# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
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#                 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.
#
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 Cl2 F12 N6 O P3 Ru'
_chemical_formula_weight         1112.65

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   P2(1)2(1)2(1)

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

_cell_length_a                   11.6726(7)
_cell_length_b                   18.6442(11)
_cell_length_c                   21.5813(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4696.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3219
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      23.53

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.31
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2240
_exptl_absorpt_coefficient_mu    0.637
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_T_max  0.8260
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13978
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0689
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         25.04
_reflns_number_total             8260
_reflns_number_gt                5799
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0690P)^2^+2.5046P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)
_refine_ls_number_reflns         8260
_refine_ls_number_parameters     588
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1432
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_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
Ru1 Ru 0.24837(5) -0.00030(3) 0.151954(18) 0.03328(13) Uani 1 1 d . . .
Cl1 Cl 0.3656(3) 0.5132(3) -0.0035(3) 0.1802(19) Uani 1 1 d . . .
Cl2 Cl 0.1933(4) 0.4128(3) 0.0137(3) 0.207(2) Uani 1 1 d . . .
P1 P 0.25821(16) 0.09825(8) 0.08684(6) 0.0350(3) Uani 1 1 d . . .
P2 P 0.67762(19) 0.85119(12) 0.26297(11) 0.0629(6) Uani 1 1 d . . .
P3 P 0.5729(4) 0.2839(2) 0.57365(14) 0.1175(14) Uani 1 1 d . . .
F1 F 0.7549(7) 0.8852(3) 0.3156(3) 0.132(2) Uani 1 1 d . . .
F2 F 0.5781(6) 0.8956(5) 0.2890(5) 0.184(4) Uani 1 1 d . . .
F3 F 0.7792(7) 0.8059(4) 0.2385(5) 0.177(4) Uani 1 1 d . . .
F4 F 0.7160(6) 0.9158(3) 0.2211(3) 0.126(3) Uani 1 1 d . . .
F5 F 0.5935(6) 0.8228(3) 0.2120(3) 0.122(2) Uani 1 1 d . . .
F6 F 0.6445(7) 0.7845(4) 0.3032(3) 0.143(3) Uani 1 1 d . . .
F7 F 0.4550(10) 0.2785(6) 0.5417(6) 0.220(5) Uani 1 1 d . . .
F8 F 0.6929(10) 0.2879(9) 0.6049(4) 0.264(8) Uani 1 1 d . . .
F9 F 0.6260(10) 0.2919(9) 0.5118(4) 0.255(7) Uani 1 1 d . . .
F10 F 0.5492(19) 0.3597(6) 0.5797(7) 0.320(10) Uani 1 1 d . . .
F11 F 0.5270(11) 0.2773(7) 0.6403(4) 0.247(7) Uani 1 1 d . . .
F12 F 0.5764(12) 0.2008(5) 0.5732(5) 0.222(5) Uani 1 1 d . . .
O1 O 0.3273(4) 0.0502(2) 0.23026(18) 0.0383(10) Uani 1 1 d . . .
N1 N 0.3556(5) 0.1400(3) 0.2993(2) 0.0471(14) Uani 1 1 d . . .
H1A H 0.3189 0.1725 0.3195 0.057 Uiso 1 1 calc R . .
N2 N 0.0913(4) 0.0810(3) 0.2354(3) 0.0444(14) Uani 1 1 d . . .
N3 N 0.0166(4) -0.0179(3) 0.2077(3) 0.0460(14) Uani 1 1 d . . .
N4 N 0.2275(4) -0.0973(3) 0.2044(2) 0.0403(13) Uani 1 1 d . . .
N5 N 0.4083(5) -0.0375(3) 0.1194(3) 0.0440(14) Uani 1 1 d . . .
N6 N 0.1814(5) -0.0534(3) 0.0804(2) 0.0406(13) Uani 1 1 d . . .
C1 C 0.3874(5) 0.1537(4) 0.0915(3) 0.0396(16) Uani 1 1 d . . .
C2 C 0.4739(6) 0.1378(4) 0.1327(3) 0.0452(17) Uani 1 1 d . . .
H2A H 0.4637 0.1003 0.1606 0.054 Uiso 1 1 calc R . .
C3 C 0.5735(6) 0.1752(4) 0.1336(4) 0.055(2) Uani 1 1 d . . .
H3A H 0.6301 0.1629 0.1620 0.066 Uiso 1 1 calc R . .
C4 C 0.5921(7) 0.2302(5) 0.0936(4) 0.067(2) Uani 1 1 d . . .
H4A H 0.6607 0.2555 0.0943 0.081 Uiso 1 1 calc R . .
C5 C 0.5065(7) 0.2478(5) 0.0520(4) 0.068(2) Uani 1 1 d . . .
H5A H 0.5173 0.2864 0.0254 0.081 Uiso 1 1 calc R . .
C6 C 0.4051(7) 0.2095(4) 0.0490(3) 0.0541(19) Uani 1 1 d . . .
H6A H 0.3499 0.2204 0.0194 0.065 Uiso 1 1 calc R . .
C7 C 0.1360(6) 0.1593(4) 0.0922(3) 0.0444(18) Uani 1 1 d . . .
C8 C 0.1475(6) 0.2333(4) 0.1017(3) 0.0514(18) Uani 1 1 d . . .
H8A H 0.2199 0.2541 0.1023 0.062 Uiso 1 1 calc R . .
C9 C 0.0514(8) 0.2754(5) 0.1101(4) 0.069(2) Uani 1 1 d . . .
H9A H 0.0595 0.3244 0.1174 0.083 Uiso 1 1 calc R . .
C10 C -0.0589(8) 0.2446(6) 0.1078(4) 0.069(3) Uani 1 1 d . . .
H10A H -0.1243 0.2727 0.1121 0.083 Uiso 1 1 calc R . .
C11 C -0.0669(7) 0.1730(5) 0.0992(4) 0.063(2) Uani 1 1 d . . .
H11A H -0.1391 0.1520 0.0981 0.076 Uiso 1 1 calc R . .
C12 C 0.0269(5) 0.1305(4) 0.0921(3) 0.0497(17) Uani 1 1 d . . .
H12A H 0.0175 0.0813 0.0871 0.060 Uiso 1 1 calc R . .
C13 C 0.2618(7) 0.0756(3) 0.0031(3) 0.0439(16) Uani 1 1 d . . .
C14 C 0.1701(7) 0.0823(4) -0.0354(4) 0.060(2) Uani 1 1 d . . .
H14A H 0.1008 0.0984 -0.0192 0.071 Uiso 1 1 calc R . .
C15 C 0.1768(9) 0.0658(5) -0.0980(4) 0.072(2) Uani 1 1 d . . .
H15A H 0.1131 0.0715 -0.1235 0.086 Uiso 1 1 calc R . .
C16 C 0.2768(9) 0.0412(4) -0.1217(4) 0.072(3) Uani 1 1 d . . .
H16A H 0.2832 0.0306 -0.1637 0.086 Uiso 1 1 calc R . .
C17 C 0.3687(9) 0.0320(5) -0.0827(4) 0.078(3) Uani 1 1 d . . .
H17A H 0.4365 0.0129 -0.0982 0.093 Uiso 1 1 calc R . .
C18 C 0.3624(7) 0.0502(5) -0.0223(4) 0.062(2) Uani 1 1 d . . .
H18A H 0.4270 0.0456 0.0027 0.074 Uiso 1 1 calc R . .
