Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182


_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'Kol, Moshe'
'Bergman, Sheba D.'
'Goldberg, Israel'
'Groysman, Stanislav'
'Reshef, Dvora'

_publ_contact_author_name     	'Dr Moshe Kol'  
_publ_contact_author_address 
;
Dr Moshe Kol
School of Chemistry
Tel Aviv University
Ramat Aviv
Tel Aviv
69978
ISRAEL
;

_publ_contact_author_email       'MOSHEKOL@POST.TAU.AC.IL'

_publ_section_title
;
Dibenzoeilatin: A novel ligand exhibiting remarkable complementarity
pi-pi stacking interactions
;

data_mk70  
_database_code_CSD                  188874

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety           
'(C32 H16 N4), 2(C H Cl3)'
_chemical_formula_sum 
'C34 H18 Cl6 N4' 
_chemical_formula_weight          695.22 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'monoclinic'
_symmetry_space_group_name_H-M    'P21/c'

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

_cell_length_a                    7.4600(2) 
_cell_length_b                    19.7320(5) 
_cell_length_c                    9.9440(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  101.5670(15) 
_cell_angle_gamma                 90.00 
_cell_volume                      1434.04(6) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     2320
_cell_measurement_theta_min       2.79
_cell_measurement_theta_max       27.88

_exptl_crystal_description        'needles'
_exptl_crystal_colour             'yellow'
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.10 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.610 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              704 
_exptl_absorpt_coefficient_mu     0.634 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.8575 
_exptl_absorpt_correction_T_max   0.9690 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       110(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   'Nonius KappaCCD'
_diffrn_measurement_method        '1 deg. Phi & Omega scans'
_diffrn_detector_area_resol_mean  '56 microns'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3366 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0583 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        9 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        25 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          2.79 
_diffrn_reflns_theta_max          27.88 
_reflns_number_total              3366 
_reflns_number_gt                 2320 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Collect, Nonius B.V.'
_computing_cell_refinement        'Denzo'
_computing_data_reduction         'Denzo'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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. 

The molecule of the chloroform solvent is rotationally disordered about
one of the C-Cl bonds.  The two remaining Cl-atoms are thus represented
by a series of positions with partial (refined) occupancies.  Moreover,
the crystal seem to contain also traces of trifluoroacetic acid which
was introduced into the crystallization solvent for solubility purposes.
As a result, the actual solvent content of the crystal, and its structural 
model could not be reliably determined from diffraction data.
Two molecules of chloroform + traces of trifluoroacetic acid per a molecule 
of dibenzoeilatine provided the most reasonable assumption vis a vis the
experimental data.
; 

_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^)+(0.0519P)^2^+2.3405P] 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      SHELXL 
_refine_ls_extinction_coef        0.0042(13) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3366 
_refine_ls_number_parameters      238 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0942 
_refine_ls_R_factor_gt            0.0580 
_refine_ls_wR_factor_ref          0.1507 
_refine_ls_wR_factor_gt           0.1294 
_refine_ls_goodness_of_fit_ref    1.022 
_refine_ls_restrained_S_all       1.022 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
N1 N 0.7227(3) 0.41602(11) 0.6820(2) 0.0198(5) Uani 1 1 d . . . 
N2 N 0.3719(3) 0.62149(11) 0.5806(2) 0.0200(5) Uani 1 1 d . . . 
C3 C 0.7631(3) 0.43139(14) 0.8197(3) 0.0201(5) Uani 1 1 d . . . 
C4 C 0.8661(4) 0.38223(15) 0.9056(3) 0.0257(6) Uani 1 1 d . . . 
H4 H 0.9102 0.3433 0.8663 0.031 Uiso 1 1 calc R . . 
C5 C 0.9026(4) 0.39045(17) 1.0455(3) 0.0314(7) Uani 1 1 d . . . 
H5 H 0.9730 0.3576 1.1030 0.038 Uiso 1 1 calc R . . 
C6 C 0.8354(4) 0.44767(17) 1.1030(3) 0.0295(7) Uani 1 1 d . . . 
H6 H 0.8585 0.4528 1.2000 0.035 Uiso 1 1 calc R . . 
C7 C 0.7372(4) 0.49614(16) 1.0219(3) 0.0250(6) Uani 1 1 d . . . 
H7 H 0.6902 0.5337 1.0635 0.030 Uiso 1 1 calc R . . 
C8 C 0.7041(3) 0.49156(14) 0.8763(3) 0.0207(5) Uani 1 1 d . . . 
C9 C 0.6060(3) 0.54111(13) 0.7813(2) 0.0176(5) Uani 1 1 d . . . 
C10 C 0.5550(3) 0.60904(13) 0.8148(3) 0.0192(5) Uani 1 1 d . . . 
C11 C 0.6189(4) 0.64332(15) 0.9410(3) 0.0253(6) Uani 1 1 d . . . 
H11 H 0.7089 0.6224 1.0096 0.030 Uiso 1 1 calc R . . 
C12 C 0.5529(4) 0.70602(15) 0.9654(3) 0.0291(7) Uani 1 1 d . . . 
H12 H 0.5958 0.7272 1.0516 0.035 Uiso 1 1 calc R . . 
C13 C 0.4232(4) 0.73961(14) 0.8658(3) 0.0284(6) Uani 1 1 d . . . 
H13 H 0.3759 0.7825 0.8850 0.034 Uiso 1 1 calc R . . 
C14 C 0.3660(4) 0.70946(14) 0.7403(3) 0.0254(6) Uani 1 1 d . . . 
H14 H 0.2808 0.7324 0.6715 0.030 Uiso 1 1 calc R . . 
C15 C 0.4315(4) 0.64485(13) 0.7116(3) 0.0198(5) Uani 1 1 d . . . 
C16 C 0.4377(3) 0.56337(12) 0.5466(2) 0.0169(5) Uani 1 1 d . . . 
C17 C 0.5541(3) 0.52084(12) 0.6434(2) 0.0165(5) Uani 1 1 d . . . 
C18 C 0.6174(3) 0.45755(12) 0.5992(2) 0.0161(5) Uani 1 1 d . . . 
C19 C 0.0539(4) 0.36072(18) 0.5583(3) 0.0376(8) Uani 1 1 d . . . 
Cl20 Cl 0.11403(12) 0.34352(5) 0.40128(8) 0.0500(3) Uani 1 1 d . . . 
Cl21 Cl 0.1056(6) 0.2875(2) 0.6730(3) 0.0408(12) Uani 0.342(2) 1 d P . . 
Cl22 Cl 0.0515(7) 0.2721(2) 0.6237(5) 0.0567(14) Uani 0.342(2) 1 d P . . 
Cl23 Cl 0.1663(8) 0.4307(3) 0.6377(7) 0.0619(19) Uani 0.3261(18) 1 d P . . 
Cl24 Cl 0.2175(5) 0.3548(3) 0.6895(3) 0.0601(13) Uani 0.3261(18) 1 d P . . 
Cl25 Cl 0.2185(7) 0.4039(3) 0.6758(5) 0.0535(17) Uani 0.3261(18) 1 d P . . 
C26 C 0.0474(4) 0.46284(14) 0.5180(3) 0.0261(6) Uani 1 1 d . . . 

