# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
'Hsuan Yang'
'Chia-Pei Chung'
'Ying-Chih Lin'
'Yi-Hong Liu'
'Yu Wang'
_publ_contact_author_name        'Ying-Chih Lin'
_publ_contact_author_email       yclin@ntu.edu.tw

data_ic13830
_database_code_depnum_ccdc_archive 'CCDC 798980'
#TrackingRef 'Cpd7cic13830.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H48 B Cl F4 O P2 Ru'
_chemical_formula_weight         956.16

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'
B B 0.0013 0.0007 '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           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                   10.0082(3)
_cell_length_b                   20.6549(5)
_cell_length_c                   21.9508(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.564(2)
_cell_angle_gamma                90.00
_cell_volume                     4516.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7335
_cell_measurement_theta_min      2.9212
_cell_measurement_theta_max      29.3655

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1964
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20880
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0965
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         27.50
_reflns_number_total             10056
_reflns_number_gt                6016
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0687P)^2^+0.0000P] 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         10056
_refine_ls_number_parameters     591
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_ref         0.1132
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   0.817
_refine_ls_restrained_S_all      0.817
_refine_ls_shift/su_max          0.009
_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 0.66302(3) 0.901440(12) 0.872165(12) 0.02615(9) Uani 1 1 d . . .
P1 P 0.56495(9) 0.85864(4) 0.78410(4) 0.0340(2) Uani 1 1 d . . .
P2 P 0.57825(9) 0.81440(4) 0.91803(4) 0.0307(2) Uani 1 1 d . . .
O1 O 0.9537(2) 0.87960(12) 0.87555(12) 0.0387(6) Uani 1 1 d . . .
H1 H 0.954(5) 0.923(2) 0.882(2) 0.084(16) Uiso 1 1 d . . .
C1 C 0.8297(3) 0.85473(15) 0.86402(15) 0.0296(7) Uani 1 1 d . . .
C2 C 0.8444(3) 0.78695(15) 0.84499(15) 0.0293(7) Uani 1 1 d . . .
H2A H 0.7663 0.7660 0.8264 0.035 Uiso 1 1 calc R . .
C3 C 0.9560(3) 0.75252(15) 0.85136(16) 0.0313(8) Uani 1 1 d . . .
H3A H 1.0331 0.7736 0.8708 0.038 Uiso 1 1 calc R . .
C4 C 0.9755(3) 0.68335(15) 0.83123(15) 0.0291(7) Uani 1 1 d . . .
C5 C 1.0444(3) 0.64547(16) 0.88690(17) 0.0357(8) Uani 1 1 d . . .
H5A H 0.9899 0.6508 0.9219 0.043 Uiso 1 1 calc R . .
H5B H 1.0444 0.5988 0.8765 0.043 Uiso 1 1 calc R . .
C6 C 1.1855(4) 0.66559(18) 0.90684(19) 0.0430(9) Uani 1 1 d . . .
H6A H 1.2507 0.6605 0.8785 0.052 Uiso 1 1 calc R . .
C7 C 1.2244(4) 0.6894(2) 0.9600(2) 0.0573(12) Uani 1 1 d . . .
H7A H 1.1617 0.6951 0.9894 0.069 Uiso 1 1 calc R . .
H7B H 1.3157 0.7012 0.9697 0.069 Uiso 1 1 calc R . .
C8 C 1.0642(3) 0.68340(16) 0.77816(16) 0.0318(8) Uani 1 1 d . . .
C9 C 1.0970(4) 0.73910(18) 0.74807(18) 0.0416(9) Uani 1 1 d . . .
H9A H 1.0659 0.7797 0.7613 0.050 Uiso 1 1 calc R . .
C10 C 1.1747(4) 0.7370(2) 0.69875(19) 0.0481(10) Uani 1 1 d . . .
H10A H 1.1952 0.7759 0.6785 0.058 Uiso 1 1 calc R . .
C11 C 1.2214(4) 0.6793(2) 0.67944(18) 0.0503(11) Uani 1 1 d . . .
H11A H 1.2745 0.6779 0.6459 0.060 Uiso 1 1 calc R . .
C12 C 1.1911(4) 0.6229(2) 0.7089(2) 0.0507(10) Uani 1 1 d . . .
H12A H 1.2241 0.5827 0.6958 0.061 Uiso 1 1 calc R . .
C13 C 1.1127(4) 0.62477(18) 0.75769(17) 0.0401(9) Uani 1 1 d . . .
H13A H 1.0917 0.5856 0.7774 0.048 Uiso 1 1 calc R . .
C14 C 0.8396(3) 0.65160(15) 0.81019(16) 0.0309(8) Uani 1 1 d . . .
C15 C 0.7674(4) 0.6174(2) 0.85006(19) 0.0534(11) Uani 1 1 d . . .
H15A H 0.8035 0.6118 0.8914 0.064 Uiso 1 1 calc R . .
C16 C 0.6422(5) 0.5911(2) 0.8306(2) 0.0664(13) Uani 1 1 d . . .
H16A H 0.5942 0.5677 0.8588 0.080 Uiso 1 1 calc R . .
C17 C 0.5880(4) 0.59834(19) 0.7718(2) 0.0521(11) Uani 1 1 d . . .
H17A H 0.5034 0.5798 0.7583 0.062 Uiso 1 1 calc R . .
C18 C 0.6581(4) 0.63300(19) 0.73231(19) 0.0467(10) Uani 1 1 d . . .
H18A H 0.6205 0.6391 0.6913 0.056 Uiso 1 1 calc R . .
C19 C 0.7814(4) 0.65914(17) 0.75063(17) 0.0385(9) Uani 1 1 d . . .
H19A H 0.8277 0.6828 0.7221 0.046 Uiso 1 1 calc R . .
C20 C 0.7483(4) 0.98315(15) 0.93134(17) 0.0352(8) Uani 1 1 d . . .
H20A H 0.8314 0.9814 0.9605 0.042 Uiso 1 1 calc R . .
C21 C 0.7407(4) 1.00305(15) 0.86936(17) 0.0371(9) Uani 1 1 d . . .
H21A H 0.8177 1.0179 0.8471 0.044 Uiso 1 1 calc R . .
C22 C 0.6054(4) 1.00325(16) 0.84619(18) 0.0409(9) Uani 1 1 d . . .
H22A H 0.5692 1.0182 0.8045 0.049 Uiso 1 1 calc R . .
C23 C 0.5276(4) 0.98383(16) 0.89381(19) 0.0423(9) Uani 1 1 d . . .
H23A H 0.4273 0.9826 0.8916 0.051 Uiso 1 1 calc R . .
C24 C 0.6168(4) 0.97099(15) 0.94561(17) 0.0361(8) Uani 1 1 d . . .
H24A H 0.5906 0.9588 0.9869 0.043 Uiso 1 1 calc R . .
C25 C 0.4834(5) 0.7810(2) 0.79816(19) 0.0569(12) Uani 1 1 d . . .
H25A H 0.3864 0.7852 0.7848 0.068 Uiso 1 1 calc R . .
H25B H 0.5202 0.7477 0.7720 0.068 Uiso 1 1 calc R . .
C26 C 0.4976(5) 0.7577(2) 0.86099(19) 0.0578(12) Uani 1 1 d . . .
H26A H 0.5506 0.7172 0.8626 0.069 Uiso 1 1 calc R . .
H26B H 0.4073 0.7470 0.8728 0.069 Uiso 1 1 calc R . .
