# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_020215a_malili
_database_code_depnum_ccdc_archive 'CCDC 1445333'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             
;
'Wed Feb 04 10:05:28 2015'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        'PPA-Ru(II) 5'
_chemical_formula_moiety         'C18 H23 Cl2 N O2 Ru'
_chemical_formula_sum            'C18 H23 Cl2 N O2 Ru'
_chemical_formula_weight         457.34
_chemical_melting_point          ?
_chemical_oxdiff_formula         ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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'

_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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.7506(3)
_cell_length_b                   7.06591(11)
_cell_length_c                   19.8176(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 109.476(2)
_cell_angle_gamma                90.0
_cell_volume                     1815.31(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3596
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      71.5707
_cell_measurement_theta_min      3.4064
_cell_oxdiff_angle_alpha         90.022(4)
_cell_oxdiff_angle_beta          109.479(5)
_cell_oxdiff_angle_gamma         89.988(4)
_cell_oxdiff_length_a            13.7486(7)
_cell_oxdiff_length_b            7.0678(3)
_cell_oxdiff_length_c            19.8155(11)
_cell_oxdiff_measurement_reflns_used 3596
_cell_oxdiff_volume              1815.31(15)
_exptl_absorpt_coefficient_mu    9.782
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33577
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6890
_diffrn_reflns_theta_full        71.71
_diffrn_reflns_theta_max         71.71
_diffrn_reflns_theta_min         3.44
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -63.00  -21.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -180.0000 42

#__ type_ start__ end____ width___ exp.time_
  2 omega   41.00   72.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  3 omega   13.00   40.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000   30.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   79.00  108.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  113.0000 -174.0000 29

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  110.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 32

#__ type_ start__ end____ width___ exp.time_
  6 omega   73.00  100.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -120.0000 27

#__ type_ start__ end____ width___ exp.time_
  7 omega   73.00   99.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   78.00  103.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  9 omega  -10.00   76.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -99.0000  -90.0000 86

#__ type_ start__ end____ width___ exp.time_
 10 omega  -14.00   68.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  -37.0000  -60.0000 82

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   67.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   60.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   77.00  124.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -77.0000 -150.0000 47

#__ type_ start__ end____ width___ exp.time_
 13 omega   40.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
 14 omega   39.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   30.0000 32

#__ type_ start__ end____ width___ exp.time_
 15 omega   41.00   81.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -180.0000 40

#__ type_ start__ end____ width___ exp.time_
 16 omega   39.00   70.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -120.0000 31

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -150.0000 32

#__ type_ start__ end____ width___ exp.time_
 18 omega   42.00   67.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 19 omega   46.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000  150.0000 25

#__ type_ start__ end____ width___ exp.time_
 20 omega   88.00  172.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 21 omega   43.00   71.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
 22 omega   64.00   89.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000 -111.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
 23 omega   37.00   65.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  -30.0000 28