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 
N1 0.0195(11) 0.0227(11) 0.0172(10) 0.0026(9) 0.0037(8) 0.0007(9) 
N2 0.0234(11) 0.0181(11) 0.0186(11) -0.0017(8) 0.0044(8) 0.0013(9) 
C3 0.0156(12) 0.0277(14) 0.0164(12) 0.0025(10) 0.0019(9) 0.0003(10) 
C4 0.0197(13) 0.0332(15) 0.0246(14) 0.0079(12) 0.0053(10) 0.0043(12) 
C5 0.0190(14) 0.053(2) 0.0208(14) 0.0148(13) 0.0001(11) 0.0037(13) 
C6 0.0217(14) 0.0518(19) 0.0141(12) 0.0036(12) 0.0016(10) -0.0015(13) 
C7 0.0183(13) 0.0396(16) 0.0170(12) -0.0013(11) 0.0034(10) -0.0024(12) 
C8 0.0143(12) 0.0297(14) 0.0179(12) -0.0004(10) 0.0027(9) -0.0021(10) 
C9 0.0128(12) 0.0236(13) 0.0168(12) -0.0008(10) 0.0038(9) -0.0028(10) 
C10 0.0178(12) 0.0222(13) 0.0184(12) -0.0059(10) 0.0051(9) -0.0043(10) 
C11 0.0199(13) 0.0325(15) 0.0233(13) -0.0089(11) 0.0038(10) -0.0029(11) 
C12 0.0269(15) 0.0349(16) 0.0274(14) -0.0176(12) 0.0097(11) -0.0083(12) 
C13 0.0331(16) 0.0207(14) 0.0350(16) -0.0104(12) 0.0157(12) -0.0081(12) 
C14 0.0309(15) 0.0190(14) 0.0287(14) -0.0021(11) 0.0116(11) -0.0012(11) 
C15 0.0233(13) 0.0183(13) 0.0192(12) -0.0019(10) 0.0074(10) -0.0036(10) 
C16 0.0177(12) 0.0157(12) 0.0175(12) -0.0007(10) 0.0042(9) -0.0010(10) 
C17 0.0173(12) 0.0174(12) 0.0151(11) 0.0006(9) 0.0039(9) -0.0019(10) 
C18 0.0167(12) 0.0169(12) 0.0142(11) 0.0012(9) 0.0020(9) -0.0015(9) 
C19 0.0330(17) 0.053(2) 0.0279(15) -0.0162(15) 0.0095(12) -0.0077(15) 
Cl20 0.0453(5) 0.0841(7) 0.0210(4) -0.0006(4) 0.0073(3) 0.0227(5) 
Cl21 0.045(2) 0.055(3) 0.0233(15) 0.0103(13) 0.0094(12) 0.0235(18) 
Cl22 0.069(3) 0.033(2) 0.084(4) 0.031(2) 0.052(3) 0.0183(19) 
Cl23 0.062(4) 0.046(3) 0.093(5) -0.039(2) 0.051(3) -0.034(2) 
Cl24 0.0430(19) 0.115(3) 0.0181(12) -0.0093(19) -0.0047(11) 0.041(2) 
Cl25 0.037(2) 0.088(5) 0.038(2) -0.042(3) 0.0150(17) -0.027(3) 
C26 0.0224(14) 0.0216(14) 0.0394(16) -0.0028(12) 0.0182(12) -0.0109(11) 

_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 
N1 C18 1.307(3) . ? 
N1 C3 1.375(3) . ? 
N2 C16 1.318(3) . ? 
N2 C15 1.369(3) . ? 
C3 C4 1.413(4) . ? 
C3 C8 1.421(4) . ? 
C4 C5 1.372(4) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.403(4) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.366(4) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.422(3) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.451(4) . ? 
C9 C17 1.407(3) . ? 
C9 C10 1.450(4) . ? 
C10 C11 1.421(3) . ? 
C10 C15 1.422(4) . ? 
C11 C12 1.371(4) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.404(4) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.370(4) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.415(4) . ? 
C14 H14 0.9500 . ? 
C16 C17 1.432(3) . ? 
C16 C18 1.484(3) 3_666 ? 
C17 C18 1.435(3) . ? 
C18 C16 1.484(3) 3_666 ? 
C19 Cl24 1.602(4) . ? 
C19 Cl23 1.722(6) . ? 
C19 Cl25 1.739(5) . ? 
C19 Cl20 1.742(3) . ? 
C19 Cl21 1.833(6) . ? 
C19 Cl22 1.868(5) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
C18 N1 C3 118.3(2) . . ? 
C16 N2 C15 118.1(2) . . ? 
N1 C3 C4 115.8(2) . . ? 
N1 C3 C8 123.7(2) . . ? 
C4 C3 C8 120.5(2) . . ? 
C5 C4 C3 120.3(3) . . ? 
C5 C4 H4 119.8 . . ? 
C3 C4 H4 119.8 . . ? 
C4 C5 C6 119.6(3) . . ? 
C4 C5 H5 120.2 . . ? 
C6 C5 H5 120.2 . . ? 
C7 C6 C5 121.0(2) . . ? 
C7 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
C6 C7 C8 121.4(3) . . ? 
C6 C7 H7 119.3 . . ? 
C8 C7 H7 119.3 . . ? 
C7 C8 C3 116.9(2) . . ? 
C7 C8 C9 125.6(2) . . ? 
C3 C8 C9 117.5(2) . . ? 
C17 C9 C10 116.9(2) . . ? 
C17 C9 C8 116.6(2) . . ? 
C10 C9 C8 126.5(2) . . ? 
C11 C10 C15 117.0(2) . . ? 
C11 C10 C9 125.8(2) . . ? 
C15 C10 C9 117.1(2) . . ? 
C12 C11 C10 121.1(3) . . ? 
C12 C11 H11 119.4 . . ? 
C10 C11 H11 119.4 . . ? 
C11 C12 C13 121.5(3) . . ? 
C11 C12 H12 119.3 . . ? 
C13 C12 H12 119.3 . . ? 
C14 C13 C12 118.8(3) . . ? 
C14 C13 H13 120.6 . . ? 
C12 C13 H13 120.6 . . ? 
C13 C14 C15 121.2(3) . . ? 
C13 C14 H14 119.4 . . ? 
C15 C14 H14 119.4 . . ? 
N2 C15 C14 115.9(2) . . ? 
N2 C15 C10 124.0(2) . . ? 
C14 C15 C10 120.1(2) . . ? 
N2 C16 C17 123.0(2) . . ? 
N2 C16 C18 116.6(2) . 3_666 ? 
C17 C16 C18 120.4(2) . 3_666 ? 
C9 C17 C16 120.0(2) . . ? 
C9 C17 C18 120.2(2) . . ? 
C16 C17 C18 119.8(2) . . ? 
N1 C18 C17 123.1(2) . . ? 
N1 C18 C16 117.1(2) . 3_666 ? 
C17 C18 C16 119.8(2) . 3_666 ? 
loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
C18 N1 C3 C4 175.4(2) . . . . ? 
C18 N1 C3 C8 -3.1(4) . . . . ? 
N1 C3 C4 C5 -175.4(3) . . . . ? 
C8 C3 C4 C5 3.2(4) . . . . ? 
C3 C4 C5 C6 0.7(4) . . . . ? 
C4 C5 C6 C7 -1.4(4) . . . . ? 
C5 C6 C7 C8 -1.9(4) . . . . ? 
C6 C7 C8 C3 5.6(4) . . . . ? 
C6 C7 C8 C9 -178.3(3) . . . . ? 
N1 C3 C8 C7 172.3(2) . . . . ? 
C4 C3 C8 C7 -6.2(4) . . . . ? 
N1 C3 C8 C9 -4.2(4) . . . . ? 
C4 C3 C8 C9 177.3(2) . . . . ? 
C7 C8 C9 C17 -166.9(2) . . . . ? 
C3 C8 C9 C17 9.2(3) . . . . ? 
C7 C8 C9 C10 12.6(4) . . . . ? 
C3 C8 C9 C10 -171.3(2) . . . . ? 
C17 C9 C10 C11 -168.9(2) . . . . ? 
C8 C9 C10 C11 11.6(4) . . . . ? 
C17 C9 C10 C15 10.4(3) . . . . ? 
C8 C9 C10 C15 -169.1(2) . . . . ? 
C15 C10 C11 C12 5.0(4) . . . . ? 
C9 C10 C11 C12 -175.7(3) . . . . ? 
C10 C11 C12 C13 -1.6(4) . . . . ? 
C11 C12 C13 C14 -1.8(4) . . . . ? 
C12 C13 C14 C15 1.7(4) . . . . ? 
C16 N2 C15 C14 176.1(2) . . . . ? 
C16 N2 C15 C10 -2.4(4) . . . . ? 
C13 C14 C15 N2 -176.7(3) . . . . ? 
C13 C14 C15 C10 1.8(4) . . . . ? 
C11 C10 C15 N2 173.4(2) . . . . ? 
C9 C10 C15 N2 -6.0(4) . . . . ? 
C11 C10 C15 C14 -5.0(4) . . . . ? 
C9 C10 C15 C14 175.6(2) . . . . ? 
C15 N2 C16 C17 6.2(4) . . . . ? 
C15 N2 C16 C18 -174.9(2) . . . 3_666 ? 
C10 C9 C17 C16 -7.2(3) . . . . ? 
C8 C9 C17 C16 172.3(2) . . . . ? 
C10 C9 C17 C18 172.8(2) . . . . ? 
C8 C9 C17 C18 -7.7(3) . . . . ? 
N2 C16 C17 C9 -1.3(4) . . . . ? 
C18 C16 C17 C9 179.9(2) 3_666 . . . ? 
N2 C16 C17 C18 178.7(2) . . . . ? 
C18 C16 C17 C18 -0.2(4) 3_666 . . . ? 
C3 N1 C18 C17 5.1(4) . . . . ? 
C3 N1 C18 C16 -174.6(2) . . . 3_666 ? 
C9 C17 C18 N1 0.5(4) . . . . ? 
C16 C17 C18 N1 -179.5(2) . . . . ? 
C9 C17 C18 C16 -179.9(2) . . . 3_666 ? 
C16 C17 C18 C16 0.1(4) . . . 3_666 ? 
C7 C8 C10 C11 19.9(2) . . . . ? 

