# 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_cracp
_database_code_depnum_ccdc_archive 'CCDC 1525516'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2015-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H32 N3 P Ru S'
_chemical_formula_sum            'C33 H32 N3 P Ru S'
_chemical_formula_weight         634.71
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   13.5872(3)
_cell_length_b                   11.6120(2)
_cell_length_c                   18.5182(5)
_cell_angle_alpha                90
_cell_angle_beta                 99.189(2)
_cell_angle_gamma                90
_cell_volume                     2884.20(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21847
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1450
_cell_measurement_theta_min      3.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.904
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            64094
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.904
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.642
_diffrn_reflns_theta_min         3.469
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -87.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919  -19.0000 -180.0000 121

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919  -99.0000   90.0000 54

#__ type_ start__ end____ width___ exp.time_
  3 omega  -82.00   17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919  -38.0000  120.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -99.0000  -30.0000 69

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -99.0000  -60.0000 69

#__ type_ start__ end____ width___ exp.time_
  6 omega  -40.00   69.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919   77.0000 -180.0000 109

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   34.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919  -99.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
  8 omega  -82.00   17.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       -7.3919  -38.0000   30.0000 99

#__ type_ start__ end____ width___ exp.time_
  9 omega  -20.00   49.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -99.0000   90.0000 69

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00    5.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -99.0000   60.0000 25

#__ type_ start__ end____ width___ exp.time_
 11 omega  -65.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.4857  -57.0000  150.0000 102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0446939000
_diffrn_orient_matrix_UB_12      0.0325142000
_diffrn_orient_matrix_UB_13      0.0071568000
_diffrn_orient_matrix_UB_21      0.0072764000
_diffrn_orient_matrix_UB_22      -0.0077246000
_diffrn_orient_matrix_UB_23      -0.0367784000
_diffrn_orient_matrix_UB_31      -0.0272928000
_diffrn_orient_matrix_UB_32      0.0511384000
_diffrn_orient_matrix_UB_33      -0.0100986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5521
_reflns_number_total             6709
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+2.5394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0845
_refine_ls_wR_factor_ref         0.0911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C3(H3A), C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
  C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20),
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C35(H35), C36(H36), C37(H37),
  C38(H38), C39(H39)
2.b Idealised Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.80089(2) 0.82414(2) 0.22901(2) 0.03225(8) Uani 1 1 d . . . . .
S1 S 0.92822(5) 0.69900(6) 0.28229(4) 0.04036(16) Uani 1 1 d . . . . .
P1 P 0.68536(5) 0.68002(5) 0.22284(3) 0.03041(14) Uani 1 1 d . . . . .
N1 N 0.80030(16) 0.86152(18) 0.34192(12) 0.0351(5) Uani 1 1 d . . . . .
N2 N 0.87936(17) 0.82233(18) 0.39526(12) 0.0374(5) Uani 1 1 d . . . . .
N3 N 1.01250(17) 0.6987(2) 0.41982(13) 0.0443(6) Uani 1 1 d . . . . .
H3 H 1.0442 0.6441 0.4021 0.053 Uiso 1 1 calc R . . . .
C2 C 0.63767(19) 0.6451(2) 0.30765(14) 0.0346(5) Uani 1 1 d . . . . .
C3 C 0.5388(2) 0.6520(3) 0.31862(17) 0.0511(7) Uani 1 1 d . . . . .
H3A H 0.4891 0.6693 0.2795 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5139(2) 0.6332(3) 0.38732(19) 0.0594(8) Uani 1 1 d . . . . .
H4 H 0.4478 0.6400 0.3941 0.071 Uiso 1 1 calc R . . . .
C5 C 0.5855(3) 0.6049(3) 0.44534(17) 0.0567(8) Uani 1 1 d . . . . .
H5 H 0.5684 0.5935 0.4915 0.068 Uiso 1 1 calc R . . . .
C6 C 0.6828(2) 0.5935(3) 0.43456(16) 0.0486(7) Uani 1 1 d . . . . .
H6 H 0.7315 0.5712 0.4732 0.058 Uiso 1 1 calc R . . . .
C7 C 0.7086(2) 0.6149(2) 0.36695(15) 0.0404(6) Uani 1 1 d . . . . .
H7 H 0.7750 0.6089 0.3609 0.048 Uiso 1 1 calc R . . . .
C9 C 0.57261(19) 0.7019(2) 0.15397(14) 0.0345(5) Uani 1 1 d . . . . .
C10 C 0.5540(2) 0.6375(2) 0.09056(15) 0.0413(6) Uani 1 1 d . . . . .
H10 H 0.5978 0.5788 0.0829 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4713(2) 0.6591(3) 0.03819(17) 0.0523(8) Uani 1 1 d . . . . .