C19 C 0.5392(7) 0.0740(5) 0.2993(4) 0.064(2) Uani 1 1 d . . .
H19A H 0.5090 0.0362 0.2764 0.077 Uiso 1 1 calc R . .
C20 C 0.6539(7) 0.0741(6) 0.3184(5) 0.085(3) Uani 1 1 d . . .
H20A H 0.7021 0.0379 0.3043 0.102 Uiso 1 1 calc R . .
C21 C 0.6966(7) 0.1241(5) 0.3560(4) 0.078(3) Uani 1 1 d . . .
H21A H 0.7716 0.1206 0.3701 0.093 Uiso 1 1 calc R . .
C22 C 0.6269(8) 0.1825(5) 0.3744(4) 0.072(3) Uani 1 1 d . . .
H22A H 0.6562 0.2184 0.3998 0.087 Uiso 1 1 calc R . .
C23 C 0.5171(7) 0.1854(4) 0.3545(4) 0.055(2) Uani 1 1 d . . .
H23A H 0.4711 0.2235 0.3669 0.066 Uiso 1 1 calc R . .
C24 C 0.4715(5) 0.1334(4) 0.3161(3) 0.0424(16) Uani 1 1 d . . .
C25 C 0.2918(5) 0.1048(3) 0.2573(3) 0.0348(15) Uani 1 1 d . . .
C26 C 0.1754(6) 0.1365(4) 0.2453(3) 0.0425(16) Uani 1 1 d . . .
H26A H 0.1527 0.1657 0.2804 0.051 Uiso 1 1 calc R . .
H26B H 0.1789 0.1672 0.2091 0.051 Uiso 1 1 calc R . .
C27 C -0.0062(6) 0.0706(5) 0.2716(4) 0.066(2) Uani 1 1 d . . .
H27A H -0.0345 0.1012 0.3020 0.080 Uiso 1 1 calc R . .
C28 C -0.0509(6) 0.0076(5) 0.2540(4) 0.063(2) Uani 1 1 d . . .
H28A H -0.1157 -0.0144 0.2704 0.076 Uiso 1 1 calc R . .
C29 C 0.1058(5) 0.0257(4) 0.1961(3) 0.0408(16) Uani 1 1 d . . .
C30 C 0.0191(6) -0.0943(4) 0.1868(4) 0.0560(19) Uani 1 1 d . . .
H30A H 0.0168 -0.0962 0.1419 0.067 Uiso 1 1 calc R . .
H30B H -0.0478 -0.1193 0.2025 0.067 Uiso 1 1 calc R . .
C31 C 0.1263(6) -0.1309(4) 0.2098(3) 0.0438(17) Uani 1 1 d . . .
C32 C 0.1179(8) -0.1982(4) 0.2369(4) 0.060(2) Uani 1 1 d . . .
H32A H 0.0467 -0.2203 0.2404 0.072 Uiso 1 1 calc R . .
C33 C 0.2137(7) -0.2324(4) 0.2587(4) 0.062(2) Uani 1 1 d . . .
H33A H 0.2086 -0.2777 0.2764 0.075 Uiso 1 1 calc R . .
C34 C 0.3181(9) -0.1978(4) 0.2538(4) 0.064(2) Uani 1 1 d . . .
H34A H 0.3848 -0.2197 0.2679 0.077 Uiso 1 1 calc R . .
C35 C 0.3217(6) -0.1296(4) 0.2275(3) 0.0473(18) Uani 1 1 d . . .
H35A H 0.3914 -0.1055 0.2257 0.057 Uiso 1 1 calc R . .
C36 C 0.4880(7) -0.0636(4) 0.1019(4) 0.059(2) Uani 1 1 d . . .
C37 C 0.5911(8) -0.1007(7) 0.0755(5) 0.104(4) Uani 1 1 d . . .
H37A H 0.5819 -0.1517 0.0795 0.156 Uiso 1 1 calc R . .
H37B H 0.6583 -0.0858 0.0977 0.156 Uiso 1 1 calc R . .
H37C H 0.5990 -0.0884 0.0326 0.156 Uiso 1 1 calc R . .
C38 C 0.1558(6) -0.0839(4) 0.0373(4) 0.0490(17) Uani 1 1 d . . .
C39 C 0.1219(8) -0.1216(5) -0.0200(3) 0.066(2) Uani 1 1 d . . .
H39A H 0.0409 -0.1166 -0.0262 0.099 Uiso 1 1 calc R . .
H39B H 0.1409 -0.1716 -0.0165 0.099 Uiso 1 1 calc R . .
H39C H 0.1620 -0.1012 -0.0546 0.099 Uiso 1 1 calc R . .
C40 C 0.3059(15) 0.4517(9) 0.0461(7) 0.174(7) Uani 1 1 d . . .
H40A H 0.3623 0.4155 0.0567 0.208 Uiso 1 1 calc R . .
H40B H 0.2826 0.4755 0.0841 0.208 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.0338(2) 0.0367(2) 0.0293(2) -0.0005(2) 0.0003(2) -0.0046(3)
Cl1 0.116(3) 0.178(4) 0.246(5) -0.030(4) 0.031(3) -0.023(3)
Cl2 0.159(4) 0.224(6) 0.239(6) 0.051(5) -0.015(4) -0.067(4)
P1 0.0354(8) 0.0395(7) 0.0301(7) 0.0004(6) -0.0007(9) -0.0031(9)
P2 0.0523(12) 0.0560(12) 0.0803(15) 0.0035(11) -0.0046(11) -0.0053(10)
P3 0.172(4) 0.115(3) 0.0657(17) -0.0181(17) 0.005(2) -0.075(3)
F1 0.138(5) 0.125(5) 0.133(5) 0.012(4) -0.074(5) -0.041(5)
F2 0.098(5) 0.192(8) 0.263(10) -0.108(8) -0.003(6) 0.048(5)
F3 0.127(6) 0.114(6) 0.289(11) -0.020(6) 0.088(7) 0.022(5)
F4 0.156(6) 0.093(4) 0.129(5) 0.044(4) -0.037(5) -0.061(4)
F5 0.142(6) 0.112(5) 0.112(5) 0.003(4) -0.044(5) -0.055(4)
F6 0.163(7) 0.135(6) 0.130(5) 0.068(5) -0.030(5) -0.078(5)
F7 0.217(11) 0.202(11) 0.241(12) 0.032(9) -0.089(10) -0.062(9)
F8 0.237(11) 0.44(2) 0.111(6) 0.022(9) -0.036(7) -0.227(14)
F9 0.243(12) 0.449(19) 0.074(5) -0.052(8) 0.039(6) -0.149(13)
F10 0.59(3) 0.099(7) 0.268(15) -0.040(9) 0.084(19) -0.018(12)
F11 0.326(15) 0.295(14) 0.120(7) -0.033(8) 0.079(9) -0.197(13)
F12 0.302(14) 0.124(7) 0.240(12) -0.019(8) -0.083(11) -0.020(8)
O1 0.036(2) 0.045(3) 0.035(2) -0.004(2) -0.001(2) 0.001(2)
N1 0.055(4) 0.051(3) 0.035(3) -0.014(3) -0.001(3) 0.009(3)
N2 0.034(3) 0.056(4) 0.043(3) -0.001(3) 0.006(3) 0.006(3)
N3 0.035(3) 0.051(4) 0.052(3) -0.001(3) 0.006(3) -0.003(2)