C27 C 0.4265(4) 0.90547(18) 0.74370(18) 0.0450(10) Uani 1 1 d . . .
C28 C 0.3107(4) 0.9164(3) 0.7722(2) 0.0714(14) Uani 1 1 d . . .
H28A H 0.3052 0.9010 0.8126 0.086 Uiso 1 1 calc R . .
C29 C 0.2035(5) 0.9495(3) 0.7425(3) 0.0865(18) Uani 1 1 d . . .
H29A H 0.1241 0.9557 0.7622 0.104 Uiso 1 1 calc R . .
C30 C 0.2112(6) 0.9729(3) 0.6856(3) 0.0835(18) Uani 1 1 d . . .
H30A H 0.1370 0.9955 0.6654 0.100 Uiso 1 1 calc R . .
C31 C 0.3255(6) 0.9642(2) 0.6568(2) 0.0666(15) Uani 1 1 d . . .
H31A H 0.3304 0.9811 0.6168 0.080 Uiso 1 1 calc R . .
C32 C 0.4345(4) 0.93063(17) 0.68592(19) 0.0474(10) Uani 1 1 d . . .
H32A H 0.5140 0.9251 0.6661 0.057 Uiso 1 1 calc R . .
C33 C 0.6708(4) 0.84342(17) 0.72263(16) 0.0385(9) Uani 1 1 d . . .
C34 C 0.7880(4) 0.8789(2) 0.71983(19) 0.0559(11) Uani 1 1 d . . .
H34A H 0.8121 0.9109 0.7501 0.067 Uiso 1 1 calc R . .
C35 C 0.8696(5) 0.8684(3) 0.6738(2) 0.0773(16) Uani 1 1 d . . .
H35A H 0.9484 0.8936 0.6717 0.093 Uiso 1 1 calc R . .
C36 C 0.8361(5) 0.8206(3) 0.6302(2) 0.0742(15) Uani 1 1 d . . .
H36A H 0.8941 0.8118 0.5994 0.089 Uiso 1 1 calc R . .
C37 C 0.7215(5) 0.7869(2) 0.63174(19) 0.0584(12) Uani 1 1 d . . .
H37A H 0.6974 0.7555 0.6010 0.070 Uiso 1 1 calc R . .
C38 C 0.6383(4) 0.79735(18) 0.67742(17) 0.0452(10) Uani 1 1 d . . .
H38A H 0.5581 0.7728 0.6780 0.054 Uiso 1 1 calc R . .
C39 C 0.4496(3) 0.83240(15) 0.96954(16) 0.0324(8) Uani 1 1 d . . .
C40 C 0.4816(4) 0.83492(17) 1.03223(17) 0.0370(8) Uani 1 1 d . . .
H40A H 0.5709 0.8261 1.0489 0.044 Uiso 1 1 calc R . .
C41 C 0.3858(4) 0.84998(18) 1.07074(19) 0.0440(9) Uani 1 1 d . . .
H41A H 0.4096 0.8521 1.1137 0.053 Uiso 1 1 calc R . .
C42 C 0.2566(4) 0.86197(16) 1.0477(2) 0.0477(11) Uani 1 1 d . . .
H42A H 0.1900 0.8711 1.0745 0.057 Uiso 1 1 calc R . .
C43 C 0.2235(4) 0.8608(2) 0.9862(2) 0.0557(12) Uani 1 1 d . . .
H43A H 0.1340 0.8703 0.9702 0.067 Uiso 1 1 calc R . .
C44 C 0.3182(4) 0.8461(2) 0.9468(2) 0.0533(11) Uani 1 1 d . . .
H44A H 0.2937 0.8454 0.9039 0.064 Uiso 1 1 calc R . .
C45 C 0.6911(4) 0.76364(16) 0.96827(16) 0.0345(8) Uani 1 1 d . . .
C46 C 0.8066(4) 0.79063(17) 0.99830(17) 0.0374(9) Uani 1 1 d . . .
H46A H 0.8290 0.8342 0.9900 0.045 Uiso 1 1 calc R . .
C47 C 0.8886(4) 0.75562(19) 1.03957(18) 0.0465(10) Uani 1 1 d . . .
H47A H 0.9665 0.7751 1.0599 0.056 Uiso 1 1 calc R . .
C48 C 0.8587(5) 0.6926(2) 1.0515(2) 0.0591(12) Uani 1 1 d . . .
H48A H 0.9165 0.6679 1.0794 0.071 Uiso 1 1 calc R . .
C49 C 0.7447(5) 0.6655(2) 1.0231(2) 0.0656(13) Uani 1 1 d . . .
H49A H 0.7231 0.6219 1.0318 0.079 Uiso 1 1 calc R . .
C50 C 0.6604(5) 0.70047(18) 0.98166(19) 0.0535(11) Uani 1 1 d . . .
H50A H 0.5813 0.6810 0.9624 0.064 Uiso 1 1 calc R . .
B1 B 0.0992(4) 0.0440(3) 0.9043(2) 0.0482(13) Uani 1 1 d . . .
F1 F 0.2342(2) 0.04957(14) 0.91710(12) 0.0707(8) Uani 1 1 d . A .
F2 F 0.0389(5) 0.0962(2) 0.9123(4) 0.075(2) Uani 0.631(8) 1 d P A 1
F3 F 0.0468(4) -0.01038(19) 0.9335(2) 0.0439(13) Uani 0.631(8) 1 d P A 1
F4 F 0.0691(5) 0.0249(3) 0.8392(2) 0.0741(18) Uani 0.631(8) 1 d P A 1
F2' F 0.0418(7) 0.0668(5) 0.9637(4) 0.071(3) Uani 0.369(8) 1 d P A 2
F3' F 0.0602(11) -0.0049(5) 0.8872(8) 0.127(7) Uani 0.369(8) 1 d P A 2
F4' F 0.0505(10) 0.0972(7) 0.8708(7) 0.116(6) Uani 0.369(8) 1 d P A 2
Cl1 Cl 0.6469(8) 0.4776(2) 0.9773(2) 0.181(2) Uani 0.50 1 d P . .
Cl2 Cl 0.9326(5) 0.4874(2) 0.9778(3) 0.1611(19) Uani 0.50 1 d P . .
C51 C 0.7953(15) 0.4629(5) 0.9482(6) 0.095(4) Uani 0.50 1 d P . .
H51A H 0.8031 0.4152 0.9451 0.114 Uiso 0.50 1 calc PR . .
H51B H 0.7857 0.4796 0.9058 0.114 Uiso 0.50 1 calc PR . .

