# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

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

data_str1664
_database_code_depnum_ccdc_archive 'CCDC 1060997'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C60 H58 Cl2 N8 P2 Ru2, 4(C H0.5 Cl3), 6(C H Cl3), 2(Cl)'
_chemical_formula_sum            'C70 H66 Cl34 N8 P2 Ru2'
_chemical_formula_weight         2488.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H29 N4 Cl P Ru'
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'
Cl Cl 0.3639 0.7018 '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'
P P 0.2955 0.4335 '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'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2500(2)
_cell_length_b                   16.9695(3)
_cell_length_c                   23.3436(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.9482(18)
_cell_angle_gamma                90
_cell_volume                     5093.95(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19393
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.2120
_cell_measurement_theta_min      3.8680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.254
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44887
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         65.984
_diffrn_reflns_theta_min         3.519
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4051
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932   38.0000   30.0000 92

#__ type_ start__ end____ width___ exp.time_
  2 omega  -73.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932   77.0000   90.0000 120

#__ type_ start__ end____ width___ exp.time_
  3 omega  -73.00   47.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932   77.0000 -180.0000 120

#__ type_ start__ end____ width___ exp.time_
  4 omega   57.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.2932  178.0000   30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega   76.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   45.0000  -30.0000 102

#__ type_ start__ end____ width___ exp.time_
  6 omega   26.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000  -30.0000 65

#__ type_ start__ end____ width___ exp.time_
  7 omega   26.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000   30.0000 65

#__ type_ start__ end____ width___ exp.time_
  8 omega   20.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -94.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega   74.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   61.0000    0.0000 104

#__ type_ start__ end____ width___ exp.time_
 10 omega   20.00  109.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -94.0000  -90.0000 89

#__ type_ start__ end____ width___ exp.time_
 11 omega  100.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  111.0000  120.0000 78

#__ type_ start__ end____ width___ exp.time_
 12 omega   26.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  -30.0000 -150.0000 65

#__ type_ start__ end____ width___ exp.time_
 13 omega -115.00   -5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -57.0000    0.0000 110

#__ type_ start__ end____ width___ exp.time_
 14 omega -115.00   -5.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -57.0000   90.0000 110

#__ type_ start__ end____ width___ exp.time_
 15 omega -121.00   -1.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.2932  -77.0000  -90.0000 120

#__ type_ start__ end____ width___ exp.time_
 16 omega   57.00  150.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524  178.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 17 omega   69.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   30.0000 -120.0000 109

