# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1431153'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_audit_creation_date             2016-04-04
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H23 Cl N3 Ru, F5.98 P, H2 O'
_chemical_formula_sum            'C20 H25 Cl F5.98 N3 O P Ru'
_chemical_formula_weight         604.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H25 N3 Ru P F6 O'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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                   13.5911(3)
_cell_length_b                   8.7956(2)
_cell_length_c                   20.0691(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.465(2)
_cell_angle_gamma                90.00
_cell_volume                     2351.22(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5288
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      26.3280
_cell_measurement_theta_min      2.7660
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1215
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 'Dichloromethane-hexane layering'
_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.2841
_exptl_crystal_size_min          0.223
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8970
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9986
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -3.00   64.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega  -14.00   44.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   75.00  108.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   66.00   1.0000    6.3200
omega____ theta____ kappa____ phi______ frames
    -       27.5074  -57.0000  120.0000 115
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0122375000
_diffrn_orient_matrix_UB_12      0.0626391000
_diffrn_orient_matrix_UB_13      -0.0190594000
_diffrn_orient_matrix_UB_21      0.0345196000
_diffrn_orient_matrix_UB_22      0.0264165000
_diffrn_orient_matrix_UB_23      0.0289679000
_diffrn_orient_matrix_UB_31      0.0386295000
_diffrn_orient_matrix_UB_32      -0.0434216000
_diffrn_orient_matrix_UB_33      -0.0099345000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4202
_reflns_number_total             4796
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         4790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+5.6309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1032
_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     iterative
_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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.585405(19) 1.02653(3) 0.270372(13) 0.01741(10) Uani 1 1 d . . .
Cl1 Cl 0.75862(6) 0.95835(10) 0.31336(5) 0.02457(19) Uani 1 1 d . . .
P1 P 0.78467(9) 0.75887(13) 0.57329(5) 0.0370(3) Uani 1 1 d . . .
F2 F 0.74119(17) 0.5920(3) 0.55855(12) 0.0368(5) Uani 1 1 d . A .
F6 F 0.7721(2) 0.7882(3) 0.49360(12) 0.0482(7) Uani 1 1 d . A .
F4A F 0.8629(7) 0.8991(11) 0.5954(5) 0.044(3) Uiso 0.33 1 d P A 1
F4B F 0.8319(8) 0.9223(10) 0.5873(4) 0.0185(16) Uiso 0.33 1 d P A 2
F4C F 0.7945(8) 0.9521(12) 0.5783(5) 0.053(3) Uiso 0.33 1 d P A .
F5A F 0.8294(7) 0.7007(10) 0.6544(4) 0.035(2) Uiso 0.33 1 d P A 1
F5B F 0.7979(7) 0.7218(9) 0.6542(3) 0.0149(15) Uiso 0.33 1 d P A 2
F5C F 0.7669(6) 0.7666(10) 0.6488(4) 0.037(2) Uiso 0.33 1 d P A .
F3 F 0.8943(2) 0.6922(5) 0.57398(18) 0.0783(11) Uani 1 1 d . A .
N2 N 0.6190(2) 0.9887(3) 0.17505(15) 0.0212(6) Uani 1 1 d . . .
N1 N 0.5566(2) 0.7919(3) 0.25369(14) 0.0179(6) Uani 1 1 d . . .
F1 F 0.6740(3) 0.8187(4) 0.5702(2) 0.0956(14) Uani 1 1 d . A .
C15 C 0.6016(3) 1.2559(5) 0.3137(2) 0.0326(9) Uani 1 1 d . . .
H15 H 0.6587 1.3166 0.3226 0.039 Uiso 1 1 calc R . .
N3 N 0.6204(2) 0.8333(4) 0.08926(15) 0.0252(7) Uani 1 1 d . . .
H3 H 0.6127 0.7528 0.0645 0.030 Uiso 1 1 calc R . .
C8 C 0.5993(2) 0.8476(4) 0.15188(17) 0.0208(7) Uani 1 1 d . . .
C11 C 0.4517(3) 1.1687(5) 0.23381(19) 0.0304(9) Uani 1 1 d . . .
C13 C 0.4976(3) 1.0658(5) 0.3502(2) 0.0352(10) Uani 1 1 d . . .
H13 H 0.4834 1.0001 0.3833 0.042 Uiso 1 1 calc R . .
C1 C 0.5251(2) 0.6913(4) 0.30233(17) 0.0200(7) Uani 1 1 d . . .
C16 C 0.5388(3) 1.2624(4) 0.24982(19) 0.0279(8) Uani 1 1 d . . .
H16 H 0.5538 1.3287 0.2172 0.033 Uiso 1 1 calc R . .
C7 C 0.5655(2) 0.7393(4) 0.19551(17) 0.0201(7) Uani 1 1 d . . .
H7 H 0.5510 0.6389 0.1827 0.024 Uiso 1 1 calc R . .
C14 C 0.5805(3) 1.1595(5) 0.3649(2) 0.0356(10) Uani 1 1 d . . .