H11 H 0.4611 0.6166 -0.0049 0.063 Uiso 1 1 calc R . . . .
C12 C 0.4041(2) 0.7427(3) 0.04961(19) 0.0573(8) Uani 1 1 d . . . . .
H12 H 0.3473 0.7552 0.0153 0.069 Uiso 1 1 calc R . . . .
C13 C 0.4217(2) 0.8080(3) 0.1125(2) 0.0571(8) Uani 1 1 d . . . . .
H13 H 0.3766 0.8651 0.1205 0.068 Uiso 1 1 calc R . . . .
C14 C 0.5056(2) 0.7892(3) 0.16356(17) 0.0502(7) Uani 1 1 d . . . . .
H14 H 0.5177 0.8355 0.2050 0.060 Uiso 1 1 calc R . . . .
C15 C 0.72457(18) 0.5367(2) 0.19607(13) 0.0328(5) Uani 1 1 d . . . . .
C16 C 0.8027(2) 0.5265(2) 0.15635(15) 0.0407(6) Uani 1 1 d . . . . .
H16 H 0.8367 0.5922 0.1454 0.049 Uiso 1 1 calc R . . . .
C17 C 0.8305(2) 0.4208(3) 0.13310(18) 0.0518(8) Uani 1 1 d . . . . .
H17 H 0.8828 0.4154 0.1064 0.062 Uiso 1 1 calc R . . . .
C18 C 0.7811(3) 0.3229(2) 0.14919(19) 0.0545(8) Uani 1 1 d . . . . .
H18 H 0.7996 0.2515 0.1330 0.065 Uiso 1 1 calc R . . . .
C19 C 0.7048(2) 0.3308(2) 0.18910(19) 0.0518(8) Uani 1 1 d . . . . .
H19 H 0.6721 0.2646 0.2007 0.062 Uiso 1 1 calc R . . . .
C20 C 0.6761(2) 0.4374(2) 0.21229(16) 0.0423(6) Uani 1 1 d . . . . .
H20 H 0.6238 0.4422 0.2390 0.051 Uiso 1 1 calc R . . . .
C21 C 1.04550(19) 0.7237(3) 0.49427(15) 0.0412(6) Uani 1 1 d . . . . .
C22 C 1.0282(2) 0.8283(3) 0.52669(17) 0.0512(8) Uani 1 1 d . . . . .
H22 H 0.9906 0.8850 0.4995 0.061 Uiso 1 1 calc R . . . .
C23 C 1.0669(3) 0.8480(3) 0.59941(18) 0.0602(9) Uani 1 1 d . . . . .
H23 H 1.0557 0.9183 0.6208 0.072 Uiso 1 1 calc R . . . .
C24 C 1.1215(3) 0.7647(4) 0.64013(19) 0.0705(10) Uani 1 1 d . . . . .
H24 H 1.1474 0.7784 0.6890 0.085 Uiso 1 1 calc R . . . .
C25 C 1.1377(3) 0.6617(4) 0.6089(2) 0.0756(12) Uani 1 1 d . . . . .
H25 H 1.1744 0.6052 0.6368 0.091 Uiso 1 1 calc R . . . .
C26 C 1.1004(2) 0.6396(3) 0.53618(19) 0.0625(9) Uani 1 1 d . . . . .
H26 H 1.1122 0.5689 0.5155 0.075 Uiso 1 1 calc R . . . .
C28 C 0.93711(18) 0.7485(2) 0.37106(14) 0.0354(6) Uani 1 1 d . . . . .
C31 C 0.7355(2) 0.9194(2) 0.37114(16) 0.0436(6) Uani 1 1 d . . . . .
C32 C 0.6461(3) 0.9701(3) 0.32563(19) 0.0633(9) Uani 1 1 d . . . . .
H32A H 0.6664 1.0178 0.2883 0.095 Uiso 1 1 calc R . . . .
H32B H 0.6101 1.0157 0.3559 0.095 Uiso 1 1 calc R . . . .
H32C H 0.6038 0.9095 0.3032 0.095 Uiso 1 1 calc R . . . .
C33 C 0.7443(3) 0.9392(3) 0.45146(17) 0.0613(9) Uani 1 1 d . . . . .
H33A H 0.7691 0.8707 0.4772 0.092 Uiso 1 1 calc R . . . .
H33B H 0.6800 0.9579 0.4634 0.092 Uiso 1 1 calc R . . . .
H33C H 0.7896 1.0017 0.4655 0.092 Uiso 1 1 calc R . . . .
C35 C 0.7719(3) 0.8565(3) 0.11286(17) 0.0603(9) Uani 1 1 d . . . . .
H35 H 0.7395 0.8025 0.0803 0.072 Uiso 1 1 calc R . . . .