N4 0.044(4) 0.042(3) 0.035(3) 0.001(2) 0.002(3) -0.005(3)
N5 0.041(3) 0.049(3) 0.042(3) -0.008(3) 0.003(3) 0.004(3)
N6 0.043(3) 0.041(3) 0.038(3) -0.004(3) -0.001(3) -0.011(3)
C1 0.036(3) 0.045(4) 0.038(4) -0.001(4) -0.002(3) -0.006(3)
C2 0.052(4) 0.042(4) 0.042(4) -0.002(3) 0.001(3) -0.003(3)
C3 0.039(4) 0.063(5) 0.064(5) -0.005(4) -0.007(4) -0.011(4)
C4 0.061(5) 0.079(6) 0.063(5) -0.007(5) 0.003(5) -0.031(5)
C5 0.070(6) 0.081(6) 0.052(5) 0.016(5) 0.006(4) -0.024(5)
C6 0.060(5) 0.062(5) 0.040(4) 0.010(4) 0.000(4) -0.028(4)
C7 0.047(4) 0.062(5) 0.025(4) 0.007(4) -0.004(3) 0.009(3)
C8 0.055(4) 0.053(4) 0.046(4) -0.007(4) -0.003(4) 0.001(3)
C9 0.082(6) 0.067(5) 0.058(5) -0.009(4) -0.007(5) 0.017(5)
C10 0.061(5) 0.102(8) 0.045(5) -0.012(5) 0.001(4) 0.026(5)
C11 0.045(4) 0.083(6) 0.061(5) -0.001(5) 0.002(4) 0.010(4)
C12 0.037(4) 0.061(5) 0.052(4) 0.008(4) -0.004(4) -0.003(3)
C13 0.061(4) 0.041(3) 0.030(3) 0.006(2) -0.006(4) -0.011(4)
C14 0.070(5) 0.062(5) 0.046(4) -0.001(4) -0.007(4) 0.015(4)
C15 0.098(7) 0.074(6) 0.044(5) -0.014(5) -0.027(5) 0.020(5)
C16 0.120(9) 0.059(5) 0.037(4) -0.012(4) 0.006(5) -0.004(5)
C17 0.097(7) 0.088(7) 0.048(5) -0.008(5) 0.014(5) 0.012(6)
C18 0.054(5) 0.089(6) 0.042(4) -0.002(4) 0.002(4) -0.002(4)
C19 0.052(5) 0.076(6) 0.065(5) -0.024(5) -0.011(4) 0.017(4)
C20 0.057(5) 0.107(8) 0.092(7) -0.035(6) -0.025(5) 0.030(5)
C21 0.049(5) 0.106(8) 0.078(6) -0.012(6) -0.012(4) -0.020(5)
C22 0.076(6) 0.084(7) 0.057(5) -0.004(5) -0.013(5) -0.032(5)
C23 0.063(5) 0.057(5) 0.045(4) -0.002(4) -0.007(4) -0.014(4)
C24 0.038(4) 0.056(4) 0.033(3) -0.008(3) -0.001(3) -0.005(3)
C25 0.040(3) 0.036(3) 0.028(3) 0.001(3) 0.008(3) -0.001(3)
C26 0.043(4) 0.048(4) 0.037(4) -0.004(3) 0.001(3) 0.003(3)
C27 0.040(4) 0.104(7) 0.055(5) -0.002(5) 0.010(4) 0.003(4)
C28 0.039(4) 0.071(5) 0.079(5) -0.009(5) 0.015(4) -0.004(4)
C29 0.033(3) 0.048(4) 0.041(4) 0.004(3) -0.002(3) -0.004(3)
C30 0.053(4) 0.062(5) 0.053(4) 0.006(4) 0.001(4) -0.017(4)
C31 0.047(4) 0.046(4) 0.038(4) 0.004(3) 0.006(3) -0.006(3)
C32 0.072(5) 0.051(5) 0.056(5) 0.002(4) 0.008(4) -0.022(4)
C33 0.080(6) 0.040(4) 0.067(5) 0.022(4) 0.016(4) -0.002(4)
C34 0.092(7) 0.051(5) 0.049(5) 0.015(4) 0.006(5) 0.021(5)
C35 0.047(4) 0.061(5) 0.034(4) 0.000(3) 0.002(3) -0.006(4)
C36 0.066(5) 0.063(5) 0.049(5) 0.006(4) -0.004(4) -0.005(4)
C37 0.084(7) 0.151(10) 0.077(6) 0.022(7) 0.024(6) 0.054(7)
C38 0.048(4) 0.046(4) 0.053(4) 0.004(4) 0.006(4) -0.005(3)
C39 0.086(6) 0.072(6) 0.040(4) -0.015(4) -0.010(4) -0.002(5)
C40 0.194(16) 0.185(16) 0.142(13) 0.009(13) -0.005(13) -0.057(14)

_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 C29 1.978(6) . ?
Ru1 N6 1.994(5) . ?
Ru1 N5 2.113(6) . ?
Ru1 O1 2.143(4) . ?
Ru1 N4 2.147(5) . ?
Ru1 P1 2.3159(15) . ?
Cl1 C40 1.717(16) . ?
Cl2 C40 1.656(16) . ?
P1 C7 1.828(7) . ?
P1 C1 1.831(7) . ?
P1 C13 1.857(6) . ?
P2 F2 1.534(7) . ?
P2 F3 1.549(7) . ?
P2 F6 1.566(6) . ?
P2 F5 1.566(6) . ?
P2 F4 1.571(6) . ?
P2 F1 1.584(6) . ?
P3 F10 1.446(11) . ?
P3 F9 1.480(8) . ?
P3 F11 1.539(9) . ?
P3 F7 1.542(11) . ?
P3 F12 1.550(10) . ?
P3 F8 1.557(11) . ?
O1 C25 1.244(7) . ?
N1 C25 1.344(8) . ?
N1 C24 1.407(8) . ?
N2 C29 1.346(8) . ?
N2 C27 1.395(9) . ?
N2 C26 1.442(8) . ?
N3 C29 1.345(8) . ?
N3 C28 1.360(9) . ?
N3 C30 1.494(9) . ?
N4 C31 1.342(8) . ?
N4 C35 1.349(8) . ?
N5 C36 1.115(9) . ?
N6 C38 1.130(8) . ?
C1 C2 1.378(9) . ?
C1 C6 1.401(10) . ?
C2 C3 1.356(10) . ?
C3 C4 1.358(12) . ?
C4 C5 1.383(12) . ?
C5 C6 1.385(10) . ?
C7 C12 1.381(9) . ?
C7 C8 1.402(10) . ?
C8 C9 1.381(10) . ?
C9 C10 1.412(12) . ?
C10 C11 1.350(12) . ?
C11 C12 1.360(10) . ?
C13 C14 1.360(10) . ?
C13 C18 1.379(11) . ?
C14 C15 1.389(11) . ?
C15 C16 1.355(12) . ?
C16 C17 1.375(12) . ?
C17 C18 1.349(11) . ?
C19 C20 1.401(11) . ?
C19 C24 1.409(10) . ?
C20 C21 1.332(12) . ?
C21 C22 1.416(13) . ?
C22 C23 1.353(12) . ?
C23 C24 1.381(10) . ?
C25 C26 1.505(9) . ?
C27 C28 1.339(12) . ?
C30 C31 1.509(10) . ?
C31 C32 1.388(10) . ?
C32 C33 1.371(11) . ?
C33 C34 1.382(12) . ?
C34 C35 1.394(11) . ?
C36 C37 1.500(12) . ?