#__ type_ start__ end____ width___ exp.time_
 24 omega   37.00   62.00   1.0000   64.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000  120.0000 25
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0459316000
_diffrn_orient_matrix_UB_12      -0.0016680000
_diffrn_orient_matrix_UB_13      -0.0610758000
_diffrn_orient_matrix_UB_21      0.1058321000
_diffrn_orient_matrix_UB_22      0.0574664000
_diffrn_orient_matrix_UB_23      0.0533321000
_diffrn_orient_matrix_UB_31      0.0285723000
_diffrn_orient_matrix_UB_32      -0.2102510000
_diffrn_orient_matrix_UB_33      0.0150322000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3205
_reflns_number_total             3491
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.938
_refine_diff_density_min         -1.093
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0539
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1171P)²+0.6890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1584
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_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) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2A), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C15(H15)
2.d Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
2.e Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Ru1 Ru 1.05198(2) 0.50642(3) 0.248625(15) 0.01819(19) Uani 1 1 d . . .
Cl1 Cl 1.10177(8) 0.25742(12) 0.33729(5) 0.0283(3) Uani 1 1 d . . .
Cl2 Cl 0.98739(8) 0.26318(12) 0.15897(5) 0.0285(3) Uani 1 1 d . . .
O1 O 0.9728(3) 0.7759(5) 0.4782(2) 0.0456(8) Uani 1 1 d . . .
O2 O 0.8586(4) 1.0047(4) 0.4719(3) 0.0461(10) Uani 1 1 d . . .
H2 H 0.9109 1.0734 0.4792 0.069 Uiso 1 1 calc . . GR
N1 N 0.9057(3) 0.4992(4) 0.2645(2) 0.0228(8) Uani 1 1 d . . .
C1 C 1.0633(3) 0.8015(6) 0.2788(2) 0.0269(8) Uani 1 1 d . . .
H1 H 1.0249 0.8712 0.3024 0.032 Uiso 1 1 calc . . R
C2 C 1.0265(3) 0.7917(5) 0.2035(2) 0.0255(8) Uani 1 1 d . . .
H2A H 0.9648 0.8562 0.1774 0.031 Uiso 1 1 calc . . R
C3 C 1.0805(3) 0.6867(5) 0.16629(19) 0.0232(7) Uani 1 1 d . . .
C4 C 1.1747(3) 0.5957(5) 0.2079(2) 0.0249(7) Uani 1 1 d . . .
H4 H 1.2129 0.5261 0.1842 0.030 Uiso 1 1 calc . . R
C5 C 1.2112(3) 0.6076(6) 0.2824(2) 0.0260(8) Uani 1 1 d . . .
H5 H 1.2740 0.5463 0.3085 0.031 Uiso 1 1 calc . . R
C6 C 1.1556(3) 0.7110(6) 0.3207(2) 0.0272(8) Uani 1 1 d . . .
C7 C 1.1914(4) 0.7201(7) 0.4006(2) 0.0393(10) Uani 1 1 d . . .
H7A H 1.1316 0.7174 0.4169 0.059 Uiso 1 1 calc . . GR
H7B H 1.2301 0.8376 0.4167 0.059 Uiso 1 1 calc . . GR
H7C H 1.2360 0.6114 0.4205 0.059 Uiso 1 1 calc . . GR
C8 C 1.0425(3) 0.6689(6) 0.0857(2) 0.0289(8) Uani 1 1 d . . .
H8 H 1.0552 0.5358 0.0736 0.035 Uiso 1 1 calc . . R
C9 C 1.1067(4) 0.7989(9) 0.0558(2) 0.0459(12) Uani 1 1 d . . .
H9A H 1.0961 0.9306 0.0671 0.069 Uiso 1 1 calc . . GR
H9B H 1.0856 0.7833 0.0038 0.069 Uiso 1 1 calc . . GR
H9C H 1.1799 0.7664 0.0773 0.069 Uiso 1 1 calc . . GR
C10 C 0.9289(4) 0.7096(8) 0.0501(2) 0.0411(10) Uani 1 1 d . . .
H10A H 0.8883 0.6168 0.0661 0.062 Uiso 1 1 calc . . GR
H10B H 0.9113 0.7014 -0.0020 0.062 Uiso 1 1 calc . . GR
H10C H 0.9134 0.8371 0.0631 0.062 Uiso 1 1 calc . . GR
C11 C 0.8184(4) 0.5257(6) 0.2108(3) 0.0270(9) Uani 1 1 d . . .
H11 H 0.8206 0.5277 0.1634 0.032 Uiso 1 1 calc . . R
C12 C 0.7243(3) 0.5504(6) 0.2206(2) 0.0288(8) Uani 1 1 d . . .
H12 H 0.6633 0.5685 0.1806 0.035 Uiso 1 1 calc . . R
C13 C 0.7201(3) 0.5483(6) 0.2896(2) 0.0286(8) Uani 1 1 d . . .
H13 H 0.6565 0.5683 0.2977 0.034 Uiso 1 1 calc . . R
C14 C 0.8103(4) 0.5166(5) 0.3468(3) 0.0278(10) Uani 1 1 d . . .
C15 C 0.9023(4) 0.4952(5) 0.3322(3) 0.0258(9) Uani 1 1 d . . .
H15 H 0.9647 0.4772 0.3710 0.031 Uiso 1 1 calc . . R
C16 C 0.8126(4) 0.5040(5) 0.4237(3) 0.0320(11) Uani 1 1 d . . .
H16A H 0.8801 0.4523 0.4536 0.038 Uiso 1 1 calc . . R
H16B H 0.7586 0.4143 0.4262 0.038 Uiso 1 1 calc . . R
C17 C 0.7954(3) 0.6944(7) 0.4549(2) 0.0343(9) Uani 1 1 d . . .
H17A H 0.7331 0.7551 0.4213 0.041 Uiso 1 1 calc . . R
H17B H 0.7821 0.6715 0.5004 0.041 Uiso 1 1 calc . . R
C18 C 0.8842(3) 0.8267(6) 0.4687(2) 0.0334(9) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4186(9) . ?
Ru1 Cl2 2.4181(9) . ?
Ru1 N1 2.137(4) . ?
Ru1 C1 2.161(4) . ?
Ru1 C2 2.185(4) . ?
Ru1 C3 2.205(3) . ?
Ru1 C4 2.193(4) . ?
Ru1 C5 2.185(4) . ?
Ru1 C6 2.192(4) . ?
O1 C18 1.223(6) . ?
O2 H2 0.8400 . ?
O2 C18 1.313(5) . ?
N1 C11 1.326(7) . ?
N1 C15 1.358(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.409(6) . ?
C1 C6 1.416(6) . ?
C2 H2A 0.9500 . ?
C2 C3 1.418(5) . ?
C3 C4 1.435(5) . ?
C3 C8 1.512(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.442(6) . ?
C6 C7 1.494(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.524(6) . ?
C8 C10 1.512(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.382(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(7) . ?
C14 C15 1.396(7) . ?
C14 C16 1.517(7) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.532(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.490(6) . ?