C12 C 0.4339(3) 1.0688(4) 0.2850(2) 0.0332(9) Uani 1 1 d . . .
H12 H 0.3792 1.0032 0.2759 0.040 Uiso 1 1 calc R . .
C3 C 0.4111(3) 0.5082(4) 0.3320(2) 0.0257(8) Uani 1 1 d . . .
H3A H 0.3529 0.4505 0.3204 0.031 Uiso 1 1 calc R . .
C9 C 0.6562(3) 0.9701(4) 0.0725(2) 0.0297(8) Uani 1 1 d . . .
H9 H 0.6769 0.9937 0.0322 0.036 Uiso 1 1 calc R . .
C10 C 0.6560(3) 1.0664(4) 0.12639(19) 0.0271(8) Uani 1 1 d . . .
H10 H 0.6774 1.1671 0.1293 0.033 Uiso 1 1 calc R . .
C2 C 0.4396(2) 0.6030(4) 0.28402(18) 0.0209(7) Uani 1 1 d . . .
H2 H 0.4018 0.6073 0.2400 0.025 Uiso 1 1 calc R . .
C4 C 0.4686(3) 0.4989(5) 0.3970(2) 0.0296(8) Uani 1 1 d . . .
H4 H 0.4503 0.4329 0.4287 0.035 Uiso 1 1 calc R . .
C5 C 0.5535(3) 0.5885(5) 0.4147(2) 0.0350(9) Uani 1 1 d . . .
H5 H 0.5921 0.5827 0.4584 0.042 Uiso 1 1 calc R . .
C6 C 0.5815(3) 0.6861(5) 0.36797(19) 0.0294(8) Uani 1 1 d . . .
H6 H 0.6376 0.7480 0.3804 0.035 Uiso 1 1 calc R . .
C17 C 0.3724(3) 1.1738(5) 0.1681(2) 0.0385(10) Uani 1 1 d . . .
H17 H 0.3443 1.0714 0.1599 0.046 Uiso 1 1 calc R . .
C18 C 0.2873(3) 1.2796(5) 0.1795(2) 0.0413(10) Uani 1 1 d . . .
H18A H 0.2645 1.2489 0.2197 0.062 Uiso 1 1 calc R . .
H18B H 0.2327 1.2736 0.1410 0.062 Uiso 1 1 calc R . .
H18C H 0.3116 1.3822 0.1847 0.062 Uiso 1 1 calc R . .
C20 C 0.6501(4) 1.1561(6) 0.4346(2) 0.0487(12) Uani 1 1 d . . .
H20A H 0.6406 1.0627 0.4573 0.073 Uiso 1 1 calc R . .
H20B H 0.6350 1.2404 0.4613 0.073 Uiso 1 1 calc R . .
H20C H 0.7186 1.1630 0.4292 0.073 Uiso 1 1 calc R . .
C19 C 0.4129(4) 1.2204(7) 0.1062(2) 0.0558(14) Uani 1 1 d . . .
H19A H 0.4501 1.3133 0.1155 0.084 Uiso 1 1 calc R . .
H19B H 0.3581 1.2355 0.0684 0.084 Uiso 1 1 calc R . .
H19C H 0.4562 1.1419 0.0952 0.084 Uiso 1 1 calc R . .
O1 O 0.5971(3) 0.5404(4) 0.03791(17) 0.0522(9) Uani 1 1 d G . .
H1A H 0.6446 0.4877 0.0279 0.078 Uiso 1 1 d G . .
H1B H 0.5619 0.5773 0.0018 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 Cl1 2.4163(9) . ?
Ru1 N2 2.080(3) . ?
Ru1 N1 2.115(3) . ?
Ru1 C15 2.190(4) . ?
Ru1 C11 2.208(4) . ?
Ru1 C13 2.206(4) . ?
Ru1 C16 2.184(4) . ?
Ru1 C14 2.240(4) . ?
Ru1 C12 2.169(4) . ?
P1 F2 1.588(3) . ?
P1 F6 1.595(3) . ?
P1 F4A 1.632(10) . ?
P1 F4B 1.576(7) . ?
P1 F4C 1.706(10) . ?
P1 F5A 1.699(8) . ?
P1 F5B 1.631(7) . ?
P1 F5C 1.583(8) . ?
P1 F3 1.599(3) . ?
P1 F1 1.583(4) . ?
F4A F4C 1.036(13) . ?
F4B F4C 0.568(11) . ?
F5A F5C 1.016(12) . ?
F5B F5C 0.571(9) . ?
N2 C8 1.333(4) . ?
N2 C10 1.367(5) . ?
N1 C1 1.444(4) . ?
N1 C7 1.284(4) . ?
C15 C16 1.393(6) . ?
C15 C14 1.405(6) . ?
N3 C8 1.349(4) . ?
N3 C9 1.365(5) . ?
C8 C7 1.430(5) . ?
C11 C16 1.425(6) . ?
