# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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.
# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  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_pnma

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Cl N4 O Ru, F6 P'
_chemical_formula_sum            'C26 H30 Cl F6 N4 O P Ru'
_chemical_formula_weight         696.03

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'
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pnma '
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, z'

_cell_length_a                   15.040(6)
_cell_length_b                   11.524(5)
_cell_length_c                   16.288(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2823.1(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    7375
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      24.12

_exptl_crystal_description       irregular
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7020
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34346
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0204
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2622
_reflns_number_gt                2091
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XPW (Siemens, 1996)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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 > 2σ(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)+(0.0650P)²+2.9288P] 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       ?
_refine_ls_number_reflns         2622
_refine_ls_number_parameters     193
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1190
_refine_ls_wR_factor_gt          0.1080
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.068
_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
C14 C 0.5894(6) 0.7500 0.5397(8) 0.240(10) Uani 1 2 d SD . .
H14A H 0.5551 0.7500 0.4900 0.360 Uiso 1 2 calc SR . .
H14B H 0.5754 0.8180 0.5712 0.360 Uiso 0.50 1 calc PR . .
H14C H 0.5754 0.6820 0.5712 0.360 Uiso 0.50 1 calc PR . .
C13 C 0.6832(5) 0.7500 0.5198(5) 0.101(3) Uani 1 2 d SD . .
H13A H 0.6908 0.6830 0.4845 0.121 Uiso 0.50 1 calc PR . .
H13B H 0.6908 0.8170 0.4845 0.121 Uiso 0.50 1 calc PR . .
Ru1 Ru 0.87531(3) 0.7500 0.52635(2) 0.04141(18) Uani 1 2 d S . .
Cl1 Cl 1.02748(10) 0.7500 0.48649(9) 0.0546(4) Uani 1 2 d S . .
P1 P 0.6621(2) 0.2500 0.53090(13) 0.0905(7) Uani 1 2 d S . .
N1 N 0.9029(2) 0.6381(3) 0.62304(18) 0.0449(7) Uani 1 1 d . . .
O1 O 0.7528(3) 0.7500 0.5657(3) 0.0603(11) Uani 1 2 d S . .
H H 0.7440 0.7500 0.6222 0.072 Uiso 1 2 calc SR . .
N2 N 0.8484(2) 0.6384(3) 0.4298(2) 0.0489(8) Uani 1 1 d . . .
F4 F 0.7337(7) 0.2500 0.4609(5) 0.228(5) Uani 1 2 d S . .
C5 C 0.8963(2) 0.6858(3) 0.6986(2) 0.0438(9) Uani 1 1 d . . .
C4 C 0.8974(3) 0.6201(4) 0.7689(2) 0.0520(10) Uani 1 1 d . . .
H4 H 0.8904 0.6560 0.8196 0.062 Uiso 1 1 calc R . .
C10 C 0.8555(3) 0.6859(3) 0.3540(2) 0.0471(9) Uani 1 1 d . . .
C9 C 0.8533(3) 0.6209(4) 0.2835(3) 0.0566(11) Uani 1 1 d . . .
H9 H 0.8588 0.6572 0.2328 0.068 Uiso 1 1 calc R . .
C8 C 0.8429(3) 0.5009(4) 0.2873(3) 0.0623(12) Uani 1 1 d . . .
C2 C 0.9209(3) 0.4537(4) 0.6874(3) 0.0636(12) Uani 1 1 d . . .
H2 H 0.9305 0.3744 0.6816 0.076 Uiso 1 1 calc R . .
C1 C 0.9187(3) 0.5234(4) 0.6194(3) 0.0556(10) Uani 1 1 d . . .
H1 H 0.9287 0.4899 0.5683 0.067 Uiso 1 1 calc R . .