C38 C39 1.477(10) . ?

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
C29 Ru1 N6 99.5(2) . . ?
C29 Ru1 N5 169.9(2) . . ?
N6 Ru1 N5 85.7(2) . . ?
C29 Ru1 O1 82.8(2) . . ?
N6 Ru1 O1 176.0(2) . . ?
N5 Ru1 O1 91.53(19) . . ?
C29 Ru1 N4 81.8(2) . . ?
N6 Ru1 N4 86.9(2) . . ?
N5 Ru1 N4 89.9(2) . . ?
O1 Ru1 N4 90.19(17) . . ?
C29 Ru1 P1 98.03(19) . . ?
N6 Ru1 P1 86.77(16) . . ?
N5 Ru1 P1 90.86(17) . . ?
O1 Ru1 P1 96.23(12) . . ?
N4 Ru1 P1 173.50(14) . . ?
C7 P1 C1 106.7(3) . . ?
C7 P1 C13 102.8(3) . . ?
C1 P1 C13 99.4(3) . . ?
C7 P1 Ru1 114.6(2) . . ?
C1 P1 Ru1 117.1(2) . . ?
C13 P1 Ru1 114.27(19) . . ?
F2 P2 F3 178.5(6) . . ?
F2 P2 F6 92.2(5) . . ?
F3 P2 F6 86.9(5) . . ?
F2 P2 F5 88.0(5) . . ?
F3 P2 F5 93.2(5) . . ?
F6 P2 F5 88.0(4) . . ?
F2 P2 F4 90.7(5) . . ?
F3 P2 F4 90.2(4) . . ?
F6 P2 F4 177.0(5) . . ?
F5 P2 F4 92.0(4) . . ?
F2 P2 F1 87.3(5) . . ?
F3 P2 F1 91.6(5) . . ?
F6 P2 F1 93.5(4) . . ?
F5 P2 F1 175.1(5) . . ?
F4 P2 F1 86.8(3) . . ?
F10 P3 F9 93.6(9) . . ?
F10 P3 F11 85.8(8) . . ?
F9 P3 F11 175.4(7) . . ?
F10 P3 F7 86.2(10) . . ?
F9 P3 F7 88.7(7) . . ?
F11 P3 F7 95.9(7) . . ?
F10 P3 F12 169.3(10) . . ?
F9 P3 F12 94.8(8) . . ?
F11 P3 F12 86.3(7) . . ?
F7 P3 F12 87.5(6) . . ?
F10 P3 F8 94.9(9) . . ?
F9 P3 F8 90.5(6) . . ?
F11 P3 F8 85.0(6) . . ?
F7 P3 F8 178.7(9) . . ?
F12 P3 F8 91.5(8) . . ?
C25 O1 Ru1 125.9(4) . . ?
C25 N1 C24 131.6(6) . . ?
C29 N2 C27 110.4(6) . . ?
C29 N2 C26 123.9(5) . . ?
C27 N2 C26 124.9(6) . . ?
C29 N3 C28 111.9(6) . . ?
C29 N3 C30 120.4(6) . . ?
C28 N3 C30 124.6(6) . . ?
C31 N4 C35 118.5(6) . . ?
C31 N4 Ru1 122.6(4) . . ?
C35 N4 Ru1 118.5(4) . . ?
C36 N5 Ru1 173.2(6) . . ?
C38 N6 Ru1 172.2(6) . . ?
C2 C1 C6 118.3(6) . . ?
C2 C1 P1 121.1(5) . . ?
C6 C1 P1 120.3(5) . . ?
C3 C2 C1 121.8(7) . . ?
C2 C3 C4 121.1(8) . . ?
C3 C4 C5 118.4(7) . . ?
C4 C5 C6 121.7(8) . . ?
C5 C6 C1 118.5(7) . . ?
C12 C7 C8 118.1(7) . . ?
C12 C7 P1 118.5(6) . . ?
C8 C7 P1 123.2(6) . . ?
C9 C8 C7 120.1(7) . . ?
C8 C9 C10 120.3(8) . . ?
C11 C10 C9 118.1(8) . . ?
C10 C11 C12 122.3(8) . . ?
C11 C12 C7 121.1(7) . . ?
C14 C13 C18 117.4(6) . . ?
C14 C13 P1 123.7(6) . . ?
C18 C13 P1 118.9(6) . . ?
C13 C14 C15 121.9(8) . . ?
C16 C15 C14 119.4(8) . . ?
C15 C16 C17 118.9(7) . . ?
C18 C17 C16 121.2(9) . . ?
C17 C18 C13 121.0(8) . . ?
C20 C19 C24 117.3(8) . . ?
C21 C20 C19 122.6(9) . . ?
C20 C21 C22 119.6(8) . . ?
C23 C22 C21 119.0(8) . . ?
C22 C23 C24 121.8(8) . . ?
C23 C24 N1 117.7(6) . . ?
C23 C24 C19 119.4(6) . . ?
N1 C24 C19 122.8(6) . . ?
O1 C25 N1 122.1(6) . . ?
O1 C25 C26 122.7(6) . . ?
N1 C25 C26 115.1(6) . . ?
N2 C26 C25 111.0(5) . . ?
C28 C27 N2 106.3(8) . . ?
C27 C28 N3 106.9(7) . . ?
N3 C29 N2 104.4(5) . . ?
N3 C29 Ru1 126.4(5) . . ?
N2 C29 Ru1 126.7(5) . . ?
N3 C30 C31 110.3(6) . . ?
N4 C31 C32 121.4(7) . . ?
N4 C31 C30 119.3(6) . . ?
C32 C31 C30 119.2(7) . . ?
C33 C32 C31 120.4(7) . . ?
C32 C33 C34 118.5(7) . . ?
C33 C34 C35 118.9(8) . . ?
N4 C35 C34 122.2(7) . . ?
N5 C36 C37 176.7(9) . . ?
N6 C38 C39 178.2(8) . . ?
Cl2 C40 Cl1 110.6(9) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.741
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 941843'
#######################################################################
#
#                 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_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H44 F12 N7 O P3 Ru'
_chemical_formula_weight         1144.87

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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1842(6)
_cell_length_b                   13.2317(8)
_cell_length_c                   16.7148(8)
_cell_angle_alpha                84.6250(10)
_cell_angle_beta                 76.0910(10)
_cell_angle_gamma                71.8680(10)
_cell_volume                     2485.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    8778
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      26.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8481
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18346
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         26.50
_reflns_number_total             10220
_reflns_number_gt                8524
_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, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0859P)^2^+2.4366P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10220
_refine_ls_number_parameters     643
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1378
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.010
_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
Ru1 Ru 0.80391(2) 0.727699(19) 0.215526(15) 0.02583(10) Uani 1 1 d . . .
P1 P 0.66484(8) 0.82029(7) 0.32833(5) 0.02833(19) Uani 1 1 d . . .
P2 P 0.97113(13) 0.28805(11) 0.32994(10) 0.0678(4) Uani 1 1 d . . .
P3 P 0.24480(10) 0.85153(10) 0.99930(8) 0.0544(3) Uani 1 1 d . . .
F1 F 0.9206(4) 0.4086(3) 0.3079(3) 0.1101(14) Uani 1 1 d . . .
F2 F 0.8462(5) 0.2850(5) 0.3747(4) 0.164(2) Uani 1 1 d . . .
F3 F 0.9442(6) 0.2579(4) 0.2527(3) 0.161(2) Uani 1 1 d . . .