C11 C12 1.409(6) . ?
C11 C17 1.528(5) . ?
C13 C14 1.379(6) . ?
C13 C12 1.418(6) . ?
C1 C2 1.385(5) . ?
C1 C6 1.387(5) . ?
C14 C20 1.526(5) . ?
C3 C2 1.386(5) . ?
C3 C4 1.384(6) . ?
C9 C10 1.374(5) . ?
C4 C5 1.384(6) . ?
C5 C6 1.379(5) . ?
C17 C18 1.535(6) . ?
C17 C19 1.513(7) . ?

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
N2 Ru1 Cl1 84.97(8) . . ?
N2 Ru1 N1 76.46(11) . . ?
N2 Ru1 C15 119.28(14) . . ?
N2 Ru1 C11 95.83(13) . . ?
N2 Ru1 C13 160.39(15) . . ?
N2 Ru1 C16 94.98(12) . . ?
N2 Ru1 C14 155.65(15) . . ?
N2 Ru1 C12 122.68(14) . . ?
N1 Ru1 Cl1 87.19(8) . . ?
N1 Ru1 C15 164.25(14) . . ?
N1 Ru1 C11 112.69(13) . . ?
N1 Ru1 C13 99.09(14) . . ?
N1 Ru1 C16 149.23(13) . . ?
N1 Ru1 C14 127.41(15) . . ?
N1 Ru1 C12 92.15(13) . . ?
C15 Ru1 Cl1 94.19(10) . . ?
C15 Ru1 C11 67.75(14) . . ?
C15 Ru1 C13 66.04(16) . . ?
C15 Ru1 C14 36.96(16) . . ?
C11 Ru1 Cl1 159.78(11) . . ?
C11 Ru1 C14 79.90(14) . . ?
C13 Ru1 Cl1 114.13(12) . . ?
C13 Ru1 C11 67.93(15) . . ?
C13 Ru1 C14 36.13(16) . . ?
C16 Ru1 Cl1 121.92(11) . . ?
C16 Ru1 C15 37.12(15) . . ?
C16 Ru1 C11 37.87(15) . . ?
C16 Ru1 C13 79.03(14) . . ?
C16 Ru1 C14 66.91(15) . . ?
C14 Ru1 Cl1 91.04(10) . . ?
C12 Ru1 Cl1 151.39(12) . . ?
C12 Ru1 C15 79.15(14) . . ?
C12 Ru1 C11 37.55(16) . . ?
C12 Ru1 C13 37.80(16) . . ?
C12 Ru1 C16 67.37(15) . . ?
C12 Ru1 C14 66.86(15) . . ?
F2 P1 F6 90.05(14) . . ?
F2 P1 F4A 161.4(4) . . ?
F2 P1 F4C 162.5(4) . . ?
F2 P1 F5A 87.1(3) . . ?
F2 P1 F5B 88.0(3) . . ?
F2 P1 F3 88.51(17) . . ?
F6 P1 F4A 94.8(4) . . ?
F6 P1 F4C 83.7(4) . . ?
F6 P1 F5A 162.9(3) . . ?
F6 P1 F5B 177.8(3) . . ?
F6 P1 F3 88.96(17) . . ?
F4A P1 F4C 36.1(5) . . ?
F4A P1 F5A 83.0(4) . . ?
F4B P1 F2 177.7(4) . . ?
F4B P1 F6 89.4(3) . . ?
F4B P1 F4A 16.7(4) . . ?
F4B P1 F4C 19.4(4) . . ?
F4B P1 F5A 92.8(4) . . ?
F4B P1 F5B 92.6(4) . . ?
F4B P1 F5C 85.7(4) . . ?
F4B P1 F3 89.3(4) . . ?
F4B P1 F1 93.1(4) . . ?
F5A P1 F4C 103.6(5) . . ?
F5B P1 F4A 86.8(4) . . ?
F5B P1 F4C 98.5(4) . . ?
F5B P1 F5A 15.9(4) . . ?
F5C P1 F2 95.5(3) . . ?
F5C P1 F6 161.2(4) . . ?
F5C P1 F4A 85.6(4) . . ?
F5C P1 F4C 85.7(5) . . ?
F5C P1 F5A 35.8(4) . . ?
F5C P1 F5B 20.4(3) . . ?
F5C P1 F3 109.1(4) . . ?
F3 P1 F4A 73.7(4) . . ?
F3 P1 F4C 107.7(4) . . ?
F3 P1 F5A 74.1(3) . . ?
F3 P1 F5B 90.0(4) . . ?
F1 P1 F2 89.11(17) . . ?
F1 P1 F6 89.8(2) . . ?
F1 P1 F4A 108.8(4) . . ?
F1 P1 F4C 74.5(4) . . ?
F1 P1 F5A 107.1(4) . . ?
F1 P1 F5B 91.2(4) . . ?
F1 P1 F5C 72.4(4) . . ?
F1 P1 F3 177.3(2) . . ?
F4C F4A P1 75.9(7) . . ?
