# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Peter Scott'
'Robert J. Deeth'
'Ian J. Munslow'
'Andrew R. Wade'

_publ_contact_author_name        'Prof Peter Scott'
_publ_contact_author_address     
;
Coventry
CV4 7AL
UNITED KINGDOM
;

_publ_contact_author_email       PETER.SCOTT@WARWICK.AC.UK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Aminooxazolinate; a chiral amidinate analogue
;

data_arw1m_(SRu,SC)-[Ru(eta-C6H6)L1Cl]
_database_code_depnum_ccdc_archive 'CCDC 246168'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H23 Cl N2 O Ru'
_chemical_formula_weight         431.91
_chemical_absolute_configuration rmad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.1427(4)
_cell_length_b                   11.1134(4)
_cell_length_c                   16.1543(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1820.91(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    5815
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.90

_exptl_crystal_description       Needle
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.711182
_exptl_absorpt_correction_T_max  0.927992
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford Cryosystem
Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w.
The crystal-to-detector distance was 5.0 cm.  Coverage of the unique set
is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial frames at
data collection and analyzing the duplicate reflections.

Hydrogen atoms were added at calculated positions and refined using a
riding model. Anisotropic displacement parameters were used for all non-H atoms
H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for me
atoms) times the equivalent isotropic displacement parameter of the atom
to which they are attached.
;

_diffrn_ambient_temperature      180(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  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            11618
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_sigmaI/netI    0.0797
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.72
_diffrn_reflns_theta_max         28.90
_reflns_number_total             4368
_reflns_number_gt                3368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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^)+(0.0243P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(4)
_refine_ls_number_reflns         4368
_refine_ls_number_parameters     220
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0608
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_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
Ru1 Ru 0.53573(3) 0.27803(3) 0.877269(19) 0.02367(8) Uani 1 1 d . . .
Cl1 Cl 0.57963(11) 0.18298(9) 0.74676(6) 0.0378(3) Uani 1 1 d . . .
N1 N 0.4590(4) 0.1063(2) 0.91505(17) 0.0244(7) Uani 1 1 d . . .
O1 O 0.2752(3) 0.0311(2) 0.85102(16) 0.0305(7) Uani 1 1 d . . .
C4 C 0.2325(4) 0.2875(4) 0.7997(2) 0.0254(8) Uani 1 1 d . . .
C5 C 0.1137(4) 0.2276(4) 0.7819(2) 0.0319(9) Uani 1 1 d . . .
H5A H 0.1000 0.1486 0.8026 0.038 Uiso 1 1 calc R . .
C6 C 0.0170(4) 0.2815(4) 0.7351(2) 0.0365(9) Uani 1 1 d . . .
H6A H -0.0624 0.2392 0.7238 0.044 Uiso 1 1 calc R . .
C10 C 0.5448(4) -0.0816(3) 0.9875(2) 0.0304(9) Uani 1 1 d . . .
C12 C 0.5455(5) -0.2178(4) 0.9780(3) 0.0487(11) Uani 1 1 d . . .
H12A H 0.4548 -0.2481 0.9804 0.073 Uiso 1 1 calc R . .
H12B H 0.5972 -0.2538 1.0228 0.073 Uiso 1 1 calc R . .
H12C H 0.5848 -0.2393 0.9246 0.073 Uiso 1 1 calc R . .
C3 C 0.3503(4) 0.1281(3) 0.8726(3) 0.0255(8) Uani 1 1 d . . .
C7 C 0.0342(5) 0.3973(4) 0.7043(2) 0.0387(10) Uani 1 1 d . . .
H7A H -0.0331 0.4341 0.6721 0.046 Uiso 1 1 calc R . .
C8 C 0.1494(4) 0.4581(4) 0.7208(3) 0.0362(11) Uani 1 1 d . . .
H8A H 0.1621 0.5369 0.6996 0.043 Uiso 1 1 calc R . .
N2 N 0.3321(3) 0.2408(3) 0.84942(18) 0.0240(7) Uani 1 1 d . . .
C1 C 0.4818(4) -0.0251(3) 0.9103(2) 0.0243(9) Uani 1 1 d . . .
H1A H 0.5393 -0.0423 0.8614 0.029 Uiso 1 1 calc R . .
C9 C 0.2478(4) 0.4040(4) 0.7687(2) 0.0305(10) Uani 1 1 d . . .
H9A H 0.3264 0.4472 0.7804 0.037 Uiso 1 1 calc R . .
C11 C 0.6902(4) -0.0397(5) 0.9923(3) 0.0510(13) Uani 1 1 d . . .
H11A H 0.7336 -0.0790 1.0393 0.077 Uiso 1 1 calc R . .
H11B H 0.6931 0.0478 0.9998 0.077 Uiso 1 1 calc R . .
H11C H 0.7358 -0.0614 0.9410 0.077 Uiso 1 1 calc R . .
C2 C 0.3410(4) -0.0700(3) 0.8913(3) 0.0371(11) Uani 1 1 d . . .
H2A H 0.3435 -0.1408 0.8541 0.044 Uiso 1 1 calc R . .
H2B H 0.2947 -0.0925 0.9430 0.044 Uiso 1 1 calc R . .
C13 C 0.4769(6) -0.0438(4) 1.0672(2) 0.0514(13) Uani 1 1 d . . .
H13A H 0.3852 -0.0717 1.0666 0.077 Uiso 1 1 calc R . .
H13B H 0.4786 0.0441 1.0720 0.077 Uiso 1 1 calc R . .
H13C H 0.5230 -0.0794 1.1146 0.077 Uiso 1 1 calc R . .
C100 C 0.5209(5) 0.4000(4) 0.9834(3) 0.0474(12) Uani 1 1 d . . .
H10A H 0.4410 0.3975 1.0196 0.057 Uiso 1 1 calc R . .
C101 C 0.5197(5) 0.4677(4) 0.9127(3) 0.0410(12) Uani 1 1 d . . .
H10B H 0.4364 0.5111 0.8984 0.049 Uiso 1 1 calc R . .
C102 C 0.6151(5) 0.4583(4) 0.8522(3) 0.0386(12) Uani 1 1 d . . .
H10C H 0.6012 0.4966 0.7969 0.046 Uiso 1 1 calc R . .
C103 C 0.7189(4) 0.3769(4) 0.8638(3) 0.0478(13) Uani 1 1 d . . .
H10D H 0.7779 0.3578 0.8159 0.057 Uiso 1 1 calc R . .
C105 C 0.6239(6) 0.3160(4) 0.9959(3) 0.0554(15) Uani 1 1 d . . .
H10E H 0.6170 0.2556 1.0416 0.067 Uiso 1 1 calc R . .
C104 C 0.7267(5) 0.3049(4) 0.9355(4) 0.0581(16) Uani 1 1 d . . .
H10G H 0.7916 0.2373 0.9388 0.070 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 0.02389(14) 0.02000(13) 0.02712(14) 0.00097(14) -0.00397(16) -0.00232(15)
Cl1 0.0492(7) 0.0286(5) 0.0356(6) -0.0050(4) 0.0077(5) -0.0039(5)
N1 0.0239(17) 0.0209(15) 0.0284(16) 0.0075(12) 0.0002(17) -0.0045(17)
O1 0.0291(16) 0.0221(14) 0.0404(18) 0.0010(12) -0.0077(13) -0.0055(13)
C4 0.030(2) 0.027(2) 0.0200(18) -0.0031(18) 0.0024(15) 0.002(2)
C5 0.032(2) 0.027(2) 0.036(2) -0.001(2) -0.0030(18) -0.005(2)
C6 0.029(2) 0.037(2) 0.044(2) -0.010(2) -0.0073(18) 0.009(2)
C10 0.031(2) 0.0252(19) 0.035(2) 0.0065(16) 0.000(2) 0.005(2)
C12 0.054(3) 0.030(2) 0.062(3) 0.008(2) -0.012(3) 0.008(3)
C3 0.025(2) 0.0246(19) 0.026(2) -0.004(2) 0.003(2) -0.0027(16)
C7 0.038(2) 0.041(2) 0.037(2) -0.0009(18) -0.010(3) 0.013(3)
C8 0.041(3) 0.031(2) 0.036(3) 0.008(2) 0.002(2) 0.007(2)
N2 0.0225(16) 0.0178(18) 0.0317(18) 0.0026(12) -0.0057(13) -0.0032(13)
C1 0.025(2) 0.0218(18) 0.0266(19) -0.0008(14) 0.0013(17) 0.0019(18)
C9 0.030(2) 0.028(2) 0.034(2) 0.0002(19) -0.0004(19) 0.0024(19)
C11 0.042(3) 0.050(3) 0.061(3) 0.014(3) -0.015(3) 0.000(3)
C2 0.038(2) 0.021(2) 0.052(3) -0.003(2) -0.006(2) 0.0057(19)
C13 0.065(3) 0.054(3) 0.035(2) 0.011(2) -0.003(3) 0.017(3)
C100 0.049(3) 0.056(3) 0.037(3) -0.016(2) 0.005(3) -0.014(3)
C101 0.031(3) 0.036(2) 0.056(3) -0.014(2) -0.011(2) -0.004(2)
C102 0.052(3) 0.025(2) 0.039(3) -0.0005(18) -0.006(2) -0.014(2)
C103 0.031(3) 0.052(3) 0.060(4) -0.021(3) 0.012(2) -0.013(2)
C105 0.087(4) 0.043(3) 0.036(3) 0.009(2) -0.031(3) -0.032(3)
C104 0.041(3) 0.030(3) 0.104(5) -0.011(3) -0.044(3) 0.006(2)