#__ type_ start__ end____ width___ exp.time_
 18 omega   74.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   61.0000  -90.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   26.00  178.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      106.7524   15.0000  150.0000 152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0570818000
_diffrn_orient_matrix_UB_12      0.0225972000
_diffrn_orient_matrix_UB_13      0.0478524000
_diffrn_orient_matrix_UB_21      0.0369790000
_diffrn_orient_matrix_UB_22      0.0858419000
_diffrn_orient_matrix_UB_23      -0.0018573000
_diffrn_orient_matrix_UB_31      -0.0985864000
_diffrn_orient_matrix_UB_32      0.0191712000
_diffrn_orient_matrix_UB_33      -0.0482544000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7247
_reflns_number_total             8883
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.707
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         8883
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0901
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.127
_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)+(0.1043P)²+25.8427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.2154
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-Cl51
 1.74 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(Cl51) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4. Others
 Fixed Sof: Cl49(0.5) Cl52(0.75) Cl46(0.5) H6AA(0.5) H0AA(0.5) H0AB(0.5)
 H39(0.5) Cl48(0.5) Cl47(0.5) Cl0A(0.75) Cl1A(0.25)
5.a Ternary CH refined with riding coordinates:
 C35(H35), C6AA(H6AA), C0AA(H0AA), C0AA(H0AB), C39(H39), C38(H38)
5.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B)
5.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C30(H30), C18(H18), C24(H24), C13(H13), C28(H28), C26(H26),
 C16(H16), C14(H14), C3(H3), C32(H32), C25(H25), C21(H21), C34(H34), C19(H19),
 C10(H10), C20(H20), C4(H4), C31(H31), C33(H33), C15(H15), C27(H27)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.62406(3) 0.05973(3) 0.52698(2) 0.02981(17) Uani 1 1 d . . . . .
P1 P 0.73798(11) 0.14149(9) 0.49469(6) 0.0283(3) Uani 1 1 d . . . . .
Cl2 Cl 0.49504(11) 0.02941(9) 0.43515(6) 0.0352(3) Uani 1 1 d . . . . .
Cl50 Cl 0.5132(2) 0.47222(18) 0.24583(14) 0.0884(8) Uani 1 1 d . . . A 1
Cl54 Cl 0.7763(2) 0.24315(18) 0.18821(13) 0.0830(7) Uani 1 1 d . . . . .
Cl49 Cl 0.6239(12) 0.5500(8) 0.3446(7) 0.101(5) Uani 0.5 1 d . . P A 2
Cl52 Cl 0.7521(9) 0.3307(5) 0.2885(4) 0.124(3) Uani 0.75 1 d . . P B 1
Cl8 Cl 0.6677(4) 0.8242(2) 0.80915(13) 0.1182(13) Uani 1 1 d . . . . .
Cl46 Cl 0.3802(10) 0.5173(8) 0.3178(6) 0.111(3) Uani 0.5 1 d . . P A 1
Cl53 Cl 0.8727(3) 0.3931(2) 0.20834(18) 0.1133(11) Uani 1 1 d . . . . .
Cl44 Cl 0.0292(3) 0.3624(2) 0.38660(17) 0.1069(10) Uani 1 1 d . . . . .
Cl45 Cl 0.1270(3) 0.4582(2) 0.31253(19) 0.1133(11) Uani 1 1 d . . . . .
Cl40 Cl 0.1549(4) 0.3854(5) 0.5510(2) 0.175(3) Uani 1 1 d . . . C 1
Cl42 Cl -0.0588(4) 0.4138(3) 0.5461(3) 0.163(2) Uani 1 1 d . . . . .
Cl43 Cl 0.2526(3) 0.3826(3) 0.4151(2) 0.1367(15) Uani 1 1 d . . . . .
Cl41 Cl 0.0924(5) 0.4173(5) 0.6557(2) 0.183(3) Uani 1 1 d . . . . .
N12 N 0.7122(5) -0.0437(4) 0.5185(3) 0.0456(14) Uani 1 1 d . . . . .
N9 N 0.7192(5) 0.0486(4) 0.6081(3) 0.0526(16) Uani 1 1 d . . . . .
N2 N 0.5538(5) 0.1698(4) 0.6087(3) 0.0563(17) Uani 1 1 d . . . . .
C23 C 0.7665(5) 0.1235(4) 0.4223(3) 0.0368(14) Uani 1 1 d . . . . .
C22 C 0.9237(5) 0.0652(4) 0.5441(3) 0.0396(14) Uani 1 1 d . . . . .
H22 H 0.8958 0.0257 0.5174 0.047 Uiso 1 1 calc R . . . .
C17 C 0.8692(5) 0.1344(4) 0.5441(3) 0.0353(13) Uani 1 1 d . . . . .
C1 C 0.5438(6) 0.1529(4) 0.5493(3) 0.0440(16) Uani 1 1 d . . . . .
C30 C 0.6952(5) 0.2894(4) 0.5389(3) 0.0432(15) Uani 1 1 d . . . . .
H30 H 0.7021 0.2629 0.5745 0.052 Uiso 1 1 calc R . . . .
C8 C 0.7225(7) 0.1026(6) 0.6559(3) 0.060(2) Uani 1 1 d . . . . .
H8A H 0.7597 0.1499 0.6498 0.072 Uiso 1 1 calc R . . . .
H8B H 0.7593 0.0786 0.6927 0.072 Uiso 1 1 calc R . . . .
C29 C 0.7090(5) 0.2483(4) 0.4895(3) 0.0404(14) Uani 1 1 d . . . . .
C18 C 0.9123(6) 0.1934(5) 0.5828(4) 0.0555(19) Uani 1 1 d . . . . .
H18 H 0.8777 0.2411 0.5826 0.067 Uiso 1 1 calc R . . . .
N5 N 0.4833(5) 0.2078(4) 0.5203(3) 0.0580(17) Uani 1 1 d . . . . .
C24 C 0.8594(6) 0.1484(5) 0.4118(3) 0.0531(19) Uani 1 1 d . . . . .
H24 H 0.9105 0.1698 0.4423 0.064 Uiso 1 1 calc R . . . .
C35 C 0.6684(8) 0.8017(6) 0.7371(4) 0.069(2) Uani 1 1 d . . . . .
H35 H 0.7420 0.7988 0.7365 0.082 Uiso 1 1 calc R . . D 1
C13 C 0.7150(6) -0.0874(5) 0.4700(4) 0.0522(18) Uani 1 1 d . . . . .
H13 H 0.6757 -0.0701 0.4336 0.063 Uiso 1 1 calc R . . . .
C7 C 0.6121(7) 0.1241(5) 0.6592(4) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.5742 0.0759 0.6621 0.069 Uiso 1 1 calc R . . . .
H7B H 0.6158 0.1542 0.6950 0.069 Uiso 1 1 calc R . . . .
C28 C 0.6933(8) 0.0938(6) 0.3768(3) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.6302 0.0773 0.3834 0.084 Uiso 1 1 calc R . . . .
C6AA C 0.4958(9) 0.5397(6) 0.2991(5) 0.073(3) Uani 1 1 d . . . . .
H6AA H 0.4815 0.5897 0.2776 0.087 Uiso 0.5 1 calc R . P A 1
C11 C 0.7709(5) -0.0688(4) 0.5718(4) 0.0481(18) Uani 1 1 d . . . . .
C26 C 0.8045(10) 0.1097(5) 0.3112(4) 0.074(3) Uani 1 1 d . . . . .
H26 H 0.8185 0.1029 0.2743 0.089 Uiso 1 1 calc R . . . .
C16 C 0.8286(6) -0.1356(5) 0.5756(4) 0.056(2) Uani 1 1 d . . . . .
H16 H 0.8676 -0.1523 0.6122 0.067 Uiso 1 1 calc R . . . .
C14 C 0.7710(7) -0.1542(6) 0.4711(4) 0.067(2) Uani 1 1 d . . . . .
H14 H 0.7697 -0.1820 0.4366 0.080 Uiso 1 1 calc R . . . .
C3 C 0.4968(7) 0.2378(5) 0.6143(4) 0.059(2) Uani 1 1 d . . . . .
H3 H 0.4911 0.2622 0.6490 0.071 Uiso 1 1 calc R . . . .
C32 C 0.6594(11) 0.4077(6) 0.4828(5) 0.088(3) Uani 1 1 d . . . . .
H32 H 0.6416 0.4608 0.4800 0.105 Uiso 1 1 calc R . . . .
C25 C 0.8763(8) 0.1411(7) 0.3553(4) 0.073(3) Uani 1 1 d . . . . .
H25 H 0.9387 0.1586 0.3483 0.088 Uiso 1 1 calc R . . . .
C21 C 1.0195(6) 0.0534(5) 0.5834(3) 0.0469(17) Uani 1 1 d . . . . .
H21 H 1.0554 0.0064 0.5830 0.056 Uiso 1 1 calc R . . . .
C34 C 0.6984(8) 0.2886(5) 0.4373(4) 0.066(2) Uani 1 1 d . . . . .
H34 H 0.7079 0.2623 0.4041 0.079 Uiso 1 1 calc R . . . .
C19 C 1.0094(6) 0.1809(6) 0.6228(4) 0.064(2) Uani 1 1 d . . . . .
H19 H 1.0382 0.2204 0.6493 0.077 Uiso 1 1 calc R . . . .
C10 C 0.7722(6) -0.0182(5) 0.6182(4) 0.0536(19) Uani 1 1 d . . . . .
H10 H 0.8098 -0.0309 0.6561 0.064 Uiso 1 1 calc R . . . .
C20 C 1.0610(6) 0.1123(6) 0.6231(4) 0.057(2) Uani 1 1 d . . . . .
H20 H 1.1245 0.1046 0.6500 0.069 Uiso 1 1 calc R . . . .
C4 C 0.4542(7) 0.2594(6) 0.5612(5) 0.066(2) Uani 1 1 d . . . . .
H4 H 0.4105 0.3027 0.5511 0.080 Uiso 1 1 calc R . . . .
C6 C 0.4554(7) 0.2195(7) 0.4594(5) 0.074(3) Uani 1 1 d . . . . .
H6A H 0.4758 0.2715 0.4505 0.112 Uiso 1 1 calc GR . . . .
H6B H 0.3815 0.2140 0.4453 0.112 Uiso 1 1 calc GR . . . .
H6C H 0.4897 0.1811 0.4405 0.112 Uiso 1 1 calc GR . . . .
C31 C 0.6715(7) 0.3688(5) 0.5356(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.6638 0.3958 0.5690 0.073 Uiso 1 1 calc R . . . .
C33 C 0.6737(12) 0.3676(7) 0.4339(5) 0.097(4) Uani 1 1 d . . . . .
H33 H 0.6667 0.3942 0.3983 0.117 Uiso 1 1 calc R . . . .
C15 C 0.8301(7) -0.1798(6) 0.5247(4) 0.067(2) Uani 1 1 d . . . . .
H15 H 0.8701 -0.2253 0.5272 0.081 Uiso 1 1 calc R . . . .
C27 C 0.7098(12) 0.0873(7) 0.3203(4) 0.101(5) Uani 1 1 d . . . . .
H27 H 0.6577 0.0682 0.2893 0.121 Uiso 1 1 calc R . . . .
C0AA C 0.8378(9) 0.3113(7) 0.2419(5) 0.084(3) Uani 1 1 d D . . . .
H0AA H 0.9012 0.2869 0.2658 0.100 Uiso 0.5 1 calc R . P B 1
H0AB H 0.8982 0.2877 0.2692 0.100 Uiso 0.5 1 calc R . P B 2
C39 C 0.0687(13) 0.4404(10) 0.5812(8) 0.118(5) Uani 1 1 d . . . . .
H39 H 0.0793 0.4968 0.5761 0.142 Uiso 0.5 1 calc R . P C 1
C38 C 0.1412(11) 0.3744(7) 0.3577(6) 0.091(3) Uani 1 1 d . . . . .
H38 H 0.1481 0.3280 0.3340 0.110 Uiso 1 1 calc R . . . .
Cl51 Cl 0.762(2) 0.3611(18) 0.2787(10) 0.132(13) Uani 0.250(14) 1 d D U . B 2
Cl48 Cl 0.5984(15) 0.5606(9) 0.3571(9) 0.109(6) Uani 0.5 1 d . . P A 1
Cl47 Cl 0.4166(10) 0.4967(8) 0.3422(6) 0.103(3) Uani 0.5 1 d . . P A 2
Cl7 Cl 0.6190(4) 0.7089(2) 0.7169(2) 0.1346(16) Uani 1 1 d . . . . .
Cl1 Cl 0.07749(14) 0.21248(11) 0.27212(8) 0.0511(4) Uani 1 1 d . . . . .
Cl0A Cl 0.6163(3) 0.8748(2) 0.68744(17) 0.0796(10) Uani 0.75 1 d . . P E 1
Cl1A Cl 0.5553(14) 0.8641(10) 0.6993(7) 0.113(5) Uani 0.25 1 d . . P E 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 P1 2.3066(15) . ?
Ru1 Cl2 2.4527(14) . ?
Ru1 Cl2 2.4964(14) 3_656 ?
Ru1 N12 2.144(6) . ?
Ru1 N9 2.015(6) . ?
Ru1 C1 2.041(7) . ?
P1 C23 1.844(6) . ?
P1 C17 1.844(6) . ?
P1 C29 1.850(7) . ?
Cl2 Ru1 2.4965(14) 3_656 ?
Cl50 C6AA 1.746(11) . ?
Cl54 C0AA 1.755(13) . ?
Cl49 C6AA 1.780(18) . ?
Cl52 C0AA 1.783(13) . ?
Cl8 C35 1.727(10) . ?
Cl46 C6AA 1.734(17) . ?
Cl53 C0AA 1.712(13) . ?
Cl44 C38 1.782(13) . ?
Cl45 C38 1.752(13) . ?
Cl40 C39 1.749(18) . ?
Cl42 C39 1.750(17) . ?
Cl43 C38 1.743(14) . ?
Cl41 C39 1.736(18) . ?
N12 C13 1.363(11) . ?
N12 C11 1.366(10) . ?
N9 C8 1.436(11) . ?
N9 C10 1.324(11) . ?
N2 C1 1.391(10) . ?
N2 C7 1.467(12) . ?
N2 C3 1.402(11) . ?
C23 C24 1.378(10) . ?
C23 C28 1.350(11) . ?
C22 H22 0.9300 . ?
C22 C17 1.378(10) . ?
C22 C21 1.390(10) . ?
C17 C18 1.377(10) . ?
C1 N5 1.308(11) . ?
C30 H30 0.9300 . ?
C30 C29 1.397(10) . ?
C30 C31 1.382(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.528(12) . ?
C29 C34 1.374(11) . ?
C18 H18 0.9300 . ?
C18 C19 1.412(11) . ?
N5 C4 1.416(11) . ?
N5 C6 1.393(13) . ?
C24 H24 0.9300 . ?
C24 C25 1.396(11) . ?
C35 H35 0.9800 . ?
C35 Cl7 1.726(11) . ?
C35 Cl0A 1.723(9) . ?
C35 Cl1A 1.873(16) . ?
C13 H13 0.9300 . ?
C13 C14 1.351(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.393(12) . ?
C6AA H6AA 0.9800 . ?
C6AA Cl48 1.71(2) . ?
C6AA Cl47 1.777(17) . ?
C11 C16 1.358(11) . ?
C11 C10 1.378(12) . ?
C26 H26 0.9300 . ?
C26 C25 1.332(16) . ?
C26 C27 1.376(17) . ?
C16 H16 0.9300 . ?
C16 C15 1.409(14) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.284(14) . ?
C32 H32 0.9300 . ?
C32 C31 1.373(14) . ?
C32 C33 1.381(16) . ?
C25 H25 0.9300 . ?
C21 H21 0.9300 . ?
C21 C20 1.384(12) . ?
C34 H34 0.9300 . ?
C34 C33 1.378(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.348(13) . ?
C10 H10 0.9300 . ?
C20 H20 0.9300 . ?
C4 H4 0.9300 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C31 H31 0.9300 . ?
C33 H33 0.9300 . ?
C15 H15 0.9300 . ?
C27 H27 0.9300 . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA Cl51 1.696(17) . ?
C39 H39 0.9800 . ?
C38 H38 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 Cl2 178.21(5) . 3_656 ?
P1 Ru1 Cl2 102.34(5) . . ?
Cl2 Ru1 Cl2 79.37(5) . 3_656 ?
N12 Ru1 P1 92.79(16) . . ?
N12 Ru1 Cl2 86.63(16) . 3_656 ?
N12 Ru1 Cl2 91.61(18) . . ?
N9 Ru1 P1 93.02(19) . . ?
N9 Ru1 Cl2 161.5(2) . . ?
N9 Ru1 Cl2 85.20(19) . 3_656 ?
N9 Ru1 N12 77.2(3) . . ?
N9 Ru1 C1 94.6(3) . . ?
C1 Ru1 P1 92.3(2) . . ?
C1 Ru1 Cl2 95.1(2) . . ?
C1 Ru1 Cl2 88.1(2) . 3_656 ?
C1 Ru1 N12 170.5(3) . . ?
C23 P1 Ru1 119.6(2) . . ?
C23 P1 C29 100.8(3) . . ?
C17 P1 Ru1 110.5(2) . . ?
C17 P1 C23 101.0(3) . . ?
C17 P1 C29 104.7(3) . . ?
C29 P1 Ru1 118.0(2) . . ?
Ru1 Cl2 Ru1 100.63(5) . 3_656 ?
C13 N12 Ru1 130.3(5) . . ?
C13 N12 C11 117.7(7) . . ?
C11 N12 Ru1 112.0(5) . . ?
C8 N9 Ru1 124.4(6) . . ?
C10 N9 Ru1 115.6(6) . . ?
C10 N9 C8 119.5(7) . . ?
C1 N2 C7 126.6(7) . . ?
C1 N2 C3 109.8(7) . . ?
C3 N2 C7 123.5(6) . . ?
C24 C23 P1 120.0(6) . . ?
C28 C23 P1 121.0(6) . . ?
C28 C23 C24 118.6(7) . . ?
C17 C22 H22 119.4 . . ?
C17 C22 C21 121.2(7) . . ?
C21 C22 H22 119.4 . . ?
C22 C17 P1 118.1(5) . . ?
C18 C17 P1 122.8(5) . . ?
C18 C17 C22 119.0(6) . . ?
N2 C1 Ru1 119.0(6) . . ?
N5 C1 Ru1 135.4(6) . . ?
N5 C1 N2 105.5(6) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C31 C30 C29 120.9(7) . . ?
N9 C8 H8A 109.7 . . ?
N9 C8 H8B 109.7 . . ?
N9 C8 C7 110.0(6) . . ?
H8A C8 H8B 108.2 . . ?
C7 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C30 C29 P1 120.1(5) . . ?
C34 C29 P1 121.4(6) . . ?
C34 C29 C30 118.5(7) . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(8) . . ?
C19 C18 H18 120.3 . . ?
C1 N5 C4 108.9(8) . . ?
C1 N5 C6 127.5(8) . . ?
C6 N5 C4 123.5(8) . . ?
C23 C24 H24 120.2 . . ?
C23 C24 C25 119.6(9) . . ?
C25 C24 H24 120.2 . . ?
Cl8 C35 H35 105.3 . . ?
Cl8 C35 Cl1A 98.1(8) . . ?
Cl7 C35 Cl8 112.2(6) . . ?
Cl7 C35 H35 105.3 . . ?
Cl7 C35 Cl1A 100.3(8) . . ?
Cl0A C35 Cl8 113.6(6) . . ?
Cl0A C35 H35 105.3 . . ?
Cl0A C35 Cl7 114.1(6) . . ?
N12 C13 H13 117.8 . . ?
C14 C13 N12 124.4(8) . . ?
C14 C13 H13 117.8 . . ?
N2 C7 C8 114.3(7) . . ?
N2 C7 H7A 108.7 . . ?
N2 C7 H7B 108.7 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C23 C28 H28 119.1 . . ?
C23 C28 C27 121.8(9) . . ?
C27 C28 H28 119.1 . . ?
Cl50 C6AA H6AA 104.2 . . ?
Cl46 C6AA Cl50 108.2(7) . . ?
Cl46 C6AA H6AA 104.2 . . ?
Cl48 C6AA Cl50 119.0(8) . . ?
Cl48 C6AA Cl46 115.4(10) . . ?
Cl48 C6AA H6AA 104.2 . . ?
Cl47 C6AA Cl49 108.1(8) . . ?
N12 C11 C10 114.7(7) . . ?
C16 C11 N12 120.5(8) . . ?
C16 C11 C10 124.7(8) . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(8) . . ?
C27 C26 H26 120.0 . . ?
C11 C16 H16 119.6 . . ?
C11 C16 C15 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(9) . . ?
C15 C14 H14 120.9 . . ?
N2 C3 H3 127.3 . . ?
C4 C3 N2 105.5(7) . . ?
C4 C3 H3 127.3 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.7(9) . . ?
C33 C32 H32 120.1 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.2(9) . . ?
C26 C25 H25 119.4 . . ?
C22 C21 H21 120.3 . . ?
C20 C21 C22 119.3(7) . . ?
C20 C21 H21 120.3 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.5(8) . . ?
C33 C34 H34 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.9(8) . . ?
C20 C19 H19 119.6 . . ?
N9 C10 C11 119.2(7) . . ?
N9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0(7) . . ?
C19 C20 H20 120.0 . . ?
N5 C4 H4 124.9 . . ?
C3 C4 N5 110.3(9) . . ?
C3 C4 H4 124.9 . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(8) . . ?
C32 C31 H31 120.2 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(9) . . ?
C34 C33 H33 119.7 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.5(9) . . ?
C14 C15 H15 120.8 . . ?
C28 C27 H27 120.6 . . ?
C26 C27 C28 118.8(10) . . ?
C26 C27 H27 120.6 . . ?
Cl54 C0AA Cl52 107.6(8) . . ?
Cl54 C0AA H0AA 108.3 . . ?
Cl54 C0AA H0AB 111.2 . . ?
Cl52 C0AA H0AA 108.3 . . ?
Cl53 C0AA Cl54 109.8(6) . . ?
Cl53 C0AA Cl52 114.3(7) . . ?
Cl53 C0AA H0AA 108.3 . . ?
Cl53 C0AA H0AB 111.2 . . ?
Cl51 C0AA Cl54 117.4(14) . . ?
Cl51 C0AA Cl53 94.9(12) . . ?
Cl51 C0AA H0AB 111.2 . . ?
Cl40 C39 Cl42 108.9(10) . . ?
Cl40 C39 H39 110.2 . . ?
Cl42 C39 H39 110.2 . . ?
Cl41 C39 Cl40 107.8(8) . . ?
Cl41 C39 Cl42 109.4(11) . . ?
Cl41 C39 H39 110.2 . . ?
Cl44 C38 H38 108.7 . . ?
Cl45 C38 Cl44 110.0(7) . . ?
Cl45 C38 H38 108.7 . . ?
Cl43 C38 Cl44 110.3(7) . . ?
Cl43 C38 Cl45 110.3(7) . . ?
Cl43 C38 H38 108.7 . . ?