F4C F4B P1 93.3(15) . . ?
F4A F4C P1 68.0(7) . . ?
F4B F4C P1 67.3(14) . . ?
F4B F4C F4A 1.0(14) . . ?
F5C F5A P1 65.9(6) . . ?
F5C F5B P1 75.1(12) . . ?
F5A F5C P1 78.3(6) . . ?
F5B F5C P1 84.5(12) . . ?
F5B F5C F5A 10.4(12) . . ?
C8 N2 Ru1 113.8(2) . . ?
C8 N2 C10 107.0(3) . . ?
C10 N2 Ru1 139.1(3) . . ?
C1 N1 Ru1 124.2(2) . . ?
C7 N1 Ru1 116.6(2) . . ?
C7 N1 C1 119.2(3) . . ?
C16 C15 Ru1 71.2(2) . . ?
C16 C15 C14 121.4(4) . . ?
C14 C15 Ru1 73.5(2) . . ?
C8 N3 C9 107.4(3) . . ?
N2 C8 N3 110.3(3) . . ?
N2 C8 C7 118.2(3) . . ?
N3 C8 C7 131.4(3) . . ?
C16 C11 Ru1 70.2(2) . . ?
C16 C11 C17 126.1(4) . . ?
C12 C11 Ru1 69.7(2) . . ?
C12 C11 C16 116.8(3) . . ?
C12 C11 C17 117.0(4) . . ?
C17 C11 Ru1 134.1(3) . . ?
C14 C13 Ru1 73.3(2) . . ?
C14 C13 C12 120.6(4) . . ?
C12 C13 Ru1 69.7(2) . . ?
C2 C1 N1 120.7(3) . . ?
C2 C1 C6 120.7(3) . . ?
C6 C1 N1 118.7(3) . . ?
C15 C16 Ru1 71.7(2) . . ?
C15 C16 C11 120.9(4) . . ?
C11 C16 Ru1 72.0(2) . . ?
N1 C7 C8 114.6(3) . . ?
C15 C14 Ru1 69.6(2) . . ?
C15 C14 C20 120.2(4) . . ?
C13 C14 Ru1 70.6(2) . . ?
C13 C14 C15 118.7(4) . . ?
C13 C14 C20 121.1(4) . . ?
C20 C14 Ru1 130.5(3) . . ?
C11 C12 Ru1 72.7(2) . . ?
C11 C12 C13 121.5(4) . . ?
C13 C12 Ru1 72.5(2) . . ?
C4 C3 C2 120.5(3) . . ?
N3 C9 C10 107.0(3) . . ?
N2 C10 C9 108.2(3) . . ?
C1 C2 C3 119.2(3) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 120.6(4) . . ?
C5 C6 C1 119.4(4) . . ?
C11 C17 C18 108.2(3) . . ?
C19 C17 C11 114.0(4) . . ?
C19 C17 C18 111.4(4) . . ?

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
17 2 6 0.1327 16.9922 2.0019 5.9818 0.2193 0.8127 0.5100
-14 -8 8 0.1034 -13.9804 -7.9932 8.0066 -0.8244 -0.4618 -0.2725
-5 -8 -18 0.1203 -5.0001 -7.9936 -17.9739 -0.2193 -0.9044 0.3325
10 -11 -3 0.1903 10.0028 -10.9856 -2.9962 -0.5086 -0.0317 0.8932
-19 2 2 0.0964 -18.9902 1.9938 2.0090 -0.1458 -0.5447 -0.8401
1 9 19 0.1470 1.0020 8.9917 18.9748 0.2138 0.8218 -0.5402
16 3 9 0.1152 15.9935 3.0009 8.9788 0.2126 0.8915 0.3983
-19 2 1 0.1033 -18.9907 1.9937 1.0100 -0.1268 -0.5736 -0.8302
0 9 19 0.1536 0.0025 8.9915 18.9755 0.2016 0.7873 -0.5788
2 -12 -10 0.1681 2.0042 -11.9869 -9.9836 -0.5360 -0.5367 0.6971
2 9 19 0.1459 2.0014 8.9919 18.9742 0.2261 0.8563 -0.5016
13 -8 -14 0.1832 12.9922 -7.9894 -13.9894 -0.0748 -0.1678 0.9878
2 9 19 0.1490 2.0014 8.9919 18.9742 0.2261 0.8563 -0.5016
18 4 -5 0.1482 17.9836 3.9989 -5.0095 0.5660 0.5813 0.5708
-9 -10 -4 0.1287 -8.9882 -9.9910 -3.9836 -0.6599 -0.6896 0.1262
0 12 9 0.1397 -0.0059 11.9872 8.9832 0.5796 0.5767 -0.6100
16 2 -19 0.1460 15.9786 1.9995 -18.9932 0.6828 0.0542 0.7191
3 11 -12 0.1399 2.9815 10.9871 -11.9975 0.9534 0.0456 -0.2427
-5 -11 13 0.1488 -4.9799 -10.9874 12.9979 -0.9969 -0.0856 0.1556
-19 0 8 0.0968 -18.9850 -0.0034 8.0045 -0.3851 -0.4236 -0.8128
-17 -1 19 0.1360 -16.9789 -1.0008 18.9932 -0.6325 -0.0624 -0.8011
-10 11 3 0.1352 -10.0028 10.9856 2.9962 0.5086 0.0317 -0.8932
4 0 -28 0.1195 3.9820 -0.0017 -27.9752 0.5818 -0.6730 0.4318
8 -2 -27 0.1147 7.9821 -1.9985 -26.9775 0.4867 -0.5587 0.6631
13 -7 10 0.1565 13.0048 -6.9883 9.9864 -0.4689 0.5536 0.7066
-6 1 28 0.1509 -5.9818 1.0001 27.9759 -0.5438 0.6303 -0.5524
-15 7 4 0.1171 -14.9958 6.9892 4.0012 0.1780 -0.2171 -0.9225
-19 2 2 0.1015 -18.9902 1.9938 2.0090 -0.1458 -0.5447 -0.8401
-3 3 -26 0.1247 -3.0158 2.9936 -25.9747 0.6457 -0.7775 0.0116
-1 -8 -21 0.0984 -1.0040 -7.9930 -20.9735 -0.1132 -0.8534 0.5166
2 -3 26 0.1431 2.0163 -2.9938 25.9753 -0.6579 0.7430 -0.0502
15 -7 -12 0.1837 14.9913 -6.9899 -11.9934 -0.0258 -0.0146 1.0018
-15 -2 -11 0.1029 -14.9961 -2.0020 -10.9782 -0.0997 -0.8886 -0.3833


_check_cif_alert_explanations    
;
PLAT417_ALERT_2_B Short Inter D-H..H-D H1B .. H3 .. 2.04 Ang.
comment: Short contact between hydrogen of water (H1B) with H-N (H3) of complex.
;