_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 N1 2.150(3) . y
Ru1 N2 2.154(3) . y
Ru1 C105 2.157(4) . y
Ru1 C103 2.170(4) . y
Ru1 C104 2.174(4) . y
Ru1 C100 2.190(4) . y
Ru1 C101 2.190(4) . y
Ru1 C102 2.197(4) . y
Ru1 Cl1 2.3997(11) . y
Ru1 C3 2.514(4) . ?
N1 C3 1.320(5) . ?
N1 C1 1.480(4) . ?
O1 C3 1.365(4) . ?
O1 C2 1.460(5) . ?
C4 N2 1.391(5) . ?
C4 C9 1.396(6) . ?
C4 C5 1.407(5) . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.391(6) . ?
C6 H6A 0.9500 . ?
C10 C13 1.520(6) . ?
C10 C12 1.522(5) . ?
C10 C1 1.536(5) . ?
C10 C11 1.548(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C3 N2 1.320(4) . ?
C7 C8 1.375(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.399(6) . ?
C8 H8A 0.9500 . ?
C1 C2 1.544(6) . ?
C1 H1A 1.0000 . ?
C9 H9A 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C100 C101 1.367(6) . ?
C100 C105 1.416(7) . ?
C100 H10A 1.0000 . ?
C101 C102 1.379(6) . ?
C101 H10B 1.0000 . ?
C102 C103 1.401(6) . ?
C102 H10C 1.0000 . ?
C103 C104 1.410(7) . ?
C103 H10D 1.0000 . ?
C105 C104 1.433(8) . ?
C105 H10E 1.0000 . ?
C104 H10G 1.0000 . ?