C36 C 0.8724(3) 0.8625(3) 0.13531(19) 0.0633(9) Uani 1 1 d . . . . .
H36 H 0.9197 0.8138 0.1205 0.076 Uiso 1 1 calc R . . . .
C37 C 0.8923(3) 0.9553(3) 0.1848(2) 0.0732(12) Uani 1 1 d . . . . .
H37 H 0.9544 0.9795 0.2084 0.088 Uiso 1 1 calc R . . . .
C38 C 0.8002(4) 1.0032(3) 0.1911(2) 0.0791(13) Uani 1 1 d . . . . .
H38 H 0.7904 1.0655 0.2207 0.095 Uiso 1 1 calc R . . . .
C39 C 0.7254(3) 0.9439(3) 0.1464(2) 0.0669(10) Uani 1 1 d . . . . .
H39 H 0.6574 0.9595 0.1401 0.080 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3522(7) . ?
Ru1 P1 2.2847(7) . ?
Ru1 N1 2.137(2) . ?
Ru1 C35 2.157(3) . ?
Ru1 C36 2.166(3) . ?
Ru1 C37 2.204(3) . ?
Ru1 C38 2.194(3) . ?
Ru1 C39 2.197(3) . ?
S1 C28 1.727(3) . ?
P1 C2 1.838(3) . ?
P1 C9 1.848(3) . ?
P1 C15 1.839(2) . ?
N1 N2 1.413(3) . ?
N1 C31 1.293(3) . ?
N2 C28 1.290(3) . ?
N3 H3 0.8600 . ?
N3 C21 1.410(4) . ?
N3 C28 1.380(3) . ?
C2 C3 1.393(4) . ?
C2 C7 1.385(4) . ?
C3 H3A 0.9300 . ?
C3 C4 1.385(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.369(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.375(4) . ?
C7 H7 0.9300 . ?
C9 C10 1.381(4) . ?
C9 C14 1.393(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.378(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.390(4) . ?
C15 C20 1.385(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.373(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.377(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(4) . ?
C21 C26 1.388(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.362(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.384(5) . ?
C26 H26 0.9300 . ?
C31 C32 1.486(4) . ?
C31 C33 1.491(4) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C35 H35 0.9300 . ?
C35 C36 1.364(5) . ?
C35 C39 1.394(5) . ?
C36 H36 0.9300 . ?
C36 C37 1.412(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.391(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.387(6) . ?
C39 H39 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Ru1 S1 91.26(2) . . ?
N1 Ru1 S1 80.36(6) . . ?
N1 Ru1 P1 95.04(6) . . ?
N1 Ru1 C35 155.76(12) . . ?
N1 Ru1 C36 144.52(13) . . ?
N1 Ru1 C37 108.27(13) . . ?
N1 Ru1 C38 96.90(12) . . ?
N1 Ru1 C39 118.58(12) . . ?
C35 Ru1 S1 122.06(11) . . ?
C35 Ru1 P1 93.61(10) . . ?
C35 Ru1 C36 36.79(14) . . ?
C35 Ru1 C37 62.18(14) . . ?
C35 Ru1 C38 61.65(14) . . ?
C35 Ru1 C39 37.32(14) . . ?
C36 Ru1 S1 93.97(10) . . ?
C36 Ru1 P1 120.20(11) . . ?
C36 Ru1 C37 37.70(15) . . ?
C36 Ru1 C38 61.84(15) . . ?
C36 Ru1 C39 62.04(14) . . ?
C37 Ru1 S1 99.35(12) . . ?
C37 Ru1 P1 155.64(10) . . ?
C38 Ru1 S1 133.21(14) . . ?
C38 Ru1 P1 135.27(14) . . ?
C38 Ru1 C37 36.86(16) . . ?
C38 Ru1 C39 36.83(15) . . ?
C39 Ru1 S1 156.01(10) . . ?
C39 Ru1 P1 100.85(11) . . ?
C39 Ru1 C37 62.09(15) . . ?
C28 S1 Ru1 97.40(9) . . ?
C2 P1 Ru1 116.89(8) . . ?
C2 P1 C9 104.69(12) . . ?
C2 P1 C15 100.80(11) . . ?
C9 P1 Ru1 114.92(8) . . ?
C15 P1 Ru1 116.74(8) . . ?
C15 P1 C9 100.49(11) . . ?
N2 N1 Ru1 119.82(15) . . ?
C31 N1 Ru1 128.64(19) . . ?
C31 N1 N2 111.5(2) . . ?
C28 N2 N1 114.1(2) . . ?
C21 N3 H3 115.1 . . ?
C28 N3 H3 115.1 . . ?
C28 N3 C21 129.8(2) . . ?
C3 C2 P1 126.3(2) . . ?
C7 C2 P1 115.98(19) . . ?