_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              27.88 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    0.740 
_refine_diff_density_min   -1.092 
_refine_diff_density_rms    0.076 

#=====END=======================================================



data_mk74  
_database_code_CSD                  188875

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety           
'(C32 H16 N4), 2(C10 H8 N2), 2(C4 H10 O), (Ru), 2(P F6)'
_chemical_formula_sum 
'C60 H52 F12 N8 O2 P2 Ru' 
_chemical_formula_weight          1308.11 

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' 
'P'  'P'   0.1023   0.0942 
'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' 
'Ru'  'Ru'  -1.2594   0.8363 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_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                    13.2420(3) 
_cell_length_b                    14.3970(3) 
_cell_length_c                    17.4090(5) 
_cell_angle_alpha                 80.2500(13) 
_cell_angle_beta                  75.8620(12) 
_cell_angle_gamma                 64.2120(16) 
_cell_volume                      2890.31(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     110(2) 
_cell_measurement_reflns_used     8004
_cell_measurement_theta_min       2.05
_cell_measurement_theta_max       27.87

_exptl_crystal_description        'prisms'
_exptl_crystal_colour             'green'
_exptl_crystal_size_max           0.42
_exptl_crystal_size_mid           0.37
_exptl_crystal_size_min           0.20
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.503 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1332 
_exptl_absorpt_coefficient_mu     0.417 
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.8444
_exptl_absorpt_correction_T_max   0.9213
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       110(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   'Nonius KappaCCD'
_diffrn_measurement_method        '0.8 deg. Phi & Omega scans'
_diffrn_detector_area_resol_mean  '56 microns'
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             13111 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.1099 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        22 
_diffrn_reflns_theta_min          2.05 
_diffrn_reflns_theta_max          27.87 
_reflns_number_total              13111 
_reflns_number_gt                 8004 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Collect, Nonius B.V.'
_computing_cell_refinement        'Denzo'
_computing_data_reduction         'Denzo'
_computing_structure_solution     'DIRDIF-96'                    
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 

_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. 

The crystals contain diethyl ether as solvent of crystallization.  There
is one reasonably well modelled molecule of the solvent located in general
position.  Two other diethyl ether species lie on (or near), and are
severely disordered about, centers of inversion.  The total solvent content
was estimated on the basis of the crystallographic refinement as two
molecules of the solvent per one unit of organometallic complex. 
Refinements were conducted with varied group occupancies of the solvent 
(simultaneous refinements of the occupancy factors and TDA's was not
possible due to the very high correlation between the two).
; 

_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^)+(0.1203P)^2^+6.9898P] 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          13111 
_refine_ls_number_parameters      748 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1460 
_refine_ls_R_factor_gt            0.0833 
_refine_ls_wR_factor_ref          0.2462 
_refine_ls_wR_factor_gt           0.2107 
_refine_ls_goodness_of_fit_ref    1.065 
_refine_ls_restrained_S_all       1.065 
_refine_ls_shift/su_max           0.344 
_refine_ls_shift/su_mean          0.015 

