4497 0.028 Uiso 1 1 calc R U . . .
H11C H 0.5157 0.6271 0.3720 0.028 Uiso 1 1 calc R U . . .
C12 C 0.64414(5) 0.85464(9) 0.26804(4) 0.01296(12) Uani 1 1 d . . . . .
C13 C 0.76818(5) 0.91257(11) 0.23542(4) 0.01755(14) Uani 1 1 d . . . . .
H13A H 0.7488 1.0250 0.2192 0.021 Uiso 1 1 calc R U . . .
H13B H 0.7584 0.8374 0.1963 0.021 Uiso 1 1 calc R U . . .
C14 C 0.85772(5) 0.91875(12) 0.27074(5) 0.02066(16) Uani 1 1 d . . . . .
H14A H 0.8674 0.9970 0.3082 0.031 Uiso 1 1 calc R U . . .
H14B H 0.8873 0.9555 0.2392 0.031 Uiso 1 1 calc R U . . .
H14C H 0.8764 0.8078 0.2876 0.031 Uiso 1 1 calc R U . . .


_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
S1 C12 1.6821(8) . ?
O1 C9 1.3706(9) . ?
O1 C1 1.3760(9) . ?
O2 C1 1.2088(9) . ?
N1 C10 1.2938(10) . ?
N1 N2 1.3677(9) . ?
N2 C12 1.3738(10) . ?
N2 H2N 0.910(13) . ?
N3 C12 1.3286(10) . ?
N3 C13 1.4553(11) . ?
N3 H3N 0.830(14) . ?
C1 C2 1.4662(10) . ?
C2 C3 1.3599(10) . ?
C2 C10 1.4833(11) . ?
C3 C4 1.4289(11) . ?
C3 H3 0.9500 . ?
C4 C9 1.3923(11) . ?
C4 C5 1.4063(11) . ?
C5 C6 1.3831(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.3964(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.3847(12) . ?
C7 H7 0.9500 . ?
C8 C9 1.3917(11) . ?
C8 H8 0.9500 . ?
C10 C11 1.4974(11) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.5150(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 O1 C1 122.37(6) . . ?
C10 N1 N2 119.08(6) . . ?
N1 N2 C12 117.36(6) . . ?
N1 N2 H2N 124.0(8) . . ?
C12 N2 H2N 117.8(8) . . ?
C12 N3 C13 123.88(7) . . ?
C12 N3 H3N 118.7(9) . . ?
C13 N3 H3N 117.3(9) . . ?
O2 C1 O1 116.25(7) . . ?
O2 C1 C2 126.63(7) . . ?
O1 C1 C2 117.12(6) . . ?
C3 C2 C1 119.16(7) . . ?
C3 C2 C10 121.17(7) . . ?
C1 C2 C10 119.61(6) . . ?
C2 C3 C4 121.76(7) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
C9 C4 C5 118.62(7) . . ?
C9 C4 C3 117.72(7) . . ?
C5 C4 C3 123.65(7) . . ?
C6 C5 C4 120.08(8) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.79(8) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.42(8) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 118.01(8) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 H8 121.0 . . ?
O1 C9 C8 117.06(7) . . ?
O1 C9 C4 120.86(7) . . ?
C8 C9 C4 122.07(7) . . ?
N1 C10 C2 113.67(6) . . ?
N1 C10 C11 124.16(7) . . ?
C2 C10 C11 122.11(7) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C12 N2 116.40(7) . . ?
N3 C12 S1 123.83(6) . . ?
N2 C12 S1 119.77(6) . . ?
N3 C13 C14 109.71(7) . . ?
N3 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N3 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 N1 N2 C12 179.20(7) . . . . ?
C9 O1 C1 O2 -166.95(8) . . . . ?
C9 O1 C1 C2 12.35(11) . . . . ?
O2 C1 C2 C3 171.09(9) . . . . ?
O1 C1 C2 C3 -8.13(11) . . . . ?
O2 C1 C2 C10 -6.07(13) . . . . ?
O1 C1 C2 C10 174.71(7) . . . . ?
C1 C2 C3 C4 0.36(12) . . . . ?
C10 C2 C3 C4 177.47(7) . . . . ?
C2 C3 C4 C9 3.63(12) . . . . ?
C2 C3 C4 C5 -175.45(9) . . . . ?
C9 C4 C5 C6 -0.84(14) . . . . ?
C3 C4 C5 C6 178.23(9) . . . . ?
C4 C5 C6 C7 0.60(15) . . . . ?
C5 C6 C7 C8 0.07(15) . . . . ?
C6 C7 C8 C9 -0.46(13) . . . . ?
C1 O1 C9 C8 170.39(7) . . . . ?
C1 O1 C9 C4 -8.62(11) . . . . ?
C7 C8 C9 O1 -178.80(7) . . . . ?
C7 C8 C9 C4 0.20(12) . . . . ?
C5 C4 C9 O1 179.41(8) . . . . ?
C3 C4 C9 O1 0.28(11) . . . . ?
C5 C4 C9 C8 0.44(12) . . . . ?
C3 C4 C9 C8 -178.69(8) . . . . ?
N2 N1 C10 C2 175.16(7) . . . . ?
N2 N1 C10 C11 -2.06(12) . . . . ?
C3 C2 C10 N1 -25.70(11) . . . . ?
C1 C2 C10 N1 151.40(7) . . . . ?
C3 C2 C10 C11 151.59(8) . . . . ?
C1 C2 C10 C11 -31.31(11) . . . . ?
C13 N3 C12 N2 177.52(7) . . . . ?
C13 N3 C12 S1 -2.29(12) . . . . ?
N1 N2 C12 N3 -4.68(10) . . . . ?
N1 N2 C12 S1 175.14(6) . . . . ?
C12 N3 C13 C14 170.68(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N S1 0.910(13) 2.587(13) 3.4846(7) 168.9(11) 2_655
C11 H11B O2 0.98 2.44 2.9351(11) 110.6 .
C13 H13A N3 0.99 2.68 3.5638(12) 149.1 4_655

_refine_diff_density_max         0.614
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_RuHA5
_database_code_depnum_ccdc_archive 'CCDC 1565381'
_audit_update_record             
;
2017-11-11 deposited with the CCDC.
2017-11-14 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         'C55 H43 N3 O3 P2 Ru S'
_chemical_formula_sum            'C55 H43 N3 O3 P2 Ru S'
_chemical_formula_weight         988.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.8090(8)
_cell_length_b                   34.6852(19)
_cell_length_c                   10.9190(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.019(4)
_cell_angle_gamma                90
_cell_volume                     4613.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    3180
_cell_measurement_theta_min      3.63
_cell_measurement_theta_max      67.26

_exptl_crystal_description       lath
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    4.217
_shelx_estimated_absorpt_T_min   0.328
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.527
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71886
_diffrn_reflns_av_unetI/netI     0.1010
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.548
_diffrn_reflns_theta_max         68.312
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8369
_reflns_number_gt                4857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
The crystal was a two-component twin by 168 deg. rotation about
real direction 1.000 0.027 0.029. Refinement was vs. an HKL4 file
prepared by TWINABS.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.1806P)²+12.9672P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8369
_refine_ls_number_parameters     590
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1647
_refine_ls_R_factor_gt           0.1113
_refine_ls_wR_factor_ref         0.3223
_refine_ls_wR_factor_gt          0.2881
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.67249(8) 0.38594(2) 0.32936(7) 0.0559(3) Uani 1 1 d . . . . .
S1 S 0.7205(3) 0.37753(8) 0.1324(3) 0.0590(7) Uani 1 1 d . . . . .
P1 P 0.5653(3) 0.32867(8) 0.2869(2) 0.0553(7) Uani 1 1 d . . . . .
P2 P 0.7803(3) 0.44301(8) 0.3682(3) 0.0573(7) Uani 1 1 d . . . . .
O1 O 0.7743(8) 0.3909(2) 0.7944(7) 0.069(2) Uani 1 1 d . . . . .
O2 O 0.9334(10) 0.3689(3) 0.7936(9) 0.088(3) Uani 1 1 d . . . . .
O3 O 0.4683(8) 0.4344(2) 0.2296(7) 0.067(2) Uani 1 1 d . . . . .
N1 N 0.8157(8) 0.3543(2) 0.3986(8) 0.057(2) Uani 1 1 d . . . . .
N2 N 0.8790(9) 0.3406(3) 0.3239(8) 0.064(3) Uani 1 1 d . . . . .
N3 N 0.8970(9) 0.3415(3) 0.1212(9) 0.067(3) Uani 1 1 d D . . . .
H3N H 0.862(9) 0.355(3) 0.054(8) 0.080 Uiso 1 1 d D U . . .
C1 C 0.6913(11) 0.3840(3) 0.5224(10) 0.059(3) Uani 1 1 d . . . . .
C2 C 0.6243(11) 0.4005(3) 0.5974(10) 0.058(3) Uani 1 1 d . . . . .
C3 C 0.5193(12) 0.4117(3) 0.5483(10) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.4858 0.4096 0.4579 0.079 Uiso 1 1 calc R U . . .
C4 C 0.4563(12) 0.4263(3) 0.6212(10) 0.066(3) Uani 1 1 d . . . . .
H4 H 0.3823 0.4340 0.5813 0.079 Uiso 1 1 calc R U . . .
C5 C 0.5040(14) 0.4293(3) 0.7528(12) 0.076(4) Uani 1 1 d . . . . .
H5 H 0.4635 0.4396 0.8049 0.091 Uiso 1 1 calc R U . . .
C6 C 0.6123(13) 0.4171(4) 0.8089(11) 0.072(4) Uani 1 1 d . . . . .
H6 H 0.6457 0.4187 0.8995 0.087 Uiso 1 1 calc R U . . .
C7 C 0.6697(11) 0.4028(3) 0.7325(10) 0.060(3) Uani 1 1 d . . . . .
C8 C 0.8384(14) 0.3750(3) 0.7299(12) 0.071(4) Uani 1 1 d . . . . .
C9 C 0.7917(11) 0.3677(3) 0.5951(10) 0.061(3) Uani 1 1 d . . . . .
C10 C 0.8535(11) 0.3482(3) 0.5214(10) 0.062(3) Uani 1 1 d . . . . .
C11 C 0.9519(11) 0.3228(4) 0.5795(11) 0.071(3) Uani 1 1 d . . . . .
H11A H 0.9401 0.2977 0.5362 0.107 Uiso 1 1 calc R U . . .
H11B H 0.9620 0.3192 0.6715 0.107 Uiso 1 1 calc R U . . .
H11C H 1.0175 0.3349 0.5685 0.107 Uiso 1 1 calc R U . . .
C12 C 0.8397(11) 0.3513(3) 0.2038(10) 0.066(3) Uani 1 1 d . . . . .
C13 C 0.9848(11) 0.3154(4) 0.1377(10) 0.065(3) Uani 1 1 d . . . . .
C14 C 1.0108(11) 0.2861(4) 0.2276(11) 0.069(3) Uani 1 1 d . . . . .
H14 H 0.9713 0.2835 0.2879 0.083 Uiso 1 1 calc R U . . .
C15 C 1.0946(12) 0.2604(4) 0.2301(12) 0.077(4) Uani 1 1 d . . . . .
H15 H 1.1108 0.2398 0.2905 0.092 Uiso 1 1 calc R U . . .
C16 C 1.1547(11) 0.2644(4) 0.1453(12) 0.075(4) Uani 1 1 d . . . . .
H16 H 1.2118 0.2468 0.1471 0.090 Uiso 1 1 calc R U . . .
C17 C 1.1310(11) 0.2942(4) 0.0587(12) 0.081(4) Uani 1 1 d . . . . .
H17 H 1.1742 0.2975 0.0026 0.097 Uiso 1 1 calc R U . . .
C18 C 1.0453(10) 0.3199(4) 0.0508(11) 0.072(3) Uani 1 1 d . . . . .
H18 H 1.0281 0.3399 -0.0118 0.086 Uiso 1 1 calc R U . . .
C19 C 0.5457(11) 0.4160(3) 0.2710(10) 0.058(3) Uani 1 1 d . . . . .
C20 C 0.4667(10) 0.3266(3) 0.3779(10) 0.056(3) Uani 1 1 d . . . . .
C21 C 0.5061(10) 0.3199(3) 0.5115(10) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.5817 0.3148 0.5532 0.068 Uiso 1 1 calc R U . . .
C22 C 0.4306(11) 0.3208(3) 0.5819(10) 0.058(3) Uani 1 1 d . . . . .
H22 H 0.4568 0.3184 0.6730 0.070 Uiso 1 1 calc R U . . .
C23 C 0.3207(11) 0.3251(3) 0.5223(11) 0.063(3) Uani 1 1 d . . . . .
H23 H 0.2705 0.3236 0.5705 0.076 Uiso 1 1 calc R U . . .
C24 C 0.2827(10) 0.3316(3) 0.3884(11) 0.061(3) Uani 1 1 d . . . . .
H24 H 0.2068 0.3357 0.3458 0.074 Uiso 1 1 calc R U . . .
C25 C 0.3555(11) 0.3319(3) 0.3208(10) 0.058(3) Uani 1 1 d . . . . .
H25 H 0.3288 0.3361 0.2304 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4756(10) 0.3221(3) 0.1197(10) 0.055(3) Uani 1 1 d . . . . .
C27 C 0.4352(10) 0.2853(3) 0.0792(10) 0.062(3) Uani 1 1 d . . . . .
H27 H 0.4556 0.2642 0.1371 0.074 Uiso 1 1 calc R U . . .
C28 C 0.3654(10) 0.2793(4) -0.0453(10) 0.063(3) Uani 1 1 d . . . . .
H28 H 0.3362 0.2544 -0.0722 0.075 Uiso 1 1 calc R U . . .
C29 C 0.3394(12) 0.3104(4) -0.1289(11) 0.073(4) Uani 1 1 d . . . . .
H29 H 0.2912 0.3066 -0.2138 0.088 Uiso 1 1 calc R U . . .
C30 C 0.3819(12) 0.3467(3) -0.0919(10) 0.069(3) Uani 1 1 d . . . . .
H30 H 0.3646 0.3675 -0.1514 0.082 Uiso 1 1 calc R U . . .
C31 C 0.4496(11) 0.3525(3) 0.0324(10) 0.065(3) Uani 1 1 d . . . . .
H31 H 0.4787 0.3774 0.0585 0.078 Uiso 1 1 calc R U . . .
C32 C 0.6373(10) 0.2817(3) 0.3146(10) 0.060(3) Uani 1 1 d . . . . .
C33 C 0.6152(12) 0.2530(3) 0.3941(11) 0.070(4) Uani 1 1 d . . . . .
H33 H 0.5669 0.2579 0.4430 0.084 Uiso 1 1 calc R U . . .
C34 C 0.6650(13) 0.2176(4) 0.3997(11) 0.080(4) Uani 1 1 d . . . . .
H34 H 0.6496 0.1980 0.4524 0.097 Uiso 1 1 calc R U . . .
C35 C 0.7362(12) 0.2098(4) 0.3317(11) 0.076(4) Uani 1 1 d . . . . .
H35 H 0.7718 0.1854 0.3397 0.092 Uiso 1 1 calc R U . . .
C36 C 0.7557(13) 0.2378(4) 0.2509(13) 0.083(4) Uani 1 1 d . . . . .
H36 H 0.8037 0.2326 0.2018 0.100 Uiso 1 1 calc R U . . .
C37 C 0.7045(11) 0.2735(3) 0.2422(11) 0.065(3) Uani 1 1 d . . . . .
H37 H 0.7165 0.2925 0.1851 0.078 Uiso 1 1 calc R U . . .
C38 C 0.7434(10) 0.4825(3) 0.2499(10) 0.059(3) Uani 1 1 d . . . . .
C39 C 0.6674(10) 0.4779(3) 0.1283(10) 0.061(3) Uani 1 1 d . . . . .
H39 H 0.6286 0.4543 0.1055 0.073 Uiso 1 1 calc R U . . .
C40 C 0.6485(11) 0.5078(3) 0.0412(11) 0.067(3) Uani 1 1 d . . . . .
H40 H 0.5958 0.5046 -0.0412 0.081 Uiso 1 1 calc R U . . .
C41 C 0.7051(12) 0.5424(4) 0.0716(11) 0.071(3) Uani 1 1 d . . . . .
H41 H 0.6912 0.5628 0.0109 0.085 Uiso 1 1 calc R U . . .
C42 C 0.7807(13) 0.5464(4) 0.1893(11) 0.077(4) Uani 1 1 d . . . . .
H42 H 0.8199 0.5700 0.2098 0.092 Uiso 1 1 calc R U . . .
C43 C 0.8029(12) 0.5170(3) 0.2819(11) 0.072(3) Uani 1 1 d . . . . .
H43 H 0.8565 0.5203 0.3637 0.086 Uiso 1 1 calc R U . . .
C44 C 0.7792(11) 0.4691(3) 0.5151(10) 0.062(3) Uani 1 1 d . . . . .
C45 C 0.8588(11) 0.4683(3) 0.6313(10) 0.066(3) Uani 1 1 d . . . . .
H45 H 0.9280 0.4570 0.6384 0.079 Uiso 1 1 calc R U . . .
C46 C 0.8397(14) 0.4840(4) 0.7404(12) 0.079(4) Uani 1 1 d . . . . .
H46 H 0.8957 0.4829 0.8212 0.094 Uiso 1 1 calc R U . . .
C47 C 0.7426(13) 0.5005(4) 0.7318(11) 0.073(4) Uani 1 1 d . . . . .
H47 H 0.7302 0.5111 0.8064 0.088 Uiso 1 1 calc R U . . .
C48 C 0.6631(12) 0.5020(3) 0.6176(11) 0.070(3) Uani 1 1 d . . . . .
H48 H 0.5956 0.5144 0.6113 0.084 Uiso 1 1 calc R U . . .
C49 C 0.6788(11) 0.4854(3) 0.5082(11) 0.067(3) Uani 1 1 d . . . . .
H49 H 0.6207 0.4853 0.4291 0.080 Uiso 1 1 calc R U . . .
C50 C 0.9226(12) 0.4341(3) 0.3749(12) 0.069(3) Uani 1 1 d . . . . .
C51 C 1.0005(13) 0.4178(4) 0.4766(14) 0.082(4) Uani 1 1 d . . . . .
H51 H 0.9818 0.4122 0.5523 0.098 Uiso 1 1 calc R U . . .
C52 C 1.1067(13) 0.4090(4) 0.4749(14) 0.080(4) Uani 1 1 d . . . . .
H52 H 1.1607 0.3999 0.5503 0.096 Uiso 1 1 calc R U . . .
C53 C 1.1322(14) 0.4139(4) 0.3584(18) 0.094(5) Uani 1 1 d . . . . .
H53 H 1.2017 0.4065 0.3518 0.112 Uiso 1 1 calc R U . . .
C54 C 1.0538(14) 0.4295(4) 0.2562(15) 0.083(4) Uani 1 1 d . . . . .
H54 H 1.0703 0.4334 0.1781 0.100 Uiso 1 1 calc R U . . .
C55 C 0.9512(11) 0.4398(3) 0.2617(12) 0.066(3) Uani 1 1 d . . . . .
H55 H 0.8993 0.4509 0.1882 0.080 Uiso 1 1 calc R U . . .