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 0.02656(14) 0.02377(13) 0.02705(14) -0.00208(12) -0.00293(10) 0.00253(12)
P1 0.0344(5) 0.0348(5) 0.0306(5) -0.0031(4) -0.0080(4) 0.0003(4)
P2 0.0337(5) 0.0273(4) 0.0305(5) -0.0026(4) -0.0011(4) -0.0021(4)
O1 0.0277(13) 0.0298(13) 0.0573(17) -0.0081(12) -0.0021(12) -0.0040(11)
C1 0.0295(18) 0.0313(17) 0.0272(18) -0.0030(14) -0.0024(14) -0.0010(15)
C2 0.0253(18) 0.0286(17) 0.0334(19) -0.0040(14) -0.0011(14) -0.0005(15)
C3 0.0301(18) 0.0312(17) 0.0324(19) -0.0053(15) 0.0017(15) -0.0056(16)
C4 0.0278(18) 0.0296(17) 0.0299(18) -0.0041(14) 0.0017(14) 0.0034(14)
C5 0.035(2) 0.0351(18) 0.037(2) -0.0013(16) 0.0015(16) 0.0030(16)
C6 0.036(2) 0.050(2) 0.043(2) 0.0077(19) 0.0036(18) -0.0021(18)
C7 0.043(2) 0.083(3) 0.045(3) 0.009(2) -0.002(2) -0.014(2)
C8 0.0270(18) 0.0357(19) 0.0322(19) -0.0053(15) 0.0011(15) 0.0006(15)
C9 0.040(2) 0.043(2) 0.042(2) -0.0016(18) 0.0064(18) -0.0008(18)
C10 0.038(2) 0.066(3) 0.042(2) 0.004(2) 0.0055(18) -0.012(2)
C11 0.036(2) 0.085(3) 0.032(2) -0.010(2) 0.0092(17) 0.001(2)
C12 0.042(2) 0.061(3) 0.050(3) -0.018(2) 0.008(2) 0.008(2)
C13 0.041(2) 0.043(2) 0.037(2) -0.0075(17) 0.0077(17) 0.0034(18)
C14 0.0321(19) 0.0247(16) 0.036(2) -0.0066(15) 0.0027(16) -0.0007(15)
C15 0.054(3) 0.066(3) 0.039(2) 0.004(2) -0.001(2) -0.021(2)
C16 0.058(3) 0.073(3) 0.066(3) 0.009(3) -0.001(2) -0.031(2)
C17 0.043(2) 0.045(2) 0.065(3) -0.012(2) -0.009(2) -0.014(2)
C18 0.043(2) 0.057(2) 0.039(2) -0.014(2) -0.0050(19) 0.003(2)
C19 0.039(2) 0.041(2) 0.035(2) -0.0016(16) 0.0006(18) 0.0028(18)
C20 0.042(2) 0.0236(16) 0.039(2) -0.0048(15) -0.0047(17) -0.0004(16)
C21 0.045(2) 0.0228(16) 0.045(2) -0.0009(16) 0.0093(18) -0.0006(16)
C22 0.052(2) 0.0264(17) 0.042(2) 0.0031(16) -0.0048(19) 0.0108(17)
C23 0.035(2) 0.0314(18) 0.059(3) -0.0099(18) 0.0016(19) 0.0110(17)
C24 0.046(2) 0.0234(16) 0.039(2) -0.0119(15) 0.0051(18) -0.0024(16)
C25 0.070(3) 0.052(2) 0.045(3) 0.003(2) -0.018(2) -0.026(2)
C26 0.082(3) 0.049(2) 0.041(2) -0.0101(19) 0.000(2) -0.033(2)
C27 0.042(2) 0.048(2) 0.041(2) -0.0073(19) -0.0159(18) -0.0004(19)
C28 0.038(2) 0.115(4) 0.057(3) 0.004(3) -0.015(2) 0.016(3)
C29 0.045(3) 0.118(5) 0.090(5) -0.008(4) -0.022(3) 0.022(3)
C30 0.067(4) 0.077(4) 0.096(5) -0.005(3) -0.046(3) 0.018(3)
C31 0.086(4) 0.040(2) 0.064(3) 0.003(2) -0.037(3) 0.002(2)
C32 0.056(3) 0.0347(19) 0.047(3) -0.0031(18) -0.014(2) 0.0054(19)
C33 0.044(2) 0.041(2) 0.028(2) 0.0001(16) -0.0058(16) 0.0070(18)
C34 0.058(3) 0.077(3) 0.032(2) -0.003(2) 0.001(2) -0.014(2)
C35 0.062(3) 0.128(5) 0.043(3) -0.007(3) 0.008(2) -0.022(3)
C36 0.066(3) 0.120(5) 0.037(3) -0.005(3) 0.005(2) 0.017(3)
C37 0.075(3) 0.063(3) 0.034(2) -0.008(2) -0.008(2) 0.021(3)
C38 0.053(2) 0.046(2) 0.035(2) -0.0025(18) -0.0053(19) 0.0095(19)
C39 0.0300(19) 0.0277(17) 0.039(2) 0.0030(15) 0.0017(16) -0.0033(15)
C40 0.032(2) 0.0399(19) 0.038(2) -0.0036(16) 0.0020(16) -0.0003(16)
C41 0.045(2) 0.044(2) 0.044(2) -0.0060(18) 0.0122(19) -0.0047(19)
C42 0.044(2) 0.0282(19) 0.075(3) 0.0042(19) 0.024(2) 0.0001(18)
C43 0.025(2) 0.058(3) 0.083(4) 0.022(2) 0.003(2) 0.0051(19)
C44 0.038(2) 0.069(3) 0.050(3) 0.019(2) -0.007(2) 0.000(2)
C45 0.040(2) 0.0298(18) 0.035(2) 0.0024(15) 0.0108(16) 0.0077(16)
C46 0.039(2) 0.0367(19) 0.036(2) 0.0041(16) 0.0054(17) 0.0074(17)
C47 0.048(2) 0.050(2) 0.041(2) 0.0062(19) 0.0005(19) 0.012(2)
C48 0.078(3) 0.051(3) 0.047(3) 0.010(2) -0.005(2) 0.023(2)
C49 0.101(4) 0.034(2) 0.059(3) 0.011(2) -0.006(3) 0.002(3)
C50 0.074(3) 0.032(2) 0.053(3) 0.0059(19) -0.002(2) -0.005(2)
B1 0.024(2) 0.064(3) 0.056(3) 0.030(3) 0.005(2) 0.006(2)
F1 0.0304(12) 0.112(2) 0.0694(18) 0.0326(16) 0.0053(12) 0.0025(13)
F2 0.059(3) 0.038(3) 0.130(7) -0.019(4) 0.015(4) -0.003(2)
F3 0.044(2) 0.045(2) 0.040(2) 0.0129(19) -0.0027(18) -0.0157(17)
F4 0.075(3) 0.111(4) 0.035(3) 0.013(3) 0.000(2) -0.015(3)
F2' 0.048(4) 0.104(7) 0.061(6) -0.012(5) 0.006(4) 0.000(4)
F3' 0.120(9) 0.077(7) 0.20(2) -0.066(11) 0.086(10) -0.054(6)
F4' 0.041(5) 0.177(13) 0.127(11) 0.083(11) -0.011(6) 0.001(6)
Cl1 0.303(8) 0.104(3) 0.127(4) 0.014(3) -0.023(4) 0.011(4)
Cl2 0.174(5) 0.131(3) 0.181(5) 0.064(4) 0.030(4) -0.002(3)
C51 0.135(12) 0.067(7) 0.074(8) 0.013(6) -0.031(8) -0.008(8)

_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 C1 1.950(3) . ?
Ru1 C22 2.240(3) . ?
Ru1 C24 2.241(3) . ?
Ru1 C21 2.241(3) . ?
Ru1 C20 2.247(3) . ?
Ru1 C23 2.255(3) . ?
Ru1 P1 2.2614(9) . ?
Ru1 P2 2.2652(9) . ?
P1 C33 1.822(4) . ?
P1 C25 1.839(4) . ?
P1 C27 1.845(4) . ?
P2 C45 1.830(3) . ?
P2 C39 1.832(4) . ?
P2 C26 1.842(4) . ?
O1 C1 1.345(4) . ?
C1 C2 1.472(4) . ?
C2 C3 1.320(5) . ?
C3 C4 1.514(4) . ?
C4 C8 1.531(5) . ?
C4 C14 1.540(5) . ?
