# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_C29H39Cl5N7O3PRu

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H39 Cl5 N7 O3 P Ru'
_chemical_formula_weight         842.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

loop_
_symmetry_equiv_pos_as_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                   10.4643(4)
_cell_length_b                   12.9834(5)
_cell_length_c                   27.5941(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.0050(10)
_cell_angle_gamma                90.00
_cell_volume                     3692.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9329
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      36.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7447
_exptl_absorpt_correction_T_max  0.8316
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51560
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0112
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         3.38
_diffrn_reflns_theta_max         26.37
_reflns_number_total             7523
_reflns_number_gt                7109
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0882P)²+13.2652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0
_refine_ls_number_reflns         7523
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1428
_refine_ls_wR_factor_gt          0.1409
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.42738(2) 0.418367(19) 0.334574(9) 0.01655(11) Uani 1 1 d . . .
Cl1 Cl 0.67786(7) 0.16791(6) 0.57617(3) 0.01745(17) Uani 1 1 d . . .
Cl2 Cl 0.82440(17) 0.94363(15) 0.48183(5) 0.0666(4) Uani 1 1 d . . .
Cl3 Cl 0.86039(19) 0.80778(14) 0.56563(8) 0.0824(6) Uani 1 1 d . . .
Cl4 Cl 0.76181(17) 0.10001(13) 0.37611(6) 0.0674(4) Uani 1 1 d . . .
Cl5 Cl 0.81059(13) 0.13065(9) 0.27666(5) 0.0474(3) Uani 1 1 d . . .
P1 P 0.46714(8) 0.38493(7) 0.26087(3) 0.01766(18) Uani 1 1 d . . .
O1 O 0.4277(3) 0.4702(2) 0.21899(9) 0.0278(6) Uani 1 1 d . . .
O2 O 0.3991(3) 0.2831(2) 0.23452(9) 0.0292(6) Uani 1 1 d . . .
O3 O 0.6178(2) 0.3644(2) 0.25649(9) 0.0293(6) Uani 1 1 d . . .
N1 N 0.3817(3) 0.4434(2) 0.40602(11) 0.0223(6) Uani 1 1 d . . .
N2 N 0.4385(3) 0.3836(2) 0.44428(11) 0.0209(6) Uani 1 1 d . . .
N3 N 0.6233(3) 0.4116(2) 0.37639(11) 0.0205(6) Uani 1 1 d . . .
N4 N 0.6433(3) 0.3540(2) 0.41870(10) 0.0208(6) Uani 1 1 d . . .
N5 N 0.4177(3) 0.2641(2) 0.35274(10) 0.0192(6) Uani 1 1 d . . .
N6 N 0.4710(3) 0.2328(2) 0.39922(10) 0.0196(6) Uani 1 1 d . . .
N7 N 0.4378(3) 0.5721(2) 0.32392(11) 0.0226(6) Uani 1 1 d . . .
C1 C 0.2311(3) 0.4232(3) 0.30601(13) 0.0201(7) Uani 1 1 d . . .
C2 C 0.1451(4) 0.3620(3) 0.32757(14) 0.0276(8) Uani 1 1 d . . .
H2 H 0.1799 0.3138 0.3522 0.033 Uiso 1 1 calc R . .
C3 C 0.0108(4) 0.3696(3) 0.31408(15) 0.0320(8) Uani 1 1 d . . .
H3 H -0.0436 0.3267 0.3296 0.038 Uiso 1 1 calc R . .
C4 C -0.0443(4) 0.4385(3) 0.27845(15) 0.0319(8) Uani 1 1 d . . .
H4 H -0.1358 0.4444 0.2695 0.038 Uiso 1 1 calc R . .
C5 C 0.0385(4) 0.4993(3) 0.25605(15) 0.0295(8) Uani 1 1 d . . .
H5 H 0.0029 0.5468 0.2311 0.035 Uiso 1 1 calc R . .
C6 C 0.1719(4) 0.4916(3) 0.26957(13) 0.0238(7) Uani 1 1 d . . .
H6 H 0.2254 0.5343 0.2536 0.029 Uiso 1 1 calc R . .