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
Ru1 P1 C23 C24 -154.3(5) . . . . ?
Ru1 P1 C23 C28 33.0(8) . . . . ?
Ru1 P1 C17 C22 69.2(5) . . . . ?
Ru1 P1 C17 C18 -107.3(6) . . . . ?
Ru1 P1 C29 C30 55.7(6) . . . . ?
Ru1 P1 C29 C34 -122.9(7) . . . . ?
Ru1 N12 C13 C14 -176.8(6) . . . . ?
Ru1 N12 C11 C16 177.2(5) . . . . ?
Ru1 N12 C11 C10 -7.8(8) . . . . ?
Ru1 N9 C8 C7 44.0(9) . . . . ?
Ru1 N9 C10 C11 9.3(9) . . . . ?
Ru1 C1 N5 C4 -177.1(6) . . . . ?
Ru1 C1 N5 C6 -1.2(14) . . . . ?
P1 C23 C24 C25 -174.0(6) . . . . ?
P1 C23 C28 C27 173.3(10) . . . . ?
P1 C17 C18 C19 174.5(7) . . . . ?
P1 C29 C34 C33 178.1(10) . . . . ?
N12 C13 C14 C15 -0.5(13) . . . . ?
N12 C11 C16 C15 0.7(11) . . . . ?
N12 C11 C10 N9 -0.5(10) . . . . ?
N9 C8 C7 N2 -66.7(9) . . . . ?
N2 C1 N5 C4 -0.4(9) . . . . ?
N2 C1 N5 C6 175.5(8) . . . . ?
N2 C3 C4 N5 -1.1(10) . . . . ?
C23 P1 C17 C22 -58.4(6) . . . . ?
C23 P1 C17 C18 125.1(6) . . . . ?
C23 P1 C29 C30 -172.1(6) . . . . ?
C23 P1 C29 C34 9.3(8) . . . . ?
C23 C24 C25 C26 -0.8(14) . . . . ?
C23 C28 C27 C26 1.9(19) . . . . ?
C22 C17 C18 C19 -1.9(12) . . . . ?
C22 C21 C20 C19 -1.2(12) . . . . ?
C17 P1 C23 C24 -32.9(6) . . . . ?
C17 P1 C23 C28 154.4(7) . . . . ?
C17 P1 C29 C30 -67.6(6) . . . . ?
C17 P1 C29 C34 113.8(7) . . . . ?
C17 C22 C21 C20 0.0(10) . . . . ?
C17 C18 C19 C20 0.8(14) . . . . ?
C1 N2 C7 C8 48.6(11) . . . . ?
C1 N2 C3 C4 0.9(10) . . . . ?
C1 N5 C4 C3 1.0(10) . . . . ?
C30 C29 C34 C33 -0.6(16) . . . . ?
C8 N9 C10 C11 -178.3(7) . . . . ?
C29 P1 C23 C24 74.6(6) . . . . ?
C29 P1 C23 C28 -98.1(7) . . . . ?
C29 P1 C17 C22 -162.9(5) . . . . ?
C29 P1 C17 C18 20.7(7) . . . . ?
C29 C30 C31 C32 1.2(14) . . . . ?
C29 C34 C33 C32 0(2) . . . . ?
C18 C19 C20 C21 0.8(14) . . . . ?
C24 C23 C28 C27 0.5(16) . . . . ?
C13 N12 C11 C16 -0.7(10) . . . . ?
C13 N12 C11 C10 174.2(7) . . . . ?
C13 C14 C15 C16 0.5(13) . . . . ?
C7 N2 C1 Ru1 -4.3(10) . . . . ?
C7 N2 C1 N5 178.3(7) . . . . ?
C7 N2 C3 C4 -177.8(8) . . . . ?
C28 C23 C24 C25 -1.1(12) . . . . ?
C11 N12 C13 C14 0.7(11) . . . . ?
C11 C16 C15 C14 -0.6(13) . . . . ?
C16 C11 C10 N9 174.3(7) . . . . ?
C3 N2 C1 Ru1 177.1(5) . . . . ?
C3 N2 C1 N5 -0.3(8) . . . . ?
C3 N2 C7 C8 -133.0(8) . . . . ?
C25 C26 C27 C28 -3.8(18) . . . . ?
C21 C22 C17 P1 -175.0(5) . . . . ?
C21 C22 C17 C18 1.6(10) . . . . ?
C10 N9 C8 C7 -127.6(8) . . . . ?
C10 C11 C16 C15 -173.7(8) . . . . ?
C6 N5 C4 C3 -175.1(9) . . . . ?
C31 C30 C29 P1 -178.7(6) . . . . ?
C31 C30 C29 C34 -0.1(12) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C33 C32 C31 C30 -1.7(19) . . . . ?
C27 C26 C25 C24 3.2(16) . . . . ?