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
N1 Ru1 N2 62.71(12) . . y
N1 Ru1 C105 94.10(15) . . ?
N2 Ru1 C105 128.38(18) . . ?
N1 Ru1 C103 142.01(18) . . ?
N2 Ru1 C103 153.85(17) . . ?
C105 Ru1 C103 68.6(2) . . ?
N1 Ru1 C104 108.76(17) . . ?
N2 Ru1 C104 166.19(19) . . ?
C105 Ru1 C104 38.6(2) . . ?
C103 Ru1 C104 37.89(19) . . ?
N1 Ru1 C100 107.61(14) . . ?
N2 Ru1 C100 102.50(16) . . ?
C105 Ru1 C100 38.02(18) . . ?
C103 Ru1 C100 79.87(18) . . ?
C104 Ru1 C100 68.8(2) . . ?
N1 Ru1 C101 138.89(16) . . ?
N2 Ru1 C101 99.69(15) . . ?
C105 Ru1 C101 67.08(18) . . ?
C103 Ru1 C101 66.59(18) . . ?
C104 Ru1 C101 79.69(18) . . ?
C100 Ru1 C101 36.37(15) . . ?
N1 Ru1 C102 174.11(14) . . ?
N2 Ru1 C102 119.23(15) . . ?
C105 Ru1 C102 80.40(16) . . ?
C103 Ru1 C102 37.42(17) . . ?
C104 Ru1 C102 68.16(18) . . ?
C100 Ru1 C102 66.72(16) . . ?
C101 Ru1 C102 36.64(16) . . ?
N1 Ru1 Cl1 85.74(8) . . y
N2 Ru1 Cl1 84.83(8) . . y
C105 Ru1 Cl1 142.17(18) . . ?
C103 Ru1 Cl1 88.61(13) . . ?
C104 Ru1 Cl1 105.98(17) . . ?
C100 Ru1 Cl1 166.56(13) . . ?
C101 Ru1 Cl1 131.83(13) . . ?
C102 Ru1 Cl1 99.89(12) . . ?
N1 Ru1 C3 31.68(12) . . ?
N2 Ru1 C3 31.68(11) . . ?
C105 Ru1 C3 117.80(17) . . ?
C103 Ru1 C3 166.76(15) . . ?
C104 Ru1 C3 140.39(17) . . ?
C100 Ru1 C3 112.46(16) . . ?
C101 Ru1 C3 126.16(16) . . ?
C102 Ru1 C3 150.84(15) . . ?
Cl1 Ru1 C3 79.68(10) . . ?
C3 N1 C1 106.6(3) . . ?
C3 N1 Ru1 89.5(2) . . ?
C1 N1 Ru1 143.5(3) . . ?
C3 O1 C2 103.8(3) . . ?
N2 C4 C9 118.2(4) . . ?
N2 C4 C5 124.3(4) . . ?
C9 C4 C5 117.4(4) . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6A 119.7 . . ?
C7 C6 H6A 119.7 . . ?
C13 C10 C12 111.2(3) . . ?
C13 C10 C1 112.8(3) . . ?
C12 C10 C1 109.0(3) . . ?
C13 C10 C11 107.8(4) . . ?
C12 C10 C11 107.5(4) . . ?
C1 C10 C11 108.3(3) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C3 N1 116.0(3) . . ?
N2 C3 O1 126.7(4) . . ?
N1 C3 O1 117.0(3) . . ?
N2 C3 Ru1 58.98(19) . . ?
N1 C3 Ru1 58.80(18) . . ?
O1 C3 Ru1 161.5(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7A 120.3 . . ?
C6 C7 H7A 120.3 . . ?
C7 C8 C9 120.1(4) . . ?
C7 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C3 N2 C4 128.3(3) . . ?
C3 N2 Ru1 89.3(2) . . ?
C4 N2 Ru1 138.2(2) . . ?
N1 C1 C10 115.2(3) . . ?
N1 C1 C2 100.6(3) . . ?
C10 C1 C2 114.5(3) . . ?
N1 C1 H1A 108.7 . . ?
C10 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C4 C9 C8 121.2(4) . . ?
C4 C9 H9A 119.4 . . ?
C8 C9 H9A 119.4 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C2 C1 105.2(3) . . ?
O1 C2 H2A 110.7 . . ?
C1 C2 H2A 110.7 . . ?
O1 C2 H2B 110.7 . . ?
C1 C2 H2B 110.7 . . ?
H2A C2 H2B 108.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C101 C100 C105 119.3(5) . . ?
C101 C100 Ru1 71.8(2) . . ?
C105 C100 Ru1 69.7(2) . . ?
C101 C100 H10A 119.8 . . ?
C105 C100 H10A 119.8 . . ?
Ru1 C100 H10A 119.8 . . ?
C100 C101 C102 122.9(5) . . ?
C100 C101 Ru1 71.8(2) . . ?
C102 C101 Ru1 71.9(2) . . ?
C100 C101 H10B 117.8 . . ?
C102 C101 H10B 117.8 . . ?
Ru1 C101 H10B 117.8 . . ?
C101 C102 C103 118.8(4) . . ?
C101 C102 Ru1 71.4(2) . . ?
C103 C102 Ru1 70.2(2) . . ?
C101 C102 H10C 120.1 . . ?
C103 C102 H10C 120.1 . . ?
Ru1 C102 H10C 120.1 . . ?
C102 C103 C104 121.2(4) . . ?
C102 C103 Ru1 72.3(2) . . ?
C104 C103 Ru1 71.2(3) . . ?
C102 C103 H10D 118.8 . . ?
C104 C103 H10D 118.8 . . ?
Ru1 C103 H10D 118.8 . . ?
C100 C105 C104 119.7(4) . . ?
C100 C105 Ru1 72.3(2) . . ?
C104 C105 Ru1 71.3(3) . . ?
C100 C105 H10E 119.8 . . ?
C104 C105 H10E 119.8 . . ?
Ru1 C105 H10E 119.8 . . ?
C103 C104 C105 118.0(4) . . ?
C103 C104 Ru1 70.9(3) . . ?
C105 C104 Ru1 70.0(3) . . ?
C103 C104 H10G 120.4 . . ?
C105 C104 H10G 120.4 . . ?
Ru1 C104 H10G 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        28.90
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.089
#===END

data_ijm285_(delta,SC)-[ZrL42(CH2Ph)2]
_database_code_depnum_ccdc_archive 'CCDC 246169'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H56 N4 O2 Zr'
_chemical_formula_weight         764.15
_chemical_absolute_configuration rmad
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.1903(2)
_cell_length_b                   17.3251(4)
_cell_length_c                   25.7931(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4553.72(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    6077
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      29.29

_exptl_crystal_description       Needle
_exptl_crystal_colour            Pale_Yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.742317
_exptl_absorpt_correction_T_max  0.927997
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford Cryosystem
Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w.
The crystal-to-detector distance was 5.0 cm. Coverage of the unique set
is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial frames at
data collection and analyzing the duplicate reflections.