F4 F 0.9844(7) 0.3211(4) 0.4165(4) 0.171(3) Uani 1 1 d . . .
F5 F 1.0204(6) 0.1658(3) 0.3513(4) 0.170(3) Uani 1 1 d . . .
F6 F 1.0951(4) 0.2918(5) 0.2990(6) 0.201(3) Uani 1 1 d . . .
F7 F 0.2339(5) 0.7893(4) 0.9293(3) 0.1246(17) Uani 1 1 d . . .
F8 F 0.2544(4) 0.9167(4) 1.0714(3) 0.1280(18) Uani 1 1 d . . .
F9 F 0.1534(4) 0.8074(4) 1.0652(3) 0.1223(16) Uani 1 1 d . . .
F10 F 0.3376(7) 0.8932(6) 0.9411(3) 0.207(4) Uani 1 1 d . . .
F11 F 0.1412(7) 0.9445(5) 0.9856(5) 0.224(4) Uani 1 1 d . . .
F12 F 0.3412(6) 0.7605(5) 1.0238(5) 0.207(3) Uani 1 1 d . . .
O1 O 0.5781(2) 0.6062(2) 0.10077(15) 0.0358(5) Uani 1 1 d . . .
N1 N 0.9437(2) 0.6467(2) 0.11684(18) 0.0311(6) Uani 1 1 d . . .
N2 N 0.7698(3) 0.8117(2) 0.04907(17) 0.0329(6) Uani 1 1 d . . .
N3 N 0.6020(3) 0.7978(2) 0.11713(18) 0.0320(6) Uani 1 1 d . . .
N4 N 0.4105(3) 0.6289(2) 0.20219(18) 0.0331(6) Uani 1 1 d . . .
N5 N 0.7465(2) 0.5979(2) 0.22348(17) 0.0300(6) Uani 1 1 d . . .
N6 N 0.8738(3) 0.8505(2) 0.20126(17) 0.0316(6) Uani 1 1 d . . .
N7 N 0.9140(3) 0.6572(2) 0.29760(18) 0.0331(6) Uani 1 1 d . . .
C1 C 0.7305(3) 0.8940(3) 0.3821(2) 0.0392(8) Uani 1 1 d . . .
C2 C 0.7259(4) 0.9991(4) 0.3621(3) 0.0536(11) Uani 1 1 d . . .
H2 H 0.6838 1.0369 0.3229 0.064 Uiso 1 1 calc R . .
C3 C 0.7847(5) 1.0481(4) 0.4012(4) 0.0707(16) Uani 1 1 d . . .
H3 H 0.7829 1.1190 0.3874 0.085 Uiso 1 1 calc R . .
C4 C 0.8442(5) 0.9946(6) 0.4587(4) 0.080(2) Uani 1 1 d . . .
H4 H 0.8843 1.0285 0.4837 0.096 Uiso 1 1 calc R . .
C5 C 0.8467(4) 0.8921(5) 0.4806(3) 0.0689(15) Uani 1 1 d . . .
H5 H 0.8862 0.8562 0.5217 0.083 Uiso 1 1 calc R . .
C6 C 0.7903(4) 0.8417(4) 0.4417(3) 0.0509(10) Uani 1 1 d . . .
H6 H 0.7929 0.7707 0.4561 0.061 Uiso 1 1 calc R . .
C7 C 0.6089(3) 0.7425(3) 0.4171(2) 0.0364(8) Uani 1 1 d . . .
C8 C 0.5351(4) 0.7922(4) 0.4885(2) 0.0520(11) Uani 1 1 d . . .
H8 H 0.5097 0.8669 0.4908 0.062 Uiso 1 1 calc R . .
C9 C 0.4988(5) 0.7327(5) 0.5561(3) 0.0684(15) Uani 1 1 d . . .
H9 H 0.4482 0.7668 0.6041 0.082 Uiso 1 1 calc R . .
C10 C 0.5366(5) 0.6232(5) 0.5535(3) 0.0737(16) Uani 1 1 d . . .
H10 H 0.5091 0.5829 0.5988 0.088 Uiso 1 1 calc R . .
C11 C 0.6132(5) 0.5737(4) 0.4857(3) 0.0602(12) Uani 1 1 d . . .
H11 H 0.6418 0.4990 0.4852 0.072 Uiso 1 1 calc R . .
C12 C 0.6497(4) 0.6327(3) 0.4170(2) 0.0436(9) Uani 1 1 d . . .
H12 H 0.7026 0.5977 0.3701 0.052 Uiso 1 1 calc R . .
C13 C 0.5353(3) 0.9217(3) 0.3034(2) 0.0303(7) Uani 1 1 d . . .
C14 C 0.4188(3) 0.9333(3) 0.3450(2) 0.0381(8) Uani 1 1 d . . .
H14 H 0.4028 0.8907 0.3919 0.046 Uiso 1 1 calc R . .
C15 C 0.3260(4) 1.0076(3) 0.3176(3) 0.0488(10) Uani 1 1 d . . .
H15 H 0.2473 1.0143 0.3455 0.059 Uiso 1 1 calc R . .
C16 C 0.3484(4) 1.0707(4) 0.2506(3) 0.0618(13) Uani 1 1 d . . .
H16 H 0.2851 1.1215 0.2329 0.074 Uiso 1 1 calc R . .
C17 C 0.4629(4) 1.0609(3) 0.2082(3) 0.0589(13) Uani 1 1 d . . .
H17 H 0.4776 1.1048 0.1618 0.071 Uiso 1 1 calc R . .
C18 C 0.5564(3) 0.9862(3) 0.2341(2) 0.0413(9) Uani 1 1 d . . .
H18 H 0.6346 0.9789 0.2048 0.050 Uiso 1 1 calc R . .
C19 C 1.0093(3) 0.5477(3) 0.1322(2) 0.0385(8) Uani 1 1 d . . .
H19 H 0.9883 0.5159 0.1840 0.046 Uiso 1 1 calc R . .
C20 C 1.1059(4) 0.4906(4) 0.0758(3) 0.0504(10) Uani 1 1 d . . .
H20 H 1.1498 0.4214 0.0886 0.061 Uiso 1 1 calc R . .
C21 C 1.1364(4) 0.5374(4) 0.0000(3) 0.0575(12) Uani 1 1 d . . .
H21 H 1.2036 0.5015 -0.0393 0.069 Uiso 1 1 calc R . .
C22 C 1.0683(4) 0.6364(4) -0.0174(3) 0.0486(10) Uani 1 1 d . . .
H22 H 1.0870 0.6681 -0.0696 0.058 Uiso 1 1 calc R . .
C23 C 0.9712(3) 0.6905(3) 0.0416(2) 0.0358(8) Uani 1 1 d . . .
C24 C 0.8963(3) 0.8003(3) 0.0236(2) 0.0380(8) Uani 1 1 d . . .
H24A H 0.9142 0.8523 0.0525 0.046 Uiso 1 1 calc R . .
H24B H 0.9165 0.8158 -0.0357 0.046 Uiso 1 1 calc R . .
C25 C 0.6926(4) 0.8443(3) -0.0039(2) 0.0436(9) Uani 1 1 d . . .
H25 H 0.7104 0.8682 -0.0589 0.052 Uiso 1 1 calc R . .
C26 C 0.5885(4) 0.8352(3) 0.0383(2) 0.0419(9) Uani 1 1 d . . .
H26 H 0.5188 0.8510 0.0187 0.050 Uiso 1 1 calc R . .