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 0.39409(4) 0.16920(4) 0.22950(3) 0.02784(17) Uani 1 1 d . . . 
N2 N 0.3975(4) 0.1910(4) 0.1071(3) 0.0258(10) Uani 1 1 d . . . 
C3 C 0.3255(5) 0.2693(4) 0.0619(3) 0.0272(12) Uani 1 1 d . . . 
C4 C 0.2149(5) 0.3308(5) 0.1015(3) 0.0315(13) Uani 1 1 d . . . 
H4 H 0.1942 0.3204 0.1575 0.038 Uiso 1 1 calc R . . 
C5 C 0.1374(6) 0.4052(5) 0.0601(4) 0.0382(14) Uani 1 1 d . . . 
H5 H 0.0635 0.4473 0.0872 0.046 Uiso 1 1 calc R . . 
C6 C 0.1671(5) 0.4192(5) -0.0228(4) 0.0382(14) Uani 1 1 d . . . 
H6 H 0.1124 0.4701 -0.0515 0.046 Uiso 1 1 calc R . . 
C7 C 0.2731(5) 0.3608(5) -0.0626(3) 0.0323(13) Uani 1 1 d . . . 
H7 H 0.2904 0.3705 -0.1188 0.039 Uiso 1 1 calc R . . 
C8 C 0.3586(5) 0.2858(5) -0.0218(3) 0.0306(13) Uani 1 1 d . . . 
C9 C 0.4727(5) 0.2213(4) -0.0598(3) 0.0273(12) Uani 1 1 d . . . 
C10 C 0.5315(5) 0.2406(5) -0.1395(3) 0.0307(13) Uani 1 1 d . . . 
C11 C 0.4944(6) 0.3347(5) -0.1866(3) 0.0370(14) Uani 1 1 d . . . 
H11 H 0.4250 0.3909 -0.1677 0.044 Uiso 1 1 calc R . . 
C12 C 0.5592(6) 0.3454(5) -0.2605(4) 0.0419(16) Uani 1 1 d . . . 
H12 H 0.5320 0.4085 -0.2923 0.050 Uiso 1 1 calc R . . 
C13 C 0.6624(6) 0.2665(5) -0.2892(4) 0.0441(17) Uani 1 1 d . . . 
H13 H 0.7049 0.2757 -0.3402 0.053 Uiso 1 1 calc R . . 
C14 C 0.7034(6) 0.1756(5) -0.2442(3) 0.0415(16) Uani 1 1 d . . . 
H14 H 0.7752 0.1221 -0.2632 0.050 Uiso 1 1 calc R . . 
C15 C 0.6376(5) 0.1611(5) -0.1680(3) 0.0316(13) Uani 1 1 d . . . 
N16 N 0.6899(4) 0.0692(4) -0.1258(3) 0.0308(11) Uani 1 1 d . . . 
C17 C 0.6415(5) 0.0572(4) -0.0513(3) 0.0277(12) Uani 1 1 d . . . 
C18 C 0.5345(5) 0.1333(4) -0.0156(3) 0.0253(12) Uani 1 1 d . . . 
C19 C 0.4921(5) 0.1208(4) 0.0680(3) 0.0259(12) Uani 1 1 d . . . 
C20 C 0.5539(5) 0.0289(5) 0.1146(3) 0.0266(12) Uani 1 1 d . . . 
N21 N 0.5065(4) 0.0230(4) 0.1916(3) 0.0255(10) Uani 1 1 d . . . 
C22 C 0.5513(5) -0.0711(5) 0.2347(3) 0.0284(12) Uani 1 1 d . . . 
C23 C 0.4844(5) -0.0888(5) 0.3068(3) 0.0325(13) Uani 1 1 d . . . 
H23 H 0.4142 -0.0347 0.3275 0.039 Uiso 1 1 calc R . . 
C24 C 0.5205(6) -0.1849(5) 0.3480(4) 0.0388(15) Uani 1 1 d . . . 
H24 H 0.4741 -0.1972 0.3960 0.047 Uiso 1 1 calc R . . 
C25 C 0.6246(6) -0.2633(5) 0.3193(3) 0.0367(14) Uani 1 1 d . . . 
H25 H 0.6497 -0.3286 0.3486 0.044 Uiso 1 1 calc R . . 
C26 C 0.6918(5) -0.2480(5) 0.2491(3) 0.0346(14) Uani 1 1 d . . . 
H26 H 0.7621 -0.3032 0.2301 0.042 Uiso 1 1 calc R . . 
C27 C 0.6581(5) -0.1509(4) 0.2044(3) 0.0287(12) Uani 1 1 d . . . 
C28 C 0.7198(5) -0.1334(4) 0.1269(3) 0.0267(12) Uani 1 1 d . . . 
C29 C 0.8348(5) -0.1972(5) 0.0927(3) 0.0317(13) Uani 1 1 d . . . 
C30 C 0.9192(5) -0.2714(5) 0.1348(4) 0.0343(13) Uani 1 1 d . . . 
H30 H 0.9014 -0.2793 0.1911 0.041 Uiso 1 1 calc R . . 
C31 C 1.0252(5) -0.3311(5) 0.0955(4) 0.0395(15) Uani 1 1 d . . . 
H31 H 1.0800 -0.3802 0.1250 0.047 Uiso 1 1 calc R . . 
C32 C 1.0555(5) -0.3218(5) 0.0119(4) 0.0401(15) Uani 1 1 d . . . 
H32 H 1.1281 -0.3667 -0.0149 0.048 Uiso 1 1 calc R . . 
C33 C 0.9784(6) -0.2470(5) -0.0301(4) 0.0386(15) Uani 1 1 d . . . 
H33 H 0.9991 -0.2391 -0.0862 0.046 Uiso 1 1 calc R . . 
C34 C 0.8691(5) -0.1818(5) 0.0082(3) 0.0306(13) Uani 1 1 d . . . 
N35 N 0.8024(4) -0.1040(4) -0.0375(3) 0.0318(11) Uani 1 1 d . . . 
C36 C 0.7047(5) -0.0355(5) -0.0029(3) 0.0275(12) Uani 1 1 d . . . 
C37 C 0.6591(5) -0.0486(4) 0.0798(3) 0.0271(12) Uani 1 1 d . . . 
N38 N 0.5276(5) 0.2154(4) 0.2054(3) 0.0346(12) Uani 1 1 d . . . 
C39 C 0.6394(6) 0.1559(6) 0.1926(4) 0.0462(17) Uani 1 1 d . . . 
H39 H 0.6633 0.0833 0.1936 0.055 Uiso 1 1 calc R . . 
C40 C 0.7233(7) 0.1939(7) 0.1778(5) 0.061(2) Uani 1 1 d . . . 
H40 H 0.8022 0.1486 0.1696 0.073 Uiso 1 1 calc R . . 
C41 C 0.6885(8) 0.2977(8) 0.1757(5) 0.070(3) Uani 1 1 d . . . 
H41 H 0.7436 0.3262 0.1641 0.083 Uiso 1 1 calc R . . 
C42 C 0.5742(8) 0.3620(7) 0.1902(5) 0.062(2) Uani 1 1 d . . . 
H42 H 0.5502 0.4346 0.1895 0.075 Uiso 1 1 calc R . . 
C43 C 0.4936(6) 0.3198(6) 0.2059(4) 0.0443(17) Uani 1 1 d . . . 
C44 C 0.3700(7) 0.3805(6) 0.2305(4) 0.0473(17) Uani 1 1 d . . . 