C4 C5 1.555(5) . ?
C5 C6 1.496(5) . ?
C6 C7 1.291(6) . ?
C8 C9 1.382(5) . ?
C8 C13 1.395(5) . ?
C9 C10 1.394(5) . ?
C10 C11 1.362(6) . ?
C11 C12 1.381(6) . ?
C12 C13 1.387(5) . ?
C14 C15 1.382(5) . ?
C14 C19 1.388(5) . ?
C15 C16 1.395(6) . ?
C16 C17 1.360(6) . ?
C17 C18 1.368(6) . ?
C18 C19 1.371(5) . ?
C20 C24 1.405(5) . ?
C20 C21 1.416(5) . ?
C21 C22 1.400(5) . ?
C22 C23 1.421(5) . ?
C23 C24 1.401(5) . ?
C25 C26 1.454(6) . ?
C27 C32 1.380(6) . ?
C27 C28 1.387(6) . ?
C28 C29 1.380(6) . ?
C29 C30 1.348(8) . ?
C30 C31 1.372(8) . ?
C31 C32 1.394(6) . ?
C33 C34 1.390(6) . ?
C33 C38 1.391(5) . ?
C34 C35 1.378(6) . ?
C35 C36 1.393(7) . ?
C36 C37 1.345(7) . ?
C37 C38 1.381(6) . ?
C39 C40 1.383(5) . ?
C39 C44 1.389(5) . ?
C40 C41 1.374(5) . ?
C41 C42 1.365(5) . ?
C42 C43 1.358(6) . ?
C43 C44 1.378(6) . ?
C45 C50 1.379(5) . ?
C45 C46 1.391(5) . ?
C46 C47 1.369(5) . ?
C47 C48 1.367(6) . ?
C48 C49 1.366(6) . ?
C49 C50 1.382(6) . ?
B1 F3' 1.133(9) . ?
B1 F2 1.255(7) . ?
B1 F1 1.358(5) . ?
B1 F4' 1.384(12) . ?
B1 F3 1.418(6) . ?
B1 F4 1.485(7) . ?
B1 F2' 1.548(9) . ?
Cl1 C51 1.700(15) . ?
Cl2 C51 1.547(12) . ?
Cl2 Cl2 1.668(11) 3_767 ?

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
C1 Ru1 C22 129.99(15) . . ?
C1 Ru1 C24 128.41(13) . . ?
C22 Ru1 C24 61.00(14) . . ?
C1 Ru1 C21 99.14(14) . . ?
C22 Ru1 C21 36.41(13) . . ?
C24 Ru1 C21 61.04(13) . . ?
C1 Ru1 C20 98.29(13) . . ?
C22 Ru1 C20 61.06(13) . . ?
C24 Ru1 C20 36.49(13) . . ?
C21 Ru1 C20 36.79(13) . . ?
C1 Ru1 C23 158.40(14) . . ?
C22 Ru1 C23 36.85(14) . . ?
C24 Ru1 C23 36.32(13) . . ?
C21 Ru1 C23 61.07(14) . . ?
C20 Ru1 C23 60.91(13) . . ?
C1 Ru1 P1 91.86(10) . . ?
C22 Ru1 P1 93.99(10) . . ?
C24 Ru1 P1 139.71(10) . . ?
C21 Ru1 P1 117.75(10) . . ?
C20 Ru1 P1 153.75(9) . . ?
C23 Ru1 P1 104.78(10) . . ?
C1 Ru1 P2 90.50(10) . . ?
C22 Ru1 P2 139.46(11) . . ?
C24 Ru1 P2 94.39(10) . . ?
C21 Ru1 P2 154.34(10) . . ?
C20 Ru1 P2 118.48(10) . . ?
C23 Ru1 P2 104.27(11) . . ?
P1 Ru1 P2 85.38(3) . . ?
C33 P1 C25 105.9(2) . . ?
C33 P1 C27 101.42(18) . . ?
C25 P1 C27 102.29(19) . . ?
C33 P1 Ru1 117.73(12) . . ?
C25 P1 Ru1 111.12(13) . . ?
C27 P1 Ru1 116.71(12) . . ?
C45 P2 C39 100.02(16) . . ?
C45 P2 C26 104.46(19) . . ?
C39 P2 C26 105.1(2) . . ?
C45 P2 Ru1 119.12(12) . . ?
C39 P2 Ru1 115.42(11) . . ?
C26 P2 Ru1 111.13(14) . . ?
O1 C1 C2 107.5(3) . . ?
O1 C1 Ru1 125.2(2) . . ?
C2 C1 Ru1 127.3(2) . . ?
C3 C2 C1 126.1(3) . . ?
C2 C3 C4 127.5(3) . . ?
C3 C4 C8 108.8(3) . . ?
C3 C4 C14 110.8(3) . . ?
C8 C4 C14 109.4(3) . . ?
C3 C4 C5 107.8(3) . . ?
C8 C4 C5 110.6(3) . . ?
C14 C4 C5 109.5(3) . . ?
C6 C5 C4 115.1(3) . . ?
C7 C6 C5 124.3(4) . . ?
C9 C8 C13 117.5(3) . . ?
C9 C8 C4 123.1(3) . . ?
C13 C8 C4 119.3(3) . . ?
C8 C9 C10 121.4(4) . . ?
C11 C10 C9 120.2(4) . . ?
C10 C11 C12 119.6(4) . . ?
C11 C12 C13 120.4(4) . . ?
C12 C13 C8 120.8(4) . . ?
C15 C14 C19 117.2(3) . . ?
C15 C14 C4 121.9(3) . . ?
C19 C14 C4 120.8(3) . . ?
C14 C15 C16 121.0(4) . . ?
C17 C16 C15 120.8(4) . . ?
C16 C17 C18 118.5(4) . . ?
C17 C18 C19 121.5(4) . . ?
C18 C19 C14 121.1(4) . . ?
C24 C20 C21 107.6(3) . . ?
C24 C20 Ru1 71.52(19) . . ?
C21 C20 Ru1 71.37(19) . . ?
C22 C21 C20 108.1(3) . . ?
C22 C21 Ru1 71.75(19) . . ?
C20 C21 Ru1 71.84(19) . . ?
C21 C22 C23 108.2(3) . . ?
C21 C22 Ru1 71.85(18) . . ?
C23 C22 Ru1 72.16(19) . . ?
C24 C23 C22 107.4(3) . . ?
C24 C23 Ru1 71.30(19) . . ?
C22 C23 Ru1 70.99(19) . . ?
C23 C24 C20 108.8(4) . . ?
C23 C24 Ru1 72.4(2) . . ?
C20 C24 Ru1 72.0(2) . . ?
C26 C25 P1 116.3(3) . . ?
C25 C26 P2 115.5(3) . . ?
C32 C27 C28 118.5(4) . . ?
C32 C27 P1 122.1(3) . . ?
C28 C27 P1 119.3(3) . . ?
C29 C28 C27 120.9(5) . . ?
C30 C29 C28 120.2(6) . . ?
C29 C30 C31 120.4(5) . . ?
C30 C31 C32 120.3(5) . . ?
C27 C32 C31 119.7(5) . . ?
C34 C33 C38 118.0(4) . . ?
C34 C33 P1 119.7(3) . . ?
C38 C33 P1 122.3(3) . . ?
C35 C34 C33 120.8(4) . . ?
C34 C35 C36 119.7(5) . . ?
C37 C36 C35 119.9(5) . . ?
C36 C37 C38 120.9(4) . . ?