_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 C19 1.867(14) . ?
Ru1 C1 2.047(9) . ?
Ru1 N1 2.070(9) . ?
Ru1 P2 2.375(3) . ?
Ru1 P1 2.378(3) . ?
Ru1 S1 2.431(3) . ?
S1 C12 1.740(13) . ?
P1 C20 1.834(10) . ?
P1 C26 1.847(12) . ?
P1 C32 1.849(12) . ?
P2 C50 1.829(15) . ?
P2 C38 1.841(11) . ?
P2 C44 1.845(11) . ?
O1 C8 1.354(16) . ?
O1 C7 1.364(15) . ?
O2 C8 1.218(16) . ?
O3 C19 1.150(14) . ?
N1 C10 1.295(13) . ?
N1 N2 1.399(12) . ?
N2 C12 1.304(14) . ?
N3 C12 1.371(15) . ?
N3 C13 1.411(16) . ?
N3 H3N 0.87(2) . ?
C1 C9 1.404(17) . ?
C1 C2 1.473(15) . ?
C2 C3 1.343(17) . ?
C2 C7 1.410(15) . ?
C3 C4 1.392(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(17) . ?
C6 H6 0.9500 . ?
C8 C9 1.431(16) . ?
C9 C10 1.458(16) . ?
C10 C11 1.507(17) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 C14 1.379(17) . ?
C13 C18 1.407(15) . ?
C14 C15 1.390(19) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(18) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C20 C25 1.379(16) . ?
C20 C21 1.407(14) . ?
C21 C22 1.410(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.363(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.356(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.390(15) . ?
C26 C27 1.396(16) . ?
C27 C28 1.392(16) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(17) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(16) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.367(15) . ?
C32 C33 1.407(15) . ?
C33 C34 1.377(16) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(18) . ?
C34 H34 0.9500 . ?
C35 C36 1.386(18) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(18) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.391(16) . ?
C38 C43 1.403(17) . ?
C39 C40 1.375(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.388(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.356(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.404(16) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.361(17) . ?
C44 C49 1.384(17) . ?
C45 C46 1.397(17) . ?
C45 H45 0.9500 . ?
C46 C47 1.346(19) . ?
C46 H46 0.9500 . ?
C47 C48 1.345(18) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(16) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.365(19) . ?
C50 C55 1.407(16) . ?
C51 C52 1.40(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.42(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.36(2) . ?
C53 H53 0.9500 . ?
C54 C55 1.382(19) . ?
C54 H54 0.9500 . ?
C55 H55 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
C19 Ru1 C1 100.5(5) . . ?
C19 Ru1 N1 177.9(4) . . ?
C1 Ru1 N1 78.3(4) . . ?
C19 Ru1 P2 89.6(4) . . ?
C1 Ru1 P2 88.1(3) . . ?
N1 Ru1 P2 88.6(3) . . ?
C19 Ru1 P1 90.6(4) . . ?
C1 Ru1 P1 92.9(3) . . ?
N1 Ru1 P1 91.2(3) . . ?
P2 Ru1 P1 178.99(9) . . ?
C19 Ru1 S1 101.3(3) . . ?
C1 Ru1 S1 157.8(4) . . ?
N1 Ru1 S1 79.7(2) . . ?
P2 Ru1 S1 88.06(10) . . ?
P1 Ru1 S1 90.93(9) . . ?
C12 S1 Ru1 95.3(4) . . ?
C20 P1 C26 102.1(5) . . ?
C20 P1 C32 105.6(5) . . ?
C26 P1 C32 100.3(5) . . ?
C20 P1 Ru1 112.4(4) . . ?
C26 P1 Ru1 116.2(3) . . ?
C32 P1 Ru1 118.3(4) . . ?
C50 P2 C38 100.9(5) . . ?
C50 P2 C44 108.9(6) . . ?
C38 P2 C44 100.1(5) . . ?
C50 P2 Ru1 112.6(4) . . ?
C38 P2 Ru1 119.0(4) . . ?
C44 P2 Ru1 113.8(4) . . ?
C8 O1 C7 121.7(9) . . ?
C10 N1 N2 116.7(10) . . ?
C10 N1 Ru1 118.1(8) . . ?
N2 N1 Ru1 125.1(7) . . ?
C12 N2 N1 112.1(10) . . ?
C12 N3 C13 130.0(10) . . ?
C12 N3 H3N 100(9) . . ?
C13 N3 H3N 130(9) . . ?
C9 C1 C2 115.6(9) . . ?
C9 C1 Ru1 113.0(8) . . ?
C2 C1 Ru1 131.0(9) . . ?
C3 C2 C7 116.0(10) . . ?
C3 C2 C1 125.1(10) . . ?
C7 C2 C1 118.8(12) . . ?
C2 C3 C4 124.4(11) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 118.3(13) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 119.5(11) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 119.5(11) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 C6 116.0(10) . . ?
O1 C7 C2 121.7(10) . . ?
C6 C7 C2 122.3(13) . . ?
O2 C8 O1 115.7(11) . . ?
O2 C8 C9 125.6(13) . . ?
O1 C8 C9 118.7(14) . . ?
C1 C9 C8 121.9(11) . . ?
C1 C9 C10 115.7(9) . . ?
C8 C9 C10 121.6(12) . . ?
N1 C10 C9 113.7(11) . . ?
N1 C10 C11 121.9(10) . . ?
C9 C10 C11 124.4(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 N3 118.2(11) . . ?
N2 C12 S1 127.7(9) . . ?
N3 C12 S1 114.1(8) . . ?
C14 C13 C18 119.9(12) . . ?
C14 C13 N3 124.8(11) . . ?
C18 C13 N3 115.2(10) . . ?
C13 C14 C15 120.1(12) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.6(13) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C17 C16 C15 119.3(12) . . ?
C17 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C16 C17 C18 121.7(11) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.4(12) . . ?
C17 C18 H18 120.8 . . ?
C13 C18 H18 120.8 . . ?
O3 C19 Ru1 176.8(9) . . ?
C25 C20 C21 118.7(9) . . ?
C25 C20 P1 122.5(8) . . ?
C21 C20 P1 118.8(9) . . ?
C20 C21 C22 118.3(11) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
C23 C22 C21 121.6(10) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C22 C23 C24 119.1(10) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C25 C24 C23 119.4(12) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C20 122.7(10) . . ?
C24 C25 H25 118.7 . . ?
C20 C25 H25 118.7 . . ?
C31 C26 C27 119.3(11) . . ?
C31 C26 P1 121.9(9) . . ?
C27 C26 P1 118.9(8) . . ?
C28 C27 C26 120.6(11) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 118.6(11) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C30 C29 C28 121.5(11) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.4(11) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C26 120.6(11) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
C37 C32 C33 119.5(11) . . ?
C37 C32 P1 117.4(9) . . ?
C33 C32 P1 122.6(9) . . ?
C34 C33 C32 118.8(11) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 122.0(12) . . ?
C35 C34 H34 119.0 . . ?
C33 C34 H34 119.0 . . ?
C34 C35 C36 119.2(12) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C37 119.7(12) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C32 C37 C36 120.9(11) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C39 C38 C43 120.0(10) . . ?
C39 C38 P2 122.5(9) . . ?
C43 C38 P2 117.2(9) . . ?
C40 C39 C38 119.7(11) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 121.2(12) . . ?
C39 C40 H40 119.4 . . ?
C41 C40 H40 119.4 . . ?
C42 C41 C40 118.9(11) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C41 C42 C43 122.2(13) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 H42 118.9 . . ?
C38 C43 C42 117.9(12) . . ?
C38 C43 H43 121.1 . . ?
C42 C43 H43 121.1 . . ?
C45 C44 C49 118.4(10) . . ?
C45 C44 P2 126.5(10) . . ?
C49 C44 P2 114.2(9) . . ?
C44 C45 C46 120.5(13) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C47 C46 C45 120.5(13) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C48 C47 C46 119.9(11) . . ?
C48 C47 H47 120.1 . . ?
C46 C47 H47 120.1 . . ?
C47 C48 C49 120.7(13) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C44 C49 C48 119.9(12) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C55 116.7(13) . . ?
C51 C50 P2 124.9(10) . . ?
C55 C50 P2 117.9(10) . . ?
C50 C51 C52 123.3(14) . . ?
C50 C51 H51 118.4 . . ?
C52 C51 H51 118.4 . . ?
C51 C52 C53 118.7(15) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 H52 120.7 . . ?
C54 C53 C52 117.9(15) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C55 122.5(14) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C50 120.8(13) . . ?
C54 C55 H55 119.6 . . ?
C50 C55 H55 119.6 . . ?