C7 C 0.4459(4) 0.4413(3) 0.16959(13) 0.0246(7) Uani 1 1 d . . .
H7A H 0.4964 0.4955 0.1562 0.030 Uiso 1 1 calc R . .
H7B H 0.3602 0.4360 0.1479 0.030 Uiso 1 1 calc R . .
C8 C 0.6437(4) 0.3473(3) 0.20674(13) 0.0288(8) Uani 1 1 d . . .
H8A H 0.6950 0.2834 0.2061 0.035 Uiso 1 1 calc R . .
H8B H 0.6955 0.4054 0.1972 0.035 Uiso 1 1 calc R . .
C9 C 0.4324(4) 0.2551(3) 0.18717(13) 0.0284(8) Uani 1 1 d . . .
H9A H 0.3520 0.2467 0.1626 0.034 Uiso 1 1 calc R . .
H9B H 0.4794 0.1886 0.1902 0.034 Uiso 1 1 calc R . .
C10 C 0.5172(4) 0.3382(3) 0.16995(13) 0.0237(7) Uani 1 1 d . . .
C11 C 0.5436(4) 0.3172(3) 0.11734(14) 0.0320(8) Uani 1 1 d . . .
H11A H 0.4605 0.3225 0.0940 0.038 Uiso 1 1 calc R . .
H11B H 0.6017 0.3719 0.1087 0.038 Uiso 1 1 calc R . .
C12 C 0.6048(6) 0.2126(4) 0.11006(19) 0.0551(14) Uani 1 1 d . . .
H12A H 0.6874 0.2061 0.1329 0.083 Uiso 1 1 calc R . .
H12B H 0.6204 0.2070 0.0761 0.083 Uiso 1 1 calc R . .
H12C H 0.5459 0.1575 0.1165 0.083 Uiso 1 1 calc R . .
C13 C 0.3833(4) 0.3979(3) 0.48526(14) 0.0262(7) Uani 1 1 d . . .
C14 C 0.2900(4) 0.4721(3) 0.47254(14) 0.0312(8) Uani 1 1 d . . .
H14 H 0.2347 0.5002 0.4931 0.037 Uiso 1 1 calc R . .
C15 C 0.2918(4) 0.4985(3) 0.42346(15) 0.0308(8) Uani 1 1 d . . .
H15 H 0.2370 0.5484 0.4052 0.037 Uiso 1 1 calc R . .
C16 C 0.4214(4) 0.3404(4) 0.53220(14) 0.0359(9) Uani 1 1 d . . .
H16A H 0.3825 0.2716 0.5289 0.054 Uiso 1 1 calc R . .
H16B H 0.3907 0.3776 0.5589 0.054 Uiso 1 1 calc R . .
H16C H 0.5161 0.3342 0.5397 0.054 Uiso 1 1 calc R . .
C17 C 0.7719(3) 0.3493(3) 0.43936(13) 0.0245(7) Uani 1 1 d . . .
C18 C 0.8356(4) 0.4083(3) 0.40999(15) 0.0294(8) Uani 1 1 d . . .
H18 H 0.9262 0.4218 0.4147 0.035 Uiso 1 1 calc R . .
C19 C 0.7408(4) 0.4449(3) 0.37170(14) 0.0259(7) Uani 1 1 d . . .
H19 H 0.7581 0.4879 0.3457 0.031 Uiso 1 1 calc R . .
C20 C 0.8223(4) 0.2859(4) 0.48394(15) 0.0345(9) Uani 1 1 d . . .
H20A H 0.7765 0.3048 0.5107 0.052 Uiso 1 1 calc R . .
H20B H 0.9154 0.2987 0.4941 0.052 Uiso 1 1 calc R . .
H20C H 0.8080 0.2127 0.4761 0.052 Uiso 1 1 calc R . .
C21 C 0.4502(4) 0.1299(3) 0.40587(13) 0.0230(7) Uani 1 1 d . . .
C22 C 0.3833(4) 0.0946(3) 0.36193(13) 0.0245(7) Uani 1 1 d . . .
H22 H 0.3551 0.0259 0.3544 0.029 Uiso 1 1 calc R . .