C7 C2 C3 117.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 C2 120.5(3) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.2(3) . . ?
C6 C5 H5 120.4 . . ?
C5 C6 H6 119.8 . . ?
C7 C6 C5 120.3(3) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 H7 119.3 . . ?
C6 C7 C2 121.5(3) . . ?
C6 C7 H7 119.3 . . ?
C10 C9 P1 122.1(2) . . ?
C10 C9 C14 117.9(3) . . ?
C14 C9 P1 119.9(2) . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 121.0(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C11 C12 H12 120.3 . . ?
C11 C12 C13 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C16 C15 P1 119.88(19) . . ?
C20 C15 P1 121.8(2) . . ?
C20 C15 C16 118.3(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.6(3) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 N3 123.5(3) . . ?
C26 C21 N3 117.4(3) . . ?
C26 C21 C22 119.0(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(3) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.6(3) . . ?
C25 C26 H26 120.2 . . ?
N2 C28 S1 126.7(2) . . ?
N2 C28 N3 118.7(2) . . ?
N3 C28 S1 114.53(19) . . ?
N1 C31 C32 121.2(3) . . ?
N1 C31 C33 123.1(3) . . ?
C32 C31 C33 115.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Ru1 C35 H35 121.4 . . ?
C36 C35 Ru1 71.97(19) . . ?
C36 C35 H35 125.4 . . ?
C36 C35 C39 109.2(3) . . ?
C39 C35 Ru1 72.89(19) . . ?
C39 C35 H35 125.4 . . ?
Ru1 C36 H36 122.0 . . ?
C35 C36 Ru1 71.24(19) . . ?
C35 C36 H36 125.8 . . ?
C35 C36 C37 108.4(3) . . ?
C37 C36 Ru1 72.6(2) . . ?
C37 C36 H36 125.8 . . ?
Ru1 C37 H37 123.9 . . ?
C36 C37 Ru1 69.69(18) . . ?
C36 C37 H37 126.9 . . ?
C38 C37 Ru1 71.2(2) . . ?
C38 C37 C36 106.1(3) . . ?
C38 C37 H37 126.9 . . ?
Ru1 C38 H38 122.8 . . ?
C37 C38 Ru1 71.95(19) . . ?
C37 C38 H38 125.2 . . ?
C39 C38 Ru1 71.67(19) . . ?
C39 C38 C37 109.6(3) . . ?
C39 C38 H38 125.2 . . ?
Ru1 C39 H39 123.7 . . ?
C35 C39 Ru1 69.79(18) . . ?
C35 C39 H39 126.7 . . ?
C38 C39 Ru1 71.50(19) . . ?
C38 C39 C35 106.6(3) . . ?
C38 C39 H39 126.7 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cracm
_database_code_depnum_ccdc_archive 'CCDC 1525515'
_audit_update_record             
;
2017-01-04 deposited with the CCDC.
2017-07-21 downloaded from the CCDC.
;
_audit_creation_date             2015-11-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H30 N3 P Ru S, 2(C H Cl3), Cl'
_chemical_formula_sum            'C30 H32 Cl7 N3 P Ru S'
_chemical_formula_weight         846.83
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_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                   15.5078(6)
_cell_length_b                   8.1447(3)
_cell_length_c                   29.4236(10)
_cell_angle_alpha                90
_cell_angle_beta                 93.075(3)
_cell_angle_gamma                90
_cell_volume                     3711.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13756
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9640
_cell_measurement_theta_min      3.8930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.051
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            80452
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.673
_diffrn_reflns_theta_min         3.467
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3048
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  150.0000 70

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   85.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   77.0000  -60.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000  -90.0000 99

#__ type_ start__ end____ width___ exp.time_
  4 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000   60.0000 99

#__ type_ start__ end____ width___ exp.time_
  5 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.00   83.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419   38.0000  150.0000 99

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  -30.0000 70

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000 -150.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  -64.00   37.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -57.0000  -30.0000 101

#__ type_ start__ end____ width___ exp.time_
 10 omega  -20.00   50.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -        8.6419  -99.0000  -60.0000 70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0138906000
_diffrn_orient_matrix_UB_12      0.0614161000
_diffrn_orient_matrix_UB_13      0.0150499000
_diffrn_orient_matrix_UB_21      0.0419173000
_diffrn_orient_matrix_UB_22      0.0351041000
_diffrn_orient_matrix_UB_23      0.0009241000
_diffrn_orient_matrix_UB_31      -0.0121776000
_diffrn_orient_matrix_UB_32      0.0507737000
_diffrn_orient_matrix_UB_33      -0.0188551000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6698
_reflns_number_total             8840
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.66
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0598
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0367P)²+6.2067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1200
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cl7, Cl8, Cl9, Cl10, Cl11, Cl12, C35
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl1, Cl2, Cl3, Cl4, Cl5, Cl6, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Others
 Fixed Sof: H1(0.5) H2(0.5) Cl1(0.8) Cl2(0.8) Cl3(0.8) Cl4(0.2) Cl5(0.2)
 Cl6(0.2) H32(0.8) H32A(0.2) Cl7(0.85) Cl8(0.85) Cl9(0.85) Cl10(0.15)
 Cl11(0.15) Cl12(0.15) H35A(0.15) H35(0.85)
4.a Ternary CH refined with riding coordinates:
 C32(H32), C32(H32A), C35(H35A), C35(H35)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C20(H20), C21(H21), C22(H22),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.34614(2) 0.54000(4) 0.07939(2) 0.03460(10) Uani 1 1 d . . . . .