C27 C 0.7148(3) 0.7847(2) 0.1245(2) 0.0283(7) Uani 1 1 d . . .
C28 C 0.5107(3) 0.7669(3) 0.1765(2) 0.0340(7) Uani 1 1 d . . .
H28A H 0.4343 0.8212 0.1777 0.041 Uiso 1 1 calc R . .
H28B H 0.5275 0.7619 0.2314 0.041 Uiso 1 1 calc R . .
C29 C 0.5037(3) 0.6599(3) 0.1549(2) 0.0297(7) Uani 1 1 d . . .
C30 C 0.3287(3) 0.6892(3) 0.2707(2) 0.0326(7) Uani 1 1 d . . .
C31 C 0.3589(4) 0.6811(3) 0.3458(2) 0.0417(9) Uani 1 1 d . . .
H31 H 0.4355 0.6413 0.3513 0.050 Uiso 1 1 calc R . .
C32 C 0.2756(4) 0.7320(4) 0.4135(3) 0.0501(10) Uani 1 1 d . . .
H32 H 0.2963 0.7268 0.4648 0.060 Uiso 1 1 calc R . .
C33 C 0.1643(4) 0.7894(4) 0.4061(3) 0.0535(11) Uani 1 1 d . . .
H33 H 0.1078 0.8222 0.4524 0.064 Uiso 1 1 calc R . .
C34 C 0.1343(4) 0.7994(4) 0.3308(3) 0.0551(11) Uani 1 1 d . . .
H34 H 0.0581 0.8408 0.3254 0.066 Uiso 1 1 calc R . .
C35 C 0.2168(4) 0.7482(3) 0.2623(3) 0.0431(9) Uani 1 1 d . . .
H35 H 0.1962 0.7540 0.2110 0.052 Uiso 1 1 calc R . .
C36 C 0.3926(3) 0.5304(3) 0.1870(2) 0.0322(7) Uani 1 1 d . . .
C37 C 0.3616(4) 0.4664(3) 0.2536(2) 0.0442(9) Uani 1 1 d . . .
H37 H 0.3527 0.4872 0.3076 0.053 Uiso 1 1 calc R . .
C38 C 0.3439(4) 0.3718(3) 0.2403(3) 0.0529(11) Uani 1 1 d . . .
H38 H 0.3223 0.3286 0.2855 0.063 Uiso 1 1 calc R . .
C39 C 0.3576(4) 0.3404(3) 0.1616(3) 0.0495(10) Uani 1 1 d . . .
H39 H 0.3460 0.2757 0.1528 0.059 Uiso 1 1 calc R . .
C40 C 0.3883(4) 0.4042(3) 0.0960(3) 0.0475(10) Uani 1 1 d . . .
H40 H 0.3986 0.3823 0.0421 0.057 Uiso 1 1 calc R . .
C41 C 0.4044(3) 0.5001(3) 0.1079(2) 0.0404(8) Uani 1 1 d . . .
H41 H 0.4231 0.5442 0.0625 0.048 Uiso 1 1 calc R . .
C42 C 0.7245(3) 0.5213(3) 0.2212(2) 0.0344(8) Uani 1 1 d . . .
C43 C 0.6927(4) 0.4242(3) 0.2197(3) 0.0472(10) Uani 1 1 d . . .
H43A H 0.7417 0.3674 0.2483 0.071 Uiso 1 1 calc R . .
H43B H 0.7052 0.4045 0.1630 0.071 Uiso 1 1 calc R . .
H43C H 0.6100 0.4360 0.2468 0.071 Uiso 1 1 calc R . .
C44 C 0.9141(3) 0.9187(3) 0.1944(2) 0.0366(8) Uani 1 1 d . . .
C45 C 0.9642(5) 1.0071(4) 0.1858(3) 0.0596(12) Uani 1 1 d . . .
H45A H 0.9280 1.0607 0.1485 0.089 Uiso 1 1 calc R . .
H45B H 1.0490 0.9814 0.1639 0.089 Uiso 1 1 calc R . .
H45C H 0.9487 1.0379 0.2394 0.089 Uiso 1 1 calc R . .
C46 C 0.9765(3) 0.6149(3) 0.3384(2) 0.0388(8) Uani 1 1 d . . .
C47 C 1.0567(5) 0.5583(4) 0.3912(3) 0.0658(14) Uani 1 1 d . . .
H47A H 1.0516 0.4864 0.4018 0.099 Uiso 1 1 calc R . .
H47B H 1.0346 0.5950 0.4429 0.099 Uiso 1 1 calc R . .
H47C H 1.1373 0.5559 0.3638 0.099 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ru1 0.02499(15) 0.02511(15) 0.02673(15) -0.00114(10) -0.00257(10) -0.00882(10)
P1 0.0292(4) 0.0287(4) 0.0268(4) -0.0012(3) -0.0028(3) -0.0106(3)
P2 0.0651(8) 0.0538(7) 0.0936(11) 0.0262(7) -0.0363(8) -0.0248(6)
P3 0.0411(6) 0.0527(6) 0.0703(8) 0.0131(6) -0.0125(5) -0.0195(5)
F1 0.131(3) 0.059(2) 0.150(4) 0.041(2) -0.065(3) -0.031(2)
F2 0.161(5) 0.156(5) 0.174(5) 0.013(4) 0.030(4) -0.100(4)
F3 0.222(6) 0.119(4) 0.132(4) -0.042(3) -0.100(4) 0.021(4)
F4 0.298(8) 0.123(4) 0.135(4) 0.025(3) -0.124(5) -0.076(5)
F5 0.203(6) 0.067(2) 0.301(8) 0.048(4) -0.187(6) -0.044(3)
F6 0.060(3) 0.155(5) 0.376(11) -0.002(6) -0.016(4) -0.040(3)
F7 0.157(4) 0.156(4) 0.093(3) -0.024(3) -0.009(3) -0.100(4)
F8 0.138(4) 0.171(4) 0.110(3) -0.037(3) 0.006(3) -0.110(4)
F9 0.135(4) 0.171(4) 0.098(3) -0.002(3) -0.005(3) -0.115(4)
F10 0.288(8) 0.305(8) 0.094(3) -0.033(4) 0.063(4) -0.251(8)
F11 0.228(8) 0.160(6) 0.238(8) 0.000(5) -0.139(7) 0.072(5)
F12 0.151(5) 0.160(6) 0.259(8) 0.026(5) -0.084(5) 0.045(4)
O1 0.0306(12) 0.0408(13) 0.0344(13) -0.0059(10) -0.0010(10) -0.0117(11)
N1 0.0282(14) 0.0316(14) 0.0333(15) -0.0033(11) -0.0012(12) -0.0121(12)
N2 0.0326(15) 0.0403(16) 0.0283(14) 0.0040(12) -0.0045(12) -0.0173(13)
N3 0.0318(15) 0.0335(15) 0.0329(15) 0.0019(12) -0.0060(12) -0.0145(12)
N4 0.0320(15) 0.0354(15) 0.0333(15) -0.0049(12) -0.0023(12) -0.0147(12)
N5 0.0294(14) 0.0300(15) 0.0289(14) 0.0018(11) -0.0044(11) -0.0089(12)
N6 0.0303(14) 0.0321(15) 0.0320(15) -0.0006(11) -0.0026(12) -0.0121(12)
N7 0.0310(15) 0.0333(15) 0.0359(16) -0.0030(12) -0.0056(13) -0.0118(12)