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
Cl2 Ru1 Cl1 87.85(4) . . ?
N1 Ru1 Cl1 85.87(10) . . ?
N1 Ru1 Cl2 87.61(9) . . ?
N1 Ru1 C1 88.09(13) . . ?
N1 Ru1 C2 92.97(13) . . ?
N1 Ru1 C3 122.05(14) . . ?
N1 Ru1 C4 159.83(14) . . ?
N1 Ru1 C5 149.14(14) . . ?
N1 Ru1 C6 111.04(14) . . ?
C1 Ru1 Cl1 121.59(11) . . ?
C1 Ru1 Cl2 149.82(11) . . ?
C1 Ru1 C2 37.82(16) . . ?
C1 Ru1 C3 68.50(14) . . ?
C1 Ru1 C4 80.28(15) . . ?
C1 Ru1 C5 68.09(15) . . ?
C1 Ru1 C6 37.97(15) . . ?
C2 Ru1 Cl1 159.39(11) . . ?
C2 Ru1 Cl2 112.68(11) . . ?
C2 Ru1 C3 37.69(14) . . ?
C2 Ru1 C4 67.79(14) . . ?
C2 Ru1 C6 68.83(15) . . ?
C3 Ru1 Cl1 151.70(10) . . ?
C3 Ru1 Cl2 88.81(10) . . ?
C4 Ru1 Cl1 114.26(10) . . ?
C4 Ru1 Cl2 94.19(10) . . ?
C4 Ru1 C3 38.08(13) . . ?
C5 Ru1 Cl1 90.20(10) . . ?
C5 Ru1 Cl2 122.87(11) . . ?
C5 Ru1 C2 80.27(15) . . ?
C5 Ru1 C3 68.33(13) . . ?
C5 Ru1 C4 37.17(14) . . ?
C5 Ru1 C6 38.48(15) . . ?
C6 Ru1 Cl1 92.37(11) . . ?
C6 Ru1 Cl2 161.33(11) . . ?
C6 Ru1 C3 82.18(14) . . ?
C6 Ru1 C4 68.73(14) . . ?
C18 O2 H2 109.5 . . ?
C11 N1 Ru1 121.5(3) . . ?
C11 N1 C15 118.4(4) . . ?
C15 N1 Ru1 119.4(3) . . ?
Ru1 C1 H1 129.5 . . ?
C2 C1 Ru1 72.0(2) . . ?
C2 C1 H1 118.9 . . ?
C2 C1 C6 122.2(4) . . ?
C6 C1 Ru1 72.2(2) . . ?
C6 C1 H1 118.9 . . ?
Ru1 C2 H2A 131.1 . . ?
C1 C2 Ru1 70.1(2) . . ?
C1 C2 H2A 119.6 . . ?
C1 C2 C3 120.8(4) . . ?
C3 C2 Ru1 71.9(2) . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 Ru1 70.4(2) . . ?
C2 C3 C4 117.7(3) . . ?
C2 C3 C8 122.5(3) . . ?
C4 C3 Ru1 70.5(2) . . ?
C4 C3 C8 119.8(3) . . ?
C8 C3 Ru1 130.5(3) . . ?
Ru1 C4 H4 130.8 . . ?
C3 C4 Ru1 71.4(2) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 Ru1 71.1(2) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 H4 119.4 . . ?
Ru1 C5 H5 130.8 . . ?
C4 C5 Ru1 71.7(2) . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.4(3) . . ?
C6 C5 Ru1 71.0(2) . . ?
C6 C5 H5 119.3 . . ?
C1 C6 Ru1 69.8(2) . . ?
C1 C6 C5 116.7(3) . . ?
C1 C6 C7 121.0(4) . . ?
C5 C6 Ru1 70.5(2) . . ?
C5 C6 C7 122.3(4) . . ?
C7 C6 Ru1 129.2(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8 107.7 . . ?
C3 C8 C9 108.6(3) . . ?
C3 C8 C10 114.6(3) . . ?
C9 C8 H8 107.7 . . ?
C10 C8 H8 107.7 . . ?
C10 C8 C9 110.3(4) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 H11 118.5 . . ?
N1 C11 C12 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 118.2(4) . . ?
C13 C14 C16 122.8(4) . . ?
C15 C14 C16 119.1(5) . . ?
N1 C15 C14 122.3(5) . . ?
N1 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C14 C16 H16A 108.8 . . ?
C14 C16 H16B 108.8 . . ?
C14 C16 C17 113.6(3) . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.4(4) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
O1 C18 O2 122.9(5) . . ?
O1 C18 C17 123.9(4) . . ?
O2 C18 C17 113.1(4) . . ?