C45 C 0.3214(8) 0.4858(6) 0.2350(5) 0.058(2) Uani 1 1 d . . . 
H45 H 0.3666 0.5243 0.2171 0.069 Uiso 1 1 calc R . . 
C46 C 0.2060(8) 0.5352(6) 0.2658(5) 0.061(2) Uani 1 1 d . . . 
H46 H 0.1717 0.6082 0.2680 0.073 Uiso 1 1 calc R . . 
C47 C 0.1403(7) 0.4798(5) 0.2932(4) 0.0517(18) Uani 1 1 d . . . 
H47 H 0.0618 0.5123 0.3167 0.062 Uiso 1 1 calc R . . 
C48 C 0.1959(6) 0.3718(5) 0.2846(4) 0.0447(16) Uani 1 1 d . . . 
H48 H 0.1521 0.3319 0.3017 0.054 Uiso 1 1 calc R . . 
N49 N 0.3066(5) 0.3236(4) 0.2536(3) 0.0344(12) Uani 1 1 d . . . 
N50 N 0.3935(4) 0.1422(4) 0.3496(3) 0.0341(12) Uani 1 1 d . . . 
C51 C 0.4748(6) 0.1377(6) 0.3850(4) 0.0524(19) Uani 1 1 d . . . 
H51 H 0.5441 0.1375 0.3530 0.063 Uiso 1 1 calc R . . 
C52 C 0.4609(7) 0.1332(8) 0.4671(4) 0.070(3) Uani 1 1 d . . . 
H52 H 0.5192 0.1312 0.4909 0.084 Uiso 1 1 calc R . . 
C53 C 0.3604(8) 0.1316(8) 0.5135(4) 0.072(3) Uani 1 1 d . . . 
H53 H 0.3490 0.1284 0.5697 0.087 Uiso 1 1 calc R . . 
C54 C 0.2775(7) 0.1346(6) 0.4778(4) 0.0521(19) Uani 1 1 d . . . 
H54 H 0.2079 0.1342 0.5089 0.063 Uiso 1 1 calc R . . 
C55 C 0.2965(6) 0.1382(5) 0.3950(3) 0.0373(15) Uani 1 1 d . . . 
C56 C 0.2161(5) 0.1342(5) 0.3510(3) 0.0311(13) Uani 1 1 d . . . 
C57 C 0.1165(5) 0.1224(5) 0.3866(4) 0.0374(14) Uani 1 1 d . . . 
H57 H 0.0920 0.1221 0.4427 0.045 Uiso 1 1 calc R . . 
C58 C 0.0525(5) 0.1108(5) 0.3391(4) 0.0372(14) Uani 1 1 d . . . 
H58 H -0.0167 0.1032 0.3619 0.045 Uiso 1 1 calc R . . 
C59 C 0.0918(5) 0.1106(5) 0.2582(4) 0.0347(14) Uani 1 1 d . . . 
H59 H 0.0508 0.1006 0.2248 0.042 Uiso 1 1 calc R . . 
C60 C 0.1900(5) 0.1247(5) 0.2257(3) 0.0292(12) Uani 1 1 d . . . 
H60 H 0.2151 0.1251 0.1697 0.035 Uiso 1 1 calc R . . 
N61 N 0.2517(4) 0.1380(4) 0.2700(3) 0.0285(10) Uani 1 1 d . . . 
P62 P 0.85603(16) 0.42256(14) 0.26073(11) 0.0427(4) Uani 1 1 d . . . 
F63 F 0.8244(4) 0.3273(4) 0.2920(3) 0.0721(14) Uani 1 1 d . . . 
F64 F 0.8872(5) 0.5176(4) 0.2264(4) 0.0903(18) Uani 1 1 d . . . 
F65 F 0.9115(10) 0.3760(6) 0.1816(4) 0.195(5) Uani 1 1 d . . . 
F66 F 0.7966(10) 0.4742(6) 0.3392(4) 0.169(4) Uani 1 1 d . . . 
F67 F 0.7406(6) 0.4822(5) 0.2342(6) 0.142(3) Uani 1 1 d . . . 
F68 F 0.9660(7) 0.3677(6) 0.2938(8) 0.195(5) Uani 1 1 d . . . 
P69 P 0.8921(2) -0.0879(2) 0.30852(11) 0.0595(6) Uani 1 1 d . . . 
F70 F 0.8480(4) -0.0727(4) 0.2279(2) 0.0612(12) Uani 1 1 d . . . 
F71 F 0.9277(6) 0.0056(5) 0.2790(3) 0.105(2) Uani 1 1 d . . . 
F72 F 0.9333(5) -0.0999(5) 0.3905(3) 0.0934(19) Uani 1 1 d . . . 
F73 F 0.8572(5) -0.1817(4) 0.3387(3) 0.0782(15) Uani 1 1 d . . . 
F74 F 0.7667(5) -0.0097(4) 0.3482(3) 0.0810(15) Uani 1 1 d . . . 
F75 F 1.0166(4) -0.1678(5) 0.2689(3) 0.098(2) Uani 1 1 d . . . 
C76 C 0.4429(11) 0.4062(12) 0.4576(9) 0.150(6) Uani 1 1 d . . . 
H76A H 0.4148 0.3564 0.4896 0.225 Uiso 1 1 calc R . . 
H76B H 0.4032 0.4363 0.4128 0.225 Uiso 1 1 calc R . . 
H76C H 0.4285 0.4612 0.4905 0.225 Uiso 1 1 calc R . . 
C77 C 0.5677(10) 0.3528(9) 0.4271(7) 0.109(4) Uani 1 1 d . . . 
H77A H 0.5810 0.3306 0.3734 0.131 Uiso 1 1 calc R . . 
H77B H 0.6042 0.4010 0.4232 0.131 Uiso 1 1 calc R . . 
O78 O 0.6169(6) 0.2654(5) 0.4787(4) 0.0761(18) Uani 1 1 d . . . 
C79 C 0.7351(9) 0.2099(8) 0.4532(6) 0.086(3) Uani 1 1 d . . . 
H79A H 0.7748 0.2555 0.4494 0.103 Uiso 1 1 calc R . . 
H79B H 0.7500 0.1860 0.3998 0.103 Uiso 1 1 calc R . . 
C80 C 0.7809(9) 0.1179(7) 0.5110(5) 0.077(3) Uani 1 1 d . . . 
H80A H 0.7539 0.1401 0.5652 0.116 Uiso 1 1 calc R . . 
H80B H 0.8646 0.0878 0.4988 0.116 Uiso 1 1 calc R . . 
H80C H 0.7538 0.0659 0.5064 0.116 Uiso 1 1 calc R . . 
O81 O 0.0000 0.5000 0.5000 0.127(4) Uiso 1 2 d S . . 
C82 C 0.097(2) 0.510(2) 0.5019(17) 0.122(9) Uiso 0.50 1 d P . . 
C83 C 0.063(2) 0.624(2) 0.4868(15) 0.108(8) Uiso 0.50 1 d P . . 
O84 O 0.4728(14) 0.5446(12) 0.0175(10) 0.105(5) Uiso 0.50 1 d P . . 
C85 C 0.354(2) 0.5624(18) 0.0266(14) 0.097(7) Uiso 0.50 1 d P . . 
C86 C 0.281(2) 0.7096(19) 0.0620(15) 0.105(7) Uiso 0.50 1 d P . . 
C87 C 0.081(2) 0.913(2) 0.0790(15) 0.110(8) Uiso 0.50 1 d P . . 