_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_str1610
_database_code_depnum_ccdc_archive 'CCDC 1060998'
_audit_update_record             
;
2015-04-22 deposited with the CCDC.
2015-06-01 downloaded from the CCDC.
;
_audit_creation_date             2015-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H29 N4 O3 P Ru, 2(H2 O), C H2 Cl2'
_chemical_formula_sum            'C32 H35 Cl2 N4 O5 P Ru'
_chemical_formula_weight         758.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C31 H31 Cl2 N4 P Ru'
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'
Cl Cl 0.3639 0.7018 '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'
Ru Ru 0.0552 3.2960 '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                   18.2792(3)
_cell_length_b                   11.74106(11)
_cell_length_c                   17.1049(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.3893(18)
_cell_angle_gamma                90
_cell_volume                     3259.49(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14665
_cell_measurement_temperature    199.95(10)
_cell_measurement_theta_max      69.5530
_cell_measurement_theta_min      4.6190
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.255
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70936
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.2109
_exptl_crystal_size_mid          0.0957
_exptl_crystal_size_min          0.0355
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27673
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.660
_diffrn_reflns_theta_min         4.648
_diffrn_ambient_temperature      199.95(10)
_diffrn_detector_area_resol_mean 20.8101
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -113.00  -87.80   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307 -139.0000  154.0000 36