C37 C38 C33 120.6(4) . . ?
C40 C39 C44 118.0(4) . . ?
C40 C39 P2 120.8(3) . . ?
C44 C39 P2 121.1(3) . . ?
C41 C40 C39 120.8(4) . . ?
C42 C41 C40 120.4(4) . . ?
C43 C42 C41 119.8(4) . . ?
C42 C43 C44 120.7(4) . . ?
C43 C44 C39 120.3(4) . . ?
C50 C45 C46 118.1(3) . . ?
C50 C45 P2 122.3(3) . . ?
C46 C45 P2 119.5(3) . . ?
C47 C46 C45 121.3(3) . . ?
C48 C47 C46 120.1(4) . . ?
C49 C48 C47 119.4(4) . . ?
C48 C49 C50 121.1(4) . . ?
C45 C50 C49 120.0(4) . . ?
F3' B1 F2 131.0(8) . . ?
F3' B1 F1 116.6(8) . . ?
F2 B1 F1 112.4(5) . . ?
F3' B1 F4' 116.1(12) . . ?
F2 B1 F4' 40.8(6) . . ?
F1 B1 F4' 109.5(6) . . ?
F3' B1 F3 46.7(8) . . ?
F2 B1 F3 114.4(5) . . ?
F1 B1 F3 112.2(4) . . ?
F4' B1 F3 137.9(6) . . ?
F3' B1 F4 54.1(9) . . ?
F2 B1 F4 107.9(5) . . ?
F1 B1 F4 109.0(4) . . ?
F4' B1 F4 70.9(8) . . ?
F3 B1 F4 100.1(5) . . ?
F3' B1 F2' 114.0(8) . . ?
F2 B1 F2' 53.1(5) . . ?
F1 B1 F2' 104.0(5) . . ?
F4' B1 F2' 93.8(9) . . ?
F3 B1 F2' 71.1(4) . . ?
F4 B1 F2' 146.6(5) . . ?
C51 Cl2 Cl2 169.1(8) . 3_767 ?
Cl2 C51 Cl1 123.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.242
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.079

data_ic14109
_database_code_depnum_ccdc_archive 'CCDC 798981'
#TrackingRef 'Cpd6ic14109.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H46 O2 P2 Ru'
_chemical_formula_weight         841.88

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'
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'

_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                   9.7453(2)
_cell_length_b                   9.8887(2)
_cell_length_c                   21.9565(3)
_cell_angle_alpha                102.050(1)
_cell_angle_beta                 96.640(1)
_cell_angle_gamma                101.361(2)
_cell_volume                     2001.44(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31143
_cell_measurement_theta_min      3.1116
_cell_measurement_theta_max      30.2551

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95689
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            46602
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.12
_diffrn_reflns_theta_max         27.50
_reflns_number_total             9189
_reflns_number_gt                8126
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  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^)+(0.0327P)^2^+0.9425P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9189
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0585
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001

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 0.019151(12) 0.538016(12) 0.229276(5) 0.01384(4) Uani 1 1 d . . .
P1 P -0.04234(4) 0.56987(4) 0.133107(17) 0.01637(8) Uani 1 1 d . . .
P2 P 0.22413(4) 0.51162(4) 0.195827(17) 0.01581(8) Uani 1 1 d . . .
O1 O 0.14756(12) 0.82349(11) 0.21577(5) 0.0216(2) Uani 1 1 d . . .
O2 O -0.00106(11) 0.94894(11) 0.36379(5) 0.0210(2) Uani 1 1 d . . .
C1 C 0.11830(15) 0.74688(15) 0.25291(7) 0.0172(3) Uani 1 1 d . . .
C2 C 0.16300(15) 0.82706(15) 0.32116(7) 0.0168(3) Uani 1 1 d . . .
C3 C 0.13407(15) 0.97287(15) 0.34310(7) 0.0165(3) Uani 1 1 d . . .
H3A H 0.1349 1.0260 0.3090 0.020 Uiso 1 1 calc R . .
C4 C 0.25697(15) 1.04601(15) 0.39977(6) 0.0162(3) Uani 1 1 d . . .
C5 C 0.28015(16) 0.91641(15) 0.42657(7) 0.0190(3) Uani 1 1 d . . .
H5A H 0.3804 0.9296 0.4457 0.023 Uiso 1 1 calc R . .
H5B H 0.2186 0.9006 0.4585 0.023 Uiso 1 1 calc R . .
C6 C 0.23875(16) 0.79545(16) 0.36838(7) 0.0193(3) Uani 1 1 d . . .
H6A H 0.2640 0.7067 0.3658 0.023 Uiso 1 1 calc R . .
C7 C -0.08195(17) 1.04974(18) 0.35457(8) 0.0278(4) Uani 1 1 d . . .
H7A H -0.1722 1.0265 0.3699 0.042 Uiso 1 1 calc R . .
H7B H -0.1005 1.0475 0.3095 0.042 Uiso 1 1 calc R . .
H7C H -0.0290 1.1449 0.3780 0.042 Uiso 1 1 calc R . .
C8 C 0.39520(16) 1.10526(15) 0.37772(7) 0.0175(3) Uani 1 1 d . . .
C9 C 0.51469(17) 1.16887(17) 0.42417(7) 0.0235(3) Uani 1 1 d . . .
H9A H 0.5072 1.1713 0.4671 0.028 Uiso 1 1 calc R . .
C10 C 0.64304(17) 1.22810(18) 0.40910(8) 0.0272(4) Uani 1 1 d . . .
H10A H 0.7230 1.2694 0.4414 0.033 Uiso 1 1 calc R . .
C11 C 0.65508(18) 1.22716(18) 0.34667(8) 0.0280(4) Uani 1 1 d . . .
H11A H 0.7425 1.2698 0.3361 0.034 Uiso 1 1 calc R . .
C12 C 0.53907(18) 1.16386(18) 0.30017(8) 0.0268(4) Uani 1 1 d . . .
H12A H 0.5473 1.1620 0.2573 0.032 Uiso 1 1 calc R . .
C13 C 0.40964(17) 1.10241(16) 0.31530(7) 0.0220(3) Uani 1 1 d . . .
H13A H 0.3309 1.0583 0.2827 0.026 Uiso 1 1 calc R . .
C14 C 0.21509(15) 1.16612(15) 0.44458(7) 0.0174(3) Uani 1 1 d . . .
C15 C 0.24320(18) 1.30298(17) 0.43458(7) 0.0238(3) Uani 1 1 d . . .
H15A H 0.2949 1.3219 0.4020 0.029 Uiso 1 1 calc R . .
C16 C 0.1972(2) 1.41201(18) 0.47133(8) 0.0298(4) Uani 1 1 d . . .
H16A H 0.2175 1.5044 0.4637 0.036 Uiso 1 1 calc R . .
C17 C 0.12152(19) 1.38660(18) 0.51920(8) 0.0283(4) Uani 1 1 d . . .
H17A H 0.0902 1.4612 0.5445 0.034 Uiso 1 1 calc R . .
C18 C 0.09247(17) 1.25218(18) 0.52962(7) 0.0255(3) Uani 1 1 d . . .
H18A H 0.0398 1.2336 0.5619 0.031 Uiso 1 1 calc R . .
C19 C 0.13994(16) 1.14302(17) 0.49304(7) 0.0210(3) Uani 1 1 d . . .
H19A H 0.1206 1.0512 0.5014 0.025 Uiso 1 1 calc R . .