C23 C 0.3645(3) 0.1797(3) 0.33020(13) 0.0217(7) Uani 1 1 d . . .
H23 H 0.3198 0.1776 0.2972 0.026 Uiso 1 1 calc R . .
C24 C 0.4958(4) 0.0767(3) 0.45340(15) 0.0326(9) Uani 1 1 d . . .
H24A H 0.5902 0.0838 0.4623 0.049 Uiso 1 1 calc R . .
H24B H 0.4730 0.0035 0.4501 0.049 Uiso 1 1 calc R . .
H24C H 0.4544 0.1077 0.4791 0.049 Uiso 1 1 calc R . .
C25 C 0.4402(4) 0.6589(3) 0.31826(14) 0.0269(8) Uani 1 1 d . . .
C26 C 0.4417(5) 0.7698(3) 0.31108(19) 0.0404(10) Uani 1 1 d . . .
H26A H 0.5239 0.7901 0.3014 0.061 Uiso 1 1 calc R . .
H26B H 0.4326 0.8046 0.3418 0.061 Uiso 1 1 calc R . .
H26C H 0.3695 0.7896 0.2852 0.061 Uiso 1 1 calc R . .
C27 C 0.5323(3) 0.3064(3) 0.43488(12) 0.0201(7) Uani 1 1 d . . .
H27 H 0.5640 0.2689 0.4663 0.024 Uiso 1 1 calc R . .
C28 C 0.7265(4) 0.1758(3) 0.3226(2) 0.0425(11) Uani 1 1 d . . .
H28A H 0.7514 0.2482 0.3307 0.051 Uiso 1 1 calc R . .
H28B H 0.6319 0.1740 0.3101 0.051 Uiso 1 1 calc R . .
C29 C 0.8632(5) 0.9368(4) 0.54602(17) 0.0431(10) Uani 1 1 d . . .
H29A H 0.8000 0.9778 0.5608 0.052 Uiso 1 1 calc R . .
H29B H 0.9506 0.9663 0.5572 0.052 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
Ru N7 2.023(3) . ?
Ru N5 2.071(3) . ?
Ru C1 2.069(4) . ?
Ru N1 2.133(3) . ?
Ru N3 2.172(3) . ?
Ru P1 2.1889(9) . ?
Cl2 C29 1.750(5) . ?
Cl3 C29 1.763(5) . ?
Cl4 C28 1.759(5) . ?
Cl5 C28 1.766(5) . ?
P1 O1 1.602(3) . ?
P1 O2 1.614(3) . ?
P1 O3 1.624(3) . ?
O1 C7 1.458(4) . ?
O2 C9 1.455(4) . ?
O3 C8 1.462(4) . ?
N1 C15 1.335(5) . ?
N1 N2 1.361(4) . ?
N2 C13 1.369(4) . ?
N2 C27 1.457(4) . ?
N3 C19 1.330(5) . ?
N3 N4 1.372(4) . ?
N4 C17 1.369(5) . ?
N4 C27 1.453(4) . ?
N5 C23 1.333(4) . ?
N5 N6 1.368(4) . ?
N6 C21 1.371(5) . ?
N6 C27 1.440(4) . ?
N7 C25 1.140(5) . ?
C1 C6 1.403(5) . ?
C1 C2 1.408(5) . ?
C2 C3 1.393(5) . ?
C3 C4 1.380(6) . ?
C4 C5 1.394(6) . ?
C5 C6 1.384(5) . ?
C7 C10 1.532(5) . ?
C8 C10 1.527(5) . ?
C9 C10 1.524(5) . ?
C10 C11 1.549(5) . ?
C11 C12 1.530(6) . ?
C13 C14 1.373(6) . ?
C13 C16 1.488(6) . ?
C14 C15 1.400(6) . ?
C17 C18 1.369(6) . ?
C17 C20 1.498(5) . ?
C18 C19 1.401(6) . ?
C21 C22 1.370(5) . ?
C21 C24 1.486(5) . ?
C22 C23 1.403(5) . ?
C25 C26 1.454(5) . ?

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
N7 Ru N5 174.39(11) . . ?
N7 Ru C1 89.41(13) . . ?