#__ type_ start__ end____ width___ exp.time_
  2 omega -116.00  -79.60   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307 -130.0000  -30.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega -129.00  -35.90   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  178.0000   60.0000 133

#__ type_ start__ end____ width___ exp.time_
  4 omega   13.00   40.30   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307   38.0000   30.0000 39

#__ type_ start__ end____ width___ exp.time_
  5 omega  -19.00   46.10   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307   19.0000  -90.0000 93

#__ type_ start__ end____ width___ exp.time_
  6 omega  140.00  167.30   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  111.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  7 omega  100.00  127.30   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  111.0000   60.0000 39

#__ type_ start__ end____ width___ exp.time_
  8 omega   75.00  177.20   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   45.0000  150.0000 146

#__ type_ start__ end____ width___ exp.time_
  9 omega  101.00  126.90   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  111.0000 -150.0000 37

#__ type_ start__ end____ width___ exp.time_
 10 omega   21.00   57.40   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  -30.0000  -90.0000 52

#__ type_ start__ end____ width___ exp.time_
 11 omega   22.00  107.40   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  -77.0000   30.0000 122

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00   51.00   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  -30.0000 -120.0000 40

#__ type_ start__ end____ width___ exp.time_
 13 omega   21.00   90.30   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  -30.0000 -180.0000 99

#__ type_ start__ end____ width___ exp.time_
 14 omega   59.00   84.90   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686  178.0000  -30.0000 37

#__ type_ start__ end____ width___ exp.time_
 15 omega -122.00   -3.00   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -77.0000  150.0000 170

#__ type_ start__ end____ width___ exp.time_
 16 omega -116.00   -6.10   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -56.0000   25.0000 157

#__ type_ start__ end____ width___ exp.time_
 17 omega -116.00   -6.10   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.7307  -57.0000  -90.0000 157

#__ type_ start__ end____ width___ exp.time_
 18 omega   55.00  127.80   0.7000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       37.7307 -178.0000  120.0000 104

#__ type_ start__ end____ width___ exp.time_
 19 omega   71.00  176.70   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   45.0000 -120.0000 151

#__ type_ start__ end____ width___ exp.time_
 20 omega   66.00  178.00   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   77.0000    0.0000 160

#__ type_ start__ end____ width___ exp.time_
 21 omega   66.00  178.00   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   77.0000  -60.0000 160

#__ type_ start__ end____ width___ exp.time_
 22 omega   20.00  114.50   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686 -111.0000 -180.0000 135

#__ type_ start__ end____ width___ exp.time_
 23 omega   66.00  168.20   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   77.0000 -180.0000 146