S1 S 0.41938(6) 0.77141(12) 0.05193(3) 0.0398(2) Uani 1 1 d . . . . .
P1 P 0.22224(6) 0.68853(12) 0.09084(3) 0.0355(2) Uani 1 1 d . . . . .
N1 N 0.5622(2) 0.8907(4) 0.09452(11) 0.0513(9) Uani 1 1 d . . . . .
H1 H 0.5953 0.9014 0.1188 0.062 Uiso 0.5 1 calc R . P . .
N2 N 0.4826(2) 0.7208(4) 0.13621(10) 0.0431(8) Uani 1 1 d . . . . .
H2 H 0.5195 0.7370 0.1586 0.052 Uiso 0.5 1 calc R . P . .
N3 N 0.41246(19) 0.6162(4) 0.14170(9) 0.0354(7) Uani 1 1 d . . . . .
C1 C 0.4001(3) 0.5775(5) 0.18348(13) 0.0449(9) Uani 1 1 d . . . . .
C2 C 0.3289(3) 0.4642(6) 0.19370(15) 0.0630(12) Uani 1 1 d . . . . .
H2A H 0.2837 0.5246 0.2073 0.094 Uiso 1 1 calc GR . . . .
H2B H 0.3503 0.3809 0.2144 0.094 Uiso 1 1 calc GR . . . .
H2C H 0.3065 0.4138 0.1660 0.094 Uiso 1 1 calc GR . . . .
C3 C 0.4520(3) 0.6456(7) 0.22362(14) 0.0717(15) Uani 1 1 d . . . . .
H3A H 0.5093 0.6009 0.2243 0.108 Uiso 1 1 calc GR . . . .
H3B H 0.4250 0.6165 0.2511 0.108 Uiso 1 1 calc GR . . . .
H3C H 0.4548 0.7630 0.2212 0.108 Uiso 1 1 calc GR . . . .
C4 C 0.4930(2) 0.7963(5) 0.09625(12) 0.0379(8) Uani 1 1 d . . . . .
C5 C 0.5850(3) 0.9770(6) 0.05374(15) 0.0605(12) Uani 1 1 d . . . . .
H5A H 0.6047 0.8996 0.0320 0.091 Uiso 1 1 calc GR . . . .
H5B H 0.6301 1.0546 0.0613 0.091 Uiso 1 1 calc GR . . . .
H5C H 0.5353 1.0340 0.0409 0.091 Uiso 1 1 calc GR . . . .
C6 C 0.2818(4) 0.3666(6) 0.03375(17) 0.0667(14) Uani 1 1 d . . . . .
H6 H 0.2283 0.3893 0.0193 0.080 Uiso 1 1 calc R . . . .
C7 C 0.2959(3) 0.2874(5) 0.07603(16) 0.0606(12) Uani 1 1 d . . . . .
H7 H 0.2536 0.2475 0.0944 0.073 Uiso 1 1 calc R . . . .
C8 C 0.3848(3) 0.2797(5) 0.08529(17) 0.0612(12) Uani 1 1 d . . . . .
H8 H 0.4121 0.2346 0.1113 0.073 Uiso 1 1 calc R . . . .
C9 C 0.4267(3) 0.3510(6) 0.04896(18) 0.0675(13) Uani 1 1 d . . . . .
H9 H 0.4860 0.3605 0.0465 0.081 Uiso 1 1 calc R . . . .
C10 C 0.3623(4) 0.4051(6) 0.01724(16) 0.0703(15) Uani 1 1 d . . . . .
H10 H 0.3715 0.4576 -0.0101 0.084 Uiso 1 1 calc R . . . .
C11 C 0.1888(2) 0.8398(5) 0.04684(12) 0.0387(8) Uani 1 1 d . . . . .
C12 C 0.1351(3) 0.9701(5) 0.05565(15) 0.0516(10) Uani 1 1 d . . . . .
H12 H 0.1181 0.9867 0.0851 0.062 Uiso 1 1 calc R . . . .