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1431154'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-04-06 downloaded from the CCDC.
;
_audit_creation_date             2015-02-04
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C22 H27 Cl N3 Ru, F6 P'
_chemical_formula_sum            'C22 H27 Cl F6 N3 P Ru'
_chemical_formula_weight         614.96
_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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   8.7779(4)
_cell_length_b                   12.0974(6)
_cell_length_c                   12.3892(5)
_cell_angle_alpha                113.365(4)
_cell_angle_beta                 93.289(4)
_cell_angle_gamma                97.822(4)
_cell_volume                     1187.48(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5244
_cell_measurement_temperature    99.8(4)
_cell_measurement_theta_max      24.9780
_cell_measurement_theta_min      1.7910
_exptl_absorpt_coefficient_mu    0.904
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange


_exptl_crystal_description       rod
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.2823
_exptl_crystal_size_mid          0.1938
_exptl_crystal_size_min          0.1006
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7744
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.80
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.8(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9998
_diffrn_measured_fraction_theta_max 0.9998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   68.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   90.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega   24.00  111.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   38.0000  -30.0000 87

#__ type_ start__ end____ width___ exp.time_
  3 omega   33.00   73.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  -77.0000   30.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega   12.00   98.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  5 omega   57.00  121.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00  120.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100  178.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   12.00  105.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       30.5100   57.0000 -180.0000 93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0749852000
_diffrn_orient_matrix_UB_12      0.0123696000
_diffrn_orient_matrix_UB_13      -0.0099896000
_diffrn_orient_matrix_UB_21      0.0294868000
_diffrn_orient_matrix_UB_22      0.0636420000
_diffrn_orient_matrix_UB_23      0.0267480000
_diffrn_orient_matrix_UB_31      0.0161761000
_diffrn_orient_matrix_UB_32      -0.0015629000
_diffrn_orient_matrix_UB_33      -0.0559770000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3857
_reflns_number_total             4201
_reflns_odcompleteness_completeness 86.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4201
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0191P)²+0.8593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0652
_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     iterative
_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_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25191(2) 0.280220(19) 0.375263(17) 0.01084(8) Uani 1 1 d . . .
Cl1 Cl 0.23835(7) 0.49390(6) 0.43656(5) 0.01577(15) Uani 1 1 d . . .
P1 P 0.74917(8) 0.28740(7) 0.82378(6) 0.01649(17) Uani 1 1 d . . .
F1 F 0.87583(19) 0.40209(15) 0.83130(16) 0.0313(4) Uani 1 1 d . . .
F2 F 0.6260(2) 0.17369(16) 0.81551(16) 0.0343(5) Uani 1 1 d . . .
F3 F 0.8838(2) 0.20567(16) 0.79946(18) 0.0367(5) Uani 1 1 d . . .
F4 F 0.61829(18) 0.37064(16) 0.84551(14) 0.0255(4) Uani 1 1 d . . .
F5 F 0.7867(2) 0.32896(18) 0.96220(15) 0.0355(5) Uani 1 1 d . . .