#__ type_ start__ end____ width___ exp.time_
 24 omega   71.00  176.70   0.7000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      101.8686   45.0000   90.0000 151
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0945647000
_diffrn_orient_matrix_UB_12      0.0101836000
_diffrn_orient_matrix_UB_13      0.0499228000
_diffrn_orient_matrix_UB_21      0.0075937000
_diffrn_orient_matrix_UB_22      -0.0872613000
_diffrn_orient_matrix_UB_23      -0.0631341000
_diffrn_orient_matrix_UB_31      -0.0030841000
_diffrn_orient_matrix_UB_32      0.0974006000
_diffrn_orient_matrix_UB_33      -0.0618011000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5441
_reflns_number_total             6075
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.011
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+4.5626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0963
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5C,H5D), O4(H4A,H4B)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C7(H7A,H7B), C5(H5A,H5B)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C28(H28), C15(H15), C34(H34), C13(H13), C33(H33), C32(H32),
 C22(H22), C14(H14), C30(H30), C18(H18), C16(H16), C27(H27), C20(H20), C21(H21),
  C19(H19), C31(H31), C24(H24), C26(H26), C3(H3), C25(H25), C4(H4)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.31613(2) 0.62925(2) 0.03567(2) 0.02208(9) Uani 1 1 d . . . . .
P1 P 0.18925(4) 0.58343(6) 0.02088(5) 0.02446(16) Uani 1 1 d . . . . .
O2 O 0.30574(13) 0.80207(17) -0.00641(15) 0.0285(5) Uani 1 1 d . . . . .
O1 O 0.42317(13) 0.71039(18) 0.04222(15) 0.0306(5) Uani 1 1 d . . . . .
N9 N 0.36535(16) 0.4828(2) 0.09698(18) 0.0296(6) Uani 1 1 d . . . . .
O3 O 0.41841(16) 0.8964(2) 0.00943(19) 0.0441(6) Uani 1 1 d . . . . .
N12 N 0.36562(15) 0.6775(2) 0.16993(17) 0.0293(6) Uani 1 1 d . . . . .
C1 C 0.29257(19) 0.5655(3) -0.0824(2) 0.0282(6) Uani 1 1 d . . . . .
N5 N 0.24321(18) 0.5999(2) -0.16667(18) 0.0344(6) Uani 1 1 d . . . . .
N2 N 0.32960(18) 0.4695(2) -0.09277(19) 0.0337(6) Uani 1 1 d . . . . .
C29 C 0.13293(18) 0.6998(3) 0.0415(2) 0.0286(6) Uani 1 1 d . . . . .
C23 C 0.11052(19) 0.5271(3) -0.0853(2) 0.0292(6) Uani 1 1 d . . . . .
C10 C 0.4074(2) 0.4859(3) 0.1824(2) 0.0355(7) Uani 1 1 d . . . . .
H10 H 0.4351 0.4219 0.2143 0.043 Uiso 1 1 calc R . . . .
C8 C 0.3640(2) 0.3780(3) 0.0506(2) 0.0360(7) Uani 1 1 d . . . . .
H8A H 0.3089 0.3461 0.0241 0.043 Uiso 1 1 calc R . . . .
H8B H 0.4012 0.3229 0.0921 0.043 Uiso 1 1 calc R . . . .
C11 C 0.4096(2) 0.5916(3) 0.2257(2) 0.0336(7) Uani 1 1 d . . . . .
C28 C 0.1294(2) 0.4339(3) -0.1235(2) 0.0345(7) Uani 1 1 d . . . . .
H28 H 0.1807 0.3991 -0.0936 0.041 Uiso 1 1 calc R . . . .
C15 C 0.4479(2) 0.7123(4) 0.3509(2) 0.0464(9) Uani 1 1 d . . . . .
H15 H 0.4741 0.7240 0.4115 0.056 Uiso 1 1 calc R . . . .
C34 C 0.0733(2) 0.6784(3) 0.0694(2) 0.0343(7) Uani 1 1 d . . . . .
H34 H 0.0619 0.6038 0.0785 0.041 Uiso 1 1 calc R . . . .
C17 C 0.19241(18) 0.4792(3) 0.1026(2) 0.0295(7) Uani 1 1 d . . . . .
C13 C 0.3651(2) 0.7798(3) 0.2047(2) 0.0364(7) Uani 1 1 d . . . . .
H13 H 0.3368 0.8394 0.1671 0.044 Uiso 1 1 calc R . . . .
C33 C 0.0311(2) 0.7672(3) 0.0834(2) 0.0397(8) Uani 1 1 d . . . . .
H33 H -0.0084 0.7521 0.1019 0.048 Uiso 1 1 calc R . . . .
C32 C 0.0474(2) 0.8777(3) 0.0702(3) 0.0422(8) Uani 1 1 d . . . . .
H32 H 0.0194 0.9373 0.0804 0.051 Uiso 1 1 calc R . . . .
C22 C 0.1655(3) 0.3676(3) 0.0836(3) 0.0416(8) Uani 1 1 d . . . . .
H22 H 0.1406 0.3424 0.0256 0.050 Uiso 1 1 calc R . . . .
C35 C 0.3835(2) 0.8067(3) 0.0144(2) 0.0295(7) Uani 1 1 d . . . . .
C14 C 0.4050(2) 0.7997(4) 0.2943(2) 0.0434(9) Uani 1 1 d . . . . .
H14 H 0.4030 0.8714 0.3164 0.052 Uiso 1 1 calc R . . . .
C30 C 0.1487(2) 0.8116(3) 0.0275(2) 0.0340(7) Uani 1 1 d . . . . .
H30 H 0.1880 0.8272 0.0087 0.041 Uiso 1 1 calc R . . . .
C18 C 0.2294(2) 0.5144(3) 0.1906(2) 0.0385(8) Uani 1 1 d . . . . .
H18 H 0.2473 0.5892 0.2044 0.046 Uiso 1 1 calc R . . . .
C16 C 0.4514(2) 0.6071(4) 0.3162(2) 0.0415(8) Uani 1 1 d . . . . .
H16 H 0.4812 0.5477 0.3530 0.050 Uiso 1 1 calc R . . . .
C27 C 0.0731(2) 0.3923(3) -0.2052(2) 0.0424(8) Uani 1 1 d . . . . .
H27 H 0.0865 0.3295 -0.2293 0.051 Uiso 1 1 calc R . . . .
C20 C 0.2133(3) 0.3290(4) 0.2373(3) 0.0557(12) Uani 1 1 d . . . . .
H20 H 0.2210 0.2782 0.2822 0.067 Uiso 1 1 calc R . . . .
C6 C 0.1896(2) 0.6984(3) -0.1916(2) 0.0437(9) Uani 1 1 d . . . . .
H6A H 0.1338 0.6742 -0.2103 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.1931 0.7376 -0.2390 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.2063 0.7486 -0.1420 0.066 Uiso 1 1 calc GR . . . .
C21 C 0.1756(3) 0.2931(3) 0.1513(3) 0.0566(12) Uani 1 1 d . . . . .
H21 H 0.1567 0.2186 0.1381 0.068 Uiso 1 1 calc R . . . .
C7 C 0.3898(2) 0.4012(3) -0.0201(3) 0.0395(8) Uani 1 1 d . . . . .
H7A H 0.4423 0.4408 0.0059 0.047 Uiso 1 1 calc R . . . .
H7B H 0.3976 0.3292 -0.0431 0.047 Uiso 1 1 calc R . . . .
C19 C 0.2397(2) 0.4397(4) 0.2572(3) 0.0486(10) Uani 1 1 d . . . . .
H19 H 0.2643 0.4643 0.3154 0.058 Uiso 1 1 calc R . . . .
C31 C 0.1055(2) 0.9004(3) 0.0416(3) 0.0420(8) Uani 1 1 d . . . . .
H31 H 0.1159 0.9752 0.0318 0.050 Uiso 1 1 calc R . . . .
C24 C 0.0332(2) 0.5771(3) -0.1321(2) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.0188 0.6387 -0.1080 0.046 Uiso 1 1 calc R . . . .
C26 C -0.0027(2) 0.4441(4) -0.2507(3) 0.0485(10) Uani 1 1 d . . . . .
H26 H -0.0404 0.4172 -0.3058 0.058 Uiso 1 1 calc R . . . .
C3 C 0.3035(3) 0.4454(3) -0.1812(3) 0.0428(8) Uani 1 1 d . . . . .
H3 H 0.3204 0.3849 -0.2040 0.051 Uiso 1 1 calc R . . . .
C25 C -0.0222(2) 0.5365(4) -0.2138(3) 0.0476(9) Uani 1 1 d . . . . .
H25 H -0.0732 0.5717 -0.2443 0.057 Uiso 1 1 calc R . . . .
C4 C 0.2495(3) 0.5259(3) -0.2267(3) 0.0430(8) Uani 1 1 d . . . . .
H4 H 0.2210 0.5316 -0.2878 0.052 Uiso 1 1 calc R . . . .
O5 O 0.58202(16) 0.8881(2) 0.05818(19) 0.0442(6) Uani 1 1 d . . . . .
H5C H 0.5309 0.8839 0.0435 0.066 Uiso 1 1 d G . . . .
H5D H 0.5939 0.9555 0.0499 0.066 Uiso 1 1 d G . . . .
C5 C 0.2800(3) 1.0738(4) 0.0044(3) 0.0529(10) Uani 1 1 d . . . . .
H5A H 0.2792 0.9928 -0.0070 0.064 Uiso 1 1 calc R . . . .
H5B H 0.3176 1.1096 -0.0137 0.064 Uiso 1 1 calc R . . . .
Cl1 Cl 0.18011(8) 1.13008(10) -0.05847(8) 0.0632(3) Uani 1 1 d . . . . .
Cl2 Cl 0.31583(8) 1.09531(12) 0.11683(8) 0.0679(3) Uani 1 1 d . . . . .
O4 O 0.57333(19) 0.7539(3) 0.19664(18) 0.0522(7) Uani 1 1 d . . . . .
H4A H 0.5280 0.7285 0.1565 0.078 Uiso 1 1 d G . . . .
H4B H 0.5929 0.8031 0.1749 0.078 Uiso 1 1 d G . . . .