Hydrogen atoms were added at calculated positions and refined using a
riding model. Anisotropic displacement parameters were used for all non-H atoms
H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for me
atoms) times the equivalent isotropic displacement parameter of the atom
to which they are attached.
;

_diffrn_ambient_temperature      180(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  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            29868
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1612
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         29.29
_reflns_number_total             11289
_reflns_number_gt                5860
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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^)+(0.1066P)^2^+1.1951P] 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     SHELXL
_refine_ls_extinction_coef       0.0124(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(7)
_refine_ls_number_reflns         11289
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1961
_refine_ls_R_factor_gt           0.0892
_refine_ls_wR_factor_ref         0.2390
_refine_ls_wR_factor_gt          0.1873
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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
Zr1 Zr 0.23374(5) 0.25232(5) 1.19615(2) 0.0357(2) Uani 1 1 d . . .
O1 O 0.0917(5) 0.0532(3) 1.23888(19) 0.0515(14) Uani 1 1 d . . .
O2 O 0.5117(5) 0.3976(3) 1.16721(18) 0.0417(12) Uani 1 1 d . . .
N1 N 0.1343(6) 0.1363(4) 1.1746(2) 0.0412(15) Uani 1 1 d . . .
N2 N 0.2579(6) 0.1485(3) 1.2466(2) 0.0376(14) Uani 1 1 d . . .
N3 N 0.3611(6) 0.3499(3) 1.2233(2) 0.0379(15) Uani 1 1 d . . .
N4 N 0.4381(5) 0.2676(3) 1.1638(2) 0.0383(15) Uani 1 1 d . . .
C1 C 0.0220(7) 0.0935(5) 1.1553(3) 0.0424(19) Uani 1 1 d . . .
H1A H -0.0514 0.1305 1.1488 0.051 Uiso 1 1 calc R . .
C2 C -0.0133(8) 0.0436(6) 1.2017(3) 0.062(2) Uani 1 1 d . . .
H2A H -0.0979 0.0603 1.2168 0.074 Uiso 1 1 calc R . .
H2B H -0.0208 -0.0112 1.1912 0.074 Uiso 1 1 calc R . .
C3 C 0.1648(7) 0.1118(4) 1.2209(3) 0.0368(17) Uani 1 1 d . . .
C4 C 0.0486(8) 0.0476(5) 1.1050(3) 0.046(2) Uani 1 1 d . . .
C5 C -0.0765(9) 0.0063(5) 1.0882(4) 0.068(3) Uani 1 1 d . . .
H5A H -0.0596 -0.0227 1.0563 0.101 Uiso 1 1 calc R . .
H5B H -0.1458 0.0444 1.0819 0.101 Uiso 1 1 calc R . .
H5C H -0.1046 -0.0293 1.1156 0.101 Uiso 1 1 calc R . .
C6 C 0.1590(10) -0.0096(5) 1.1112(4) 0.065(3) Uani 1 1 d . . .
H6A H 0.1725 -0.0371 1.0784 0.097 Uiso 1 1 calc R . .
H6B H 0.1367 -0.0467 1.1385 0.097 Uiso 1 1 calc R . .
H6C H 0.2397 0.0178 1.1206 0.097 Uiso 1 1 calc R . .
C7 C 0.0886(9) 0.1023(5) 1.0615(3) 0.060(2) Uani 1 1 d . . .
H7A H 0.1055 0.0726 1.0299 0.090 Uiso 1 1 calc R . .
H7B H 0.1684 0.1302 1.0716 0.090 Uiso 1 1 calc R . .
H7C H 0.0178 0.1393 1.0551 0.090 Uiso 1 1 calc R . .
C8 C 0.3055(7) 0.1332(4) 1.2973(3) 0.0379(17) Uani 1 1 d . . .
C9 C 0.2556(8) 0.0764(5) 1.3303(3) 0.0494(19) Uani 1 1 d . . .
H9A H 0.1845 0.0451 1.3192 0.059 Uiso 1 1 calc R . .
C10 C 0.3092(9) 0.0653(5) 1.3794(3) 0.056(2) Uani 1 1 d . . .
C11 C 0.4137(9) 0.1115(5) 1.3953(3) 0.055(2) Uani 1 1 d . . .
H11A H 0.4525 0.1035 1.4284 0.066 Uiso 1 1 calc R . .
C12 C 0.4624(8) 0.1704(5) 1.3625(3) 0.049(2) Uani 1 1 d . . .
C13 C 0.4078(7) 0.1785(4) 1.3136(3) 0.0403(18) Uani 1 1 d . . .
H13A H 0.4422 0.2164 1.2908 0.048 Uiso 1 1 calc R . .
C14 C 0.2580(11) 0.0023(6) 1.4143(4) 0.083(3) Uani 1 1 d . . .
H14A H 0.1848 -0.0242 1.3972 0.124 Uiso 1 1 calc R . .
H14B H 0.2276 0.0248 1.4470 0.124 Uiso 1 1 calc R . .
H14C H 0.3283 -0.0349 1.4213 0.124 Uiso 1 1 calc R . .
C15 C 0.5736(9) 0.2220(5) 1.3801(3) 0.064(3) Uani 1 1 d . . .
H15A H 0.5943 0.2592 1.3526 0.095 Uiso 1 1 calc R . .
H15B H 0.6512 0.1905 1.3875 0.095 Uiso 1 1 calc R . .
H15C H 0.5473 0.2498 1.4115 0.095 Uiso 1 1 calc R . .
C16 C 0.3794(8) 0.4309(4) 1.2399(3) 0.0413(18) Uani 1 1 d . . .
H16A H 0.2913 0.4563 1.2417 0.050 Uiso 1 1 calc R . .
C17 C 0.4555(8) 0.4658(4) 1.1941(3) 0.0458(18) Uani 1 1 d . . .
H17A H 0.3962 0.4949 1.1708 0.055 Uiso 1 1 calc R . .
H17B H 0.5258 0.5007 1.2064 0.055 Uiso 1 1 calc R . .
C18 C 0.4414(7) 0.3373(4) 1.1841(2) 0.0338(16) Uani 1 1 d . . .
C19 C 0.4458(7) 0.4379(5) 1.2932(3) 0.0427(18) Uani 1 1 d . . .
C20 C 0.3659(9) 0.3956(5) 1.3327(3) 0.052(2) Uani 1 1 d . . .
H20A H 0.4079 0.4001 1.3667 0.077 Uiso 1 1 calc R . .
H20B H 0.3597 0.3411 1.3230 0.077 Uiso 1 1 calc R . .
H20C H 0.2777 0.4180 1.3342 0.077 Uiso 1 1 calc R . .
C21 C 0.4559(9) 0.5237(4) 1.3069(3) 0.056(2) Uani 1 1 d . . .
H21A H 0.4979 0.5294 1.3409 0.084 Uiso 1 1 calc R . .
H21B H 0.3678 0.5463 1.3081 0.084 Uiso 1 1 calc R . .
H21C H 0.5085 0.5503 1.2806 0.084 Uiso 1 1 calc R . .
C22 C 0.5835(8) 0.4031(5) 1.2911(3) 0.056(2) Uani 1 1 d . . .
H22A H 0.6252 0.4077 1.3252 0.084 Uiso 1 1 calc R . .
H22B H 0.6361 0.4307 1.2653 0.084 Uiso 1 1 calc R . .
H22C H 0.5776 0.3484 1.2815 0.084 Uiso 1 1 calc R . .
C23 C 0.5095(6) 0.2408(5) 1.1203(2) 0.0384(17) Uani 1 1 d . . .
C24 C 0.6171(7) 0.2777(4) 1.0999(3) 0.0400(18) Uani 1 1 d . . .
H24A H 0.6439 0.3258 1.1141 0.048 Uiso 1 1 calc R . .
C25 C 0.6873(6) 0.2463(6) 1.0591(2) 0.0429(16) Uani 1 1 d . . .
C26 C 0.6461(8) 0.1759(5) 1.0391(3) 0.047(2) Uani 1 1 d . . .
H26A H 0.6932 0.1541 1.0109 0.056 Uiso 1 1 calc R . .
C27 C 0.5383(8) 0.1360(4) 1.0588(3) 0.0418(19) Uani 1 1 d . . .