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
C10 N1 N2 C12 -173.9(10) . . . . ?
Ru1 N1 N2 C12 2.3(13) . . . . ?
C9 C1 C2 C3 -168.6(11) . . . . ?
Ru1 C1 C2 C3 19.3(17) . . . . ?
C9 C1 C2 C7 7.3(15) . . . . ?
Ru1 C1 C2 C7 -164.8(8) . . . . ?
C7 C2 C3 C4 2.3(17) . . . . ?
C1 C2 C3 C4 178.3(11) . . . . ?
C2 C3 C4 C5 -0.4(18) . . . . ?
C3 C4 C5 C6 -1.2(17) . . . . ?
C4 C5 C6 C7 0.8(18) . . . . ?
C8 O1 C7 C6 177.7(11) . . . . ?
C8 O1 C7 C2 -2.6(16) . . . . ?
C5 C6 C7 O1 -179.1(10) . . . . ?
C5 C6 C7 C2 1.2(18) . . . . ?
C3 C2 C7 O1 177.6(10) . . . . ?
C1 C2 C7 O1 1.3(16) . . . . ?
C3 C2 C7 C6 -2.6(17) . . . . ?
C1 C2 C7 C6 -178.9(11) . . . . ?
C7 O1 C8 O2 173.3(11) . . . . ?
C7 O1 C8 C9 -5.1(16) . . . . ?
C2 C1 C9 C8 -15.2(16) . . . . ?
Ru1 C1 C9 C8 158.3(9) . . . . ?
C2 C1 C9 C10 174.5(10) . . . . ?
Ru1 C1 C9 C10 -11.9(13) . . . . ?
O2 C8 C9 C1 -163.7(12) . . . . ?
O1 C8 C9 C1 14.5(17) . . . . ?
O2 C8 C9 C10 6(2) . . . . ?
O1 C8 C9 C10 -175.8(11) . . . . ?
N2 N1 C10 C9 172.0(10) . . . . ?
Ru1 N1 C10 C9 -4.5(14) . . . . ?
N2 N1 C10 C11 -8.6(17) . . . . ?
Ru1 N1 C10 C11 174.9(9) . . . . ?
C1 C9 C10 N1 10.8(16) . . . . ?
C8 C9 C10 N1 -159.4(11) . . . . ?
C1 C9 C10 C11 -168.5(12) . . . . ?
C8 C9 C10 C11 21.2(19) . . . . ?
N1 N2 C12 N3 176.8(10) . . . . ?
N1 N2 C12 S1 -2.8(16) . . . . ?
C13 N3 C12 N2 12(2) . . . . ?
C13 N3 C12 S1 -167.9(11) . . . . ?
Ru1 S1 C12 N2 1.9(12) . . . . ?
Ru1 S1 C12 N3 -177.8(9) . . . . ?
C12 N3 C13 C14 20(2) . . . . ?
C12 N3 C13 C18 -162.6(13) . . . . ?
C18 C13 C14 C15 -2(2) . . . . ?
N3 C13 C14 C15 175.7(12) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 C13 2(2) . . . . ?
C14 C13 C18 C17 0(2) . . . . ?
N3 C13 C18 C17 -177.9(12) . . . . ?
C26 P1 C20 C25 -18.4(10) . . . . ?
C32 P1 C20 C25 -122.9(9) . . . . ?
Ru1 P1 C20 C25 106.7(9) . . . . ?
C26 P1 C20 C21 162.6(8) . . . . ?
C32 P1 C20 C21 58.1(10) . . . . ?
Ru1 P1 C20 C21 -72.3(9) . . . . ?
C25 C20 C21 C22 -3.1(15) . . . . ?
P1 C20 C21 C22 176.0(8) . . . . ?
C20 C21 C22 C23 5.1(16) . . . . ?
C21 C22 C23 C24 -4.8(17) . . . . ?
C22 C23 C24 C25 2.6(17) . . . . ?
C23 C24 C25 C20 -0.7(17) . . . . ?
C21 C20 C25 C24 1.0(16) . . . . ?
P1 C20 C25 C24 -178.0(9) . . . . ?
C20 P1 C26 C31 106.2(9) . . . . ?
C32 P1 C26 C31 -145.2(9) . . . . ?
Ru1 P1 C26 C31 -16.4(10) . . . . ?
C20 P1 C26 C27 -75.5(9) . . . . ?
C32 P1 C26 C27 33.1(10) . . . . ?
Ru1 P1 C26 C27 161.9(7) . . . . ?
C31 C26 C27 C28 -3.1(16) . . . . ?
P1 C26 C27 C28 178.5(8) . . . . ?
C26 C27 C28 C29 1.8(17) . . . . ?
C27 C28 C29 C30 0.6(19) . . . . ?
C28 C29 C30 C31 -2(2) . . . . ?
C29 C30 C31 C26 0.3(18) . . . . ?
C27 C26 C31 C30 2.0(17) . . . . ?
P1 C26 C31 C30 -179.7(9) . . . . ?
C20 P1 C32 C37 170.7(9) . . . . ?
C26 P1 C32 C37 64.9(10) . . . . ?
Ru1 P1 C32 C37 -62.5(10) . . . . ?
C20 P1 C32 C33 -1.4(12) . . . . ?
C26 P1 C32 C33 -107.1(11) . . . . ?
Ru1 P1 C32 C33 125.5(10) . . . . ?
C37 C32 C33 C34 2(2) . . . . ?
P1 C32 C33 C34 173.9(10) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C34 C35 C36 C37 1(2) . . . . ?
C33 C32 C37 C36 -3.2(19) . . . . ?
P1 C32 C37 C36 -175.6(10) . . . . ?
C35 C36 C37 C32 2(2) . . . . ?
C50 P2 C38 C39 112.2(10) . . . . ?
C44 P2 C38 C39 -136.2(10) . . . . ?
Ru1 P2 C38 C39 -11.5(11) . . . . ?
C50 P2 C38 C43 -61.9(10) . . . . ?
C44 P2 C38 C43 49.7(10) . . . . ?
Ru1 P2 C38 C43 174.4(8) . . . . ?
C43 C38 C39 C40 -1.9(17) . . . . ?
P2 C38 C39 C40 -175.8(9) . . . . ?
C38 C39 C40 C41 0.8(18) . . . . ?
C39 C40 C41 C42 0.4(18) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C39 C38 C43 C42 1.7(18) . . . . ?
P2 C38 C43 C42 175.9(9) . . . . ?
C41 C42 C43 C38 0(2) . . . . ?
C50 P2 C44 C45 -25.9(12) . . . . ?
C38 P2 C44 C45 -131.2(11) . . . . ?
Ru1 P2 C44 C45 100.6(11) . . . . ?
C50 P2 C44 C49 165.6(9) . . . . ?
C38 P2 C44 C49 60.3(10) . . . . ?
Ru1 P2 C44 C49 -67.9(9) . . . . ?
C49 C44 C45 C46 -0.8(18) . . . . ?
P2 C44 C45 C46 -168.8(10) . . . . ?
C44 C45 C46 C47 -0.8(19) . . . . ?
C45 C46 C47 C48 0(2) . . . . ?
C46 C47 C48 C49 2.1(19) . . . . ?
C45 C44 C49 C48 2.9(17) . . . . ?
P2 C44 C49 C48 172.4(9) . . . . ?
C47 C48 C49 C44 -3.6(18) . . . . ?
C38 P2 C50 C51 155.8(11) . . . . ?
C44 P2 C50 C51 51.1(12) . . . . ?
Ru1 P2 C50 C51 -76.2(11) . . . . ?
C38 P2 C50 C55 -32.8(10) . . . . ?
C44 P2 C50 C55 -137.6(9) . . . . ?
Ru1 P2 C50 C55 95.2(9) . . . . ?
C55 C50 C51 C52 3.9(19) . . . . ?
P2 C50 C51 C52 175.4(10) . . . . ?
C50 C51 C52 C53 -6(2) . . . . ?
C51 C52 C53 C54 4(2) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C50 -1(2) . . . . ?
C51 C50 C55 C54 -0.5(18) . . . . ?
P2 C50 C55 C54 -172.6(10) . . . . ?

_refine_diff_density_max         3.822
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.166

####################################################################### 
# 
# 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_RuHA2
_database_code_depnum_ccdc_archive 'CCDC 1565378'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-11-14 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         'C49 H39 N3 O3 P2 Ru S, 0.46(H2 O)'
_chemical_formula_sum            'C49 H39.92 N3 O3.46 P2 Ru S'
_chemical_formula_weight         921.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   11.7445(4)
_cell_length_b                   13.1594(5)
_cell_length_c                   15.1515(6)
_cell_angle_alpha                86.303(2)
_cell_angle_beta                 81.895(2)
_cell_angle_gamma                65.417(2)
_cell_volume                     2108.11(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9823
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      29.46