_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 P1 2.2789(7) . ?
Ru1 O2 2.132(2) . ?
Ru1 O1 2.132(2) . ?
Ru1 N9 1.999(3) . ?
Ru1 N12 2.122(3) . ?
Ru1 C1 2.006(3) . ?
Ru1 C35 2.531(3) . ?
P1 C29 1.840(3) . ?
P1 C23 1.845(3) . ?
P1 C17 1.838(3) . ?
O2 C35 1.298(4) . ?
O1 C35 1.309(4) . ?
N9 C10 1.301(4) . ?
N9 C8 1.458(4) . ?
O3 C35 1.254(4) . ?
N12 C11 1.367(4) . ?
N12 C13 1.342(5) . ?
C1 N5 1.363(4) . ?
C1 N2 1.367(4) . ?
N5 C6 1.447(5) . ?
N5 C4 1.391(5) . ?
N2 C7 1.463(5) . ?
N2 C3 1.389(5) . ?
C29 C34 1.400(5) . ?
C29 C30 1.388(5) . ?
C23 C28 1.396(5) . ?
C23 C24 1.393(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.436(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.512(5) . ?
C11 C16 1.388(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.389(5) . ?
C15 H15 0.9300 . ?
C15 C14 1.380(6) . ?
C15 C16 1.385(6) . ?
C34 H34 0.9300 . ?
C34 C33 1.381(5) . ?
C17 C22 1.384(5) . ?
C17 C18 1.399(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.381(5) . ?
C33 H33 0.9300 . ?
C33 C32 1.373(6) . ?
C32 H32 0.9300 . ?
C32 C31 1.384(6) . ?
C22 H22 0.9300 . ?
C22 C21 1.393(5) . ?
C14 H14 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.394(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.380(5) . ?
C16 H16 0.9300 . ?
C27 H27 0.9300 . ?
C27 C26 1.380(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(7) . ?
C20 C19 1.374(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C21 H21 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C19 H19 0.9300 . ?
C31 H31 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C26 H26 0.9300 . ?
C26 C25 1.382(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.329(6) . ?
C25 H25 0.9300 . ?
C4 H4 0.9300 . ?
O5 H5C 0.8499 . ?
O5 H5D 0.8503 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 Cl1 1.767(5) . ?
C5 Cl2 1.741(5) . ?
O4 H4A 0.8499 . ?
O4 H4B 0.8500 . ?