C28 C 0.4704(7) 0.1703(4) 1.0999(3) 0.0407(18) Uani 1 1 d . . .
H28A H 0.3960 0.1450 1.1141 0.049 Uiso 1 1 calc R . .
C29 C 0.8046(8) 0.2868(5) 1.0368(3) 0.055(2) Uani 1 1 d . . .
H29A H 0.8192 0.3353 1.0555 0.083 Uiso 1 1 calc R . .
H29B H 0.7891 0.2979 1.0000 0.083 Uiso 1 1 calc R . .
H29C H 0.8821 0.2538 1.0403 0.083 Uiso 1 1 calc R . .
C30 C 0.4977(9) 0.0608(5) 1.0374(3) 0.056(2) Uani 1 1 d . . .
H30A H 0.5569 0.0463 1.0090 0.085 Uiso 1 1 calc R . .
H30B H 0.4078 0.0645 1.0241 0.085 Uiso 1 1 calc R . .
H30C H 0.5015 0.0215 1.0646 0.085 Uiso 1 1 calc R . .
C31 C 0.0883(8) 0.3206(5) 1.2451(3) 0.059(2) Uani 1 1 d . . .
H31A H 0.1287 0.3351 1.2786 0.071 Uiso 1 1 calc R . .
H31B H 0.0620 0.3684 1.2268 0.071 Uiso 1 1 calc R . .
C32 C -0.0272(7) 0.2707(5) 1.2538(3) 0.049(2) Uani 1 1 d . . .
C33 C -0.0354(9) 0.2189(7) 1.2950(3) 0.077(3) Uani 1 1 d . . .
H33A H 0.0339 0.2167 1.3196 0.092 Uiso 1 1 calc R . .
C34 C -0.1420(10) 0.1708(7) 1.3007(4) 0.090(4) Uani 1 1 d . . .
H34A H -0.1438 0.1360 1.3291 0.108 Uiso 1 1 calc R . .
C35 C -0.2453(9) 0.1712(6) 1.2669(4) 0.072(3) Uani 1 1 d . . .
H35A H -0.3183 0.1379 1.2720 0.087 Uiso 1 1 calc R . .
C36 C -0.2411(8) 0.2201(5) 1.2261(3) 0.059(2) Uani 1 1 d . . .
H36A H -0.3113 0.2208 1.2018 0.071 Uiso 1 1 calc R . .
C37 C -0.1332(8) 0.2704(5) 1.2193(3) 0.057(3) Uani 1 1 d . . .
H37A H -0.1325 0.3047 1.1905 0.068 Uiso 1 1 calc R . .
C38 C 0.1421(8) 0.2882(4) 1.1194(3) 0.0450(19) Uani 1 1 d . . .
H38A H 0.1762 0.2547 1.0914 0.054 Uiso 1 1 calc R . .
H38B H 0.0458 0.2811 1.1212 0.054 Uiso 1 1 calc R . .
C39 C 0.1718(8) 0.3699(5) 1.1070(3) 0.048(2) Uani 1 1 d . . .
C40 C 0.0844(10) 0.4294(6) 1.1202(4) 0.063(3) Uani 1 1 d . . .
H40A H 0.0068 0.4172 1.1389 0.076 Uiso 1 1 calc R . .
C41 C 0.1088(11) 0.5062(6) 1.1063(4) 0.072(3) Uani 1 1 d . . .
H41A H 0.0470 0.5455 1.1144 0.087 Uiso 1 1 calc R . .
C42 C 0.2207(12) 0.5235(5) 1.0816(4) 0.070(3) Uani 1 1 d . . .
H42A H 0.2386 0.5757 1.0729 0.083 Uiso 1 1 calc R . .
C43 C 0.3095(10) 0.4680(6) 1.0687(3) 0.063(3) Uani 1 1 d . . .
H43A H 0.3881 0.4820 1.0513 0.075 Uiso 1 1 calc R . .
C44 C 0.2862(9) 0.3911(5) 1.0808(3) 0.053(2) Uani 1 1 d . . .
H44A H 0.3483 0.3528 1.0712 0.064 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
Zr1 0.0331(3) 0.0462(4) 0.0278(3) -0.0038(4) 0.0000(3) -0.0018(4)
O1 0.051(4) 0.066(4) 0.038(3) 0.002(3) -0.003(3) -0.017(3)
O2 0.045(3) 0.041(3) 0.038(3) -0.007(2) 0.006(2) -0.004(2)
N1 0.040(4) 0.057(4) 0.027(3) -0.001(3) -0.004(3) -0.009(3)
N2 0.033(3) 0.051(4) 0.029(3) -0.002(3) 0.001(3) -0.005(3)
N3 0.037(4) 0.046(4) 0.030(3) -0.007(3) 0.002(3) 0.005(3)
N4 0.034(3) 0.051(5) 0.029(3) -0.011(3) 0.003(2) 0.001(3)
C1 0.037(4) 0.055(5) 0.035(4) 0.005(4) 0.003(3) -0.011(4)
C2 0.055(5) 0.088(7) 0.043(5) -0.005(5) -0.003(4) -0.034(5)
C3 0.038(4) 0.041(5) 0.031(4) 0.006(3) 0.007(3) -0.005(4)
C4 0.052(5) 0.047(5) 0.038(4) 0.007(4) -0.010(4) -0.015(4)
C5 0.073(7) 0.068(6) 0.062(6) -0.008(5) -0.010(5) -0.018(5)
C6 0.076(8) 0.062(6) 0.056(6) -0.007(5) 0.000(5) -0.009(5)
C7 0.068(6) 0.075(7) 0.037(4) -0.008(4) -0.007(4) -0.008(5)
C8 0.036(4) 0.049(5) 0.028(4) 0.006(3) 0.003(3) 0.004(3)
C9 0.043(5) 0.067(5) 0.038(4) -0.003(4) 0.003(4) 0.007(4)
C10 0.054(6) 0.070(6) 0.044(5) 0.012(4) -0.004(4) 0.011(5)
C11 0.057(6) 0.068(6) 0.041(5) 0.005(4) -0.004(4) 0.018(5)
C12 0.053(5) 0.051(5) 0.044(5) -0.009(4) -0.005(4) 0.011(4)
C13 0.045(4) 0.046(5) 0.030(4) 0.004(3) -0.004(3) 0.006(4)
C14 0.080(8) 0.113(8) 0.055(5) 0.028(5) -0.009(6) 0.005(7)
C15 0.072(6) 0.060(6) 0.059(5) -0.010(4) -0.035(5) 0.004(4)
C16 0.040(4) 0.042(5) 0.042(4) -0.012(4) 0.005(3) -0.002(4)
C17 0.050(5) 0.046(5) 0.041(4) -0.008(4) 0.010(4) -0.010(4)
C18 0.031(4) 0.043(4) 0.027(4) -0.003(3) -0.004(3) -0.003(3)
C19 0.046(5) 0.051(5) 0.031(4) -0.009(3) -0.004(3) 0.006(4)
C20 0.069(6) 0.058(5) 0.028(4) -0.007(4) 0.001(4) 0.004(5)
C21 0.076(6) 0.049(5) 0.042(5) -0.013(4) 0.002(5) -0.008(4)
C22 0.053(5) 0.070(6) 0.045(5) -0.008(4) -0.012(4) -0.004(4)
C23 0.033(3) 0.058(5) 0.025(3) 0.001(4) 0.003(2) 0.008(4)
C24 0.042(4) 0.048(5) 0.029(4) -0.007(3) 0.003(3) 0.008(3)
C25 0.039(4) 0.062(5) 0.028(3) 0.002(5) 0.004(2) 0.009(5)
C26 0.055(5) 0.068(6) 0.018(3) -0.008(4) 0.006(3) 0.014(4)
C27 0.055(5) 0.050(5) 0.021(3) -0.002(3) 0.003(3) 0.018(4)
C28 0.041(4) 0.046(5) 0.035(4) -0.006(3) -0.001(3) 0.003(4)
C29 0.052(5) 0.069(6) 0.045(5) 0.007(4) 0.007(4) 0.008(4)
C30 0.079(7) 0.054(6) 0.036(4) -0.008(4) 0.003(4) 0.010(5)
C31 0.040(5) 0.081(7) 0.055(5) -0.036(5) 0.008(4) 0.000(5)
C32 0.031(4) 0.077(7) 0.039(4) -0.010(4) 0.001(3) 0.010(4)
C33 0.041(5) 0.146(10) 0.044(5) 0.035(5) 0.007(4) 0.009(5)
C34 0.057(6) 0.133(10) 0.079(7) 0.060(7) 0.023(6) 0.010(6)
C35 0.046(6) 0.086(7) 0.085(7) 0.019(6) 0.017(5) 0.001(5)
C36 0.033(5) 0.085(6) 0.060(5) -0.003(4) -0.010(4) -0.002(4)
C37 0.047(5) 0.081(8) 0.042(4) 0.011(4) -0.001(4) 0.020(4)
C38 0.046(5) 0.043(5) 0.046(4) 0.002(4) -0.010(4) -0.001(4)
C39 0.047(5) 0.055(6) 0.043(5) -0.001(4) -0.016(4) -0.009(4)
C40 0.062(7) 0.053(6) 0.074(6) -0.005(5) -0.012(5) -0.003(5)
C41 0.074(8) 0.049(6) 0.093(8) -0.017(5) -0.011(6) 0.003(5)
C42 0.088(8) 0.042(5) 0.078(7) 0.001(5) -0.021(6) -0.014(6)
C43 0.071(7) 0.069(7) 0.049(5) 0.006(5) -0.017(4) -0.030(5)
C44 0.062(6) 0.066(6) 0.032(4) -0.004(4) -0.016(4) -0.005(5)