C1 0.0322(18) 0.050(2) 0.0363(19) -0.0170(16) 0.0024(15) -0.0160(16)
C2 0.047(2) 0.051(2) 0.065(3) -0.021(2) 0.000(2) -0.021(2)
C3 0.056(3) 0.063(3) 0.095(4) -0.038(3) 0.006(3) -0.028(3)
C4 0.046(3) 0.107(5) 0.094(4) -0.065(4) -0.004(3) -0.024(3)
C5 0.045(3) 0.101(4) 0.062(3) -0.040(3) -0.013(2) -0.012(3)
C6 0.042(2) 0.067(3) 0.043(2) -0.021(2) -0.0055(18) -0.012(2)
C7 0.0348(18) 0.047(2) 0.0288(17) 0.0039(15) -0.0075(14) -0.0157(16)
C8 0.049(2) 0.061(3) 0.035(2) 0.0006(18) -0.0024(18) -0.006(2)
C9 0.056(3) 0.096(4) 0.032(2) 0.013(2) 0.007(2) -0.010(3)
C10 0.072(3) 0.102(4) 0.045(3) 0.035(3) -0.013(2) -0.033(3)
C11 0.072(3) 0.060(3) 0.053(3) 0.023(2) -0.019(2) -0.030(2)
C12 0.050(2) 0.049(2) 0.036(2) 0.0121(16) -0.0110(17) -0.0224(19)
C13 0.0302(17) 0.0257(15) 0.0311(17) -0.0042(13) 0.0020(13) -0.0085(13)
C14 0.0379(19) 0.0360(18) 0.0354(19) -0.0001(15) 0.0007(15) -0.0110(15)
C15 0.0305(19) 0.052(2) 0.052(2) -0.0012(19) 0.0029(17) -0.0044(17)
C16 0.041(2) 0.054(3) 0.067(3) 0.012(2) -0.002(2) 0.007(2)
C17 0.052(3) 0.044(2) 0.058(3) 0.018(2) 0.002(2) 0.0025(19)
C18 0.0347(19) 0.0318(18) 0.047(2) 0.0022(15) 0.0031(16) -0.0058(15)
C19 0.0323(18) 0.0374(19) 0.045(2) -0.0063(16) -0.0071(16) -0.0084(15)
C20 0.033(2) 0.047(2) 0.065(3) -0.019(2) -0.0067(19) -0.0030(17)
C21 0.033(2) 0.073(3) 0.060(3) -0.026(2) 0.0096(19) -0.013(2)
C22 0.037(2) 0.064(3) 0.041(2) -0.0142(19) 0.0082(17) -0.019(2)
C23 0.0310(17) 0.044(2) 0.0359(19) -0.0058(15) -0.0012(14) -0.0197(16)
C24 0.0387(19) 0.047(2) 0.0308(18) 0.0027(15) -0.0001(15) -0.0230(17)
C25 0.051(2) 0.054(2) 0.0333(19) 0.0132(17) -0.0125(17) -0.0279(19)
C26 0.042(2) 0.050(2) 0.041(2) 0.0084(17) -0.0178(17) -0.0206(18)
C27 0.0264(16) 0.0247(15) 0.0345(17) -0.0003(13) -0.0063(13) -0.0089(13)
C28 0.0272(16) 0.0376(18) 0.0385(19) -0.0037(14) -0.0028(14) -0.0140(14)
C29 0.0273(16) 0.0329(17) 0.0301(17) 0.0021(13) -0.0084(13) -0.0100(13)
C30 0.0338(18) 0.0339(17) 0.0326(18) -0.0019(14) -0.0020(14) -0.0173(14)
C31 0.045(2) 0.047(2) 0.038(2) -0.0041(16) -0.0084(17) -0.0208(18)
C32 0.060(3) 0.064(3) 0.037(2) -0.0109(19) -0.0056(19) -0.034(2)
C33 0.053(3) 0.058(3) 0.047(2) -0.022(2) 0.013(2) -0.027(2)
C34 0.042(2) 0.057(3) 0.056(3) -0.012(2) 0.000(2) -0.007(2)
C35 0.043(2) 0.046(2) 0.039(2) -0.0025(16) -0.0061(17) -0.0116(17)
C36 0.0266(16) 0.0349(17) 0.0362(18) -0.0020(14) -0.0059(14) -0.0114(14)
C37 0.058(2) 0.045(2) 0.0348(19) 0.0039(16) -0.0105(18) -0.0236(19)
C38 0.071(3) 0.043(2) 0.051(2) 0.0145(19) -0.018(2) -0.029(2)
C39 0.059(3) 0.034(2) 0.062(3) -0.0002(18) -0.019(2) -0.0195(19)
C40 0.053(2) 0.046(2) 0.048(2) -0.0104(18) -0.0133(19) -0.0172(19)
C41 0.042(2) 0.046(2) 0.038(2) -0.0008(16) -0.0096(16) -0.0201(17)
C42 0.0302(17) 0.0301(18) 0.041(2) 0.0003(14) -0.0067(15) -0.0077(14)
C43 0.047(2) 0.0324(19) 0.065(3) 0.0045(18) -0.015(2) -0.0146(17)
C44 0.0366(19) 0.0373(19) 0.0361(19) -0.0002(15) -0.0029(15) -0.0153(16)
C45 0.067(3) 0.054(3) 0.068(3) -0.003(2) -0.004(2) -0.041(2)
C46 0.041(2) 0.0377(19) 0.041(2) 0.0062(16) -0.0107(17) -0.0166(16)
C47 0.066(3) 0.070(3) 0.068(3) 0.023(3) -0.037(3) -0.020(3)

_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 N6 2.028(3) . ?
Ru1 N5 2.029(3) . ?
Ru1 C27 2.033(3) . ?
Ru1 N7 2.102(3) . ?
Ru1 N1 2.148(3) . ?
Ru1 P1 2.3520(8) . ?
P1 C13 1.833(4) . ?
P1 C7 1.841(4) . ?
P1 C1 1.842(4) . ?
P2 F6 1.489(5) . ?
P2 F3 1.521(5) . ?
P2 F2 1.537(5) . ?
P2 F1 1.564(3) . ?
P2 F5 1.579(4) . ?
P2 F4 1.609(5) . ?
P3 F12 1.502(5) . ?
P3 F11 1.509(5) . ?
P3 F10 1.513(4) . ?
P3 F7 1.545(4) . ?
P3 F9 1.578(4) . ?
P3 F8 1.591(4) . ?
O1 C29 1.213(4) . ?
N1 C19 1.344(5) . ?
N1 C23 1.345(5) . ?
N2 C27 1.351(4) . ?
N2 C25 1.390(5) . ?
N2 C24 1.460(5) . ?
N3 C27 1.365(4) . ?
N3 C26 1.392(5) . ?
N3 C28 1.436(4) . ?
N4 C29 1.371(4) . ?
N4 C30 1.438(4) . ?
N4 C36 1.441(4) . ?
N5 C42 1.133(5) . ?
N6 C44 1.139(5) . ?
N7 C46 1.127(5) . ?
C1 C6 1.382(6) . ?
C1 C2 1.387(6) . ?
C2 C3 1.397(7) . ?
C3 C4 1.357(9) . ?
C4 C5 1.363(9) . ?
C5 C6 1.387(6) . ?
C7 C12 1.382(6) . ?
C7 C8 1.389(5) . ?
C8 C9 1.380(6) . ?
C9 C10 1.378(8) . ?
C10 C11 1.354(8) . ?