####################################################################### 
# 
# 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_102114a_ma
_database_code_depnum_ccdc_archive 'CCDC 1445334'
_audit_update_record             
;
2016-01-05 deposited with the CCDC.
2016-08-10 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Oct 21 15:44:08 2014'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_chemical_name_common            ?
_chemical_name_systematic        PPA-Pt(IV)
_chemical_formula_moiety         
'C8 H15 Cl2 N3 O3 Pt, 0.5(H2 O), 0.5(C H2 Cl2), 0.5(C2 H6 O S)'
_chemical_formula_sum            'C9.50 H20 Cl3 N3 O4 Pt S0.50'
_chemical_formula_weight         557.76
_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'
O O 0.0106 0.0060 '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'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.8701(3)
_cell_length_b                   12.4970(4)
_cell_length_c                   17.2431(6)
_cell_angle_alpha                92.445(3)
_cell_angle_beta                 103.722(3)
_cell_angle_gamma                104.921(3)
_cell_volume                     1783.24(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5222
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      29.1406
_cell_measurement_theta_min      3.3448
_cell_oxdiff_angle_alpha         92.445(3)
_cell_oxdiff_angle_beta          103.722(3)
_cell_oxdiff_angle_gamma         104.921(3)
_cell_oxdiff_length_a            8.8701(3)
_cell_oxdiff_length_b            12.4970(4)
_cell_oxdiff_length_c            17.2431(6)
_cell_oxdiff_measurement_reflns_used 5222
_cell_oxdiff_volume              1783.24(10)
_exptl_absorpt_coefficient_mu    8.392
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14006
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.35
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   50.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212   57.0000    0.0000 82

#__ type_ start__ end____ width___ exp.time_
  2 omega  -51.00   10.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212  -77.0000  120.0000 61

#__ type_ start__ end____ width___ exp.time_
  3 omega  -91.00   26.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5212  -19.0000 -180.0000 117

#__ type_ start__ end____ width___ exp.time_
  4 omega    6.00   61.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337  -99.0000   60.0000 55

#__ type_ start__ end____ width___ exp.time_
  5 omega   51.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337 -147.0000  -39.0000 38