C13 C 0.1061(3) 1.0760(6) 0.02154(18) 0.0621(12) Uani 1 1 d . . . . .
H13 H 0.0704 1.1635 0.0281 0.074 Uiso 1 1 calc R . . . .
C14 C 0.1300(3) 1.0518(6) -0.02182(18) 0.0661(13) Uani 1 1 d . . . . .
H14 H 0.1101 1.1224 -0.0449 0.079 Uiso 1 1 calc R . . . .
C15 C 0.1838(3) 0.9228(6) -0.03173(15) 0.0595(12) Uani 1 1 d . . . . .
H15 H 0.2002 0.9069 -0.0614 0.071 Uiso 1 1 calc R . . . .
C16 C 0.2132(2) 0.8176(6) 0.00255(13) 0.0480(10) Uani 1 1 d . . . . .
H16 H 0.2497 0.7313 -0.0041 0.058 Uiso 1 1 calc R . . . .
C17 C 0.2215(2) 0.8159(5) 0.14219(12) 0.0403(9) Uani 1 1 d . . . . .
C18 C 0.1569(3) 0.8120(7) 0.17292(15) 0.0654(13) Uani 1 1 d . . . . .
H18 H 0.1095 0.7433 0.1678 0.078 Uiso 1 1 calc R . . . .
C19 C 0.1632(4) 0.9106(8) 0.21140(17) 0.0863(18) Uani 1 1 d . . . . .
H19 H 0.1195 0.9083 0.2318 0.104 Uiso 1 1 calc R . . . .
C20 C 0.2330(4) 1.0112(7) 0.21962(16) 0.0726(15) Uani 1 1 d . . . . .
H20 H 0.2367 1.0764 0.2456 0.087 Uiso 1 1 calc R . . . .
C21 C 0.2976(3) 1.0156(5) 0.18943(16) 0.0577(12) Uani 1 1 d . . . . .
H21 H 0.3452 1.0834 0.1950 0.069 Uiso 1 1 calc R . . . .
C22 C 0.2914(3) 0.9192(4) 0.15087(14) 0.0444(9) Uani 1 1 d . . . . .
H22 H 0.3349 0.9236 0.1303 0.053 Uiso 1 1 calc R . . . .
C23 C 0.1232(2) 0.5647(5) 0.09326(13) 0.0435(9) Uani 1 1 d . . . . .
C24 C 0.0534(3) 0.5829(6) 0.06252(15) 0.0541(11) Uani 1 1 d . . . . .
H24 H 0.0546 0.6629 0.0400 0.065 Uiso 1 1 calc R . . . .
C25 C -0.0187(3) 0.4826(7) 0.06504(19) 0.0719(14) Uani 1 1 d . . . . .
H25 H -0.0650 0.4952 0.0439 0.086 Uiso 1 1 calc R . . . .
C26 C -0.0225(3) 0.3662(7) 0.09799(19) 0.0730(15) Uani 1 1 d . . . . .
H26 H -0.0715 0.3010 0.0996 0.088 Uiso 1 1 calc R . . . .
C27 C 0.0458(3) 0.3454(7) 0.12866(18) 0.0723(14) Uani 1 1 d . . . . .
H27 H 0.0436 0.2653 0.1511 0.087 Uiso 1 1 calc R . . . .
C28 C 0.1187(3) 0.4436(6) 0.12642(16) 0.0630(13) Uani 1 1 d . . . . .
H28 H 0.1651 0.4282 0.1473 0.076 Uiso 1 1 calc R . . . .
Cl1 Cl 0.0780(3) 0.4677(6) 0.35002(16) 0.1483(18) Uani 0.8 1 d . U P A 1
Cl2 Cl 0.0842(2) 0.1538(3) 0.31282(13) 0.1315(10) Uani 0.8 1 d . U P A 1
Cl3 Cl 0.0963(3) 0.4249(7) 0.25487(13) 0.186(2) Uani 0.8 1 d . U P A 1
Cl4 Cl 0.0872(10) 0.5361(16) 0.2704(5) 0.128(5) Uani 0.2 1 d . U P A 2
Cl5 Cl 0.0933(15) 0.411(3) 0.3567(4) 0.175(9) Uani 0.2 1 d . U P A 2
Cl6 Cl 0.0609(6) 0.2161(12) 0.2776(4) 0.107(3) Uani 0.2 1 d . U P A 2
C32 C 0.1211(3) 0.3553(7) 0.30689(18) 0.0746(14) Uani 1 1 d . U . . .