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_F_000             945
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.546
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37147
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.702
_diffrn_reflns_theta_max         30.539
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12859
_reflns_number_gt                9542
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0627P)²+0.2542P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12859
_refine_ls_number_parameters     549
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1193
_refine_ls_wR_factor_gt          0.1067
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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 0.56788(2) 0.83160(2) 0.26371(2) 0.01450(6) Uani 1 1 d . . . . .
S1 S 0.47749(6) 0.94039(5) 0.13420(4) 0.02074(14) Uani 1 1 d . . . . .
P1 P 0.74708(5) 0.87131(5) 0.21934(4) 0.01624(13) Uani 1 1 d . . . . .
P2 P 0.37083(5) 0.82125(5) 0.30258(5) 0.01721(13) Uani 1 1 d . . . . .
O1 O 0.87217(18) 0.49281(16) 0.38895(15) 0.0343(5) Uani 1 1 d . . . . .
O2 O 0.9119(2) 0.4192(2) 0.25730(17) 0.0588(8) Uani 1 1 d . . . . .
O3 O 0.48372(17) 1.00715(15) 0.40520(13) 0.0253(4) Uani 1 1 d . . . . .
N1 N 0.62709(19) 0.70695(18) 0.16822(15) 0.0203(4) Uani 1 1 d . . . . .
N2 N 0.5927(2) 0.7226(2) 0.08275(15) 0.0259(5) Uani 1 1 d . . . . .
N3 N 0.4803(3) 0.8487(2) -0.01653(18) 0.0360(6) Uani 1 1 d D . . . .
H31N H 0.468(3) 0.922(2) -0.043(2) 0.043 Uiso 1 1 d D U . . .
H32N H 0.529(3) 0.783(2) -0.052(2) 0.043 Uiso 1 1 d D U . . .
C1 C 0.8420(3) 0.4976(2) 0.3047(2) 0.0332(7) Uani 1 1 d . . . . .
C2 C 0.7370(2) 0.5967(2) 0.27895(19) 0.0219(5) Uani 1 1 d . . . . .
C3 C 0.6752(2) 0.6912(2) 0.33384(17) 0.0174(5) Uani 1 1 d . . . . .
C4 C 0.7044(2) 0.6757(2) 0.42501(18) 0.0197(5) Uani 1 1 d . . . . .
C5 C 0.6404(2) 0.7516(2) 0.49388(18) 0.0220(5) Uani 1 1 d . . . . .
H5 H 0.5727 0.8199 0.4812 0.026 Uiso 1 1 calc R U . . .
C6 C 0.6712(3) 0.7316(2) 0.5795(2) 0.0279(6) Uani 1 1 d . . . . .
H6 H 0.6237 0.7847 0.6249 0.033 Uiso 1 1 calc R U . . .
C7 C 0.7722(3) 0.6335(2) 0.5997(2) 0.0325(7) Uani 1 1 d . . . . .
H7 H 0.7952 0.6202 0.6584 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8382(3) 0.5561(2) 0.5338(2) 0.0336(7) Uani 1 1 d . . . . .
H8 H 0.9077 0.4892 0.5465 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8029(2) 0.5762(2) 0.4492(2) 0.0248(6) Uani 1 1 d . . . . .
C10 C 0.7021(2) 0.6057(2) 0.18974(19) 0.0235(6) Uani 1 1 d . . . . .
C11 C 0.7408(3) 0.5117(2) 0.1257(2) 0.0348(7) Uani 1 1 d . . . . .
H11A H 0.6679 0.5190 0.0971 0.052 Uiso 1 1 calc R U . . .
H11B H 0.7723 0.4403 0.1578 0.052 Uiso 1 1 calc R U . . .
H11C H 0.8076 0.5143 0.0801 0.052 Uiso 1 1 calc R U . . .
C12 C 0.5240(2) 0.8263(2) 0.06432(18) 0.0245(6) Uani 1 1 d . . . . .
C13 C 0.5171(2) 0.9386(2) 0.35192(17) 0.0169(5) Uani 1 1 d . . . . .
C14 C 0.8280(2) 0.8186(2) 0.10927(18) 0.0215(5) Uani 1 1 d . . . . .
C15 C 0.8099(2) 0.8892(3) 0.03544(19) 0.0284(6) Uani 1 1 d . . . . .
H15 H 0.7614 0.9672 0.0435 0.034 Uiso 1 1 calc R U . . .
C16 C 0.8613(3) 0.8479(3) -0.0500(2) 0.0374(7) Uani 1 1 d . . . . .
H16 H 0.8459 0.8970 -0.1000 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9352(3) 0.7347(3) -0.0616(2) 0.0394(8) Uani 1 1 d . . . . .
H17 H 0.9730 0.7061 -0.1195 0.047 Uiso 1 1 calc R U . . .
C18 C 0.9538(3) 0.6633(3) 0.0111(2) 0.0374(8) Uani 1 1 d . . . . .
H18 H 1.0045 0.5857 0.0028 0.045 Uiso 1 1 calc R U . . .
C19 C 0.8991(2) 0.7038(2) 0.0959(2) 0.0287(6) Uani 1 1 d . . . . .
H19 H 0.9099 0.6536 0.1452 0.034 Uiso 1 1 calc R U . . .
C20 C 0.8632(2) 0.8218(2) 0.29871(18) 0.0209(5) Uani 1 1 d . . . . .
C21 C 0.9846(2) 0.7392(2) 0.2823(2) 0.0256(6) Uani 1 1 d . . . . .
H21 H 1.0161 0.7086 0.2242 0.031 Uiso 1 1 calc R U . . .
C22 C 1.0605(2) 0.7008(2) 0.3507(2) 0.0314(7) Uani 1 1 d . . . . .
H22 H 1.1435 0.6440 0.3389 0.038 Uiso 1 1 calc R U . . .
C23 C 1.0165(3) 0.7446(3) 0.4354(2) 0.0309(7) Uani 1 1 d . . . . .
H23 H 1.0677 0.7161 0.4822 0.037 Uiso 1 1 calc R U . . .
C24 C 0.8970(2) 0.8304(3) 0.4517(2) 0.0278(6) Uani 1 1 d . . . . .
H24 H 0.8675 0.8632 0.5092 0.033 Uiso 1 1 calc R U . . .
C25 C 0.8209(2) 0.8681(2) 0.38399(19) 0.0241(6) Uani 1 1 d . . . . .
H25 H 0.7388 0.9262 0.3957 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7180(2) 1.0196(2) 0.20960(17) 0.0199(5) Uani 1 1 d . . . . .
C27 C 0.5976(2) 1.1054(2) 0.21943(18) 0.0227(5) Uani 1 1 d . . . . .
H27 H 0.5264 1.0879 0.2338 0.027 Uiso 1 1 calc R U . . .
C28 C 0.5797(3) 1.2166(2) 0.2086(2) 0.0322(7) Uani 1 1 d . . . . .
H28 H 0.4968 1.2744 0.2160 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6822(3) 1.2427(3) 0.1870(2) 0.0375(7) Uani 1 1 d . . . . .
H29 H 0.6700 1.3185 0.1780 0.045 Uiso 1 1 calc R U . . .
C30 C 0.8032(3) 1.1587(3) 0.1784(2) 0.0389(8) Uani 1 1 d . . . . .
H30 H 0.8739 1.1769 0.1641 0.047 Uiso 1 1 calc R U . . .
C31 C 0.8214(3) 1.0476(3) 0.1907(2) 0.0306(6) Uani 1 1 d . . . . .
H31 H 0.9046 0.9904 0.1863 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2329(2) 0.9565(2) 0.31600(17) 0.0191(5) Uani 1 1 d . . . . .
C33 C 0.2372(2) 1.0582(2) 0.29188(17) 0.0194(5) Uani 1 1 d . . . . .
H33 H 0.3155 1.0605 0.2687 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1277(2) 1.1575(2) 0.30112(18) 0.0240(6) Uani 1 1 d . . . . .
H34 H 0.1319 1.2267 0.2838 0.029 Uiso 1 1 calc R U . . .
C35 C 0.0136(2) 1.1548(2) 0.3354(2) 0.0276(6) Uani 1 1 d . . . . .
H35 H -0.0612 1.2220 0.3410 0.033 Uiso 1 1 calc R U . . .
C36 C 0.0084(2) 1.0544(2) 0.3616(2) 0.0283(6) Uani 1 1 d . . . . .
H36 H -0.0699 1.0529 0.3862 0.034 Uiso 1 1 calc R U . . .
C37 C 0.1165(2) 0.9557(2) 0.35237(19) 0.0247(6) Uani 1 1 d . . . . .
H37 H 0.1119 0.8870 0.3708 0.030 Uiso 1 1 calc R U . . .
C38 C 0.3309(3) 0.7498(3) 0.2205(2) 0.0274(6) Uani 1 1 d . . . . .
C39 C 0.2386(3) 0.8108(3) 0.1655(2) 0.0340(7) Uani 1 1 d . . . . .
H39 H 0.1925 0.8891 0.1732 0.041 Uiso 1 1 calc R U . . .
C40 C 0.2144(4) 0.7561(4) 0.0992(2) 0.0512(10) Uani 1 1 d . . . . .
H40 H 0.1522 0.7972 0.0615 0.061 Uiso 1 1 calc R U . . .
C41 C 0.2806(4) 0.6430(4) 0.0885(3) 0.0576(12) Uani 1 1 d . . . . .
H41 H 0.2624 0.6060 0.0441 0.069 Uiso 1 1 calc R U . . .
C42 C 0.3731(4) 0.5820(3) 0.1412(3) 0.0542(11) Uani 1 1 d . . . . .
H42 H 0.4185 0.5038 0.1327 0.065 Uiso 1 1 calc R U . . .
C43 C 0.4004(3) 0.6352(3) 0.2072(2) 0.0368(8) Uani 1 1 d . . . . .
H43 H 0.4656 0.5937 0.2426 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3523(2) 0.7573(2) 0.41208(19) 0.0218(5) Uani 1 1 d . . . . .
C45 C 0.3626(2) 0.6487(2) 0.4259(2) 0.0276(6) Uani 1 1 d . . . . .
H45 H 0.3757 0.6026 0.3764 0.033 Uiso 1 1 calc R U . . .
C46 C 0.3536(2) 0.6068(3) 0.5126(2) 0.0373(8) Uani 1 1 d . . . . .
H46 H 0.3606 0.5324 0.5215 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3351(2) 0.6718(3) 0.5847(2) 0.0341(7) Uani 1 1 d . . . . .
H47 H 0.3296 0.6424 0.6433 0.041 Uiso 1 1 calc R U . . .
C48 C 0.3244(2) 0.7795(3) 0.5723(2) 0.0316(7) Uani 1 1 d . . . . .
H48 H 0.3113 0.8248 0.6223 0.038 Uiso 1 1 calc R U . . .
C49 C 0.3328(2) 0.8220(2) 0.48684(19) 0.0268(6) Uani 1 1 d . . . . .
H49 H 0.3252 0.8967 0.4789 0.032 Uiso 1 1 calc R U . . .
O1W O 0.7059(9) 0.6301(6) -0.0923(5) 0.100(4) Uani 0.461(11) 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 C13 1.855(3) . ?
Ru1 C3 2.078(2) . ?
Ru1 N1 2.084(2) . ?
Ru1 P2 2.3641(6) . ?
Ru1 P1 2.3718(6) . ?
Ru1 S1 2.4470(7) . ?
S1 C12 1.741(3) . ?
P1 C14 1.822(3) . ?
P1 C20 1.831(3) . ?
P1 C26 1.836(3) . ?
P2 C38 1.826(3) . ?
P2 C44 1.838(3) . ?
P2 C32 1.840(2) . ?
O1 C1 1.363(4) . ?
O1 C9 1.370(3) . ?
O2 C1 1.216(4) . ?
O3 C13 1.153(3) . ?
N1 C10 1.306(3) . ?
N1 N2 1.388(3) . ?
N2 C12 1.300(4) . ?
N3 C12 1.362(4) . ?
N3 H31N 0.98(3) . ?
N3 H32N 0.97(3) . ?
C1 C2 1.451(4) . ?
C2 C3 1.406(4) . ?
C2 C10 1.451(4) . ?
C3 C4 1.451(4) . ?
C4 C5 1.393(4) . ?
C4 C9 1.408(3) . ?
C5 C6 1.375(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.395(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C10 C11 1.497(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C15 1.389(4) . ?
C14 C19 1.401(4) . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.386(3) . ?
C20 C25 1.398(4) . ?
C21 C22 1.393(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.390(4) . ?
C26 C31 1.397(4) . ?
C27 C28 1.390(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.383(4) . ?
C32 C37 1.404(3) . ?
C33 C34 1.398(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.378(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.396(4) . ?
C38 C39 1.400(4) . ?
C39 C40 1.397(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.370(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.399(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.388(4) . ?
C44 C49 1.397(4) . ?
C45 C46 1.399(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.373(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.384(4) . ?
C48 H48 0.9500 . ?
C49 H49 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
C13 Ru1 C3 99.72(10) . . ?
C13 Ru1 N1 177.90(9) . . ?
C3 Ru1 N1 78.24(9) . . ?
C13 Ru1 P2 87.24(7) . . ?
C3 Ru1 P2 97.64(6) . . ?
N1 Ru1 P2 92.54(6) . . ?
C13 Ru1 P1 88.42(7) . . ?
C3 Ru1 P1 90.69(6) . . ?
N1 Ru1 P1 92.07(6) . . ?
P2 Ru1 P1 171.15(2) . . ?
C13 Ru1 S1 103.25(7) . . ?
C3 Ru1 S1 156.90(8) . . ?
N1 Ru1 S1 78.81(6) . . ?
P2 Ru1 S1 85.92(2) . . ?
P1 Ru1 S1 87.57(2) . . ?
C12 S1 Ru1 95.89(10) . . ?
C14 P1 C20 108.38(12) . . ?
C14 P1 C26 102.16(12) . . ?
C20 P1 C26 101.04(12) . . ?
C14 P1 Ru1 113.86(8) . . ?
C20 P1 Ru1 113.66(8) . . ?
C26 P1 Ru1 116.38(8) . . ?
C38 P2 C44 107.77(13) . . ?
C38 P2 C32 103.17(12) . . ?
C44 P2 C32 100.35(12) . . ?
C38 P2 Ru1 113.98(9) . . ?
C44 P2 Ru1 114.67(8) . . ?
C32 P2 Ru1 115.43(8) . . ?
C1 O1 C9 121.5(2) . . ?
C10 N1 N2 116.8(2) . . ?
C10 N1 Ru1 118.11(19) . . ?
N2 N1 Ru1 125.12(17) . . ?
C12 N2 N1 113.4(2) . . ?
C12 N3 H31N 116(2) . . ?
C12 N3 H32N 106(2) . . ?
H31N N3 H32N 119(3) . . ?
O2 C1 O1 115.1(3) . . ?
O2 C1 C2 126.8(3) . . ?
O1 C1 C2 117.9(2) . . ?
C3 C2 C10 117.4(2) . . ?
C3 C2 C1 122.4(3) . . ?
C10 C2 C1 119.8(2) . . ?
C2 C3 C4 115.7(2) . . ?
C2 C3 Ru1 111.98(18) . . ?
C4 C3 Ru1 132.14(18) . . ?
C5 C4 C9 115.3(2) . . ?
C5 C4 C3 125.2(2) . . ?
C9 C4 C3 119.5(2) . . ?
C6 C5 C4 122.6(2) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 C7 120.1(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.4(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C7 C8 C9 119.5(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
O1 C9 C8 115.1(2) . . ?
O1 C9 C4 121.8(3) . . ?
C8 C9 C4 123.1(3) . . ?
N1 C10 C2 113.5(2) . . ?
N1 C10 C11 120.2(3) . . ?
C2 C10 C11 126.2(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 N3 117.4(3) . . ?
N2 C12 S1 126.5(2) . . ?
N3 C12 S1 116.1(2) . . ?
O3 C13 Ru1 178.2(2) . . ?
C15 C14 C19 118.5(3) . . ?
C15 C14 P1 120.9(2) . . ?
C19 C14 P1 120.3(2) . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.6(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C14 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C21 C20 C25 118.6(2) . . ?
C21 C20 P1 125.4(2) . . ?
C25 C20 P1 115.87(18) . . ?
C20 C21 C22 120.2(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.6(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C20 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C27 C26 C31 118.5(2) . . ?
C27 C26 P1 122.89(19) . . ?
C31 C26 P1 118.6(2) . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.4(3) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 C32 C37 118.3(2) . . ?
C33 C32 P2 123.97(18) . . ?
C37 C32 P2 117.7(2) . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 H33 119.5 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.8(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C35 C36 C37 120.5(2) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.8 . . ?
C32 C37 H37 119.8 . . ?
C43 C38 C39 119.8(3) . . ?
C43 C38 P2 119.7(2) . . ?
C39 C38 P2 120.3(2) . . ?
C40 C39 C38 119.7(3) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C43 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C38 C43 C42 119.4(3) . . ?
C38 C43 H43 120.3 . . ?
C42 C43 H43 120.3 . . ?
C45 C44 C49 118.0(3) . . ?
C45 C44 P2 125.2(2) . . ?
C49 C44 P2 116.7(2) . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 120.7(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.9(3) . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C48 C49 C44 121.2(3) . . ?
C48 C49 H49 119.4 . . ?
C44 C49 H49 119.4 . . ?