#__ type_ start__ end____ width___ exp.time_
  6 omega  -36.00    8.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       18.8337  -57.0000  120.0000 44
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0383251000
_diffrn_orient_matrix_UB_12      -0.0184768000
_diffrn_orient_matrix_UB_13      -0.0411310000
_diffrn_orient_matrix_UB_21      0.0407936000
_diffrn_orient_matrix_UB_22      0.0516794000
_diffrn_orient_matrix_UB_23      -0.0106548000
_diffrn_orient_matrix_UB_31      0.0648086000
_diffrn_orient_matrix_UB_32      -0.0219248000
_diffrn_orient_matrix_UB_33      -0.0031440000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                5359
_reflns_number_total             6274
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         2.376
_refine_diff_density_min         -1.610
_refine_diff_density_rms         0.156
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6274
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0304
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0354P)²+3.3861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.43709(3) 0.079841(19) 0.240825(15) 0.02309(8) Uani 1 1 d . . . .
Pt2 Pt 0.80464(3) 0.796726(18) 0.118236(14) 0.01954(8) Uani 1 1 d . . . .
O1 O 0.4957(5) 0.0433(4) 0.1406(3) 0.0323(11) Uani 1 1 d . . . .
H1 H 0.5574 0.0943 0.1132 0.049 Uiso 1 1 d . . GR .
O2 O 0.3857(5) 0.1228(4) 0.3450(3) 0.0331(12) Uani 1 1 d . . . .
O3 O 0.1317(6) 0.0193(4) 0.3120(3) 0.0501(16) Uani 1 1 d . . . .
O4 O 0.9955(5) 0.9174(3) 0.1129(3) 0.0282(11) Uani 1 1 d . . . .
H4 H 1.0466 0.8996 0.0808 0.034 Uiso 1 1 d . . R .
O5 O 0.6150(5) 0.6706(3) 0.1288(3) 0.0249(10) Uani 1 1 d . . . .
O6 O 0.4927(5) 0.7792(4) 0.1816(3) 0.0366(12) Uani 1 1 d . . . .
O7 O 0.2300(5) 0.9298(4) 0.0235(3) 0.0341(11) Uani 1 1 d . . . .
H7A H 0.2330 0.8662 0.0054 0.041 Uiso 1 1 d . . R .
H7B H 0.3048 0.9581 0.0674 0.051 Uiso 1 1 d . . R .
N1 N 0.3109(6) -0.0841(4) 0.2292(3) 0.0252(12) Uani 1 1 d . . . .
H1A H 0.2140 -0.0954 0.1927 0.030 Uiso 1 1 calc . . GR .
H1B H 0.2944 -0.1030 0.2775 0.030 Uiso 1 1 calc . . GR .
H1C H 0.3681 -0.1270 0.2122 0.030 Uiso 1 1 calc . . GR .
N2 N 0.2400(6) 0.1175(4) 0.1729(3) 0.0272(12) Uani 1 1 d . . . .
H2A H 0.2637 0.1469 0.1284 0.033 Uiso 1 1 calc . . GR .