C3 C 0.9087(3) 0.5008(4) 0.7650(3) 0.0603(11) Uani 1 1 d . . .
C7 C 0.8305(4) 0.4542(4) 0.3641(3) 0.0717(13) Uani 1 1 d . . .
H7 H 0.8206 0.3749 0.3695 0.086 Uiso 1 1 calc R . .
C12 C 0.8435(4) 0.4284(5) 0.2108(3) 0.0869(17) Uani 1 1 d . . .
H12A H 0.8531 0.4774 0.1639 0.130 Uiso 1 1 calc R . .
H12B H 0.7874 0.3894 0.2052 0.130 Uiso 1 1 calc R . .
H12C H 0.8904 0.3720 0.2142 0.130 Uiso 1 1 calc R . .
F1 F 0.5911(4) 0.2500 0.6000(3) 0.1172(19) Uani 1 2 d S . .
C6 C 0.8325(3) 0.5230(4) 0.4330(3) 0.0640(12) Uani 1 1 d . . .
H6 H 0.8224 0.4888 0.4839 0.077 Uiso 1 1 calc R . .
C11 C 0.9089(5) 0.4272(5) 0.8408(3) 0.0917(18) Uani 1 1 d . . .
H11A H 0.8996 0.4754 0.8881 0.138 Uiso 1 1 calc R . .
H11B H 0.9651 0.3883 0.8456 0.138 Uiso 1 1 calc R . .
H11C H 0.8622 0.3707 0.8373 0.138 Uiso 1 1 calc R . .
F2 F 0.7139(5) 0.3396(7) 0.5750(5) 0.260(4) Uani 1 1 d . . .
F3 F 0.6135(6) 0.3404(8) 0.4865(5) 0.279(5) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C14 C13 1.448(2) . ?
C13 O1 1.286(8) . ?
Ru1 O1 1.951(4) . ?
Ru1 N2 2.071(3) . ?
Ru1 N2 2.071(3) 8_575 ?
Ru1 N1 2.078(3) 8_575 ?
Ru1 N1 2.078(3) . ?
Ru1 Cl1 2.3790(16) . ?
P1 F3 1.464(7) 8_565 ?
P1 F3 1.464(7) . ?
P1 F2 1.480(6) . ?
P1 F2 1.480(6) 8_565 ?
P1 F1 1.552(5) . ?
P1 F4 1.568(6) . ?
N1 C1 1.344(5) . ?
N1 C5 1.352(5) . ?
N2 C6 1.353(5) . ?
N2 C10 1.355(5) . ?
C5 C4 1.372(5) . ?
C5 C5 1.480(8) 8_575 ?
C4 C3 1.387(6) . ?
C10 C9 1.371(6) . ?
C10 C10 1.478(8) 8_575 ?
C9 C8 1.393(6) . ?
C8 C7 1.374(7) . ?
C8 C12 1.501(6) . ?
C2 C1 1.368(6) . ?
C2 C3 1.388(6) . ?
C3 C11 1.498(6) . ?
C7 C6 1.374(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
O1 C13 C14 131.5(9) . . ?
O1 Ru1 N2 93.72(14) . . ?
O1 Ru1 N2 93.72(14) . 8_575 ?
N2 Ru1 N2 76.80(18) . 8_575 ?
O1 Ru1 N1 86.54(14) . 8_575 ?
N2 Ru1 N1 179.74(13) . 8_575 ?
N2 Ru1 N1 103.22(13) 8_575 8_575 ?
O1 Ru1 N1 86.54(14) . . ?
N2 Ru1 N1 103.22(13) . . ?
N2 Ru1 N1 179.74(13) 8_575 . ?
N1 Ru1 N1 76.77(17) 8_575 . ?
O1 Ru1 Cl1 176.67(14) . . ?
N2 Ru1 Cl1 88.89(10) . . ?
N2 Ru1 Cl1 88.89(10) 8_575 . ?
N1 Ru1 Cl1 90.85(9) 8_575 . ?
N1 Ru1 Cl1 90.85(9) . . ?
F3 P1 F3 90.7(9) 8_565 . ?
F3 P1 F2 178.2(5) 8_565 . ?
F3 P1 F2 90.4(5) . . ?
F3 P1 F2 90.4(5) 8_565 8_565 ?
F3 P1 F2 178.2(5) . 8_565 ?
F2 P1 F2 88.5(8) . 8_565 ?
F3 P1 F1 90.9(4) 8_565 . ?
F3 P1 F1 90.9(4) . . ?
F2 P1 F1 90.6(3) . . ?
F2 P1 F1 90.6(3) 8_565 . ?
F3 P1 F4 89.0(4) 8_565 . ?
F3 P1 F4 89.0(4) . . ?
F2 P1 F4 89.5(4) . . ?
F2 P1 F4 89.5(4) 8_565 . ?
F1 P1 F4 179.9(6) . . ?
C1 N1 C5 117.0(3) . . ?
C1 N1 Ru1 127.8(3) . . ?
C5 N1 Ru1 115.0(2) . . ?
C13 O1 Ru1 125.3(5) . . ?
C6 N2 C10 116.5(4) . . ?
C6 N2 Ru1 128.1(3) . . ?
C10 N2 Ru1 115.2(2) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 C5 114.0(2) . 8_575 ?
C4 C5 C5 123.4(2) . 8_575 ?
C5 C4 C3 120.7(4) . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 C10 113.8(2) . 8_575 ?
C9 C10 C10 123.1(2) . 8_575 ?
C10 C9 C8 120.5(4) . . ?
C7 C8 C9 116.4(4) . . ?
C7 C8 C12 122.6(4) . . ?
C9 C8 C12 121.0(5) . . ?
C1 C2 C3 120.3(4) . . ?
N1 C1 C2 123.0(4) . . ?
C4 C3 C2 116.4(4) . . ?
C4 C3 C11 121.6(4) . . ?
C2 C3 C11 121.9(4) . . ?
C6 C7 C8 120.9(4) . . ?
N2 C6 C7 122.7(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.849
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.077

_database_code_depnum_ccdc_archive 'CCDC 914816'