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 C35 135.74(7) . . ?
O2 Ru1 P1 105.02(6) . . ?
O2 Ru1 O1 61.94(8) . . ?
O2 Ru1 C35 30.84(9) . . ?
O1 Ru1 P1 166.84(6) . . ?
O1 Ru1 C35 31.14(9) . . ?
N9 Ru1 P1 92.56(8) . . ?
N9 Ru1 O2 160.77(9) . . ?
N9 Ru1 O1 100.14(9) . . ?
N9 Ru1 N12 78.29(11) . . ?
N9 Ru1 C1 92.49(12) . . ?
N9 Ru1 C35 130.71(10) . . ?
N12 Ru1 P1 95.08(7) . . ?
N12 Ru1 O2 92.21(10) . . ?
N12 Ru1 O1 84.25(9) . . ?
N12 Ru1 C35 86.69(10) . . ?
C1 Ru1 P1 93.67(9) . . ?
C1 Ru1 O2 94.06(11) . . ?
C1 Ru1 O1 89.22(11) . . ?
C1 Ru1 N12 167.55(12) . . ?
C1 Ru1 C35 93.20(11) . . ?
C29 P1 Ru1 115.72(10) . . ?
C29 P1 C23 101.71(14) . . ?
C23 P1 Ru1 119.15(10) . . ?
C17 P1 Ru1 113.47(10) . . ?
C17 P1 C29 100.00(15) . . ?
C17 P1 C23 104.32(15) . . ?
C35 O2 Ru1 91.80(17) . . ?
C35 O1 Ru1 91.48(17) . . ?
C10 N9 Ru1 117.1(2) . . ?
C10 N9 C8 119.2(3) . . ?
C8 N9 Ru1 123.3(2) . . ?
C11 N12 Ru1 112.2(2) . . ?
C13 N12 Ru1 129.2(2) . . ?
C13 N12 C11 118.3(3) . . ?
N5 C1 Ru1 133.2(2) . . ?
N5 C1 N2 103.5(3) . . ?
N2 C1 Ru1 123.2(2) . . ?
C1 N5 C6 125.3(3) . . ?
C1 N5 C4 110.9(3) . . ?
C4 N5 C6 123.8(3) . . ?
C1 N2 C7 124.4(3) . . ?
C1 N2 C3 111.4(3) . . ?
C3 N2 C7 124.1(3) . . ?
C34 C29 P1 121.6(3) . . ?
C30 C29 P1 119.4(2) . . ?
C30 C29 C34 119.0(3) . . ?
C28 C23 P1 119.5(2) . . ?
C24 C23 P1 122.7(3) . . ?
C24 C23 C28 117.7(3) . . ?
N9 C10 H10 121.2 . . ?
N9 C10 C11 117.7(3) . . ?
C11 C10 H10 121.2 . . ?
N9 C8 H8A 109.6 . . ?
N9 C8 H8B 109.6 . . ?
N9 C8 C7 110.5(3) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
N12 C11 C10 114.2(3) . . ?
N12 C11 C16 121.8(3) . . ?
C16 C11 C10 124.0(3) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.2(3) . . ?
C27 C28 H28 119.4 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.5(3) . . ?
C33 C34 H34 119.7 . . ?
C22 C17 P1 124.6(3) . . ?
C22 C17 C18 118.4(3) . . ?
C18 C17 P1 116.9(3) . . ?
N12 C13 H13 118.8 . . ?
N12 C13 C14 122.3(3) . . ?
C14 C13 H13 118.8 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C33 C32 H32 120.0 . . ?
C33 C32 C31 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
O2 C35 Ru1 57.35(14) . . ?
O2 C35 O1 114.6(3) . . ?
O1 C35 Ru1 57.37(14) . . ?
O3 C35 Ru1 176.0(3) . . ?
O3 C35 O2 123.0(3) . . ?
O3 C35 O1 122.4(3) . . ?
C15 C14 C13 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 119.9(3) . . ?
C31 C30 H30 120.0 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 C28 120.0(4) . . ?
C26 C27 H27 120.0 . . ?
C21 C20 H20 119.9 . . ?
C21 C20 C19 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
N5 C6 H6A 109.5 . . ?
N5 C6 H6B 109.5 . . ?
N5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C22 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C20 C21 H21 119.8 . . ?
N2 C7 C8 112.9(3) . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C32 C31 C30 120.3(3) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 121.0(4) . . ?
C25 C24 H24 119.5 . . ?
C27 C26 H26 120.3 . . ?
C27 C26 C25 119.4(3) . . ?
C25 C26 H26 120.3 . . ?
N2 C3 H3 126.7 . . ?
C4 C3 N2 106.5(3) . . ?
C4 C3 H3 126.7 . . ?
C24 C25 C26 120.7(4) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N5 C4 H4 126.2 . . ?
C3 C4 N5 107.6(3) . . ?
C3 C4 H4 126.2 . . ?
H5C O5 H5D 109.5 . . ?
H5A C5 H5B 107.9 . . ?
Cl1 C5 H5A 109.2 . . ?
Cl1 C5 H5B 109.2 . . ?
Cl2 C5 H5A 109.2 . . ?
Cl2 C5 H5B 109.2 . . ?
Cl2 C5 Cl1 112.1(2) . . ?
H4A O4 H4B 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
Ru1 P1 C29 C34 -154.1(2) . . . . ?
Ru1 P1 C29 C30 27.2(3) . . . . ?
Ru1 P1 C23 C28 52.7(3) . . . . ?
Ru1 P1 C23 C24 -124.2(3) . . . . ?
Ru1 P1 C17 C22 -109.9(3) . . . . ?
Ru1 P1 C17 C18 66.0(3) . . . . ?
Ru1 O2 C35 O1 3.9(3) . . . . ?
Ru1 O2 C35 O3 -175.2(3) . . . . ?
Ru1 O1 C35 O2 -3.9(3) . . . . ?
Ru1 O1 C35 O3 175.2(3) . . . . ?
Ru1 N9 C10 C11 4.6(4) . . . . ?
Ru1 N9 C8 C7 46.8(4) . . . . ?
Ru1 N12 C11 C10 -4.7(3) . . . . ?
Ru1 N12 C11 C16 176.2(3) . . . . ?
Ru1 N12 C13 C14 -175.6(3) . . . . ?
Ru1 C1 N5 C6 -2.3(5) . . . . ?
Ru1 C1 N5 C4 179.1(3) . . . . ?
Ru1 C1 N2 C7 0.6(4) . . . . ?
Ru1 C1 N2 C3 -178.8(2) . . . . ?
P1 C29 C34 C33 -179.2(3) . . . . ?
P1 C29 C30 C31 179.1(3) . . . . ?
P1 C23 C28 C27 -177.1(3) . . . . ?
P1 C23 C24 C25 176.1(3) . . . . ?
P1 C17 C22 C21 175.7(3) . . . . ?
P1 C17 C18 C19 -175.6(3) . . . . ?
N9 C10 C11 N12 0.4(4) . . . . ?
N9 C10 C11 C16 179.4(3) . . . . ?
N9 C8 C7 N2 -68.3(4) . . . . ?
N12 C11 C16 C15 0.3(5) . . . . ?
N12 C13 C14 C15 0.6(5) . . . . ?
C1 N5 C4 C3 -0.9(4) . . . . ?
C1 N2 C7 C8 45.8(4) . . . . ?
C1 N2 C3 C4 -0.4(4) . . . . ?
N5 C1 N2 C7 179.2(3) . . . . ?
N5 C1 N2 C3 -0.2(4) . . . . ?
N2 C1 N5 C6 179.2(3) . . . . ?
N2 C1 N5 C4 0.6(4) . . . . ?
N2 C3 C4 N5 0.8(4) . . . . ?
C29 P1 C23 C28 -178.8(3) . . . . ?
C29 P1 C23 C24 4.4(3) . . . . ?
C29 P1 C17 C22 126.2(3) . . . . ?
C29 P1 C17 C18 -57.8(3) . . . . ?
C29 C34 C33 C32 -0.1(5) . . . . ?
C29 C30 C31 C32 0.5(6) . . . . ?
C23 P1 C29 C34 75.3(3) . . . . ?
C23 P1 C29 C30 -103.5(3) . . . . ?
C23 P1 C17 C22 21.3(3) . . . . ?
C23 P1 C17 C18 -162.7(2) . . . . ?
C23 C28 C27 C26 0.9(6) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C10 N9 C8 C7 -126.1(3) . . . . ?
C10 C11 C16 C15 -178.7(3) . . . . ?
C8 N9 C10 C11 178.0(3) . . . . ?
C11 N12 C13 C14 -2.1(5) . . . . ?
C28 C23 C24 C25 -0.7(5) . . . . ?
C28 C27 C26 C25 -0.8(6) . . . . ?
C34 C29 C30 C31 0.3(5) . . . . ?
C34 C33 C32 C31 0.8(6) . . . . ?
C17 P1 C29 C34 -31.8(3) . . . . ?
C17 P1 C29 C30 149.4(3) . . . . ?
C17 P1 C23 C28 -75.1(3) . . . . ?
C17 P1 C23 C24 108.0(3) . . . . ?
C17 C22 C21 C20 -0.9(6) . . . . ?
C17 C18 C19 C20 0.0(5) . . . . ?
C13 N12 C11 C10 -179.3(3) . . . . ?
C13 N12 C11 C16 1.7(5) . . . . ?
C33 C32 C31 C30 -1.0(6) . . . . ?
C22 C17 C18 C19 0.7(5) . . . . ?
C14 C15 C16 C11 -1.9(5) . . . . ?
C30 C29 C34 C33 -0.5(5) . . . . ?
C18 C17 C22 C21 -0.2(5) . . . . ?
C16 C15 C14 C13 1.4(5) . . . . ?
C27 C26 C25 C24 -0.1(6) . . . . ?
C6 N5 C4 C3 -179.5(3) . . . . ?
C21 C20 C19 C18 -1.1(6) . . . . ?
C7 N2 C3 C4 -179.8(3) . . . . ?
C19 C20 C21 C22 1.5(6) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
C3 N2 C7 C8 -134.9(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2 -8 0 0.0540 1.9955 -8.0053 0.0011 0.1072 0.7136 -0.7859
-7 1 11 0.0971 -7.0028 1.0040 10.9967 -0.1030 -0.8351 -0.5602
-2 8 0 0.0399 -1.9955 8.0053 -0.0011 -0.1072 -0.7136 0.7859
7 0 -11 0.0998 7.0032 -0.0035 -10.9968 0.1132 0.7478 0.6577
11 0 0 0.0289 10.9956 -0.0049 0.0002 1.0398 0.0839 -0.0344
-11 0 0 0.0066 -10.9956 0.0049 -0.0002 -1.0398 -0.0839 0.0344
6 6 0 0.0392 6.0004 6.0006 -0.0007 0.6285 -0.4780 0.5660
-6 -6 0 0.0392 -6.0004 -6.0006 0.0007 -0.6285 0.4780 -0.5660
2 1 9 0.0920 1.9947 0.9999 8.9974 0.6480 -0.6401 -0.4648

_olex2_submission_special_instructions 'No special instructions were received'