C20 C -0.11949(17) 0.55481(18) 0.30448(7) 0.0250(3) Uani 1 1 d . . .
H20A H -0.1412 0.6443 0.3278 0.030 Uiso 1 1 calc R . .
C21 C -0.00877(17) 0.49260(18) 0.32471(7) 0.0247(3) Uani 1 1 d . . .
H21A H 0.0617 0.5307 0.3645 0.030 Uiso 1 1 calc R . .
C22 C -0.02294(18) 0.36080(17) 0.28086(8) 0.0261(3) Uani 1 1 d . . .
H22A H 0.0371 0.2908 0.2844 0.031 Uiso 1 1 calc R . .
C23 C -0.14279(18) 0.34040(18) 0.23411(8) 0.0269(4) Uani 1 1 d . . .
H23A H -0.1826 0.2539 0.1990 0.032 Uiso 1 1 calc R . .
C24 C -0.20136(17) 0.46209(19) 0.24865(8) 0.0266(4) Uani 1 1 d . . .
H24A H -0.2907 0.4752 0.2257 0.032 Uiso 1 1 calc R . .
C25 C 0.10684(17) 0.57223(19) 0.08714(7) 0.0258(3) Uani 1 1 d . . .
H25A H 0.0908 0.4801 0.0560 0.031 Uiso 1 1 calc R . .
H25B H 0.1094 0.6477 0.0636 0.031 Uiso 1 1 calc R . .
C26 C 0.24893(16) 0.59871(17) 0.13003(7) 0.0214(3) Uani 1 1 d . . .
H26A H 0.2871 0.7021 0.1468 0.026 Uiso 1 1 calc R . .
H26B H 0.3178 0.5601 0.1057 0.026 Uiso 1 1 calc R . .
C27 C -0.18367(17) 0.42874(16) 0.07968(7) 0.0194(3) Uani 1 1 d . . .
C28 C -0.31877(18) 0.44832(18) 0.06195(8) 0.0258(3) Uani 1 1 d . . .
H28A H -0.3409 0.5369 0.0783 0.031 Uiso 1 1 calc R . .
C29 C -0.42208(19) 0.34013(19) 0.02067(8) 0.0326(4) Uani 1 1 d . . .
H29A H -0.5141 0.3548 0.0093 0.039 Uiso 1 1 calc R . .
C30 C -0.3907(2) 0.21155(18) -0.00375(8) 0.0331(4) Uani 1 1 d . . .
H30A H -0.4601 0.1385 -0.0329 0.040 Uiso 1 1 calc R . .
C31 C -0.2584(2) 0.18951(18) 0.01428(8) 0.0317(4) Uani 1 1 d . . .
H31A H -0.2370 0.1007 -0.0022 0.038 Uiso 1 1 calc R . .
C32 C -0.15610(19) 0.29599(17) 0.05639(7) 0.0255(3) Uani 1 1 d . . .
H32A H -0.0663 0.2784 0.0695 0.031 Uiso 1 1 calc R . .
C33 C -0.11437(17) 0.72346(16) 0.12407(7) 0.0211(3) Uani 1 1 d . . .
C34 C -0.17149(18) 0.79416(17) 0.17295(8) 0.0260(3) Uani 1 1 d . . .
H34A H -0.1653 0.7678 0.2122 0.031 Uiso 1 1 calc R . .
C35 C -0.2376(2) 0.90302(19) 0.16499(9) 0.0326(4) Uani 1 1 d . . .
H35A H -0.2762 0.9507 0.1988 0.039 Uiso 1 1 calc R . .
C36 C -0.2473(2) 0.94209(19) 0.10797(9) 0.0353(4) Uani 1 1 d . . .
H36A H -0.2916 1.0172 0.1027 0.042 Uiso 1 1 calc R . .
C37 C -0.1921(2) 0.87137(19) 0.05878(9) 0.0365(4) Uani 1 1 d . . .
H37A H -0.1998 0.8970 0.0194 0.044 Uiso 1 1 calc R . .
C38 C -0.1259(2) 0.76339(18) 0.06674(8) 0.0291(4) Uani 1 1 d . . .
H38A H -0.0877 0.7158 0.0328 0.035 Uiso 1 1 calc R . .
C39 C 0.25231(17) 0.33305(16) 0.16587(7) 0.0198(3) Uani 1 1 d . . .
C40 C 0.14845(18) 0.21260(16) 0.16332(7) 0.0239(3) Uani 1 1 d . . .
H40A H 0.0575 0.2223 0.1724 0.029 Uiso 1 1 calc R . .
C41 C 0.1761(2) 0.07801(18) 0.14757(8) 0.0320(4) Uani 1 1 d . . .
H41A H 0.1048 -0.0035 0.1467 0.038 Uiso 1 1 calc R . .
C42 C 0.3072(2) 0.06331(19) 0.13323(8) 0.0351(4) Uani 1 1 d . . .
H42A H 0.3273 -0.0283 0.1237 0.042 Uiso 1 1 calc R . .
C43 C 0.4097(2) 0.1818(2) 0.13274(8) 0.0347(4) Uani 1 1 d . . .
H43A H 0.4985 0.1711 0.1210 0.042 Uiso 1 1 calc R . .
C44 C 0.38269(19) 0.31601(18) 0.14942(8) 0.0276(4) Uani 1 1 d . . .
H44A H 0.4538 0.3971 0.1496 0.033 Uiso 1 1 calc R . .
C45 C 0.38440(16) 0.58919(17) 0.25438(7) 0.0212(3) Uani 1 1 d . . .
C46 C 0.42245(19) 0.51134(19) 0.29735(8) 0.0285(4) Uani 1 1 d . . .
H46A H 0.3751 0.4147 0.2913 0.034 Uiso 1 1 calc R . .
C47 C 0.5292(2) 0.5748(2) 0.34884(9) 0.0410(5) Uani 1 1 d . . .
H47A H 0.5550 0.5216 0.3779 0.049 Uiso 1 1 calc R . .
C48 C 0.5979(2) 0.7155(2) 0.35780(10) 0.0474(6) Uani 1 1 d . . .
H48A H 0.6697 0.7593 0.3934 0.057 Uiso 1 1 calc R . .
C49 C 0.5625(2) 0.7924(2) 0.31522(11) 0.0433(5) Uani 1 1 d . . .
H49A H 0.6109 0.8887 0.3213 0.052 Uiso 1 1 calc R . .
C50 C 0.45654(18) 0.72999(19) 0.26361(9) 0.0308(4) Uani 1 1 d . . .