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
C10 N1 N2 C12 -176.3(2) . . . . ?
Ru1 N1 N2 C12 4.0(3) . . . . ?
C9 O1 C1 O2 179.0(3) . . . . ?
C9 O1 C1 C2 2.8(4) . . . . ?
O2 C1 C2 C3 -168.9(3) . . . . ?
O1 C1 C2 C3 6.8(4) . . . . ?
O2 C1 C2 C10 4.0(5) . . . . ?
O1 C1 C2 C10 179.7(2) . . . . ?
C10 C2 C3 C4 174.6(2) . . . . ?
C1 C2 C3 C4 -12.4(4) . . . . ?
C10 C2 C3 Ru1 -9.8(3) . . . . ?
C1 C2 C3 Ru1 163.3(2) . . . . ?
C2 C3 C4 C5 -169.6(2) . . . . ?
Ru1 C3 C4 C5 15.9(4) . . . . ?
C2 C3 C4 C9 9.1(3) . . . . ?
Ru1 C3 C4 C9 -165.50(19) . . . . ?
C9 C4 C5 C6 0.4(4) . . . . ?
C3 C4 C5 C6 179.0(3) . . . . ?
C4 C5 C6 C7 1.7(4) . . . . ?
C5 C6 C7 C8 -1.6(5) . . . . ?
C6 C7 C8 C9 -0.6(5) . . . . ?
C1 O1 C9 C8 175.1(3) . . . . ?
C1 O1 C9 C4 -5.9(4) . . . . ?
C7 C8 C9 O1 -178.2(3) . . . . ?
C7 C8 C9 C4 2.8(4) . . . . ?
C5 C4 C9 O1 178.5(2) . . . . ?
C3 C4 C9 O1 -0.3(4) . . . . ?
C5 C4 C9 C8 -2.7(4) . . . . ?
C3 C4 C9 C8 178.6(2) . . . . ?
N2 N1 C10 C2 178.1(2) . . . . ?
Ru1 N1 C10 C2 -2.2(3) . . . . ?
N2 N1 C10 C11 -3.6(4) . . . . ?
Ru1 N1 C10 C11 176.15(19) . . . . ?
C3 C2 C10 N1 8.0(3) . . . . ?
C1 C2 C10 N1 -165.2(2) . . . . ?
C3 C2 C10 C11 -170.2(2) . . . . ?
C1 C2 C10 C11 16.6(4) . . . . ?
N1 N2 C12 N3 -176.6(2) . . . . ?
N1 N2 C12 S1 1.3(3) . . . . ?
Ru1 S1 C12 N2 -4.4(2) . . . . ?
Ru1 S1 C12 N3 173.5(2) . . . . ?
C20 P1 C14 C15 -131.7(2) . . . . ?
C26 P1 C14 C15 -25.6(2) . . . . ?
Ru1 P1 C14 C15 100.8(2) . . . . ?
C20 P1 C14 C19 55.2(2) . . . . ?
C26 P1 C14 C19 161.4(2) . . . . ?
Ru1 P1 C14 C19 -72.3(2) . . . . ?
C19 C14 C15 C16 -0.4(4) . . . . ?
P1 C14 C15 C16 -173.6(2) . . . . ?
C14 C15 C16 C17 -1.9(5) . . . . ?
C15 C16 C17 C18 2.1(5) . . . . ?
C16 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C14 -2.4(4) . . . . ?
C15 C14 C19 C18 2.6(4) . . . . ?
P1 C14 C19 C18 175.8(2) . . . . ?
C14 P1 C20 C21 -13.0(3) . . . . ?
C26 P1 C20 C21 -119.9(2) . . . . ?
Ru1 P1 C20 C21 114.6(2) . . . . ?
C14 P1 C20 C25 170.83(19) . . . . ?
C26 P1 C20 C25 63.9(2) . . . . ?
Ru1 P1 C20 C25 -61.5(2) . . . . ?
C25 C20 C21 C22 2.3(4) . . . . ?
P1 C20 C21 C22 -173.8(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 -2.3(4) . . . . ?
C22 C23 C24 C25 2.8(4) . . . . ?
C23 C24 C25 C20 -0.8(4) . . . . ?
C21 C20 C25 C24 -1.8(4) . . . . ?
P1 C20 C25 C24 174.7(2) . . . . ?
C14 P1 C26 C27 119.0(2) . . . . ?
C20 P1 C26 C27 -129.3(2) . . . . ?
Ru1 P1 C26 C27 -5.7(3) . . . . ?
C14 P1 C26 C31 -60.4(2) . . . . ?
C20 P1 C26 C31 51.3(2) . . . . ?
Ru1 P1 C26 C31 174.90(19) . . . . ?
C31 C26 C27 C28 1.6(4) . . . . ?
P1 C26 C27 C28 -177.8(2) . . . . ?
C26 C27 C28 C29 0.5(4) . . . . ?
C27 C28 C29 C30 -1.6(5) . . . . ?
C28 C29 C30 C31 0.6(5) . . . . ?
C29 C30 C31 C26 1.6(5) . . . . ?
C27 C26 C31 C30 -2.7(4) . . . . ?
P1 C26 C31 C30 176.8(2) . . . . ?
C38 P2 C32 C33 -114.8(2) . . . . ?
C44 P2 C32 C33 134.0(2) . . . . ?
Ru1 P2 C32 C33 10.2(3) . . . . ?
C38 P2 C32 C37 64.7(2) . . . . ?
C44 P2 C32 C37 -46.5(2) . . . . ?
Ru1 P2 C32 C37 -170.29(18) . . . . ?
C37 C32 C33 C34 -1.7(4) . . . . ?
P2 C32 C33 C34 177.8(2) . . . . ?
C32 C33 C34 C35 0.5(4) . . . . ?
C33 C34 C35 C36 0.9(4) . . . . ?
C34 C35 C36 C37 -1.1(4) . . . . ?
C35 C36 C37 C32 -0.1(4) . . . . ?
C33 C32 C37 C36 1.6(4) . . . . ?
P2 C32 C37 C36 -178.0(2) . . . . ?
C44 P2 C38 C43 -60.6(3) . . . . ?
C32 P2 C38 C43 -166.2(2) . . . . ?
Ru1 P2 C38 C43 67.9(3) . . . . ?
C44 P2 C38 C39 125.1(2) . . . . ?
C32 P2 C38 C39 19.5(3) . . . . ?
Ru1 P2 C38 C39 -106.4(2) . . . . ?
C43 C38 C39 C40 1.6(4) . . . . ?
P2 C38 C39 C40 176.0(2) . . . . ?
C38 C39 C40 C41 0.3(5) . . . . ?
C39 C40 C41 C42 -1.4(6) . . . . ?
C40 C41 C42 C43 0.4(6) . . . . ?
C39 C38 C43 C42 -2.6(4) . . . . ?
P2 C38 C43 C42 -177.0(3) . . . . ?
C41 C42 C43 C38 1.6(5) . . . . ?
C38 P2 C44 C45 26.2(2) . . . . ?
C32 P2 C44 C45 133.7(2) . . . . ?
Ru1 P2 C44 C45 -101.9(2) . . . . ?
C38 P2 C44 C49 -157.37(19) . . . . ?
C32 P2 C44 C49 -49.8(2) . . . . ?
Ru1 P2 C44 C49 74.54(19) . . . . ?
C49 C44 C45 C46 -0.1(4) . . . . ?
P2 C44 C45 C46 176.36(19) . . . . ?
C44 C45 C46 C47 -0.2(4) . . . . ?
C45 C46 C47 C48 0.3(4) . . . . ?
C46 C47 C48 C49 -0.2(4) . . . . ?
C47 C48 C49 C44 -0.1(4) . . . . ?
C45 C44 C49 C48 0.2(4) . . . . ?
P2 C44 C49 C48 -176.5(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3 H31N S1 0.98(3) 2.45(3) 3.374(3) 158(3) 2_675
N3 H32N O1W 0.97(3) 2.25(3) 3.137(9) 153(3) .

_refine_diff_density_max         1.713
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_RuHA3
_database_code_depnum_ccdc_archive 'CCDC 1565379'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-11-14 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         'C50 H41 N3 O3 P2 Ru S'
_chemical_formula_sum            'C50 H41 N3 O3 P2 Ru S'
_chemical_formula_weight         985.52

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'
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'
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'

_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                   11.8754(4)
_cell_length_b                   12.4147(4)
_cell_length_c                   17.2352(6)
_cell_angle_alpha                80.4346(18)
_cell_angle_beta                 78.9857(15)
_cell_angle_gamma                63.9950(15)
_cell_volume                     2231.85(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9879
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      33.12

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_F_000             1010
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.600
_shelx_estimated_absorpt_T_min   0.860
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34810
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         33.167
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             16826
_reflns_number_gt                14253
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0402P)²+0.6538P] 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         16826
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.005
_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 0.44977(2) 0.34874(2) 0.73260(2) 0.00860(3) Uani 1 1 d . . . . .
S1 S 0.29610(4) 0.48420(3) 0.82946(2) 0.01493(7) Uani 1 1 d . . . . .
P1 P 0.27818(3) 0.33367(3) 0.69190(2) 0.01012(6) Uani 1 1 d . . . . .
P2 P 0.61465(3) 0.38213(3) 0.76981(2) 0.01020(6) Uani 1 1 d . . . . .
O1 O 0.79527(10) -0.03724(9) 0.67056(7) 0.0160(2) Uani 1 1 d . . . . .
O2 O 0.75421(11) -0.10588(10) 0.79308(7) 0.0196(2) Uani 1 1 d . . . . .
O3 O 0.45103(11) 0.52474(10) 0.58970(6) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.45145(12) 0.22686(11) 0.83232(7) 0.0121(2) Uani 1 1 d . . . . .
N2 N 0.37395(13) 0.25547(12) 0.90391(7) 0.0175(2) Uani 1 1 d . . . . .
N3 N 0.22151(17) 0.40712(14) 0.97359(9) 0.0276(3) Uani 1 1 d . . . . .
H3N H 0.1683 0.4834 0.9750 0.033 Uiso 0.939(7) 1 calc R U P A 1
H31N H 0.2413 0.3525 1.0144 0.033 Uiso 0.061(7) 1 calc R U P A 2
C1 C 0.71896(14) -0.02194(12) 0.74221(9) 0.0135(2) Uani 1 1 d . . . . .
C2 C 0.60941(14) 0.09247(12) 0.75021(8) 0.0122(2) Uani 1 1 d . . . . .
C3 C 0.58394(13) 0.18859(12) 0.69082(8) 0.0105(2) Uani 1 1 d . . . . .
C4 C 0.66108(13) 0.16016(12) 0.61390(8) 0.0108(2) Uani 1 1 d . . . . .
C5 C 0.63878(14) 0.23745(12) 0.54318(8) 0.0128(2) Uani 1 1 d . . . . .
H5 H 0.5694 0.3144 0.5445 0.015 Uiso 1 1 calc R U . . .
C6 C 0.71535(15) 0.20417(13) 0.47179(9) 0.0151(3) Uani 1 1 d . . . . .
H6 H 0.6962 0.2571 0.4248 0.018 Uiso 1 1 calc R U . . .
C7 C 0.82039(14) 0.09324(13) 0.46877(9) 0.0160(3) Uani 1 1 d . . . . .
H7 H 0.8742 0.0716 0.4201 0.019 Uiso 1 1 calc R U . . .
C8 C 0.84587(14) 0.01496(13) 0.53688(9) 0.0151(3) Uani 1 1 d . . . . .
H8 H 0.9175 -0.0605 0.5356 0.018 Uiso 1 1 calc R U . . .
C9 C 0.76536(13) 0.04809(12) 0.60724(8) 0.0124(2) Uani 1 1 d . . . . .
C10 C 0.53000(14) 0.11383(13) 0.82698(8) 0.0140(2) Uani 1 1 d . . . . .
C11 C 0.53207(18) 0.01933(14) 0.89415(9) 0.0215(3) Uani 1 1 d . . . . .
H11A H 0.5985 0.0048 0.9258 0.032 Uiso 1 1 calc R U . . .
H11B H 0.5490 -0.0555 0.8728 0.032 Uiso 1 1 calc R U . . .
H11C H 0.4500 0.0469 0.9278 0.032 Uiso 1 1 calc R U . . .
C12 C 0.30155(15) 0.37036(14) 0.90577(9) 0.0167(3) Uani 1 1 d . . . . .
C13 C 0.2212(4) 0.3254(2) 1.04282(15) 0.0606(11) Uani 0.939(7) 1 d . . P A 1
H13A H 0.2054 0.2600 1.0294 0.091 Uiso 1 1 calc R U . A 1
H13B H 0.1546 0.3684 1.0842 0.091 Uiso 1 1 calc R U . A 1
H13C H 0.3034 0.2918 1.0622 0.091 Uiso 1 1 calc R U . A 1
C13A C 0.123(3) 0.504(2) 0.9915(16) 0.020(7) Uiso 0.061(7) 1 d . . P A 2
C14 C 0.45124(13) 0.45515(12) 0.64363(8) 0.0115(2) Uani 1 1 d . . . . .
C15 C 0.31434(13) 0.25913(12) 0.60101(8) 0.0123(2) Uani 1 1 d . . . . .
C16 C 0.33818(15) 0.32290(13) 0.52961(9) 0.0156(3) Uani 1 1 d . . . . .
H16 H 0.3344 0.4007 0.5304 0.019 Uiso 1 1 calc R U . . .
C17 C 0.36726(15) 0.27404(14) 0.45747(9) 0.0181(3) Uani 1 1 d . . . . .
H17 H 0.3829 0.3185 0.4095 0.022 Uiso 1 1 calc R U . . .
C18 C 0.37334(15) 0.15982(15) 0.45575(10) 0.0188(3) Uani 1 1 d . . . . .
H18 H 0.3941 0.1258 0.4067 0.023 Uiso 1 1 calc R U . . .
C19 C 0.34907(15) 0.09608(14) 0.52564(10) 0.0180(3) Uani 1 1 d . . . . .
H19 H 0.3524 0.0185 0.5244 0.022 Uiso 1 1 calc R U . . .
C20 C 0.31963(14) 0.14518(13) 0.59801(9) 0.0151(3) Uani 1 1 d . . . . .
H20 H 0.3030 0.1007 0.6457 0.018 Uiso 1 1 calc R U . . .
C21 C 0.14608(13) 0.47426(12) 0.66304(8) 0.0117(2) Uani 1 1 d . . . . .
C22 C 0.05038(14) 0.46528(13) 0.63175(9) 0.0152(3) Uani 1 1 d . . . . .
H22 H 0.0564 0.3881 0.6259 0.018 Uiso 1 1 calc R U . . .
C23 C -0.05340(14) 0.56777(14) 0.60908(9) 0.0164(3) Uani 1 1 d . . . . .
H23 H -0.1179 0.5605 0.5881 0.020 Uiso 1 1 calc R U . . .
C24 C -0.06232(14) 0.68104(13) 0.61725(9) 0.0155(3) Uani 1 1 d . . . . .
H24 H -0.1335 0.7513 0.6025 0.019 Uiso 1 1 calc R U . . .
C25 C 0.03302(14) 0.69132(13) 0.64702(9) 0.0145(3) Uani 1 1 d . . . . .
H25 H 0.0271 0.7687 0.6521 0.017 Uiso 1 1 calc R U . . .
C26 C 0.13756(14) 0.58826(12) 0.66949(8) 0.0126(2) Uani 1 1 d . . . . .
H26 H 0.2030 0.5958 0.6892 0.015 Uiso 1 1 calc R U . . .
C27 C 0.20124(15) 0.25738(14) 0.76703(9) 0.0153(3) Uani 1 1 d . . . . .
C28 C 0.08151(16) 0.32026(17) 0.80786(10) 0.0215(3) Uani 1 1 d . . . . .
H28 H 0.0373 0.4046 0.7957 0.026 Uiso 1 1 calc R U . . .
C29 C 0.02704(19) 0.2589(2) 0.86641(11) 0.0309(4) Uani 1 1 d . . . . .
H29 H -0.0542 0.3018 0.8943 0.037 Uiso 1 1 calc R U . . .
C30 C 0.0906(2) 0.1355(2) 0.88429(11) 0.0344(5) Uani 1 1 d . . . . .
H30 H 0.0514 0.0939 0.9227 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2109(2) 0.07329(18) 0.84634(11) 0.0296(4) Uani 1 1 d . . . . .
H31 H 0.2554 -0.0106 0.8598 0.036 Uiso 1 1 calc R U . . .
C32 C 0.26649(17) 0.13356(15) 0.78853(10) 0.0202(3) Uani 1 1 d . . . . .
H32 H 0.3497 0.0907 0.7631 0.024 Uiso 1 1 calc R U . . .
C33 C 0.65276(14) 0.32806(13) 0.87095(8) 0.0136(2) Uani 1 1 d . . . . .
C34 C 0.69961(15) 0.20441(14) 0.89559(9) 0.0184(3) Uani 1 1 d . . . . .
H34 H 0.7137 0.1490 0.8590 0.022 Uiso 1 1 calc R U . . .
C35 C 0.72558(18) 0.16237(16) 0.97289(10) 0.0236(3) Uani 1 1 d . . . . .
H35 H 0.7575 0.0785 0.9889 0.028 Uiso 1 1 calc R U . . .
C36 C 0.70495(18) 0.24289(18) 1.02696(10) 0.0259(4) Uani 1 1 d . . . . .
H36 H 0.7230 0.2140 1.0798 0.031 Uiso 1 1 calc R U . . .
C37 C 0.65809(17) 0.36512(17) 1.00369(10) 0.0225(3) Uani 1 1 d . . . . .
H37 H 0.6437 0.4200 1.0407 0.027 Uiso 1 1 calc R U . . .
C38 C 0.63193(15) 0.40804(14) 0.92623(9) 0.0174(3) Uani 1 1 d . . . . .
H38 H 0.5998 0.4921 0.9108 0.021 Uiso 1 1 calc R U . . .
C39 C 0.59317(14) 0.53896(13) 0.76098(8) 0.0131(2) Uani 1 1 d . . . . .
C40 C 0.69736(15) 0.56211(14) 0.76506(9) 0.0170(3) Uani 1 1 d . . . . .
H40 H 0.7777 0.4968 0.7696 0.020 Uiso 1 1 calc R U . . .
C41 C 0.68428(17) 0.67960(15) 0.76250(10) 0.0207(3) Uani 1 1 d . . . . .
H41 H 0.7550 0.6944 0.7662 0.025 Uiso 1 1 calc R U . . .
C42 C 0.56704(17) 0.77529(15) 0.75452(10) 0.0215(3) Uani 1 1 d . . . . .
H42 H 0.5575 0.8556 0.7531 0.026 Uiso 1 1 calc R U . . .
C43 C 0.46457(16) 0.75375(14) 0.74867(10) 0.0205(3) Uani 1 1 d . . . . .
H43 H 0.3851 0.8195 0.7424 0.025 Uiso 1 1 calc R U . . .
C44 C 0.47695(15) 0.63620(13) 0.75194(9) 0.0165(3) Uani 1 1 d . . . . .
H44 H 0.4058 0.6222 0.7480 0.020 Uiso 1 1 calc R U . . .
C45 C 0.76465(13) 0.31710(13) 0.70487(9) 0.0132(2) Uani 1 1 d . . . . .
C46 C 0.87299(15) 0.21898(14) 0.72763(10) 0.0186(3) Uani 1 1 d . . . . .
H46 H 0.8730 0.1829 0.7808 0.022 Uiso 1 1 calc R U . . .
C47 C 0.98084(16) 0.17401(15) 0.67254(11) 0.0228(3) Uani 1 1 d . . . . .
H47 H 1.0543 0.1074 0.6884 0.027 Uiso 1 1 calc R U . . .
C48 C 0.98198(15) 0.22559(16) 0.59480(11) 0.0220(3) Uani 1 1 d . . . . .
H48 H 1.0558 0.1941 0.5575 0.026 Uiso 1 1 calc R U . . .
C49 C 0.87467(15) 0.32375(16) 0.57146(10) 0.0193(3) Uani 1 1 d . . . . .
H49 H 0.8752 0.3598 0.5183 0.023 Uiso 1 1 calc R U . . .
C50 C 0.76712(14) 0.36855(14) 0.62626(9) 0.0168(3) Uani 1 1 d . . . . .
H50 H 0.6939 0.4353 0.6102 0.020 Uiso 1 1 calc R U . . .