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 0.0326(3) 0.0397(3) 0.0188(2) -0.00434(18) -0.00242(18) -0.0223(2) 
N2 0.027(2) 0.036(3) 0.022(2) 0.000(2) -0.0062(19) -0.020(2) 
C3 0.031(3) 0.032(3) 0.026(3) -0.001(2) -0.008(2) -0.019(3) 
C4 0.036(3) 0.037(3) 0.028(3) -0.003(2) -0.008(3) -0.020(3) 
C5 0.037(4) 0.036(3) 0.041(4) -0.007(3) -0.009(3) -0.012(3) 
C6 0.038(4) 0.034(3) 0.040(4) 0.000(3) -0.017(3) -0.008(3) 
C7 0.039(3) 0.038(3) 0.025(3) 0.001(2) -0.008(3) -0.020(3) 
C8 0.037(3) 0.038(3) 0.026(3) -0.002(2) -0.006(2) -0.024(3) 
C9 0.037(3) 0.039(3) 0.016(2) 0.001(2) -0.006(2) -0.025(3) 
C10 0.047(4) 0.038(3) 0.021(3) 0.001(2) -0.011(3) -0.029(3) 
C11 0.052(4) 0.043(4) 0.026(3) 0.002(3) -0.010(3) -0.028(3) 
C12 0.069(5) 0.046(4) 0.029(3) 0.011(3) -0.017(3) -0.041(4) 
C13 0.065(5) 0.052(4) 0.024(3) 0.004(3) -0.003(3) -0.037(4) 
C14 0.056(4) 0.054(4) 0.024(3) -0.007(3) -0.001(3) -0.033(4) 
C15 0.045(4) 0.042(4) 0.018(3) 0.000(2) -0.006(2) -0.027(3) 
N16 0.038(3) 0.042(3) 0.014(2) -0.002(2) 0.001(2) -0.021(2) 
C17 0.034(3) 0.037(3) 0.020(3) -0.004(2) -0.005(2) -0.020(3) 
C18 0.032(3) 0.036(3) 0.015(2) -0.002(2) -0.005(2) -0.021(3) 
C19 0.030(3) 0.039(3) 0.018(3) -0.001(2) -0.003(2) -0.024(3) 
C20 0.032(3) 0.043(3) 0.017(2) 0.003(2) -0.006(2) -0.028(3) 
N21 0.025(2) 0.035(3) 0.021(2) -0.0005(19) -0.0032(19) -0.018(2) 
C22 0.032(3) 0.037(3) 0.023(3) 0.002(2) -0.008(2) -0.020(3) 
C23 0.037(3) 0.043(4) 0.023(3) -0.003(3) -0.005(2) -0.021(3) 
C24 0.048(4) 0.051(4) 0.026(3) 0.002(3) -0.009(3) -0.030(4) 
C25 0.051(4) 0.040(4) 0.027(3) 0.007(3) -0.013(3) -0.026(3) 
C26 0.039(3) 0.039(4) 0.028(3) -0.002(3) -0.010(3) -0.017(3) 
C27 0.032(3) 0.033(3) 0.027(3) 0.000(2) -0.008(2) -0.018(3) 
C28 0.034(3) 0.035(3) 0.019(3) -0.001(2) -0.007(2) -0.021(3) 
C29 0.036(3) 0.037(3) 0.027(3) -0.005(2) -0.008(3) -0.019(3) 
C30 0.037(3) 0.040(4) 0.028(3) -0.002(3) -0.006(3) -0.019(3) 
C31 0.033(3) 0.043(4) 0.041(4) -0.001(3) -0.011(3) -0.013(3) 
C32 0.031(3) 0.039(4) 0.044(4) -0.004(3) -0.005(3) -0.010(3) 
C33 0.044(4) 0.044(4) 0.030(3) -0.003(3) -0.002(3) -0.022(3) 
C34 0.033(3) 0.036(3) 0.027(3) -0.006(2) -0.003(2) -0.017(3) 
N35 0.037(3) 0.038(3) 0.020(2) -0.005(2) -0.001(2) -0.016(2) 
C36 0.033(3) 0.042(3) 0.016(2) 0.000(2) -0.002(2) -0.025(3) 
C37 0.031(3) 0.037(3) 0.021(3) -0.003(2) -0.004(2) -0.020(3) 
N38 0.048(3) 0.048(3) 0.023(2) -0.001(2) -0.006(2) -0.035(3) 
C39 0.042(4) 0.073(5) 0.034(3) -0.004(3) -0.007(3) -0.034(4) 
C40 0.055(5) 0.088(6) 0.055(5) -0.008(4) -0.007(4) -0.045(5) 
C41 0.076(6) 0.106(8) 0.057(5) 0.000(5) -0.006(4) -0.072(6) 
C42 0.076(6) 0.067(5) 0.068(5) -0.007(4) -0.006(4) -0.055(5) 
C43 0.057(4) 0.064(5) 0.028(3) -0.002(3) -0.006(3) -0.041(4) 
C44 0.074(5) 0.056(4) 0.032(3) 0.001(3) -0.010(3) -0.046(4) 
C45 0.081(6) 0.053(5) 0.054(5) 0.000(4) -0.014(4) -0.042(5) 
C46 0.097(7) 0.044(4) 0.053(5) -0.007(4) -0.023(5) -0.035(5) 
C47 0.065(5) 0.038(4) 0.048(4) -0.014(3) -0.005(4) -0.016(4) 
C48 0.053(4) 0.051(4) 0.032(3) -0.006(3) -0.007(3) -0.023(4) 
N49 0.044(3) 0.039(3) 0.024(2) -0.005(2) -0.006(2) -0.021(3) 
N50 0.046(3) 0.047(3) 0.020(2) 0.000(2) -0.006(2) -0.030(3) 
C51 0.058(5) 0.088(6) 0.033(4) 0.000(4) -0.015(3) -0.049(4) 
C52 0.076(6) 0.134(8) 0.027(4) 0.004(4) -0.016(4) -0.070(6) 
C53 0.085(6) 0.138(9) 0.026(4) 0.001(4) -0.008(4) -0.079(6) 
C54 0.065(5) 0.091(6) 0.020(3) -0.007(3) -0.003(3) -0.052(5) 
C55 0.047(4) 0.059(4) 0.016(3) -0.004(3) 0.003(3) -0.035(3) 
C56 0.039(3) 0.039(3) 0.021(3) -0.003(2) -0.004(2) -0.021(3) 
C57 0.046(4) 0.047(4) 0.024(3) -0.003(3) -0.002(3) -0.027(3) 
C58 0.034(3) 0.048(4) 0.034(3) -0.007(3) 0.001(3) -0.024(3) 
C59 0.039(3) 0.042(4) 0.032(3) -0.005(3) -0.007(3) -0.023(3) 
C60 0.033(3) 0.041(3) 0.021(3) -0.008(2) -0.001(2) -0.021(3) 
N61 0.035(3) 0.035(3) 0.023(2) -0.005(2) -0.002(2) -0.022(2) 
P62 0.0446(10) 0.0405(10) 0.0383(9) -0.0016(8) -0.0021(8) -0.0167(9) 
F63 0.078(3) 0.064(3) 0.076(3) 0.030(3) -0.020(3) -0.042(3) 
F64 0.078(4) 0.044(3) 0.148(5) 0.000(3) -0.010(3) -0.033(3) 
F65 0.336(13) 0.124(6) 0.105(5) -0.068(5) 0.138(7) -0.151(8) 
F66 0.290(12) 0.129(6) 0.070(4) -0.038(4) 0.003(6) -0.078(7) 
F67 0.121(5) 0.076(4) 0.259(10) 0.072(5) -0.117(6) -0.056(4) 
F68 0.131(6) 0.084(5) 0.419(17) 0.067(7) -0.182(9) -0.053(5) 
P69 0.0739(15) 0.1000(17) 0.0347(10) -0.0077(10) -0.0040(9) -0.0655(14) 
F70 0.075(3) 0.085(3) 0.045(2) -0.011(2) -0.012(2) -0.049(3) 
F71 0.168(6) 0.177(6) 0.055(3) 0.000(3) -0.014(3) -0.154(6) 
F72 0.120(5) 0.166(6) 0.042(3) 0.001(3) -0.022(3) -0.102(4) 
F73 0.104(4) 0.096(4) 0.064(3) 0.004(3) -0.017(3) -0.070(3) 
F74 0.092(4) 0.105(4) 0.053(3) -0.020(3) 0.009(3) -0.054(3) 
F75 0.063(3) 0.164(6) 0.058(3) -0.001(3) -0.009(3) -0.042(4) 
C76 0.105(11) 0.133(12) 0.148(13) 0.043(10) 0.012(9) -0.027(9) 
C77 0.093(8) 0.092(8) 0.107(9) 0.042(7) 0.011(7) -0.038(7) 
O78 0.080(4) 0.077(4) 0.064(4) -0.001(3) 0.015(3) -0.043(4) 
C79 0.085(7) 0.092(7) 0.071(6) 0.004(5) 0.021(5) -0.050(6) 
C80 0.092(7) 0.077(6) 0.055(5) -0.008(5) 0.013(5) -0.041(6) 