H2B H 0.2118 0.1679 0.2021 0.033 Uiso 1 1 calc . . GR .
H2C H 0.1564 0.0545 0.1577 0.033 Uiso 1 1 calc . . GR .
N3 N 0.2282(7) 0.3008(5) 0.6587(4) 0.0418(16) Uani 1 1 d . . . .
N4 N 0.8361(6) 0.8650(5) 0.2317(3) 0.0298(13) Uani 1 1 d . . . .
H4A H 0.7589 0.9005 0.2326 0.036 Uiso 1 1 calc . . GR .
H4B H 0.9354 0.9147 0.2485 0.036 Uiso 1 1 calc . . GR .
H4C H 0.8281 0.8103 0.2649 0.036 Uiso 1 1 calc . . GR .
N5 N 0.6611(6) 0.8936(4) 0.0715(3) 0.0272(13) Uani 1 1 d . . . .
H5A H 0.5704 0.8506 0.0358 0.033 Uiso 1 1 calc . . GR .
H5B H 0.7155 0.9467 0.0458 0.033 Uiso 1 1 calc . . GR .
H5C H 0.6331 0.9270 0.1117 0.033 Uiso 1 1 calc . . GR .
N6 N 0.1332(7) 0.2841(5) 0.2492(4) 0.0427(16) Uani 1 1 d . . . .
C1 C 0.2431(8) 0.0877(5) 0.3569(4) 0.0307(16) Uani 1 1 d . . . .
C2 C 0.2274(8) 0.1398(6) 0.4334(5) 0.0384(18) Uani 1 1 d . . . .
H2D H 0.2606 0.0956 0.4773 0.046 Uiso 1 1 calc . . R .
H2E H 0.1122 0.1355 0.4278 0.046 Uiso 1 1 calc . . R .
C3 C 0.3269(9) 0.2617(6) 0.4576(4) 0.0377(18) Uani 1 1 d . . . .
H3A H 0.4429 0.2658 0.4678 0.045 Uiso 1 1 calc . . R .
H3B H 0.2999 0.3054 0.4124 0.045 Uiso 1 1 calc . . R .
C4 C 0.2978(8) 0.3147(6) 0.5325(4) 0.0329(16) Uani 1 1 d . . . .
C5 C 0.3148(9) 0.4289(6) 0.5412(5) 0.0420(19) Uani 1 1 d . . . .
H5 H 0.3424 0.4731 0.5005 0.050 Uiso 1 1 calc . . R .
C6 C 0.2916(9) 0.4776(7) 0.6090(5) 0.048(2) Uani 1 1 d . . . .
H6 H 0.3060 0.5557 0.6165 0.057 Uiso 1 1 calc . . R .
C7 C 0.2467(8) 0.4099(7) 0.6661(5) 0.0396(19) Uani 1 1 d . . . .
H7 H 0.2284 0.4430 0.7124 0.048 Uiso 1 1 calc . . R .
C8 C 0.2554(9) 0.2561(6) 0.5926(5) 0.0399(18) Uani 1 1 d . . . .
H8 H 0.2442 0.1783 0.5875 0.048 Uiso 1 1 calc . . R .
C9 C 0.5069(7) 0.6872(5) 0.1630(4) 0.0257(15) Uani 1 1 d . . . .
C10 C 0.3974(9) 0.5806(6) 0.1782(5) 0.042(2) Uani 1 1 d . . . .
H10A H 0.3061 0.5532 0.1299 0.050 Uiso 1 1 calc . . R .
H10B H 0.4581 0.5239 0.1859 0.050 Uiso 1 1 calc . . R .
C11 C 0.3316(8) 0.5909(6) 0.2488(5) 0.0362(18) Uani 1 1 d . . . .
H11A H 0.2722 0.6483 0.2414 0.043 Uiso 1 1 calc . . R .
H11B H 0.4230 0.6175 0.2972 0.043 Uiso 1 1 calc . . R .
C12 C 0.2200(7) 0.4843(5) 0.2636(4) 0.0290(15) Uani 1 1 d . . . .
C13 C 0.1034(8) 0.4855(6) 0.3039(5) 0.0362(18) Uani 1 1 d . . . .
H13 H 0.0927 0.5548 0.3233 0.043 Uiso 1 1 calc . . R .