F6 F 0.7144(2) 0.24675(19) 0.68338(15) 0.0396(5) Uani 1 1 d . . .
N1 N 0.2586(2) 0.32194(19) 0.55526(18) 0.0125(5) Uani 1 1 d . . .
N3 N 0.0140(2) 0.24819(19) 0.39969(18) 0.0117(5) Uani 1 1 d . . .
N2 N 0.1353(3) 0.3584(2) 0.71252(18) 0.0150(5) Uani 1 1 d . . .
H2 H 0.0614 0.3661 0.7562 0.018 Uiso 1 1 calc R . .
C1 C 0.1197(3) 0.3242(2) 0.5944(2) 0.0134(6) Uani 1 1 d . . .
C4 C -0.0154(3) 0.2819(2) 0.5083(2) 0.0133(6) Uani 1 1 d . . .
H4 H -0.1156 0.2790 0.5288 0.016 Uiso 1 1 calc R . .
C13 C 0.3265(3) 0.2664(2) 0.2007(2) 0.0144(6) Uani 1 1 d . . .
C2 C 0.3659(3) 0.3572(2) 0.6525(2) 0.0154(6) Uani 1 1 d . . .
H2A H 0.4727 0.3652 0.6521 0.019 Uiso 1 1 calc R . .
C15 C 0.2616(3) 0.0916(2) 0.2552(2) 0.0158(6) Uani 1 1 d . . .
H15 H 0.1955 0.0196 0.2429 0.019 Uiso 1 1 calc R . .
C19 C 0.3003(3) 0.3402(3) 0.1294(2) 0.0168(6) Uani 1 1 d . . .
H19 H 0.2959 0.4236 0.1855 0.020 Uiso 1 1 calc R . .
C16 C 0.3910(3) 0.1340(2) 0.3431(2) 0.0146(6) Uani 1 1 d . . .
C17 C 0.4893(3) 0.2459(2) 0.3597(2) 0.0149(6) Uani 1 1 d . . .
H17 H 0.5760 0.2757 0.4164 0.018 Uiso 1 1 calc R . .
C5 C -0.1105(3) 0.1757(2) 0.3058(2) 0.0128(6) Uani 1 1 d . . .
C3 C 0.2900(3) 0.3789(2) 0.7504(2) 0.0173(6) Uani 1 1 d . . .
H3 H 0.3350 0.4029 0.8278 0.021 Uiso 1 1 calc R . .
C6 C -0.1681(3) 0.2243(2) 0.2291(2) 0.0137(6) Uani 1 1 d . . .
C18 C 0.4570(3) 0.3104(2) 0.2927(2) 0.0149(6) Uani 1 1 d . . .
H18 H 0.5210 0.3839 0.3073 0.018 Uiso 1 1 calc R . .
C14 C 0.2301(3) 0.1567(2) 0.1848(2) 0.0139(6) Uani 1 1 d . . .
H14 H 0.1444 0.1261 0.1273 0.017 Uiso 1 1 calc R . .
C20 C 0.4412(3) 0.3468(3) 0.0623(2) 0.0196(6) Uani 1 1 d . . .
H20A H 0.5341 0.3781 0.1174 0.029 Uiso 1 1 calc R . .
H20B H 0.4305 0.4000 0.0228 0.029 Uiso 1 1 calc R . .
H20C H 0.4468 0.2665 0.0048 0.029 Uiso 1 1 calc R . .
C10 C -0.1637(3) 0.0553(2) 0.2918(2) 0.0148(6) Uani 1 1 d . . .
C9 C -0.2751(3) -0.0182(3) 0.1965(2) 0.0181(6) Uani 1 1 d . . .
H9 H -0.3138 -0.0976 0.1863 0.022 Uiso 1 1 calc R . .
C12 C -0.1032(3) 0.0036(3) 0.3759(2) 0.0214(6) Uani 1 1 d . . .
H12A H 0.0077 0.0250 0.3906 0.032 Uiso 1 1 calc R . .
H12B H -0.1327 -0.0837 0.3409 0.032 Uiso 1 1 calc R . .
H12C H -0.1463 0.0369 0.4492 0.032 Uiso 1 1 calc R . .
C11 C -0.1235(3) 0.3564(2) 0.2538(2) 0.0163(6) Uani 1 1 d . . .
H11A H -0.1710 0.4048 0.3206 0.024 Uiso 1 1 calc R . .
H11B H -0.1580 0.3697 0.1857 0.024 Uiso 1 1 calc R . .
H11C H -0.0129 0.3797 0.2710 0.024 Uiso 1 1 calc R . .
C7 C -0.2767(3) 0.1450(3) 0.1325(2) 0.0178(6) Uani 1 1 d . . .
H7 H -0.3140 0.1732 0.0781 0.021 Uiso 1 1 calc R . .
C22 C 0.4240(3) 0.0680(3) 0.4194(2) 0.0210(6) Uani 1 1 d . . .