H32 H 0.1842 0.3553 0.3117 0.090 Uiso 0.8 1 calc R . P A 1
H32A H 0.1831 0.3325 0.3062 0.090 Uiso 0.2 1 calc R . P A 2
Cl7 Cl 0.2905(4) 0.9717(5) 0.40529(9) 0.223(2) Uani 0.85 1 d . U P B 1
Cl8 Cl 0.41241(19) 0.8322(4) 0.34576(15) 0.1763(13) Uani 0.85 1 d . U P B 1
Cl9 Cl 0.2339(2) 0.7745(4) 0.33233(11) 0.1427(10) Uani 0.85 1 d . U P B 1
Cl10 Cl 0.3982(8) 0.9112(14) 0.3895(4) 0.093(3) Uani 0.15 1 d . U P B 2
Cl11 Cl 0.3130(17) 0.714(2) 0.3302(7) 0.179(8) Uani 0.15 1 d . U P B 2
Cl12 Cl 0.2173(13) 0.935(3) 0.3702(16) 0.282(17) Uani 0.15 1 d . U P B 2
C35 C 0.3089(4) 0.9144(8) 0.3515(2) 0.0919(17) Uani 1 1 d . U . . .
H35A H 0.3173 0.9941 0.3272 0.110 Uiso 0.15 1 calc R . P B 2
H35 H 0.3030 1.0119 0.3320 0.110 Uiso 0.85 1 calc R . P B 1
Cl2A Cl 0.34230(7) 0.30431(15) 0.31013(4) 0.0603(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 S1 2.3651(10) . ?
Ru1 P1 2.3105(10) . ?
Ru1 N3 2.145(3) . ?
Ru1 C6 2.157(4) . ?
Ru1 C7 2.200(4) . ?
Ru1 C8 2.208(4) . ?
Ru1 C9 2.202(4) . ?
Ru1 C10 2.160(4) . ?
S1 C4 1.699(4) . ?
P1 C11 1.841(4) . ?
P1 C17 1.834(4) . ?
P1 C23 1.842(4) . ?
N1 H1 0.8600 . ?
N1 C4 1.324(5) . ?
N1 C5 1.451(5) . ?
N2 H2 0.8600 . ?
N2 N3 1.398(4) . ?
N2 C4 1.344(5) . ?
N3 C1 1.294(5) . ?
C1 C2 1.483(6) . ?
C1 C3 1.499(6) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6 0.9300 . ?
C6 C7 1.408(7) . ?
C6 C10 1.400(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.392(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.406(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.401(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(6) . ?
C11 C16 1.388(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.362(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.382(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.382(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.385(5) . ?
C17 C22 1.384(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.387(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.369(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.381(6) . ?
C23 C28 1.392(6) . ?
C24 H24 0.9300 . ?
C24 C25 1.391(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.359(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.365(7) . ?
C27 H27 0.9300 . ?
C27 C28 1.389(6) . ?
C28 H28 0.9300 . ?
Cl1 C32 1.728(6) . ?
Cl2 C32 1.750(6) . ?
Cl3 C32 1.658(6) . ?
Cl4 C32 1.881(14) . ?
Cl5 C32 1.616(13) . ?
Cl6 C32 1.678(10) . ?
C32 H32 0.9800 . ?
C32 H32A 0.9800 . ?
Cl7 C35 1.689(7) . ?
Cl8 C35 1.756(7) . ?
Cl9 C35 1.703(6) . ?
Cl10 C35 1.732(12) . ?
Cl11 C35 1.750(19) . ?
Cl12 C35 1.56(2) . ?
C35 H35A 0.9800 . ?
C35 H35 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
P1 Ru1 S1 92.92(3) . . ?
N3 Ru1 S1 81.04(8) . . ?
N3 Ru1 P1 95.06(8) . . ?
N3 Ru1 C6 155.01(16) . . ?
N3 Ru1 C7 117.48(15) . . ?
N3 Ru1 C8 95.45(15) . . ?
N3 Ru1 C9 107.06(17) . . ?
N3 Ru1 C10 143.02(18) . . ?
C6 Ru1 S1 121.60(15) . . ?
C6 Ru1 P1 94.18(15) . . ?
C6 Ru1 C7 37.69(18) . . ?
C6 Ru1 C8 62.27(18) . . ?
C6 Ru1 C9 62.8(2) . . ?
C6 Ru1 C10 37.85(19) . . ?
C7 Ru1 S1 154.85(13) . . ?
C7 Ru1 P1 101.59(14) . . ?
C7 Ru1 C8 36.82(18) . . ?
C7 Ru1 C9 62.30(19) . . ?
C8 Ru1 S1 131.21(14) . . ?
C8 Ru1 P1 135.71(14) . . ?
C9 Ru1 S1 97.18(14) . . ?
C9 Ru1 P1 156.83(15) . . ?
C9 Ru1 C8 37.17(18) . . ?
C10 Ru1 S1 92.10(15) . . ?
C10 Ru1 P1 121.67(17) . . ?
C10 Ru1 C7 62.81(19) . . ?