_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 C14 1.8530(14) . ?
Ru1 C3 2.0662(13) . ?
Ru1 N1 2.0895(12) . ?
Ru1 P1 2.3672(4) . ?
Ru1 P2 2.3868(4) . ?
Ru1 S1 2.4543(4) . ?
S1 C12 1.7509(15) . ?
P1 C27 1.8187(15) . ?
P1 C21 1.8339(14) . ?
P1 C15 1.8361(15) . ?
P2 C33 1.8276(14) . ?
P2 C45 1.8317(15) . ?
P2 C39 1.8330(15) . ?
O1 C9 1.3688(17) . ?
O1 C1 1.3718(18) . ?
O2 C1 1.2181(17) . ?
O3 C14 1.1586(17) . ?
N1 C10 1.3077(18) . ?
N1 N2 1.3859(17) . ?
N2 C12 1.305(2) . ?
N3 C13A 1.29(3) . ?
N3 C12 1.360(2) . ?
N3 C13 1.433(3) . ?
N3 H3N 0.8800 . ?
N3 H31N 0.8800 . ?
C1 C2 1.451(2) . ?
C2 C3 1.3996(18) . ?
C2 C10 1.460(2) . ?
C3 C4 1.4593(19) . ?
C4 C9 1.4037(19) . ?
C4 C5 1.4100(19) . ?
C5 C6 1.387(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.396(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.390(2) . ?
C8 H8 0.9500 . ?
C10 C11 1.500(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C20 1.398(2) . ?
C15 C16 1.400(2) . ?
C16 C17 1.391(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.396(2) . ?
C21 C22 1.400(2) . ?
C22 C23 1.391(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3980(19) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.398(2) . ?
C27 C32 1.406(2) . ?
C28 C29 1.394(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(2) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.401(2) . ?
C33 C34 1.404(2) . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.384(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.395(2) . ?
C39 C40 1.404(2) . ?
C40 C41 1.391(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.392(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(2) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C46 1.397(2) . ?
C45 C50 1.399(2) . ?
C46 C47 1.392(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.394(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(2) . ?
C49 H49 0.9500 . ?
C50 H50 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
C14 Ru1 C3 100.65(6) . . ?
C14 Ru1 N1 179.00(6) . . ?
C3 Ru1 N1 78.48(5) . . ?
C14 Ru1 P1 88.70(5) . . ?
C3 Ru1 P1 94.73(4) . . ?
N1 Ru1 P1 91.87(4) . . ?
C14 Ru1 P2 87.42(5) . . ?
C3 Ru1 P2 89.06(4) . . ?
N1 Ru1 P2 92.05(4) . . ?
P1 Ru1 P2 175.018(13) . . ?
C14 Ru1 S1 101.88(4) . . ?
C3 Ru1 S1 157.38(4) . . ?
N1 Ru1 S1 78.97(3) . . ?
P1 Ru1 S1 87.760(13) . . ?
P2 Ru1 S1 89.980(13) . . ?
C12 S1 Ru1 95.57(5) . . ?
C27 P1 C21 103.16(7) . . ?
C27 P1 C15 106.08(7) . . ?
C21 P1 C15 98.43(6) . . ?
C27 P1 Ru1 113.85(5) . . ?
C21 P1 Ru1 117.49(5) . . ?
C15 P1 Ru1 115.88(5) . . ?
C33 P2 C45 105.60(7) . . ?
C33 P2 C39 102.82(7) . . ?
C45 P2 C39 100.01(7) . . ?
C33 P2 Ru1 117.11(5) . . ?
C45 P2 Ru1 112.91(5) . . ?
C39 P2 Ru1 116.38(5) . . ?
C9 O1 C1 121.72(11) . . ?
C10 N1 N2 116.76(12) . . ?
C10 N1 Ru1 117.96(10) . . ?
N2 N1 Ru1 125.27(9) . . ?
C12 N2 N1 113.25(12) . . ?
C13A N3 C12 134.3(12) . . ?
C12 N3 C13 122.02(17) . . ?
C12 N3 H3N 119.0 . . ?
C13 N3 H3N 119.0 . . ?
C13A N3 H31N 112.8 . . ?
C12 N3 H31N 112.8 . . ?
O2 C1 O1 115.34(13) . . ?
O2 C1 C2 127.37(14) . . ?
O1 C1 C2 117.25(12) . . ?
C3 C2 C1 123.15(13) . . ?
C3 C2 C10 117.90(12) . . ?
C1 C2 C10 118.54(12) . . ?
C2 C3 C4 115.51(12) . . ?
C2 C3 Ru1 112.24(10) . . ?
C4 C3 Ru1 132.10(9) . . ?
C9 C4 C5 115.74(12) . . ?
C9 C4 C3 119.44(12) . . ?
C5 C4 C3 124.82(12) . . ?
C6 C5 C4 121.82(13) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 120.24(13) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.73(13) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.16(13) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
O1 C9 C8 114.88(12) . . ?
O1 C9 C4 121.89(13) . . ?
C8 C9 C4 123.23(13) . . ?
N1 C10 C2 112.97(12) . . ?
N1 C10 C11 121.38(14) . . ?
C2 C10 C11 125.64(13) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 N3 117.53(14) . . ?
N2 C12 S1 126.75(12) . . ?
N3 C12 S1 115.72(12) . . ?
N3 C13 H13A 109.5 . . ?
N3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O3 C14 Ru1 177.66(12) . . ?
C20 C15 C16 118.29(13) . . ?
C20 C15 P1 125.18(11) . . ?
C16 C15 P1 116.53(11) . . ?
C17 C16 C15 121.03(14) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.86(15) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 119.83(14) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.32(15) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.67(14) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C26 C21 C22 118.94(12) . . ?
C26 C21 P1 123.54(11) . . ?
C22 C21 P1 117.51(10) . . ?
C23 C22 C21 120.93(14) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 119.69(14) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.99(13) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.28(13) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.15(13) . . ?
C21 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C32 118.77(14) . . ?
C28 C27 P1 121.58(12) . . ?
C32 C27 P1 119.52(12) . . ?
C29 C28 C27 119.84(17) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 120.50(19) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.09(17) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 119.87(18) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C31 C32 C27 120.82(17) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C38 C33 C34 118.56(13) . . ?
C38 C33 P2 121.37(11) . . ?
C34 C33 P2 120.03(11) . . ?
C35 C34 C33 120.65(15) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C34 C35 C36 120.10(16) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.93(15) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.34(16) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C37 C38 C33 120.42(15) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C44 C39 C40 118.68(13) . . ?
C44 C39 P2 122.66(11) . . ?
C40 C39 P2 118.65(11) . . ?
C41 C40 C39 120.73(15) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 119.63(15) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C43 C42 C41 120.17(15) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 120.40(15) . . ?
C42 C43 H43 119.8 . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C39 120.36(15) . . ?
C43 C44 H44 119.8 . . ?
C39 C44 H44 119.8 . . ?
C46 C45 C50 118.80(14) . . ?
C46 C45 P2 124.82(12) . . ?
C50 C45 P2 116.34(11) . . ?
C47 C46 C45 120.07(15) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C48 C47 C46 120.56(15) . . ?
C48 C47 H47 119.7 . . ?
C46 C47 H47 119.7 . . ?
C47 C48 C49 119.90(15) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C50 C49 C48 119.59(15) . . ?
C50 C49 H49 120.2 . . ?
C48 C49 H49 120.2 . . ?
C49 C50 C45 121.07(14) . . ?
C49 C50 H50 119.5 . . ?
C45 C50 H50 119.5 . . ?

_refine_diff_density_max         0.706
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.089

# 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 -0.043 0.166 0.163 97 29 ' '
2 0.043 0.834 0.837 97 29 ' '
_platon_squeeze_details          
;
The 58 electrons removed by SQUEEZE correspond to 1.38
molecules of disordered dichloromethane per unit cell,
or 0.69 per Ru complex. This solvent is included in the
FW, density, etc., but is not in the formula nor the model.
;

####################################################################### 
# 
# 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_RuHA4
_database_code_depnum_ccdc_archive 'CCDC 1565380'
_audit_update_record             
;
2017-07-28 deposited with the CCDC.
2017-11-14 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         'C51 H43 N3 O3 P2 Ru S, 0.5(C6 H6)'
_chemical_formula_sum            'C54 H46 N3 O3 P2 Ru S'
_chemical_formula_weight         980.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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                   13.0418(3)
_cell_length_b                   13.4769(3)
_cell_length_c                   13.6076(3)
_cell_angle_alpha                79.4942(12)
_cell_angle_beta                 80.9076(11)
_cell_angle_gamma                71.6378(11)
_cell_volume                     2218.88(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    90.0(5)
_cell_measurement_reflns_used    9870
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      31.03