H22A H 0.4588 0.1263 0.4992 0.032 Uiso 1 1 calc R . .
H22B H 0.5031 0.0202 0.3895 0.032 Uiso 1 1 calc R . .
H22C H 0.3313 0.0151 0.4183 0.032 Uiso 1 1 calc R . .
C21 C 0.1516(3) 0.2936(3) 0.0436(2) 0.0236(7) Uani 1 1 d . . .
H21A H 0.1569 0.2150 -0.0171 0.035 Uiso 1 1 calc R . .
H21B H 0.1392 0.3500 0.0082 0.035 Uiso 1 1 calc R . .
H21C H 0.0649 0.2865 0.0857 0.035 Uiso 1 1 calc R . .
C8 C -0.3289(3) 0.0263(3) 0.1167(2) 0.0212(6) Uani 1 1 d . . .
H8 H -0.4009 -0.0245 0.0520 0.025 Uiso 1 1 calc R . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4104(7) . ?
Ru1 N1 2.077(2) . ?
Ru1 N3 2.133(2) . ?
Ru1 C13 2.245(2) . ?
Ru1 C15 2.192(3) . ?
Ru1 C16 2.205(3) . ?
Ru1 C17 2.184(3) . ?
Ru1 C18 2.179(3) . ?
Ru1 C14 2.216(2) . ?
P1 F1 1.6234(17) . ?
P1 F2 1.5944(18) . ?
P1 F3 1.6088(18) . ?
P1 F4 1.5943(17) . ?
P1 F5 1.5838(18) . ?
P1 F6 1.6063(18) . ?
N1 C1 1.338(3) . ?
N1 C2 1.369(3) . ?
N3 C4 1.295(3) . ?
N3 C5 1.449(3) . ?
N2 C1 1.346(3) . ?
N2 C3 1.367(3) . ?
C1 C4 1.436(4) . ?
C13 C19 1.512(4) . ?
C13 C18 1.449(4) . ?
C13 C14 1.409(4) . ?
C2 C3 1.368(4) . ?
C15 C16 1.413(4) . ?
C15 C14 1.426(4) . ?
C19 C20 1.540(4) . ?
C19 C21 1.522(4) . ?
C16 C17 1.435(4) . ?
C16 C22 1.498(4) . ?
C17 C18 1.387(4) . ?
C5 C6 1.405(4) . ?
C5 C10 1.404(4) . ?
C6 C11 1.494(4) . ?
C6 C7 1.403(4) . ?
C10 C9 1.392(4) . ?
C10 C12 1.517(4) . ?
C9 C8 1.388(4) . ?
C7 C8 1.378(4) . ?

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
N1 Ru1 Cl1 83.66(6) . . ?
N1 Ru1 N3 76.27(8) . . ?
N1 Ru1 C13 160.95(9) . . ?
N1 Ru1 C15 118.06(9) . . ?
N1 Ru1 C16 93.62(9) . . ?
N1 Ru1 C17 96.53(9) . . ?
N1 Ru1 C18 122.94(9) . . ?
N1 Ru1 C14 155.10(9) . . ?
N3 Ru1 Cl1 88.83(6) . . ?
N3 Ru1 C13 122.23(9) . . ?
N3 Ru1 C15 96.41(9) . . ?
N3 Ru1 C16 119.86(9) . . ?
N3 Ru1 C17 157.29(9) . . ?
N3 Ru1 C18 159.99(9) . . ?
N3 Ru1 C14 97.71(9) . . ?
C13 Ru1 Cl1 91.71(7) . . ?
C15 Ru1 Cl1 158.27(7) . . ?
C15 Ru1 C13 67.66(10) . . ?
C15 Ru1 C16 37.50(10) . . ?
C15 Ru1 C14 37.74(10) . . ?
C16 Ru1 Cl1 149.78(7) . . ?
C16 Ru1 C13 81.11(10) . . ?
C16 Ru1 C14 68.11(10) . . ?
C17 Ru1 Cl1 112.05(7) . . ?
C17 Ru1 C13 68.06(10) . . ?
C17 Ru1 C15 67.63(10) . . ?
C17 Ru1 C16 38.18(10) . . ?
C17 Ru1 C14 79.68(10) . . ?
C18 Ru1 Cl1 88.06(7) . . ?
C18 Ru1 C13 38.19(9) . . ?
C18 Ru1 C15 79.81(10) . . ?
C18 Ru1 C16 68.18(10) . . ?
C18 Ru1 C17 37.07(10) . . ?
C18 Ru1 C14 67.25(9) . . ?
C14 Ru1 Cl1 120.71(7) . . ?
C14 Ru1 C13 36.81(10) . . ?
F2 P1 F1 179.33(11) . . ?
F2 P1 F3 90.61(10) . . ?
F2 P1 F4 90.90(10) . . ?
F2 P1 F6 90.52(10) . . ?
F3 P1 F1 88.77(10) . . ?
F4 P1 F1 89.71(9) . . ?
F4 P1 F3 178.15(10) . . ?