H50A H 0.4330 0.7836 0.2343 0.037 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 0.01521(6) 0.01336(6) 0.01242(6) 0.00308(4) 0.00237(4) 0.00190(4)
P1 0.01990(19) 0.01533(18) 0.01323(17) 0.00352(14) 0.00149(14) 0.00309(14)
P2 0.01643(18) 0.01413(17) 0.01673(18) 0.00368(14) 0.00366(14) 0.00260(14)
O1 0.0279(6) 0.0163(5) 0.0188(5) 0.0052(4) 0.0014(4) 0.0011(4)
O2 0.0156(5) 0.0196(5) 0.0273(6) 0.0055(4) 0.0034(4) 0.0034(4)
C1 0.0163(7) 0.0172(7) 0.0177(7) 0.0028(6) 0.0015(5) 0.0051(6)
C2 0.0183(7) 0.0135(7) 0.0172(7) 0.0028(5) 0.0022(6) 0.0012(5)
C3 0.0165(7) 0.0155(7) 0.0161(7) 0.0029(5) 0.0014(5) 0.0020(5)
C4 0.0177(7) 0.0151(7) 0.0144(7) 0.0025(5) 0.0016(5) 0.0020(5)
C5 0.0210(7) 0.0175(7) 0.0173(7) 0.0042(6) 0.0002(6) 0.0029(6)
C6 0.0213(7) 0.0154(7) 0.0204(7) 0.0032(6) 0.0029(6) 0.0037(6)
C7 0.0200(8) 0.0261(9) 0.0354(9) 0.0037(7) -0.0011(7) 0.0076(7)
C8 0.0180(7) 0.0142(7) 0.0197(7) 0.0027(5) 0.0038(6) 0.0035(6)
C9 0.0222(8) 0.0249(8) 0.0205(8) 0.0026(6) 0.0025(6) 0.0020(6)
C10 0.0198(8) 0.0251(8) 0.0322(9) 0.0034(7) 0.0008(7) 0.0006(6)
C11 0.0217(8) 0.0258(8) 0.0395(10) 0.0114(7) 0.0120(7) 0.0047(7)
C12 0.0296(9) 0.0293(9) 0.0261(8) 0.0111(7) 0.0114(7) 0.0087(7)
C13 0.0227(8) 0.0226(8) 0.0205(7) 0.0050(6) 0.0034(6) 0.0051(6)
C14 0.0158(7) 0.0192(7) 0.0140(7) 0.0005(5) -0.0002(5) 0.0015(6)
C15 0.0308(9) 0.0220(8) 0.0192(7) 0.0041(6) 0.0080(6) 0.0064(7)
C16 0.0403(10) 0.0227(8) 0.0280(9) 0.0049(7) 0.0075(7) 0.0107(7)
C17 0.0332(9) 0.0309(9) 0.0207(8) -0.0010(7) 0.0054(7) 0.0145(7)
C18 0.0218(8) 0.0357(9) 0.0171(7) 0.0022(6) 0.0049(6) 0.0058(7)
C19 0.0187(7) 0.0229(8) 0.0186(7) 0.0031(6) 0.0016(6) 0.0006(6)
C20 0.0269(8) 0.0284(8) 0.0220(8) 0.0065(6) 0.0129(7) 0.0057(7)
C21 0.0261(8) 0.0319(9) 0.0159(7) 0.0102(6) 0.0053(6) -0.0003(7)
C22 0.0294(9) 0.0247(8) 0.0308(9) 0.0175(7) 0.0136(7) 0.0052(7)
C23 0.0280(9) 0.0238(8) 0.0241(8) 0.0056(6) 0.0086(7) -0.0074(7)
C24 0.0164(8) 0.0387(10) 0.0260(8) 0.0136(7) 0.0063(6) 0.0013(7)
C25 0.0281(9) 0.0336(9) 0.0173(7) 0.0088(7) 0.0075(6) 0.0060(7)
C26 0.0225(8) 0.0212(8) 0.0225(8) 0.0087(6) 0.0086(6) 0.0030(6)
C27 0.0258(8) 0.0183(7) 0.0125(7) 0.0047(5) 0.0010(6) 0.0015(6)
C28 0.0267(8) 0.0226(8) 0.0261(8) 0.0038(6) 0.0022(7) 0.0046(7)
C29 0.0260(9) 0.0332(10) 0.0323(9) 0.0056(7) -0.0032(7) -0.0010(7)
C30 0.0421(11) 0.0239(9) 0.0233(8) 0.0029(7) -0.0036(7) -0.0079(8)
C31 0.0549(12) 0.0169(8) 0.0195(8) 0.0023(6) -0.0004(8) 0.0048(8)
C32 0.0374(10) 0.0214(8) 0.0180(7) 0.0057(6) 0.0003(7) 0.0092(7)
C33 0.0237(8) 0.0148(7) 0.0212(7) 0.0034(6) -0.0038(6) 0.0016(6)
C34 0.0279(9) 0.0252(8) 0.0243(8) 0.0052(6) -0.0007(7) 0.0084(7)
C35 0.0355(10) 0.0284(9) 0.0336(9) 0.0027(7) 0.0010(8) 0.0142(8)
C36 0.0413(11) 0.0215(9) 0.0420(10) 0.0081(7) -0.0069(8) 0.0119(8)
C37 0.0532(12) 0.0256(9) 0.0314(9) 0.0123(7) -0.0034(8) 0.0107(8)
C38 0.0418(10) 0.0213(8) 0.0231(8) 0.0058(6) -0.0004(7) 0.0069(7)
C39 0.0257(8) 0.0181(7) 0.0160(7) 0.0029(6) 0.0027(6) 0.0071(6)
C40 0.0282(8) 0.0196(8) 0.0220(8) 0.0033(6) 0.0025(6) 0.0039(6)
C41 0.0479(11) 0.0178(8) 0.0269(9) 0.0027(7) 0.0003(8) 0.0056(7)
C42 0.0591(13) 0.0252(9) 0.0225(8) -0.0003(7) 0.0010(8) 0.0232(9)
C43 0.0429(11) 0.0395(11) 0.0272(9) 0.0034(8) 0.0092(8) 0.0248(9)
C44 0.0298(9) 0.0268(9) 0.0270(8) 0.0033(7) 0.0084(7) 0.0095(7)
C45 0.0158(7) 0.0229(8) 0.0230(8) 0.0001(6) 0.0027(6) 0.0059(6)
C46 0.0288(9) 0.0285(9) 0.0277(9) 0.0018(7) 0.0008(7) 0.0126(7)
C47 0.0393(11) 0.0497(12) 0.0338(10) 0.0012(9) -0.0072(8) 0.0262(10)
C48 0.0279(10) 0.0522(13) 0.0473(12) -0.0149(10) -0.0163(9) 0.0160(9)
C49 0.0227(9) 0.0338(10) 0.0599(13) -0.0069(9) -0.0068(9) 0.0016(8)
C50 0.0198(8) 0.0275(9) 0.0409(10) 0.0042(7) 0.0011(7) 0.0018(7)

_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 C1 2.0296(15) . ?
Ru1 P1 2.2307(4) . ?
Ru1 P2 2.2501(4) . ?
Ru1 C24 2.2521(15) . ?
Ru1 C20 2.2516(15) . ?
Ru1 C21 2.2678(14) . ?
Ru1 C22 2.2749(15) . ?
Ru1 C23 2.2871(15) . ?
P1 C33 1.8311(16) . ?
P1 C27 1.8456(15) . ?
P1 C25 1.8624(16) . ?
P2 C45 1.8255(16) . ?
P2 C39 1.8368(15) . ?
P2 C26 1.8455(15) . ?
O1 C1 1.2437(18) . ?
O2 C7 1.4187(19) . ?
O2 C3 1.4342(17) . ?
C1 C2 1.5101(19) . ?
C2 C6 1.329(2) . ?
C2 C3 1.514(2) . ?
C3 C4 1.563(2) . ?
C4 C14 1.530(2) . ?
C4 C8 1.5332(19) . ?
C4 C5 1.561(2) . ?
C5 C6 1.509(2) . ?
C8 C13 1.389(2) . ?
C8 C9 1.400(2) . ?
C9 C10 1.380(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.378(2) . ?
C12 C13 1.396(2) . ?
C14 C19 1.392(2) . ?
C14 C15 1.395(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.388(2) . ?
C17 C18 1.376(2) . ?
C18 C19 1.395(2) . ?
C20 C24 1.413(2) . ?