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             1010
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.523
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      90.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77255
_diffrn_reflns_av_unetI/netI     0.0261
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.531
_diffrn_reflns_theta_max         31.045
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14189
_reflns_number_gt                12230
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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)+(0.0279P)²+1.4917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14189
_refine_ls_number_parameters     582
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0261
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_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_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 0.16114(2) 0.74896(2) 0.69415(2) 0.00713(3) Uani 1 1 d . . . . .
S1 S 0.05778(3) 0.71833(2) 0.85751(2) 0.01113(6) Uani 1 1 d . . . . .
P1 P 0.07898(3) 0.64447(2) 0.62857(2) 0.00876(6) Uani 1 1 d . . . . .
P2 P 0.23358(3) 0.85523(2) 0.76732(2) 0.00864(6) Uani 1 1 d . . . . .
O1 O 0.49242(8) 0.67323(8) 0.45969(7) 0.01314(18) Uani 1 1 d . . . . .
O2 O 0.56650(8) 0.54810(8) 0.57683(8) 0.0175(2) Uani 1 1 d . . . . .
O3 O -0.00085(9) 0.94149(8) 0.59942(8) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.27059(9) 0.61388(8) 0.76066(8) 0.00887(19) Uani 1 1 d . . . . .
N2 N 0.25344(9) 0.56287(9) 0.85738(8) 0.0121(2) Uani 1 1 d . . . . .
N3 N 0.13833(11) 0.56872(11) 1.00265(9) 0.0208(3) Uani 1 1 d D . . . .
H3N H 0.0778(13) 0.5929(15) 1.0322(14) 0.025 Uiso 1 1 d D U . . .
C2 C 0.48310(11) 0.61343(10) 0.55236(9) 0.0114(2) Uani 1 1 d . . . . .
C3 C 0.37726(10) 0.63790(10) 0.61088(9) 0.0092(2) Uani 1 1 d . . . . .
C4 C 0.29025(10) 0.72576(10) 0.58292(9) 0.0090(2) Uani 1 1 d . . . . .
C5 C 0.30528(11) 0.78221(10) 0.48157(9) 0.0101(2) Uani 1 1 d . . . . .
C6 C 0.22258(11) 0.86246(10) 0.43409(10) 0.0133(2) Uani 1 1 d . . . . .
H6 H 0.1535 0.8868 0.4710 0.016 Uiso 1 1 calc R U . . .
C7 C 0.23904(12) 0.90686(11) 0.33522(10) 0.0158(3) Uani 1 1 d . . . . .
H7 H 0.1815 0.9608 0.3053 0.019 Uiso 1 1 calc R U . . .
C8 C 0.33972(12) 0.87299(11) 0.27915(10) 0.0163(3) Uani 1 1 d . . . . .
H8 H 0.3507 0.9034 0.2111 0.020 Uiso 1 1 calc R U . . .
C9 C 0.42338(12) 0.79491(11) 0.32320(10) 0.0144(2) Uani 1 1 d . . . . .
H9 H 0.4925 0.7717 0.2860 0.017 Uiso 1 1 calc R U . . .
C10 C 0.40516(11) 0.75068(10) 0.42279(10) 0.0110(2) Uani 1 1 d . . . . .
C11 C 0.36211(10) 0.57349(10) 0.70774(9) 0.0095(2) Uani 1 1 d . . . . .
C12 C 0.44054(11) 0.47048(10) 0.74455(10) 0.0135(2) Uani 1 1 d . . . . .
H12A H 0.4966 0.4837 0.7762 0.020 Uiso 1 1 calc R U . . .
H12B H 0.4747 0.4317 0.6877 0.020 Uiso 1 1 calc R U . . .
H12C H 0.4017 0.4285 0.7938 0.020 Uiso 1 1 calc R U . . .
C13 C 0.16010(11) 0.60875(10) 0.90520(10) 0.0131(2) Uani 1 1 d . . . . .
C14 C 0.21698(13) 0.48454(12) 1.05893(11) 0.0207(3) Uani 1 1 d . . . . .
H14A H 0.1957 0.4877 1.1317 0.025 Uiso 1 1 calc R U . . .
H14B H 0.2891 0.4967 1.0420 0.025 Uiso 1 1 calc R U . . .
C15 C 0.22641(15) 0.37520(13) 1.03807(13) 0.0267(3) Uani 1 1 d . . . . .
H15A H 0.1563 0.3609 1.0579 0.040 Uiso 1 1 calc R U . . .
H15B H 0.2817 0.3226 1.0767 0.040 Uiso 1 1 calc R U . . .
H15C H 0.2473 0.3713 0.9662 0.040 Uiso 1 1 calc R U . . .
C16 C 0.06346(11) 0.86805(10) 0.63354(9) 0.0117(2) Uani 1 1 d . . . . .
C17 C 0.12765(11) 0.50353(10) 0.67593(9) 0.0108(2) Uani 1 1 d . . . . .
C18 C 0.21458(12) 0.43285(11) 0.62745(11) 0.0164(3) Uani 1 1 d . . . . .
H18 H 0.2469 0.4559 0.5633 0.020 Uiso 1 1 calc R U . . .
C19 C 0.25453(12) 0.32872(11) 0.67218(11) 0.0183(3) Uani 1 1 d . . . . .
H19 H 0.3141 0.2814 0.6385 0.022 Uiso 1 1 calc R U . . .
C20 C 0.20828(12) 0.29383(11) 0.76511(11) 0.0179(3) Uani 1 1 d . . . . .
H20 H 0.2354 0.2226 0.7952 0.022 Uiso 1 1 calc R U . . .
C21 C 0.12184(13) 0.36370(11) 0.81412(11) 0.0195(3) Uani 1 1 d . . . . .
H21 H 0.0898 0.3401 0.8781 0.023 Uiso 1 1 calc R U . . .
C22 C 0.08172(12) 0.46781(11) 0.77055(11) 0.0164(3) Uani 1 1 d . . . . .
H22 H 0.0228 0.5150 0.8051 0.020 Uiso 1 1 calc R U . . .
C23 C 0.09567(11) 0.65813(10) 0.49087(9) 0.0111(2) Uani 1 1 d . . . . .
C24 C 0.19804(11) 0.62184(10) 0.43812(10) 0.0118(2) Uani 1 1 d . . . . .
H24 H 0.2592 0.5867 0.4742 0.014 Uiso 1 1 calc R U . . .
C25 C 0.21180(12) 0.63642(11) 0.33364(10) 0.0145(2) Uani 1 1 d . . . . .
H25 H 0.2815 0.6090 0.2989 0.017 Uiso 1 1 calc R U . . .
C26 C 0.12394(13) 0.69100(12) 0.27991(10) 0.0177(3) Uani 1 1 d . . . . .
H26 H 0.1332 0.7006 0.2085 0.021 Uiso 1 1 calc R U . . .
C27 C 0.02263(13) 0.73138(12) 0.33113(11) 0.0194(3) Uani 1 1 d . . . . .
H27 H -0.0371 0.7709 0.2946 0.023 Uiso 1 1 calc R U . . .
C28 C 0.00796(12) 0.71430(11) 0.43566(10) 0.0156(3) Uani 1 1 d . . . . .
H28 H -0.0622 0.7410 0.4700 0.019 Uiso 1 1 calc R U . . .
C29 C -0.06895(11) 0.67333(10) 0.65720(10) 0.0116(2) Uani 1 1 d . . . . .
C30 C -0.12124(12) 0.60783(11) 0.62972(11) 0.0150(2) Uani 1 1 d . . . . .
H30 H -0.0794 0.5454 0.6025 0.018 Uiso 1 1 calc R U . . .
C31 C -0.23402(12) 0.63360(11) 0.64202(11) 0.0171(3) Uani 1 1 d . . . . .
H31 H -0.2690 0.5892 0.6227 0.021 Uiso 1 1 calc R U . . .
C32 C -0.29557(12) 0.72417(12) 0.68257(11) 0.0168(3) Uani 1 1 d . . . . .
H32 H -0.3726 0.7421 0.6901 0.020 Uiso 1 1 calc R U . . .
C33 C -0.24489(12) 0.78847(11) 0.71213(10) 0.0161(3) Uani 1 1 d . . . . .
H33 H -0.2871 0.8498 0.7410 0.019 Uiso 1 1 calc R U . . .
C34 C -0.13217(11) 0.76311(11) 0.69951(10) 0.0132(2) Uani 1 1 d . . . . .
H34 H -0.0977 0.8073 0.7199 0.016 Uiso 1 1 calc R U . . .
C35 C 0.30562(11) 0.93927(10) 0.68181(10) 0.0125(2) Uani 1 1 d . . . . .
C36 C 0.24777(13) 1.00985(12) 0.60659(11) 0.0185(3) Uani 1 1 d . . . . .
H36 H 0.1783 1.0066 0.5972 0.022 Uiso 1 1 calc R U . . .
C37 C 0.29116(14) 1.08468(12) 0.54548(11) 0.0222(3) Uani 1 1 d . . . . .
H37 H 0.2510 1.1326 0.4949 0.027 Uiso 1 1 calc R U . . .
C38 C 0.39265(14) 1.08969(12) 0.55799(12) 0.0221(3) Uani 1 1 d . . . . .
H38 H 0.4218 1.1414 0.5166 0.027 Uiso 1 1 calc R U . . .
C39 C 0.45121(13) 1.01946(12) 0.63063(12) 0.0213(3) Uani 1 1 d . . . . .
H39 H 0.5214 1.0219 0.6385 0.026 Uiso 1 1 calc R U . . .
C40 C 0.40770(12) 0.94464(11) 0.69273(11) 0.0167(3) Uani 1 1 d . . . . .
H40 H 0.4484 0.8969 0.7430 0.020 Uiso 1 1 calc R U . . .
C41 C 0.13901(11) 0.95800(10) 0.83603(9) 0.0113(2) Uani 1 1 d . . . . .
C42 C 0.18123(12) 1.01598(10) 0.88629(10) 0.0136(2) Uani 1 1 d . . . . .
H42 H 0.2575 0.9978 0.8885 0.016 Uiso 1 1 calc R U . . .
C43 C 0.11219(12) 1.09975(10) 0.93282(10) 0.0152(3) Uani 1 1 d . . . . .
H43 H 0.1411 1.1377 0.9681 0.018 Uiso 1 1 calc R U . . .
C44 C 0.00071(12) 1.12823(10) 0.92790(10) 0.0159(3) Uani 1 1 d . . . . .
H44 H -0.0464 1.1860 0.9592 0.019 Uiso 1 1 calc R U . . .
C45 C -0.04140(12) 1.07220(11) 0.87734(10) 0.0148(2) Uani 1 1 d . . . . .
H45 H -0.1174 1.0922 0.8732 0.018 Uiso 1 1 calc R U . . .
C46 C 0.02739(11) 0.98636(10) 0.83244(10) 0.0124(2) Uani 1 1 d . . . . .
H46 H -0.0022 0.9471 0.7993 0.015 Uiso 1 1 calc R U . . .
C47 C 0.32881(11) 0.77745(10) 0.85694(9) 0.0110(2) Uani 1 1 d . . . . .
C48 C 0.29979(12) 0.77019(11) 0.96056(10) 0.0152(3) Uani 1 1 d . . . . .
H48 H 0.2303 0.8111 0.9863 0.018 Uiso 1 1 calc R U . . .
C49 C 0.37194(13) 0.70345(12) 1.02661(11) 0.0193(3) Uani 1 1 d . . . . .
H49 H 0.3516 0.6995 1.0971 0.023 Uiso 1 1 calc R U . . .
C50 C 0.47323(13) 0.64275(12) 0.98995(11) 0.0194(3) Uani 1 1 d . . . . .
H50 H 0.5223 0.5974 1.0351 0.023 Uiso 1 1 calc R U . . .
C51 C 0.50264(12) 0.64849(11) 0.88666(11) 0.0162(3) Uani 1 1 d . . . . .
H51 H 0.5719 0.6068 0.8612 0.019 Uiso 1 1 calc R U . . .
C52 C 0.43079(11) 0.71512(10) 0.82075(10) 0.0121(2) Uani 1 1 d . . . . .
H52 H 0.4511 0.7184 0.7503 0.015 Uiso 1 1 calc R U . . .
C53 C 0.50940(18) 0.92285(16) 0.94213(15) 0.0359(4) Uani 1 1 d . . . . .
H53 H 0.5157 0.8699 0.9021 0.043 Uiso 1 1 calc R U . . .
C54 C 0.46442(16) 1.02858(16) 0.90537(13) 0.0311(4) Uani 1 1 d . . . . .
H54 H 0.4401 1.0481 0.8404 0.037 Uiso 1 1 calc R U . . .
C55 C 0.54472(17) 0.89441(15) 1.03563(14) 0.0336(4) Uani 1 1 d . . . . .
H55 H 0.5755 0.8220 1.0602 0.040 Uiso 1 1 calc R U . . .