F4 P1 F6 90.24(10) . . ?
F5 P1 F1 89.73(10) . . ?
F5 P1 F2 90.54(11) . . ?
F5 P1 F3 90.88(11) . . ?
F5 P1 F4 90.18(10) . . ?
F5 P1 F6 178.85(11) . . ?
F6 P1 F1 89.21(10) . . ?
F6 P1 F3 88.68(11) . . ?
C1 N1 Ru1 114.22(17) . . ?
C1 N1 C2 106.6(2) . . ?
C2 N1 Ru1 139.02(18) . . ?
C4 N3 Ru1 116.08(17) . . ?
C4 N3 C5 118.2(2) . . ?
C5 N3 Ru1 124.93(15) . . ?
C1 N2 C3 107.6(2) . . ?
N1 C1 N2 110.3(2) . . ?
N1 C1 C4 118.0(2) . . ?
N2 C1 C4 131.4(2) . . ?
N3 C4 C1 114.4(2) . . ?
C19 C13 Ru1 131.21(17) . . ?
C18 C13 Ru1 68.46(14) . . ?
C18 C13 C19 119.0(2) . . ?
C14 C13 Ru1 70.49(14) . . ?
C14 C13 C19 124.1(2) . . ?
C14 C13 C18 116.9(2) . . ?
N1 C2 C3 108.7(2) . . ?
C16 C15 Ru1 71.75(15) . . ?
C16 C15 C14 121.4(2) . . ?
C14 C15 Ru1 72.07(15) . . ?
C13 C19 C20 108.7(2) . . ?
C13 C19 C21 115.1(2) . . ?
C21 C19 C20 110.1(2) . . ?
C15 C16 Ru1 70.74(15) . . ?
C15 C16 C17 117.5(2) . . ?
C15 C16 C22 122.1(2) . . ?
C17 C16 Ru1 70.12(15) . . ?
C17 C16 C22 120.4(2) . . ?
C22 C16 Ru1 128.80(18) . . ?
C16 C17 Ru1 71.70(15) . . ?
C18 C17 Ru1 71.29(15) . . ?
C18 C17 C16 121.1(2) . . ?
C6 C5 N3 120.0(2) . . ?
C10 C5 N3 117.6(2) . . ?
C10 C5 C6 122.3(2) . . ?
N2 C3 C2 106.8(2) . . ?
C5 C6 C11 121.3(2) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C11 121.5(2) . . ?
C13 C18 Ru1 73.35(14) . . ?
C17 C18 Ru1 71.64(15) . . ?
C17 C18 C13 121.9(2) . . ?
C13 C14 Ru1 72.70(14) . . ?
C13 C14 C15 121.3(2) . . ?
C15 C14 Ru1 70.19(14) . . ?
C5 C10 C12 122.3(2) . . ?
C9 C10 C5 118.2(2) . . ?
C9 C10 C12 119.6(2) . . ?
C8 C9 C10 120.5(3) . . ?
C8 C7 C6 121.2(3) . . ?
C7 C8 C9 120.6(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
3 -6 -12 0.0615 3.0058 -6.0121 -11.9891 -0.1800 -0.6147 0.7291
-9 -9 10 0.0638 -9.0147 -8.9931 9.9915 0.4649 -0.5709 -0.6911
5 -6 -12 0.0558 5.0089 -6.0126 -11.9884 -0.3302 -0.5556 0.7615
10 8 -4 0.1260 10.0156 7.9970 -3.9954 -0.6122 0.6974 0.3732
3 -1 16 0.0450 3.0031 -0.9889 15.9894 -0.3971 0.4533 -0.8449
0 3 -17 0.0487 0.0016 2.9880 -16.9881 0.2065 -0.2642 0.9463
7 -14 10 0.0909 7.0100 -13.9991 9.9976 -0.7987 -0.4168 -0.4244
10 -9 -5 0.0938 10.0160 -9.0097 -4.9914 -0.8126 -0.4116 0.4555
0 10 -17 0.0674 0.0015 9.9904 -16.9894 0.2932 0.1814 0.9354
-2 13 6 0.0737 -2.0038 13.0097 5.9925 0.2513 0.9292 -0.3882
-3 -4 17 0.0512 -3.0062 -3.9875 16.9873 0.0064 0.1120 -0.9933
3 -17 6 0.0970 3.0043 -17.0021 5.9998 -0.4955 -0.8330 -0.2607
-3 -12 16 0.0784 -3.0060 -11.9911 15.9896 -0.0827 -0.4241 -0.9249
-10 8 6 0.1138 -10.0161 8.0101 5.9908 0.7903 0.3747 -0.5099
1 -15 0 0.0985 1.0017 -15.0055 0.0032 -0.2608 -0.9254 0.0395
3 12 -16 0.0859 3.0060 11.9911 -15.9896 0.0827 0.4241 0.9249
-1 15 2 0.0760 -1.0019 15.0070 1.9953 0.2408 0.9789 -0.1514