C14 C 0.0023(8) 0.3879(6) 0.3166(5) 0.0384(18) Uani 1 1 d . . . .
H14 H -0.0773 0.3888 0.3448 0.046 Uiso 1 1 calc . . R .
C15 C 0.0198(8) 0.2878(6) 0.2869(5) 0.0350(17) Uani 1 1 d . . . .
H15 H -0.0515 0.2199 0.2938 0.042 Uiso 1 1 calc . . R .
C16 C 0.2295(9) 0.3804(6) 0.2380(5) 0.043(2) Uani 1 1 d . . . .
H16 H 0.3097 0.3774 0.2106 0.052 Uiso 1 1 calc . . R .
C17 C 0.2360(17) 0.8290(9) 0.4749(11) 0.137(7) Uani 1 1 d . . . .
H17A H 0.1462 0.8579 0.4466 0.165 Uiso 1 1 calc . . R .
H17B H 0.2841 0.8731 0.5282 0.165 Uiso 1 1 calc . . R .
Cl1 Cl 0.5786(2) 0.26493(13) 0.24822(12) 0.0385(5) Uani 1 1 d . . . .
Cl2 Cl 0.6607(2) 0.03328(16) 0.31726(12) 0.0412(5) Uani 1 1 d . . . .
Cl3 Cl 0.77420(18) 0.72294(13) -0.01254(10) 0.0294(4) Uani 1 1 d . . . .
Cl4 Cl 0.97339(19) 0.68875(14) 0.17135(11) 0.0353(4) Uani 1 1 d . . . .
Cl5 Cl 0.1561(5) 0.6883(4) 0.4891(3) 0.1345(14) Uani 1 1 d . . . .
Cl6 Cl 0.3739(5) 0.8491(5) 0.4235(3) 0.1465(18) Uani 1 1 d . . . .
S1 S 0.2415(3) 0.6706(2) 0.90154(16) 0.0359(6) Uani 0.75 1 d A 1 . U
O8 O 0.353(2) 0.7839(10) 0.9427(7) 0.031(3) Uani 0.75 1 d A 1 . U
C18 C 0.361(2) 0.5759(13) 0.9300(8) 0.037(4) Uani 0.75 1 d A 1 . U
H18A H 0.4548 0.5941 0.9071 0.055 Uiso 0.75 1 calc A 1 GR .
H18B H 0.2961 0.4994 0.9098 0.055 Uiso 0.75 1 calc A 1 GR .
H18C H 0.3988 0.5824 0.9887 0.055 Uiso 0.75 1 calc A 1 GR .
C19 C 0.1033(15) 0.6221(12) 0.9610(10) 0.066(4) Uani 0.75 1 d A 1 . U
H19A H 0.1636 0.6219 1.0166 0.099 Uiso 0.75 1 calc A 1 GR .
H19B H 0.0372 0.5463 0.9393 0.099 Uiso 0.75 1 calc A 1 GR .
H19C H 0.0333 0.6715 0.9599 0.099 Uiso 0.75 1 calc A 1 GR .
S1A S 0.2828(8) 0.6575(5) 0.9751(4) 0.0286(15) Uani 0.25 1 d B 2 . U
O8A O 0.347(6) 0.773(3) 0.971(2) 0.034(8) Uani 0.25 1 d B 2 . U
C18A C 0.347(6) 0.571(4) 0.896(2) 0.032(10) Uani 0.25 1 d B 2 . U
H18D H 0.2770 0.5681 0.8426 0.048 Uiso 0.25 1 calc B 2 GR .
H18E H 0.3371 0.4946 0.9109 0.048 Uiso 0.25 1 calc B 2 GR .
H18F H 0.4595 0.6060 0.8964 0.048 Uiso 0.25 1 calc B 2 GR .
C19A C 0.092(4) 0.620(3) 0.907(2) 0.048(9) Uani 0.25 1 d B 2 . U
H19D H 0.0468 0.6840 0.9046 0.072 Uiso 0.25 1 calc B 2 GR .
H19E H 0.0212 0.5578 0.9249 0.072 Uiso 0.25 1 calc B 2 GR .
H19F H 0.1025 0.5980 0.8538 0.072 Uiso 0.25 1 calc B 2 GR .