_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
Zr1 N2 2.233(5) . y
Zr1 N3 2.244(6) . y
Zr1 N4 2.259(5) . y
Zr1 C38 2.276(7) . y
Zr1 C31 2.278(7) . y
Zr1 N1 2.319(6) . y
Zr1 C18 2.596(7) . y
Zr1 C3 2.613(7) . y
O1 C3 1.341(9) . y
O1 C2 1.447(9) . y
O2 C18 1.340(8) . y
O2 C17 1.484(8) . y
N1 C3 1.305(8) . y
N1 C1 1.451(9) . y
N2 C3 1.321(9) . y
N2 C8 1.421(8) . y
N3 C18 1.319(8) . y
N3 C16 1.479(9) . y
N4 C18 1.316(9) . y
N4 C23 1.416(8) . y
C1 C2 1.518(11) . ?
C1 C4 1.545(10) . ?
C1 H1A 1.0000 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 C6 1.507(13) . ?
C4 C7 1.525(11) . ?
C4 C5 1.525(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.370(10) . ?
C8 C9 1.397(10) . ?
C9 C10 1.391(10) . ?
C9 H9A 0.9500 . ?
C10 C11 1.394(12) . ?
C10 C14 1.509(12) . ?
C11 C12 1.415(12) . ?
C11 H11A 0.9500 . ?
C12 C13 1.384(10) . ?
C12 C15 1.514(11) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.537(10) . ?
C16 C19 1.538(10) . ?
C16 H16A 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.496(11) . ?
C19 C22 1.528(11) . ?
C19 C21 1.531(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.375(10) . ?
C23 C28 1.387(11) . ?
C24 C25 1.384(9) . ?
C24 H24A 0.9500 . ?
C25 C26 1.390(11) . ?
C25 C29 1.500(11) . ?
C26 C27 1.394(11) . ?
C26 H26A 0.9500 . ?
C27 C28 1.398(9) . ?
C27 C30 1.475(11) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.478(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.393(11) . ?
C32 C37 1.400(10) . ?
C33 C34 1.378(14) . ?
C33 H33A 0.9500 . ?
C34 C35 1.366(13) . ?
C34 H34A 0.9500 . ?
C35 C36 1.352(12) . ?
C35 H35A 0.9500 . ?
C36 C37 1.414(12) . ?
C36 H36A 0.9500 . ?
C37 H37A 0.9500 . ?
C38 C39 1.483(11) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C44 1.397(11) . ?
C39 C40 1.404(12) . ?
C40 C41 1.401(13) . ?
C40 H40A 0.9500 . ?
C41 C42 1.340(14) . ?
C41 H41A 0.9500 . ?
C42 C43 1.362(14) . ?
C42 H42A 0.9500 . ?
C43 C44 1.388(12) . ?
C43 H43A 0.9500 . ?
C44 H44A 0.9500 . ?