C20 C21 1.416(2) . ?
C21 C22 1.421(2) . ?
C22 C23 1.415(2) . ?
C23 C24 1.424(2) . ?
C25 C26 1.525(2) . ?
C27 C28 1.391(2) . ?
C27 C32 1.395(2) . ?
C28 C29 1.393(2) . ?
C29 C30 1.380(3) . ?
C30 C31 1.377(3) . ?
C31 C32 1.387(2) . ?
C33 C34 1.389(2) . ?
C33 C38 1.395(2) . ?
C34 C35 1.389(2) . ?
C35 C36 1.384(3) . ?
C36 C37 1.382(3) . ?
C37 C38 1.382(2) . ?
C39 C40 1.389(2) . ?
C39 C44 1.392(2) . ?
C40 C41 1.391(2) . ?
C41 C42 1.379(3) . ?
C42 C43 1.385(3) . ?
C43 C44 1.387(2) . ?
C45 C50 1.392(2) . ?
C45 C46 1.398(2) . ?
C46 C47 1.389(3) . ?
C47 C48 1.382(3) . ?
C48 C49 1.377(3) . ?
C49 C50 1.385(3) . ?

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
C1 Ru1 P1 86.10(4) . . ?
C1 Ru1 P2 83.03(4) . . ?
P1 Ru1 P2 84.434(14) . . ?
C1 Ru1 C24 121.82(6) . . ?
P1 Ru1 C24 97.51(4) . . ?
P2 Ru1 C24 155.12(5) . . ?
C1 Ru1 C20 95.28(6) . . ?
P1 Ru1 C20 123.50(5) . . ?
P2 Ru1 C20 151.94(5) . . ?
C24 Ru1 C20 36.57(6) . . ?
C1 Ru1 C21 102.29(6) . . ?
P1 Ru1 C21 158.16(4) . . ?
P2 Ru1 C21 116.34(5) . . ?
C24 Ru1 C21 60.88(6) . . ?
C20 Ru1 C21 36.51(6) . . ?
C1 Ru1 C22 136.12(6) . . ?
P1 Ru1 C22 137.61(5) . . ?
P2 Ru1 C22 101.59(4) . . ?
C24 Ru1 C22 60.65(6) . . ?
C20 Ru1 C22 60.78(6) . . ?
C21 Ru1 C22 36.45(6) . . ?
C1 Ru1 C23 156.08(6) . . ?
P1 Ru1 C23 104.45(4) . . ?
P2 Ru1 C23 118.87(5) . . ?
C24 Ru1 C23 36.56(6) . . ?
C20 Ru1 C23 60.93(6) . . ?
C21 Ru1 C23 60.74(6) . . ?
C22 Ru1 C23 36.14(6) . . ?
C33 P1 C27 98.74(7) . . ?
C33 P1 C25 106.07(8) . . ?
C27 P1 C25 101.69(7) . . ?
C33 P1 Ru1 119.94(5) . . ?
C27 P1 Ru1 116.36(5) . . ?
C25 P1 Ru1 111.78(5) . . ?
C45 P2 C39 100.52(7) . . ?
C45 P2 C26 105.41(7) . . ?
C39 P2 C26 103.94(7) . . ?
C45 P2 Ru1 115.64(5) . . ?
C39 P2 Ru1 120.06(5) . . ?
C26 P2 Ru1 109.70(5) . . ?
C7 O2 C3 114.33(12) . . ?
O1 C1 C2 112.44(12) . . ?
O1 C1 Ru1 126.47(11) . . ?
C2 C1 Ru1 121.09(10) . . ?
C6 C2 C1 129.80(14) . . ?
C6 C2 C3 109.57(13) . . ?
C1 C2 C3 120.38(12) . . ?
O2 C3 C2 105.63(11) . . ?
O2 C3 C4 111.46(11) . . ?
C2 C3 C4 102.97(12) . . ?
C14 C4 C8 109.28(11) . . ?
C14 C4 C5 116.67(12) . . ?
C8 C4 C5 106.96(12) . . ?
C14 C4 C3 110.49(12) . . ?
C8 C4 C3 112.02(11) . . ?
C5 C4 C3 101.24(11) . . ?
C6 C5 C4 102.44(11) . . ?
C2 C6 C5 112.46(13) . . ?
C13 C8 C9 117.86(14) . . ?
C13 C8 C4 124.76(13) . . ?
C9 C8 C4 117.37(13) . . ?
C10 C9 C8 121.64(15) . . ?
C9 C10 C11 119.85(16) . . ?
C12 C11 C10 119.40(15) . . ?
C11 C12 C13 120.77(15) . . ?
C8 C13 C12 120.46(15) . . ?
C19 C14 C15 117.59(14) . . ?
C19 C14 C4 122.49(13) . . ?
C15 C14 C4 119.76(13) . . ?
C16 C15 C14 121.28(15) . . ?
C15 C16 C17 120.27(16) . . ?
C18 C17 C16 119.26(15) . . ?
C17 C18 C19 120.41(15) . . ?
C14 C19 C18 121.19(15) . . ?
C24 C20 C21 108.10(15) . . ?
C24 C20 Ru1 71.73(9) . . ?
C21 C20 Ru1 72.37(8) . . ?
C20 C21 C22 107.65(14) . . ?
C20 C21 Ru1 71.12(8) . . ?
C22 C21 Ru1 72.05(9) . . ?
C23 C22 C21 108.59(15) . . ?
C23 C22 Ru1 72.40(9) . . ?
C21 C22 Ru1 71.50(9) . . ?
C22 C23 C24 107.23(15) . . ?
C22 C23 Ru1 71.46(9) . . ?
C24 C23 Ru1 70.38(9) . . ?
C20 C24 C23 108.42(15) . . ?
C20 C24 Ru1 71.70(9) . . ?
C23 C24 Ru1 73.06(9) . . ?
C26 C25 P1 111.50(10) . . ?
C25 C26 P2 109.36(10) . . ?
C28 C27 C32 117.99(14) . . ?
C28 C27 P1 122.61(12) . . ?
C32 C27 P1 119.39(12) . . ?
C29 C28 C27 121.02(16) . . ?
C30 C29 C28 119.97(17) . . ?
C31 C30 C29 119.72(16) . . ?
C30 C31 C32 120.49(16) . . ?
C31 C32 C27 120.73(16) . . ?
C34 C33 C38 118.55(15) . . ?
C34 C33 P1 119.85(12) . . ?
C38 C33 P1 121.31(12) . . ?
C35 C34 C33 120.64(16) . . ?
C36 C35 C34 120.12(17) . . ?
C37 C36 C35 119.71(17) . . ?
C36 C37 C38 120.20(17) . . ?
C37 C38 C33 120.77(17) . . ?
C40 C39 C44 118.62(14) . . ?
C40 C39 P2 121.02(12) . . ?
C44 C39 P2 120.21(12) . . ?
C39 C40 C41 120.82(16) . . ?
C42 C41 C40 119.77(17) . . ?
C41 C42 C43 120.13(16) . . ?
C42 C43 C44 119.94(17) . . ?
C43 C44 C39 120.63(17) . . ?
C50 C45 C46 118.95(15) . . ?
C50 C45 P2 121.96(13) . . ?
C46 C45 P2 118.35(12) . . ?
C47 C46 C45 120.21(17) . . ?
C48 C47 C46 119.97(19) . . ?
C49 C48 C47 120.21(18) . . ?
C48 C49 C50 120.28(19) . . ?
C49 C50 C45 120.37(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.051