_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 N61 2.058(5) . ? 
Ru1 N50 2.060(5) . ? 
Ru1 N49 2.073(5) . ? 
Ru1 N38 2.076(5) . ? 
Ru1 N21 2.084(5) . ? 
Ru1 N2 2.093(4) . ? 
N2 C19 1.329(7) . ? 
N2 C3 1.390(7) . ? 
C3 C4 1.410(8) . ? 
C3 C8 1.426(8) . ? 
C4 C5 1.366(8) . ? 
C4 H4 0.9500 . ? 
C5 C6 1.403(9) . ? 
C5 H5 0.9500 . ? 
C6 C7 1.361(9) . ? 
C6 H6 0.9500 . ? 
C7 C8 1.421(8) . ? 
C7 H7 0.9500 . ? 
C8 C9 1.443(8) . ? 
C9 C18 1.394(8) . ? 
C9 C10 1.461(8) . ? 
C10 C11 1.412(8) . ? 
C10 C15 1.409(9) . ? 
C11 C12 1.386(9) . ? 
C11 H11 0.9500 . ? 
C12 C13 1.384(10) . ? 
C12 H12 0.9500 . ? 
C13 C14 1.365(9) . ? 
C13 H13 0.9500 . ? 
C14 C15 1.435(8) . ? 
C14 H14 0.9500 . ? 
C15 N16 1.375(8) . ? 
N16 C17 1.317(7) . ? 
C17 C18 1.431(8) . ? 
C17 C36 1.478(8) . ? 
C18 C19 1.437(7) . ? 
C19 C20 1.449(8) . ? 
C20 N21 1.340(7) . ? 
C20 C37 1.421(8) . ? 
N21 C22 1.387(7) . ? 
C22 C23 1.404(8) . ? 
C22 C27 1.423(8) . ? 
C23 C24 1.382(9) . ? 
C23 H23 0.9500 . ? 
C24 C25 1.387(9) . ? 
C24 H24 0.9500 . ? 
C25 C26 1.371(8) . ? 
C25 H25 0.9500 . ? 
C26 C27 1.420(8) . ? 
C26 H26 0.9500 . ? 
C27 C28 1.441(8) . ? 
C28 C37 1.392(8) . ? 
C28 C29 1.429(8) . ? 
C29 C30 1.423(8) . ? 
C29 C34 1.438(8) . ? 
C30 C31 1.364(9) . ? 
C30 H30 0.9500 . ? 
C31 C32 1.412(9) . ? 
C31 H31 0.9500 . ? 
C32 C33 1.369(9) . ? 
C32 H32 0.9500 . ? 
C33 C34 1.406(8) . ? 
C33 H33 0.9500 . ? 
C34 N35 1.361(8) . ? 
N35 C36 1.310(7) . ? 
C36 C37 1.434(7) . ? 
N38 C39 1.332(8) . ? 
N38 C43 1.370(9) . ? 
C39 C40 1.393(10) . ? 
C39 H39 0.9500 . ? 
C40 C41 1.355(12) . ? 
C40 H40 0.9500 . ? 
C41 C42 1.373(12) . ? 
C41 H41 0.9500 . ? 
C42 C43 1.395(9) . ? 
C42 H42 0.9500 . ? 
C43 C44 1.472(10) . ? 
C44 N49 1.364(8) . ? 
C44 C45 1.373(10) . ? 
C45 C46 1.382(12) . ? 
C45 H45 0.9500 . ? 
C46 C47 1.375(11) . ? 
C46 H46 0.9500 . ? 
C47 C48 1.419(10) . ? 
C47 H47 0.9500 . ? 
C48 N49 1.333(8) . ? 
C48 H48 0.9500 . ? 
N50 C51 1.339(8) . ? 
N50 C55 1.353(8) . ? 
C51 C52 1.389(9) . ? 
C51 H51 0.9500 . ? 
C52 C53 1.386(11) . ? 
C52 H52 0.9500 . ? 
C53 C54 1.370(10) . ? 
C53 H53 0.9500 . ? 
C54 C55 1.397(8) . ? 
C54 H54 0.9500 . ? 
C55 C56 1.480(8) . ? 
C56 N61 1.373(7) . ? 
C56 C57 1.384(8) . ? 
C57 C58 1.394(8) . ? 
C57 H57 0.9500 . ? 
C58 C59 1.376(8) . ? 
C58 H58 0.9500 . ? 
C59 C60 1.374(8) . ? 
C59 H59 0.9500 . ? 
C60 N61 1.338(7) . ? 
C60 H60 0.9500 . ? 
P62 F65 1.510(6) . ? 
P62 F68 1.527(6) . ? 
P62 F66 1.532(7) . ? 
P62 F67 1.535(6) . ? 
P62 F64 1.579(5) . ? 
P62 F63 1.578(5) . ? 
P69 F71 1.579(5) . ? 
P69 F73 1.581(5) . ? 
P69 F70 1.596(4) . ? 
P69 F75 1.606(6) . ? 
P69 F72 1.607(5) . ? 
P69 F74 1.606(6) . ? 
C76 C77 1.486(15) . ? 
C76 H76A 0.9805 . ? 
C76 H76B 0.9805 . ? 
C76 H76C 0.9805 . ? 
C77 O78 1.415(11) . ? 
C77 H77A 0.9900 . ? 
C77 H77B 0.9900 . ? 
O78 C79 1.407(11) . ? 
C79 C80 1.511(13) . ? 
C79 H79A 0.9900 . ? 
C79 H79B 0.9900 . ? 
C80 H80A 0.9800 . ? 
C80 H80B 0.9800 . ? 
C80 H80C 0.9800 . ? 
O81 C82 1.36(3) 2_566 ? 
O81 C82 1.36(3) . ? 
C82 C83 1.50(3) . ? 
O84 O84 1.34(3) 2_665 ? 
O84 C85 1.45(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 
N61 Ru1 N50 78.95(18) . . ? 
N61 Ru1 N49 93.7(2) . . ? 
N50 Ru1 N49 85.0(2) . . ? 
N61 Ru1 N38 170.27(18) . . ? 
N50 Ru1 N38 93.81(19) . . ? 
N49 Ru1 N38 79.0(2) . . ? 
N61 Ru1 N21 97.11(18) . . ? 
N50 Ru1 N21 100.14(19) . . ? 
N49 Ru1 N21 168.73(18) . . ? 
N38 Ru1 N21 90.53(19) . . ? 
N61 Ru1 N2 100.76(17) . . ? 
N50 Ru1 N2 177.9(2) . . ? 
N49 Ru1 N2 97.09(18) . . ? 
N38 Ru1 N2 86.69(17) . . ? 
N21 Ru1 N2 77.86(18) . . ? 
C19 N2 C3 117.1(4) . . ? 
C19 N2 Ru1 111.3(3) . . ? 
C3 N2 Ru1 131.2(4) . . ? 
N2 C3 C4 117.4(5) . . ? 
N2 C3 C8 122.3(5) . . ? 
C4 C3 C8 120.3(5) . . ? 
C5 C4 C3 120.5(5) . . ? 
C5 C4 H4 119.7 . . ? 
C3 C4 H4 119.7 . . ? 
C4 C5 C6 119.8(6) . . ? 
C4 C5 H5 120.1 . . ? 
C6 C5 H5 120.1 . . ? 
C7 C6 C5 120.9(6) . . ? 
C7 C6 H6 119.5 . . ? 
C5 C6 H6 119.5 . . ? 
C6 C7 C8 121.5(5) . . ? 
C6 C7 H7 119.3 . . ? 
C8 C7 H7 119.3 . . ? 
C7 C8 C3 116.8(5) . . ? 
C7 C8 C9 124.6(5) . . ? 
C3 C8 C9 118.4(5) . . ? 
C18 C9 C8 117.0(5) . . ? 
C18 C9 C10 116.6(5) . . ? 
C8 C9 C10 126.4(5) . . ? 
C11 C10 C15 118.1(5) . . ? 
C11 C10 C9 125.1(6) . . ? 
C15 C10 C9 116.6(5) . . ? 
C12 C11 C10 120.1(6) . . ? 
C12 C11 H11 119.9 . . ? 
C10 C11 H11 119.9 . . ? 
C11 C12 C13 121.7(6) . . ? 
C11 C12 H12 119.2 . . ? 
C13 C12 H12 119.2 . . ? 
C14 C13 C12 120.0(6) . . ? 
C14 C13 H13 120.0 . . ? 
C12 C13 H13 120.0 . . ? 
C13 C14 C15 119.8(6) . . ? 
C13 C14 H14 120.1 . . ? 
C15 C14 H14 120.1 . . ? 
N16 C15 C10 124.8(5) . . ? 
N16 C15 C14 114.9(6) . . ? 
C10 C15 C14 120.1(6) . . ? 
C17 N16 C15 117.9(5) . . ? 
N16 C17 C18 122.1(5) . . ? 
N16 C17 C36 117.9(5) . . ? 
C18 C17 C36 119.8(5) . . ? 
C9 C18 C17 121.1(5) . . ? 
C9 C18 C19 119.4(5) . . ? 
C17 C18 C19 119.4(5) . . ? 
N2 C19 C18 123.4(5) . . ? 
N2 C19 C20 116.4(5) . . ? 
C18 C19 C20 120.2(5) . . ? 
N21 C20 C37 123.0(5) . . ? 
N21 C20 C19 115.9(5) . . ? 
C37 C20 C19 121.1(5) . . ? 
C20 N21 C22 117.4(5) . . ? 
C20 N21 Ru1 111.0(4) . . ? 