C11 C12 1.389(6) . ?
C13 C14 1.389(5) . ?
C13 C18 1.395(5) . ?
C14 C15 1.390(6) . ?
C15 C16 1.358(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.385(6) . ?
C19 C20 1.375(5) . ?
C20 C21 1.377(7) . ?
C21 C22 1.363(7) . ?
C22 C23 1.390(5) . ?
C23 C24 1.503(5) . ?
C25 C26 1.330(6) . ?
C28 C29 1.526(5) . ?
C30 C35 1.377(5) . ?
C30 C31 1.378(5) . ?
C31 C32 1.388(6) . ?
C32 C33 1.362(7) . ?
C33 C34 1.377(7) . ?
C34 C35 1.395(6) . ?
C36 C41 1.380(5) . ?
C36 C37 1.385(5) . ?
C37 C38 1.380(6) . ?
C38 C39 1.372(6) . ?
C39 C40 1.371(6) . ?
C40 C41 1.382(6) . ?
C42 C43 1.457(5) . ?
C44 C45 1.460(5) . ?
C46 C47 1.460(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
N6 Ru1 N5 175.25(11) . . ?
N6 Ru1 C27 92.56(12) . . ?
N5 Ru1 C27 87.87(12) . . ?
N6 Ru1 N7 87.81(11) . . ?
N5 Ru1 N7 91.15(11) . . ?
C27 Ru1 N7 172.48(12) . . ?
N6 Ru1 N1 89.77(11) . . ?
N5 Ru1 N1 85.57(11) . . ?
C27 Ru1 N1 83.96(12) . . ?
N7 Ru1 N1 88.53(11) . . ?
N6 Ru1 P1 86.29(8) . . ?
N5 Ru1 P1 98.30(8) . . ?
C27 Ru1 P1 100.01(9) . . ?
N7 Ru1 P1 87.50(8) . . ?
N1 Ru1 P1 174.51(8) . . ?
C13 P1 C7 106.70(16) . . ?
C13 P1 C1 104.04(17) . . ?
C7 P1 C1 98.33(18) . . ?
C13 P1 Ru1 115.68(11) . . ?
C7 P1 Ru1 118.26(13) . . ?
C1 P1 Ru1 111.62(11) . . ?
F6 P2 F3 101.6(5) . . ?
F6 P2 F2 171.5(5) . . ?
F3 P2 F2 86.7(4) . . ?
F6 P2 F1 91.4(3) . . ?
F3 P2 F1 90.1(3) . . ?
F2 P2 F1 90.3(3) . . ?
F6 P2 F5 89.4(4) . . ?
F3 P2 F5 88.9(3) . . ?
F2 P2 F5 89.1(3) . . ?
F1 P2 F5 178.9(3) . . ?
F6 P2 F4 84.8(4) . . ?
F3 P2 F4 173.6(4) . . ?
F2 P2 F4 86.9(4) . . ?
F1 P2 F4 89.2(3) . . ?
F5 P2 F4 91.7(3) . . ?
F12 P3 F11 173.1(5) . . ?
F12 P3 F10 89.7(5) . . ?
F11 P3 F10 95.1(5) . . ?
F12 P3 F7 93.4(4) . . ?
F11 P3 F7 91.5(4) . . ?
F10 P3 F7 91.2(3) . . ?
F12 P3 F9 87.5(4) . . ?
F11 P3 F9 87.5(4) . . ?
F10 P3 F9 175.7(3) . . ?
F7 P3 F9 92.2(2) . . ?
F12 P3 F8 87.3(4) . . ?
F11 P3 F8 87.8(4) . . ?
F10 P3 F8 89.0(3) . . ?
F7 P3 F8 179.2(3) . . ?
F9 P3 F8 87.6(2) . . ?
C19 N1 C23 118.4(3) . . ?
C19 N1 Ru1 117.8(2) . . ?
C23 N1 Ru1 123.8(2) . . ?
C27 N2 C25 111.5(3) . . ?
C27 N2 C24 124.7(3) . . ?
C25 N2 C24 123.6(3) . . ?
C27 N3 C26 110.5(3) . . ?
C27 N3 C28 126.8(3) . . ?
C26 N3 C28 122.3(3) . . ?
C29 N4 C30 122.8(3) . . ?
C29 N4 C36 120.8(3) . . ?
C30 N4 C36 116.4(3) . . ?
C42 N5 Ru1 172.7(3) . . ?
C44 N6 Ru1 178.7(3) . . ?
C46 N7 Ru1 176.0(3) . . ?
C6 C1 C2 119.0(4) . . ?
C6 C1 P1 119.0(3) . . ?
C2 C1 P1 121.9(3) . . ?
C1 C2 C3 119.0(5) . . ?
C4 C3 C2 120.8(5) . . ?
C3 C4 C5 120.8(5) . . ?
C4 C5 C6 119.2(5) . . ?
C1 C6 C5 121.1(5) . . ?
C12 C7 C8 118.5(4) . . ?
C12 C7 P1 120.2(3) . . ?
C8 C7 P1 121.0(3) . . ?
C9 C8 C7 120.4(5) . . ?
C10 C9 C8 120.1(5) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 120.3(5) . . ?
C7 C12 C11 120.5(4) . . ?
C14 C13 C18 118.6(3) . . ?
C14 C13 P1 124.6(3) . . ?
C18 C13 P1 116.6(3) . . ?
C13 C14 C15 120.3(3) . . ?
C16 C15 C14 120.2(4) . . ?
C15 C16 C17 120.7(4) . . ?
C16 C17 C18 119.8(4) . . ?
C17 C18 C13 120.4(4) . . ?
N1 C19 C20 123.1(4) . . ?
C19 C20 C21 118.2(4) . . ?
C22 C21 C20 119.3(4) . . ?
C21 C22 C23 120.2(4) . . ?
N1 C23 C22 120.7(4) . . ?
N1 C23 C24 118.5(3) . . ?
C22 C23 C24 120.7(4) . . ?
N2 C24 C23 112.2(3) . . ?
C26 C25 N2 106.6(3) . . ?
C25 C26 N3 107.3(3) . . ?
N2 C27 N3 104.1(3) . . ?
N2 C27 Ru1 121.6(2) . . ?
N3 C27 Ru1 134.1(2) . . ?
N3 C28 C29 110.7(3) . . ?
O1 C29 N4 123.5(3) . . ?
O1 C29 C28 121.1(3) . . ?
N4 C29 C28 115.4(3) . . ?
C35 C30 C31 120.3(4) . . ?
C35 C30 N4 119.4(3) . . ?
C31 C30 N4 120.1(3) . . ?
C30 C31 C32 119.7(4) . . ?
C33 C32 C31 120.4(4) . . ?
C32 C33 C34 120.1(4) . . ?
C33 C34 C35 120.1(4) . . ?
C30 C35 C34 119.3(4) . . ?
C41 C36 C37 120.0(3) . . ?
C41 C36 N4 121.1(3) . . ?
C37 C36 N4 118.9(3) . . ?
C38 C37 C36 119.7(4) . . ?
C39 C38 C37 120.5(4) . . ?
C40 C39 C38 119.5(4) . . ?
C39 C40 C41 121.0(4) . . ?
C36 C41 C40 119.2(4) . . ?
N5 C42 C43 178.3(4) . . ?
N6 C44 C45 179.2(4) . . ?
N7 C46 C47 178.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.093

_database_code_depnum_ccdc_archive 'CCDC 941842'