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
N2 Zr1 N3 111.2(2) . . y
N2 Zr1 N4 102.0(2) . . y
N3 Zr1 N4 59.6(2) . . y
N2 Zr1 C38 140.5(2) . . y
N3 Zr1 C38 107.6(3) . . y
N4 Zr1 C38 91.4(3) . . y
N2 Zr1 C31 99.6(3) . . y
N3 Zr1 C31 79.2(3) . . y
N4 Zr1 C31 138.0(3) . . y
C38 Zr1 C31 94.2(3) . . y
N2 Zr1 N1 59.3(2) . . y
N3 Zr1 N1 168.8(2) . . y
N4 Zr1 N1 114.6(2) . . y
C38 Zr1 N1 81.3(2) . . ?
C31 Zr1 N1 107.4(3) . . ?
N2 Zr1 C18 115.9(2) . . y
N3 Zr1 C18 30.5(2) . . y
N4 Zr1 C18 30.5(2) . . y
C38 Zr1 C18 94.3(2) . . y
C31 Zr1 C18 107.6(3) . . y
N1 Zr1 C18 145.0(2) . . y
N2 Zr1 C3 30.3(2) . . ?
N3 Zr1 C3 141.4(2) . . ?
N4 Zr1 C3 116.6(2) . . ?
C38 Zr1 C3 110.9(3) . . ?
C31 Zr1 C3 100.0(3) . . ?
N1 Zr1 C3 29.9(2) . . y
C18 Zr1 C3 140.9(2) . . ?
C3 O1 C2 105.6(6) . . ?
C18 O2 C17 105.2(5) . . ?
C3 N1 C1 109.5(6) . . ?
C3 N1 Zr1 87.6(4) . . ?
C1 N1 Zr1 150.4(5) . . ?
C3 N2 C8 128.2(6) . . ?
C3 N2 Zr1 91.0(4) . . ?
C8 N2 Zr1 136.4(5) . . ?
C18 N3 C16 107.5(6) . . ?
C18 N3 Zr1 89.7(4) . . ?
C16 N3 Zr1 151.5(5) . . ?
C18 N4 C23 127.2(6) . . ?
C18 N4 Zr1 89.1(4) . . ?
C23 N4 Zr1 136.7(4) . . ?
N1 C1 C2 102.0(6) . . ?
N1 C1 C4 114.3(6) . . ?
C2 C1 C4 114.2(7) . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
C4 C1 H1A 108.7 . . ?
O1 C2 C1 106.3(6) . . ?
O1 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 N2 118.2(7) . . ?
N1 C3 O1 115.5(7) . . ?
N2 C3 O1 126.1(6) . . ?
N1 C3 Zr1 62.4(4) . . ?
N2 C3 Zr1 58.7(4) . . ?
O1 C3 Zr1 159.8(5) . . ?
C6 C4 C7 106.6(8) . . ?
C6 C4 C5 110.2(7) . . ?
C7 C4 C5 107.8(7) . . ?
C6 C4 C1 112.4(7) . . ?
C7 C4 C1 110.2(6) . . ?
C5 C4 C1 109.5(7) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 C8 C9 119.6(7) . . ?
C13 C8 N2 115.8(6) . . ?
C9 C8 N2 124.6(7) . . ?
C10 C9 C8 120.6(8) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 C14 120.4(9) . . ?
C11 C10 C14 120.3(8) . . ?
C10 C11 C12 120.3(7) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 118.5(8) . . ?
C13 C12 C15 120.9(8) . . ?
C11 C12 C15 120.6(7) . . ?
C8 C13 C12 121.8(7) . . ?
C8 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N3 C16 C17 102.4(5) . . ?
N3 C16 C19 112.9(6) . . ?
C17 C16 C19 115.7(6) . . ?
N3 C16 H16A 108.5 . . ?
C17 C16 H16A 108.5 . . ?
C19 C16 H16A 108.5 . . ?
O2 C17 C16 103.9(5) . . ?
O2 C17 H17A 111.0 . . ?
C16 C17 H17A 111.0 . . ?
O2 C17 H17B 111.0 . . ?
C16 C17 H17B 111.0 . . ?
H17A C17 H17B 109.0 . . ?
N4 C18 N3 116.2(6) . . ?
N4 C18 O2 126.8(6) . . ?
N3 C18 O2 116.8(6) . . ?
N4 C18 Zr1 60.5(4) . . ?
N3 C18 Zr1 59.8(4) . . ?
O2 C18 Zr1 156.4(5) . . ?
C20 C19 C22 109.3(7) . . ?
C20 C19 C21 110.8(6) . . ?
C22 C19 C21 109.3(7) . . ?
C20 C19 C16 109.3(6) . . ?
C22 C19 C16 110.0(6) . . ?
C21 C19 C16 108.2(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 119.6(6) . . ?
C24 C23 N4 124.1(7) . . ?
C28 C23 N4 116.2(6) . . ?
C23 C24 C25 121.4(7) . . ?
C23 C24 H24A 119.3 . . ?
C25 C24 H24A 119.3 . . ?
C24 C25 C26 118.0(7) . . ?
C24 C25 C29 121.3(8) . . ?
C26 C25 C29 120.7(7) . . ?
C25 C26 C27 122.6(6) . . ?
C25 C26 H26A 118.7 . . ?
C27 C26 H26A 118.7 . . ?
C26 C27 C28 117.0(7) . . ?
C26 C27 C30 121.5(7) . . ?
C28 C27 C30 121.5(8) . . ?
C23 C28 C27 121.3(7) . . ?
C23 C28 H28A 119.3 . . ?
C27 C28 H28A 119.3 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Zr1 107.4(5) . . ?
C32 C31 H31A 110.2 . . ?
Zr1 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
Zr1 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
C33 C32 C37 115.9(8) . . ?
C33 C32 C31 122.7(7) . . ?
C37 C32 C31 121.4(8) . . ?
C34 C33 C32 121.2(9) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C33 122.4(9) . . ?
C35 C34 H34A 118.8 . . ?
C33 C34 H34A 118.8 . . ?
C36 C35 C34 118.4(9) . . ?
C36 C35 H35A 120.8 . . ?
C34 C35 H35A 120.8 . . ?
C35 C36 C37 120.5(8) . . ?
C35 C36 H36A 119.8 . . ?
C37 C36 H36A 119.8 . . ?
C32 C37 C36 121.6(8) . . ?
C32 C37 H37A 119.2 . . ?
C36 C37 H37A 119.2 . . ?
C39 C38 Zr1 111.4(5) . . ?
C39 C38 H38A 109.4 . . ?
Zr1 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
Zr1 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C44 C39 C40 117.0(8) . . ?
C44 C39 C38 121.7(8) . . ?
C40 C39 C38 121.3(8) . . ?
C41 C40 C39 121.5(10) . . ?
C41 C40 H40A 119.2 . . ?
C39 C40 H40A 119.2 . . ?
C42 C41 C40 119.0(10) . . ?
C42 C41 H41A 120.5 . . ?
C40 C41 H41A 120.5 . . ?
C41 C42 C43 121.6(9) . . ?
C41 C42 H42A 119.2 . . ?
C43 C42 H42A 119.2 . . ?
C42 C43 C44 120.6(9) . . ?
C42 C43 H43A 119.7 . . ?
C44 C43 H43A 119.7 . . ?
C43 C44 C39 120.2(9) . . ?
C43 C44 H44A 119.9 . . ?
C39 C44 H44A 119.9 . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.113
#===END