C22 N21 Ru1 130.6(4) . . ? 
N21 C22 C23 118.1(5) . . ? 
N21 C22 C27 121.4(5) . . ? 
C23 C22 C27 120.3(5) . . ? 
C24 C23 C22 120.2(6) . . ? 
C24 C23 H23 119.9 . . ? 
C22 C23 H23 119.9 . . ? 
C25 C24 C23 120.1(6) . . ? 
C25 C24 H24 120.0 . . ? 
C23 C24 H24 120.0 . . ? 
C26 C25 C24 120.9(6) . . ? 
C26 C25 H25 119.5 . . ? 
C24 C25 H25 119.5 . . ? 
C25 C26 C27 121.1(6) . . ? 
C25 C26 H26 119.5 . . ? 
C27 C26 H26 119.4 . . ? 
C26 C27 C22 117.4(5) . . ? 
C26 C27 C28 123.3(5) . . ? 
C22 C27 C28 118.9(5) . . ? 
C37 C28 C29 117.2(5) . . ? 
C37 C28 C27 116.4(5) . . ? 
C29 C28 C27 126.3(5) . . ? 
C30 C29 C28 126.0(5) . . ? 
C30 C29 C34 117.2(5) . . ? 
C28 C29 C34 116.7(5) . . ? 
C31 C30 C29 120.9(6) . . ? 
C31 C30 H30 119.6 . . ? 
C29 C30 H30 119.6 . . ? 
C30 C31 C32 121.5(6) . . ? 
C30 C31 H31 119.3 . . ? 
C32 C31 H31 119.2 . . ? 
C33 C32 C31 118.9(6) . . ? 
C33 C32 H32 120.5 . . ? 
C31 C32 H32 120.5 . . ? 
C32 C33 C34 121.4(6) . . ? 
C32 C33 H33 119.3 . . ? 
C34 C33 H33 119.3 . . ? 
N35 C34 C33 117.1(5) . . ? 
N35 C34 C29 123.3(5) . . ? 
C33 C34 C29 119.6(5) . . ? 
C36 N35 C34 118.9(5) . . ? 
N35 C36 C37 121.7(5) . . ? 
N35 C36 C17 118.3(5) . . ? 
C37 C36 C17 120.0(5) . . ? 
C28 C37 C20 119.8(5) . . ? 
C28 C37 C36 120.7(5) . . ? 
C20 C37 C36 119.4(5) . . ? 
C39 N38 C43 117.8(6) . . ? 
C39 N38 Ru1 127.9(5) . . ? 
C43 N38 Ru1 114.3(4) . . ? 
N38 C39 C40 123.9(8) . . ? 
N38 C39 H39 118.1 . . ? 
C40 C39 H39 118.1 . . ? 
C41 C40 C39 117.7(8) . . ? 
C41 C40 H40 121.2 . . ? 
C39 C40 H40 121.2 . . ? 
C40 C41 C42 120.6(7) . . ? 
C40 C41 H41 119.7 . . ? 
C42 C41 H41 119.7 . . ? 
C41 C42 C43 119.4(8) . . ? 
C41 C42 H42 120.3 . . ? 
C43 C42 H42 120.3 . . ? 
N38 C43 C42 120.6(7) . . ? 
N38 C43 C44 115.7(6) . . ? 
C42 C43 C44 123.5(7) . . ? 
N49 C44 C45 121.6(7) . . ? 
N49 C44 C43 114.9(6) . . ? 
C45 C44 C43 123.4(7) . . ? 
C44 C45 C46 119.3(7) . . ? 
C44 C45 H45 120.3 . . ? 
C46 C45 H45 120.3 . . ? 
C47 C46 C45 120.7(7) . . ? 
C47 C46 H46 119.6 . . ? 
C45 C46 H46 119.6 . . ? 
C46 C47 C48 116.6(7) . . ? 
C46 C47 H47 121.7 . . ? 
C48 C47 H47 121.7 . . ? 
N49 C48 C47 123.1(7) . . ? 
N49 C48 H48 118.4 . . ? 
C47 C48 H48 118.4 . . ? 
C48 N49 C44 118.5(6) . . ? 
C48 N49 Ru1 126.6(4) . . ? 
C44 N49 Ru1 114.8(5) . . ? 
C51 N50 C55 119.1(5) . . ? 
C51 N50 Ru1 125.7(4) . . ? 
C55 N50 Ru1 114.9(4) . . ? 
N50 C51 C52 122.1(7) . . ? 
N50 C51 H51 118.9 . . ? 
C52 C51 H51 118.9 . . ? 
C53 C52 C51 118.7(7) . . ? 
C53 C52 H52 120.6 . . ? 
C51 C52 H52 120.7 . . ? 
C54 C53 C52 119.6(7) . . ? 
C54 C53 H53 120.2 . . ? 
C52 C53 H53 120.2 . . ? 
C53 C54 C55 119.2(7) . . ? 
C53 C54 H54 120.4 . . ? 
C55 C54 H54 120.4 . . ? 
N50 C55 C54 121.2(6) . . ? 
N50 C55 C56 115.4(5) . . ? 
C54 C55 C56 123.4(6) . . ? 
N61 C56 C57 121.7(5) . . ? 
N61 C56 C55 114.0(5) . . ? 
C57 C56 C55 124.2(5) . . ? 
C56 C57 C58 119.0(5) . . ? 
C56 C57 H57 120.5 . . ? 
C58 C57 H57 120.5 . . ? 
C59 C58 C57 118.5(6) . . ? 
C59 C58 H58 120.8 . . ? 
C57 C58 H58 120.8 . . ? 
C60 C59 C58 120.2(5) . . ? 
C60 C59 H59 119.9 . . ? 
C58 C59 H59 119.9 . . ? 
N61 C60 C59 122.4(5) . . ? 
N61 C60 H60 118.8 . . ? 
C59 C60 H60 118.8 . . ? 
C60 N61 C56 118.1(5) . . ? 
C60 N61 Ru1 126.8(4) . . ? 
C56 N61 Ru1 115.0(4) . . ? 
F65 P62 F68 93.5(7) . . ? 
F65 P62 F66 177.5(6) . . ? 
F68 P62 F66 88.5(7) . . ? 
F65 P62 F67 91.4(6) . . ? 
F68 P62 F67 175.1(7) . . ? 
F66 P62 F67 86.6(6) . . ? 
F65 P62 F64 89.3(3) . . ? 
F68 P62 F64 90.9(4) . . ? 
F66 P62 F64 89.2(4) . . ? 
F67 P62 F64 88.9(3) . . ? 
F65 P62 F63 89.0(3) . . ? 
F68 P62 F63 90.3(3) . . ? 
F66 P62 F63 92.5(4) . . ? 
F67 P62 F63 90.1(3) . . ? 
F64 P62 F63 178.0(3) . . ? 
F71 P69 F73 179.5(3) . . ? 
F71 P69 F70 89.6(3) . . ? 
F73 P69 F70 90.9(3) . . ? 
F71 P69 F75 90.7(4) . . ? 
F73 P69 F75 89.1(3) . . ? 
F70 P69 F75 90.4(3) . . ? 
F71 P69 F72 89.8(3) . . ? 
F73 P69 F72 89.8(3) . . ? 
F70 P69 F72 178.2(4) . . ? 
F75 P69 F72 91.3(3) . . ? 
F71 P69 F74 90.4(4) . . ? 
F73 P69 F74 89.8(3) . . ? 
F70 P69 F74 89.3(3) . . ? 
F75 P69 F74 178.9(3) . . ? 
F72 P69 F74 89.0(3) . . ? 
C77 C76 H76A 109.5 . . ? 
C77 C76 H76B 109.5 . . ? 
H76A C76 H76B 109.4 . . ? 
C77 C76 H76C 109.6 . . ? 
H76A C76 H76C 109.4 . . ? 
H76B C76 H76C 109.4 . . ? 
O78 C77 C76 110.0(9) . . ? 
O78 C77 H77A 109.7 . . ? 
C76 C77 H77A 109.7 . . ? 
O78 C77 H77B 109.6 . . ? 
C76 C77 H77B 109.6 . . ? 
H77A C77 H77B 108.2 . . ? 
C79 O78 C77 113.4(7) . . ? 
O78 C79 C80 110.1(7) . . ? 
O78 C79 H79A 109.7 . . ? 
C80 C79 H79A 109.7 . . ? 
O78 C79 H79B 109.6 . . ? 
C80 C79 H79B 109.6 . . ? 
H79A C79 H79B 108.2 . . ? 
C79 C80 H80A 109.4 . . ? 
C79 C80 H80B 109.5 . . ? 
H80A C80 H80B 109.5 . . ? 
C79 C80 H80C 109.5 . . ? 
H80A C80 H80C 109.5 . . ? 
H80B C80 H80C 109.5 . . ? 

_diffrn_measured_fraction_theta_max    0.951 
_diffrn_reflns_theta_full              27.87 
_diffrn_measured_fraction_theta_full   0.951 
_refine_diff_density_max    1.586 
_refine_diff_density_min   -1.082 
_refine_diff_density_rms    0.136 
#=====END==============================================