C10 Ru1 C8 62.26(19) . . ?
C10 Ru1 C9 37.44(19) . . ?
C4 S1 Ru1 98.52(13) . . ?
C11 P1 Ru1 116.92(12) . . ?
C11 P1 C23 100.94(17) . . ?
C17 P1 Ru1 117.28(13) . . ?
C17 P1 C11 100.77(17) . . ?
C17 P1 C23 103.65(17) . . ?
C23 P1 Ru1 114.87(13) . . ?
C4 N1 H1 118.4 . . ?
C4 N1 C5 123.2(3) . . ?
C5 N1 H1 118.4 . . ?
N3 N2 H2 119.6 . . ?
C4 N2 H2 119.6 . . ?
C4 N2 N3 120.7(3) . . ?
N2 N3 Ru1 114.7(2) . . ?
C1 N3 Ru1 130.8(3) . . ?
C1 N3 N2 114.5(3) . . ?
N3 C1 C2 119.6(3) . . ?
N3 C1 C3 123.9(4) . . ?
C2 C1 C3 116.4(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 S1 123.6(3) . . ?
N1 C4 N2 115.8(3) . . ?
N2 C4 S1 120.6(3) . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Ru1 C6 H6 121.7 . . ?
C7 C6 Ru1 72.8(2) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 Ru1 71.2(3) . . ?
C10 C6 H6 126.0 . . ?
C10 C6 C7 108.0(4) . . ?
Ru1 C7 H7 124.0 . . ?
C6 C7 Ru1 69.5(2) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 Ru1 71.9(2) . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 H7 126.3 . . ?
Ru1 C8 H8 123.6 . . ?
C7 C8 Ru1 71.3(3) . . ?
C7 C8 H8 125.5 . . ?
C7 C8 C9 109.0(5) . . ?
C9 C8 Ru1 71.2(3) . . ?
C9 C8 H8 125.5 . . ?
Ru1 C9 H9 124.0 . . ?
C8 C9 Ru1 71.6(3) . . ?
C8 C9 H9 126.4 . . ?
C10 C9 Ru1 69.6(3) . . ?
C10 C9 C8 107.2(5) . . ?
C10 C9 H9 126.4 . . ?
Ru1 C10 H10 122.0 . . ?
C6 C10 Ru1 71.0(3) . . ?
C6 C10 C9 108.4(4) . . ?
C6 C10 H10 125.8 . . ?
C9 C10 Ru1 72.9(3) . . ?
C9 C10 H10 125.8 . . ?
C12 C11 P1 122.1(3) . . ?
C12 C11 C16 118.2(4) . . ?
C16 C11 P1 119.5(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 C11 121.3(4) . . ?
C13 C12 H12 119.4 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(4) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C18 C17 P1 124.1(3) . . ?
C22 C17 P1 117.1(3) . . ?
C22 C17 C18 118.7(4) . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.9(4) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(4) . . ?
C22 C21 H21 120.1 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.1(4) . . ?
C21 C22 H22 119.4 . . ?
C24 C23 P1 122.8(3) . . ?
C24 C23 C28 117.9(4) . . ?
C28 C23 P1 119.2(3) . . ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.4(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(4) . . ?
C27 C26 H26 120.1 . . ?
C26 C27 H27 119.9 . . ?
C26 C27 C28 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C23 C28 H28 119.6 . . ?
C27 C28 C23 120.8(4) . . ?
C27 C28 H28 119.6 . . ?
Cl1 C32 Cl2 106.4(3) . . ?
Cl1 C32 H32 108.4 . . ?
Cl2 C32 H32 108.4 . . ?
Cl3 C32 Cl1 114.6(4) . . ?
Cl3 C32 Cl2 110.6(4) . . ?
Cl3 C32 H32 108.4 . . ?
Cl4 C32 H32A 112.4 . . ?
Cl5 C32 Cl4 102.6(10) . . ?
Cl5 C32 Cl6 119.2(10) . . ?
Cl5 C32 H32A 112.4 . . ?
Cl6 C32 Cl4 96.0(6) . . ?
Cl6 C32 H32A 112.4 . . ?
Cl7 C35 Cl8 113.4(4) . . ?
Cl7 C35 Cl9 110.4(4) . . ?
Cl7 C35 H35 108.0 . . ?
Cl8 C35 H35 108.0 . . ?
Cl9 C35 Cl8 108.9(4) . . ?
Cl9 C35 H35 108.0 . . ?
Cl10 C35 Cl11 100.0(9) . . ?
Cl10 C35 H35A 110.3 . . ?
Cl11 C35 H35A 110.3 . . ?
Cl12 C35 Cl10 119.0(18) . . ?
Cl12 C35 Cl11 106.1(13) . . ?
Cl12 C35 H35A 110.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