_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
Pt1 O1 1.987(4) . ?
Pt1 O2 2.038(4) . ?
Pt1 N1 2.042(5) . ?
Pt1 N2 2.037(5) . ?
Pt1 Cl1 2.3122(16) . ?
Pt1 Cl2 2.3300(18) . ?
Pt2 O4 1.980(4) . ?
Pt2 O5 2.038(4) . ?
Pt2 N4 2.027(5) . ?
Pt2 N5 2.032(5) . ?
Pt2 Cl3 2.3267(15) . ?
Pt2 Cl4 2.3227(17) . ?
O1 H1 0.9469 . ?
O2 C1 1.297(7) . ?
O3 C1 1.205(8) . ?
O4 H4 0.8500 . ?
O5 C9 1.293(7) . ?
O6 C9 1.225(7) . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8696 . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
N3 C7 1.328(10) . ?
N3 C8 1.346(9) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?
N6 C15 1.330(8) . ?
N6 C16 1.336(9) . ?
C1 C2 1.498(9) . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C2 C3 1.534(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(9) . ?
C4 C5 1.395(10) . ?
C4 C8 1.364(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(10) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.507(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.484(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(9) . ?
C12 C13 1.379(9) . ?
C12 C16 1.383(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(9) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 Cl5 1.770(12) . ?
C17 Cl6 1.649(10) . ?
S1 O8 1.532(12) . ?
S1 C18 1.795(15) . ?
S1 C19 1.786(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
S1A O8A 1.42(4) . ?
S1A C18A 1.98(4) . ?
S1A C19A 1.75(3) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 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
O1 Pt1 O2 177.54(17) . . ?
O1 Pt1 N1 86.42(19) . . ?
O1 Pt1 N2 89.0(2) . . ?
O1 Pt1 Cl1 91.41(13) . . ?
O1 Pt1 Cl2 90.45(16) . . ?
O2 Pt1 N1 95.80(19) . . ?
O2 Pt1 Cl1 86.40(14) . . ?
O2 Pt1 Cl2 88.55(14) . . ?
N1 Pt1 Cl1 177.58(16) . . ?
N1 Pt1 Cl2 88.30(16) . . ?
N2 Pt1 O2 92.1(2) . . ?
N2 Pt1 N1 90.7(2) . . ?
N2 Pt1 Cl1 88.20(15) . . ?
N2 Pt1 Cl2 178.89(14) . . ?
Cl1 Pt1 Cl2 92.77(7) . . ?
O4 Pt2 O5 177.13(19) . . ?
O4 Pt2 N4 87.18(19) . . ?
O4 Pt2 N5 89.1(2) . . ?
O4 Pt2 Cl3 91.16(13) . . ?
O4 Pt2 Cl4 89.73(14) . . ?
O5 Pt2 Cl3 90.56(12) . . ?
O5 Pt2 Cl4 87.92(13) . . ?
N4 Pt2 O5 91.11(19) . . ?
N4 Pt2 N5 91.9(2) . . ?
N4 Pt2 Cl3 178.32(16) . . ?
N4 Pt2 Cl4 88.17(17) . . ?
N5 Pt2 O5 93.28(19) . . ?
N5 Pt2 Cl3 87.82(16) . . ?
N5 Pt2 Cl4 178.80(15) . . ?
Cl4 Pt2 Cl3 92.10(6) . . ?
Pt1 O1 H1 126.2 . . ?
C1 O2 Pt1 122.6(4) . . ?
Pt2 O4 H4 113.5 . . ?
C9 O5 Pt2 122.3(4) . . ?
H7A O7 H7B 113.2 . . ?
Pt1 N1 H1A 109.5 . . ?
Pt1 N1 H1B 109.5 . . ?
Pt1 N1 H1C 109.5 . . ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
Pt1 N2 H2A 109.5 . . ?
Pt1 N2 H2B 109.5 . . ?
Pt1 N2 H2C 109.5 . . ?
H2A N2 H2B 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C7 N3 C8 117.4(7) . . ?
Pt2 N4 H4A 109.5 . . ?
Pt2 N4 H4B 109.5 . . ?
Pt2 N4 H4C 109.5 . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
Pt2 N5 H5A 109.5 . . ?
Pt2 N5 H5B 109.5 . . ?
Pt2 N5 H5C 109.5 . . ?
H5A N5 H5B 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C15 N6 C16 118.1(6) . . ?
O2 C1 C2 113.7(5) . . ?
O3 C1 O2 124.5(6) . . ?
O3 C1 C2 121.8(6) . . ?
C1 C2 H2D 108.5 . . ?
C1 C2 H2E 108.5 . . ?
C1 C2 C3 114.9(6) . . ?
H2D C2 H2E 107.5 . . ?
C3 C2 H2D 108.5 . . ?
C3 C2 H2E 108.5 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.3(6) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C5 C4 C3 119.5(7) . . ?
C8 C4 C3 123.7(6) . . ?
C8 C4 C5 116.9(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.9(8) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.5(7) . . ?
C7 C6 H6 120.8 . . ?
N3 C7 C6 122.7(7) . . ?
N3 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
N3 C8 C4 124.7(7) . . ?
N3 C8 H8 117.7 . . ?
C4 C8 H8 117.7 . . ?
O5 C9 C10 112.9(5) . . ?
O6 C9 O5 124.5(6) . . ?
O6 C9 C10 122.6(6) . . ?
C9 C10 H10A 108.6 . . ?
C9 C10 H10B 108.6 . . ?
H10A C10 H10B 107.6 . . ?
C11 C10 C9 114.6(5) . . ?
C11 C10 H10A 108.6 . . ?
C11 C10 H10B 108.6 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
C10 C11 C12 114.7(6) . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 C16 116.3(6) . . ?
C16 C12 C11 122.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.9 . . ?
C13 C14 C15 118.2(6) . . ?
C15 C14 H14 120.9 . . ?
N6 C15 C14 122.1(6) . . ?
N6 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
N6 C16 C12 124.3(6) . . ?
N6 C16 H16 117.9 . . ?
C12 C16 H16 117.9 . . ?
H17A C17 H17B 107.6 . . ?
Cl5 C17 H17A 108.6 . . ?
Cl5 C17 H17B 108.6 . . ?
Cl6 C17 H17A 108.6 . . ?
Cl6 C17 H17B 108.6 . . ?
Cl6 C17 Cl5 114.6(6) . . ?
O8 S1 C18 103.8(9) . . ?
O8 S1 C19 107.3(6) . . ?
C19 S1 C18 96.1(8) . . ?
O8A S1A C18A 109(2) . . ?
O8A S1A C19A 105(3) . . ?
C19A S1A C18A 85.6(19) . . ?
S1A C18A H18D 109.5 . . ?
S1A C18A H18E 109.5 . . ?
S1A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
S1A C19A H19D 109.5 . . ?
S1A C19A H19E 109.5 . . ?
S1A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?