N5 Ru C1 91.98(12) . . ?
N7 Ru N1 90.60(12) . . ?
N5 Ru N1 83.99(11) . . ?
C1 Ru N1 88.87(13) . . ?
N7 Ru N3 92.70(11) . . ?
N5 Ru N3 85.05(11) . . ?
C1 Ru N3 170.47(12) . . ?
N1 Ru N3 81.82(11) . . ?
N7 Ru P1 92.12(9) . . ?
N5 Ru P1 93.34(8) . . ?
C1 Ru P1 89.34(10) . . ?
N1 Ru P1 176.73(9) . . ?
N3 Ru P1 99.86(8) . . ?
O1 P1 O2 101.73(15) . . ?
O1 P1 O3 101.07(14) . . ?
O2 P1 O3 100.93(15) . . ?
O1 P1 Ru 117.79(10) . . ?
O2 P1 Ru 116.17(10) . . ?
O3 P1 Ru 116.45(10) . . ?
C7 O1 P1 115.9(2) . . ?
C9 O2 P1 117.0(2) . . ?
C8 O3 P1 115.9(2) . . ?
C15 N1 N2 105.4(3) . . ?
C15 N1 Ru 134.4(3) . . ?
N2 N1 Ru 119.5(2) . . ?
N1 N2 C13 111.9(3) . . ?
N1 N2 C27 118.1(3) . . ?
C13 N2 C27 129.4(3) . . ?
C19 N3 N4 104.7(3) . . ?
C19 N3 Ru 137.6(3) . . ?
N4 N3 Ru 117.7(2) . . ?
C17 N4 N3 111.8(3) . . ?
C17 N4 C27 129.3(3) . . ?
N3 N4 C27 118.8(3) . . ?
C23 N5 N6 105.2(3) . . ?
C23 N5 Ru 135.7(2) . . ?
N6 N5 Ru 119.0(2) . . ?
N5 N6 C21 111.5(3) . . ?
N5 N6 C27 120.3(3) . . ?
C21 N6 C27 128.1(3) . . ?
C25 N7 Ru 178.0(3) . . ?
C6 C1 C2 115.2(3) . . ?
C6 C1 Ru 125.3(3) . . ?
C2 C1 Ru 119.2(3) . . ?
C3 C2 C1 122.4(4) . . ?
C4 C3 C2 120.9(4) . . ?
C3 C4 C5 117.9(4) . . ?
C6 C5 C4 121.0(4) . . ?
C5 C6 C1 122.6(3) . . ?
O1 C7 C10 111.2(3) . . ?
O3 C8 C10 110.8(3) . . ?
O2 C9 C10 110.3(3) . . ?
C9 C10 C8 109.4(3) . . ?
C9 C10 C7 108.1(3) . . ?
C8 C10 C7 107.6(3) . . ?
C9 C10 C11 112.1(3) . . ?
C8 C10 C11 111.2(3) . . ?
C7 C10 C11 108.3(3) . . ?
C12 C11 C10 115.2(4) . . ?
N2 C13 C14 105.5(3) . . ?
N2 C13 C16 124.2(4) . . ?
C14 C13 C16 130.2(3) . . ?
C13 C14 C15 106.9(3) . . ?
N1 C15 C14 110.3(4) . . ?
C18 C17 N4 105.9(3) . . ?
C18 C17 C20 130.9(4) . . ?
N4 C17 C20 123.1(3) . . ?
C17 C18 C19 106.4(3) . . ?
N3 C19 C18 111.2(3) . . ?
C22 C21 N6 106.1(3) . . ?
C22 C21 C24 131.5(3) . . ?
N6 C21 C24 122.5(3) . . ?
C21 C22 C23 106.5(3) . . ?
N5 C23 C22 110.8(3) . . ?
N7 C25 C26 179.4(5) . . ?
N4 C27 N6 110.9(3) . . ?
N4 C27 N2 111.2(3) . . ?
N6 C27 N2 110.1(3) . . ?
Cl4 C28 Cl5 111.0(2) . . ?
Cl2 C29 Cl3 110.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         3.190
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.118
_database_code_depnum_ccdc_archive 'CCDC 1006984'