_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 C16 1.8548(13) . ?
Ru1 C4 2.0638(13) . ?
Ru1 N1 2.0835(10) . ?
Ru1 P2 2.3676(3) . ?
Ru1 P1 2.3746(3) . ?
Ru1 S1 2.4491(3) . ?
S1 C13 1.7508(14) . ?
P1 C17 1.8300(13) . ?
P1 C23 1.8339(13) . ?
P1 C29 1.8358(14) . ?
P2 C47 1.8223(13) . ?
P2 C41 1.8289(13) . ?
P2 C35 1.8340(13) . ?
O1 C10 1.3702(16) . ?
O1 C2 1.3773(15) . ?
O2 C2 1.2138(16) . ?
O3 C16 1.1537(16) . ?
N1 C11 1.3044(17) . ?
N1 N2 1.3888(14) . ?
N2 C13 1.3075(18) . ?
N3 C13 1.3589(17) . ?
N3 C14 1.4574(18) . ?
N3 H3N 0.823(15) . ?
C2 C3 1.4525(18) . ?
C3 C4 1.3999(17) . ?
C3 C11 1.4623(17) . ?
C4 C5 1.4647(17) . ?
C5 C10 1.4010(18) . ?
C5 C6 1.4075(18) . ?
C6 C7 1.3821(18) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3933(18) . ?
C9 H9 0.9500 . ?
C11 C12 1.4960(17) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.515(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 C18 1.3929(19) . ?
C17 C22 1.4001(19) . ?
C18 C19 1.3925(19) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3878(19) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.3967(19) . ?
C23 C28 1.4016(18) . ?
C24 C25 1.3898(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.386(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.3911(19) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.3966(18) . ?
C29 C30 1.4016(19) . ?
C30 C31 1.391(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.386(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.3902(19) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.388(2) . ?
C35 C36 1.3995(19) . ?
C36 C37 1.391(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.378(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.397(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.3902(19) . ?
C41 C42 1.4024(19) . ?
C42 C43 1.3879(19) . ?
C42 H42 0.9500 . ?
C43 C44 1.391(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.384(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.3953(18) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.3948(18) . ?
C47 C52 1.3989(19) . ?
C48 C49 1.3934(19) . ?
C48 H48 0.9500 . ?
C49 C50 1.387(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.392(2) . ?
C50 H50 0.9500 . ?
C51 C52 1.3896(18) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C55 1.369(3) . ?
C53 C54 1.390(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(3) 2_677 ?
C54 H54 0.9500 . ?
C55 C54 1.390(3) 2_677 ?
C55 H55 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
C16 Ru1 C4 101.03(5) . . ?
C16 Ru1 N1 179.15(5) . . ?
C4 Ru1 N1 78.64(5) . . ?
C16 Ru1 P2 90.92(4) . . ?
C4 Ru1 P2 91.29(3) . . ?
N1 Ru1 P2 89.88(3) . . ?
C16 Ru1 P1 88.26(4) . . ?
C4 Ru1 P1 92.30(3) . . ?
N1 Ru1 P1 90.96(3) . . ?
P2 Ru1 P1 176.405(12) . . ?
C16 Ru1 S1 100.83(4) . . ?
C4 Ru1 S1 158.12(4) . . ?
N1 Ru1 S1 79.51(3) . . ?
P2 Ru1 S1 87.597(11) . . ?
P1 Ru1 S1 89.120(12) . . ?
C13 S1 Ru1 95.22(5) . . ?
C17 P1 C23 107.47(6) . . ?
C17 P1 C29 102.50(6) . . ?
C23 P1 C29 101.98(6) . . ?
C17 P1 Ru1 113.37(4) . . ?
C23 P1 Ru1 113.82(4) . . ?
C29 P1 Ru1 116.41(4) . . ?
C47 P2 C41 104.23(6) . . ?
C47 P2 C35 105.26(6) . . ?
C41 P2 C35 97.60(6) . . ?
C47 P2 Ru1 112.34(4) . . ?
C41 P2 Ru1 118.20(5) . . ?
C35 P2 Ru1 117.25(4) . . ?
C10 O1 C2 121.66(10) . . ?
C11 N1 N2 117.18(10) . . ?
C11 N1 Ru1 117.89(8) . . ?
N2 N1 Ru1 124.94(8) . . ?
C13 N2 N1 113.16(11) . . ?
C13 N3 C14 123.55(13) . . ?
C13 N3 H3N 119.0(14) . . ?
C14 N3 H3N 117.5(14) . . ?
O2 C2 O1 115.28(12) . . ?
O2 C2 C3 127.54(12) . . ?
O1 C2 C3 117.13(11) . . ?
C4 C3 C2 123.10(11) . . ?
C4 C3 C11 117.59(11) . . ?
C2 C3 C11 119.13(11) . . ?
C3 C4 C5 115.69(11) . . ?
C3 C4 Ru1 112.39(9) . . ?
C5 C4 Ru1 131.90(9) . . ?
C10 C5 C6 115.99(11) . . ?
C10 C5 C4 119.43(11) . . ?
C6 C5 C4 124.38(12) . . ?
C7 C6 C5 121.84(13) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 120.38(13) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C9 C8 C7 119.60(12) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.23(13) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
O1 C10 C9 115.08(12) . . ?
O1 C10 C5 121.97(11) . . ?
C9 C10 C5 122.95(12) . . ?
N1 C11 C3 113.18(11) . . ?
N1 C11 C12 121.83(11) . . ?
C3 C11 C12 124.99(11) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 N3 117.76(12) . . ?
N2 C13 S1 127.03(10) . . ?
N3 C13 S1 115.21(10) . . ?
N3 C14 C15 113.55(13) . . ?
N3 C14 H14A 108.9 . . ?
C15 C14 H14A 108.9 . . ?
N3 C14 H14B 108.9 . . ?
C15 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O3 C16 Ru1 176.87(12) . . ?
C18 C17 C22 118.63(12) . . ?
C18 C17 P1 123.34(10) . . ?
C22 C17 P1 117.72(10) . . ?
C19 C18 C17 120.56(13) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 120.49(13) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.39(13) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.64(13) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.28(13) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C24 C23 C28 118.18(12) . . ?
C24 C23 P1 120.83(10) . . ?
C28 C23 P1 120.71(10) . . ?
C25 C24 C23 121.00(12) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C24 120.15(13) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.57(13) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.39(13) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C27 C28 C23 120.62(13) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C34 C29 C30 118.71(12) . . ?
C34 C29 P1 121.76(10) . . ?
C30 C29 P1 119.38(10) . . ?
C31 C30 C29 120.40(13) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 120.04(13) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C33 C32 C31 120.18(13) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 119.87(13) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C29 120.76(13) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C40 C35 C36 118.49(13) . . ?
C40 C35 P2 124.69(10) . . ?
C36 C35 P2 116.50(11) . . ?
C37 C36 C35 120.53(15) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 120.26(15) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 119.76(14) . . ?
C39 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C38 C39 C40 120.22(15) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.72(14) . . ?
C35 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C46 C41 C42 119.14(12) . . ?
C46 C41 P2 121.88(10) . . ?
C42 C41 P2 118.74(10) . . ?
C43 C42 C41 120.32(13) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.11(13) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C45 C44 C43 119.88(13) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 120.25(13) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.29(13) . . ?
C41 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C48 C47 C52 118.73(12) . . ?
C48 C47 P2 122.12(10) . . ?
C52 C47 P2 118.87(10) . . ?
C49 C48 C47 120.49(13) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C48 120.30(13) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 119.72(13) . . ?
C49 C50 H50 120.1 . . ?
C51 C50 H50 120.1 . . ?
C52 C51 C50 120.01(14) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
C51 C52 C47 120.74(13) . . ?
C51 C52 H52 119.6 . . ?
C47 C52 H52 119.6 . . ?
C55 C53 C54 120.45(17) . . ?
C55 C53 H53 119.8 . . ?
C54 C53 H53 119.8 . . ?
C53 C54 C55 119.49(17) . 2_677 ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 2_677 . ?
C53 C55 C54 120.05(18) . 2_677 ?
C53 C55 H55 120.0 . . ?
C54 C55 H55 120.0 2_677 . ?

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
C11 N1 N2 C13 179.73(12) . . . . ?
Ru1 N1 N2 C13 -0.58(15) . . . . ?
C10 O1 C2 O2 -179.34(12) . . . . ?
C10 O1 C2 C3 -1.70(17) . . . . ?
O2 C2 C3 C4 169.45(13) . . . . ?
O1 C2 C3 C4 -7.86(18) . . . . ?
O2 C2 C3 C11 -5.4(2) . . . . ?
O1 C2 C3 C11 177.27(11) . . . . ?
C2 C3 C4 C5 10.50(18) . . . . ?
C11 C3 C4 C5 -174.56(11) . . . . ?
C2 C3 C4 Ru1 -170.88(10) . . . . ?
C11 C3 C4 Ru1 4.06(14) . . . . ?
C3 C4 C5 C10 -4.19(17) . . . . ?
Ru1 C4 C5 C10 177.53(10) . . . . ?
C3 C4 C5 C6 170.45(12) . . . . ?
Ru1 C4 C5 C6 -7.83(19) . . . . ?
C10 C5 C6 C7 0.4(2) . . . . ?
C4 C5 C6 C7 -174.44(13) . . . . ?
C5 C6 C7 C8 -0.2(2) . . . . ?
C6 C7 C8 C9 -0.3(2) . . . . ?
C7 C8 C9 C10 0.6(2) . . . . ?
C2 O1 C10 C9 -171.94(12) . . . . ?
C2 O1 C10 C5 7.91(18) . . . . ?
C8 C9 C10 O1 179.39(12) . . . . ?
C8 C9 C10 C5 -0.5(2) . . . . ?
C6 C5 C10 O1 -179.87(12) . . . . ?
C4 C5 C10 O1 -4.79(19) . . . . ?
C6 C5 C10 C9 -0.04(19) . . . . ?
C4 C5 C10 C9 175.04(12) . . . . ?
N2 N1 C11 C3 -174.57(10) . . . . ?
Ru1 N1 C11 C3 5.72(14) . . . . ?
N2 N1 C11 C12 6.39(18) . . . . ?
Ru1 N1 C11 C12 -173.33(9) . . . . ?
C4 C3 C11 N1 -6.47(16) . . . . ?
C2 C3 C11 N1 168.68(11) . . . . ?
C4 C3 C11 C12 172.54(12) . . . . ?
C2 C3 C11 C12 -12.31(19) . . . . ?
N1 N2 C13 N3 -176.05(12) . . . . ?
N1 N2 C13 S1 3.75(18) . . . . ?
C14 N3 C13 N2 6.0(2) . . . . ?
C14 N3 C13 S1 -173.77(12) . . . . ?
Ru1 S1 C13 N2 -4.28(13) . . . . ?
Ru1 S1 C13 N3 175.52(11) . . . . ?
C13 N3 C14 C15 -80.86(19) . . . . ?
C23 P1 C17 C18 34.66(13) . . . . ?
C29 P1 C17 C18 141.68(12) . . . . ?
Ru1 P1 C17 C18 -92.01(12) . . . . ?
C23 P1 C17 C22 -151.84(11) . . . . ?
C29 P1 C17 C22 -44.82(12) . . . . ?
Ru1 P1 C17 C22 81.48(11) . . . . ?
C22 C17 C18 C19 0.3(2) . . . . ?
P1 C17 C18 C19 173.70(11) . . . . ?
C17 C18 C19 C20 0.3(2) . . . . ?
C18 C19 C20 C21 -0.4(2) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C21 C22 C17 0.5(2) . . . . ?
C18 C17 C22 C21 -0.6(2) . . . . ?
P1 C17 C22 C21 -174.42(12) . . . . ?
C17 P1 C23 C24 -59.40(12) . . . . ?
C29 P1 C23 C24 -166.78(11) . . . . ?
Ru1 P1 C23 C24 67.01(11) . . . . ?
C17 P1 C23 C28 126.85(11) . . . . ?
C29 P1 C23 C28 19.47(12) . . . . ?
Ru1 P1 C23 C28 -106.74(11) . . . . ?
C28 C23 C24 C25 -3.09(19) . . . . ?
P1 C23 C24 C25 -176.99(10) . . . . ?
C23 C24 C25 C26 2.3(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C25 C26 C27 C28 -2.2(2) . . . . ?
C26 C27 C28 C23 1.4(2) . . . . ?
C24 C23 C28 C27 1.2(2) . . . . ?
P1 C23 C28 C27 175.14(11) . . . . ?
C17 P1 C29 C34 135.28(11) . . . . ?
C23 P1 C29 C34 -113.54(11) . . . . ?
Ru1 P1 C29 C34 10.96(12) . . . . ?
C17 P1 C29 C30 -49.22(12) . . . . ?
C23 P1 C29 C30 61.97(12) . . . . ?
Ru1 P1 C29 C30 -173.53(9) . . . . ?
C34 C29 C30 C31 1.7(2) . . . . ?
P1 C29 C30 C31 -173.95(11) . . . . ?
C29 C30 C31 C32 -0.6(2) . . . . ?
C30 C31 C32 C33 -0.8(2) . . . . ?
C31 C32 C33 C34 1.1(2) . . . . ?
C32 C33 C34 C29 0.0(2) . . . . ?
C30 C29 C34 C33 -1.42(19) . . . . ?
P1 C29 C34 C33 174.11(10) . . . . ?
C47 P2 C35 C40 -4.74(13) . . . . ?
C41 P2 C35 C40 102.32(12) . . . . ?
Ru1 P2 C35 C40 -130.45(11) . . . . ?
C47 P2 C35 C36 -178.18(11) . . . . ?
C41 P2 C35 C36 -71.12(12) . . . . ?
Ru1 P2 C35 C36 56.11(12) . . . . ?
C40 C35 C36 C37 -1.1(2) . . . . ?
P2 C35 C36 C37 172.80(12) . . . . ?
C35 C36 C37 C38 0.4(2) . . . . ?
C36 C37 C38 C39 0.7(2) . . . . ?
C37 C38 C39 C40 -1.1(2) . . . . ?
C36 C35 C40 C39 0.6(2) . . . . ?
P2 C35 C40 C39 -172.73(11) . . . . ?
C38 C39 C40 C35 0.5(2) . . . . ?
C47 P2 C41 C46 -136.19(11) . . . . ?
C35 P2 C41 C46 115.88(11) . . . . ?
Ru1 P2 C41 C46 -10.67(12) . . . . ?
C47 P2 C41 C42 49.59(11) . . . . ?
C35 P2 C41 C42 -58.33(11) . . . . ?
Ru1 P2 C41 C42 175.11(8) . . . . ?
C46 C41 C42 C43 0.77(19) . . . . ?
P2 C41 C42 C43 175.15(10) . . . . ?
C41 C42 C43 C44 -1.5(2) . . . . ?
C42 C43 C44 C45 0.6(2) . . . . ?
C43 C44 C45 C46 0.9(2) . . . . ?
C42 C41 C46 C45 0.73(19) . . . . ?
P2 C41 C46 C45 -173.46(10) . . . . ?
C44 C45 C46 C41 -1.6(2) . . . . ?
C41 P2 C47 C48 27.09(13) . . . . ?
C35 P2 C47 C48 129.24(11) . . . . ?
Ru1 P2 C47 C48 -102.06(11) . . . . ?
C41 P2 C47 C52 -159.11(10) . . . . ?
C35 P2 C47 C52 -56.95(11) . . . . ?
Ru1 P2 C47 C52 71.75(11) . . . . ?
C52 C47 C48 C49 1.1(2) . . . . ?
P2 C47 C48 C49 174.93(11) . . . . ?
C47 C48 C49 C50 -0.5(2) . . . . ?
C48 C49 C50 C51 -0.2(2) . . . . ?
C49 C50 C51 C52 0.2(2) . . . . ?
C50 C51 C52 C47 0.4(2) . . . . ?
C48 C47 C52 C51 -1.0(2) . . . . ?
P2 C47 C52 C51 -175.07(10) . . . . ?
C55 C53 C54 C55 -0.1(3) . . . 2_677 ?
C54 C53 C55 C54 0.1(3) . . . 2_677 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12B O1 0.98 2.57 3.5169(16) 163.1 2_666
C24 H24 O2 0.95 2.51 3.2028(17) 129.7 2_666
C34 H34 S1 0.95 2.81 3.3752(14) 118.9 .
C46 H46 S1 0.95 2.92 3.4659(13) 117.7 .

_refine_diff_density_max         0.540
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.071