data_ijm338m_[Ru(eta-p-iPrMeC6H4)L3Cl]
_database_code_depnum_ccdc_archive 'CCDC 246170'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H27 Cl N2 O Ru'
_chemical_formula_weight         459.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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)/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                   10.2335(6)
_cell_length_b                   15.6579(9)
_cell_length_c                   12.9042(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.5710(10)
_cell_angle_gamma                90.00
_cell_volume                     2032.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    3390
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Needle
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.491667
_exptl_absorpt_correction_T_max  0.927998
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
The temperature of the crystal was controlled using the Oxford Cryosystem
Cryostream Cooler (Cosier & Glazer, 1986).
The data collection nominally covered over a hemisphere of reciprocal
space, by a combination of three sets of exposures with
different \f angles for the crystal; each 10 s exposure covered 0.3\% in \w.
The crystal-to-detector distance was 5.0 cm. Coverage of the unique set
is over 97% complete to at least 26\% in \q.
Crystal decay was found to be negligible by by repeating the initial frames at
data collection and analyzing the duplicate reflections.

Hydrogen atoms were added at calculated positions and refined using a
riding model. Anisotropic displacement parameters were used for all non-H atoms
H-atoms were given isotropic displacement parameter equal to 1.2 (or 1.5 for me
atoms) times the equivalent isotropic displacement parameter of the atom
to which they are attached.
;

_diffrn_ambient_temperature      180(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  'Siemens SMART diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        nil
_diffrn_reflns_number            10126
_diffrn_reflns_av_R_equivalents  0.1540
_diffrn_reflns_av_sigmaI/netI    0.1280
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3544
_reflns_number_gt                2442
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Siemens, 1994)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'

_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^)+(0.0212P)^2^+30.6829P] 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         3544
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0942
_refine_ls_wR_factor_ref         0.1947
_refine_ls_wR_factor_gt          0.1697
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.131
_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
Ru1 Ru 0.89323(8) 0.12349(5) 0.75986(7) 0.0227(3) Uani 1 1 d . . .
Cl1 Cl 0.7891(3) 0.25793(17) 0.7021(2) 0.0373(7) Uani 1 1 d . . .
O1 O 0.9830(8) 0.1543(5) 0.4851(6) 0.0358(19) Uani 1 1 d . . .
N1 N 0.8686(9) 0.0899(6) 0.5992(7) 0.028(2) Uani 1 1 d . . .
N2 N 1.0427(8) 0.1649(6) 0.6726(7) 0.026(2) Uani 1 1 d . . .
C1 C 0.7832(12) 0.0773(7) 0.4950(9) 0.036(3) Uani 1 1 d . . .
C2 C 0.8805(12) 0.1002(8) 0.4208(9) 0.038(3) Uani 1 1 d . . .
H2A H 0.9208 0.0480 0.3969 0.045 Uiso 1 1 calc R . .
H2B H 0.8342 0.1317 0.3583 0.045 Uiso 1 1 calc R . .
C3 C 0.9705(10) 0.1361(7) 0.5865(8) 0.026(2) Uani 1 1 d . . .
C4 C 0.6624(11) 0.1378(8) 0.4814(10) 0.041(3) Uani 1 1 d . . .
H4A H 0.6930 0.1972 0.4828 0.061 Uiso 1 1 calc R . .
H4B H 0.6133 0.1285 0.5388 0.061 Uiso 1 1 calc R . .
H4C H 0.6040 0.1262 0.4137 0.061 Uiso 1 1 calc R . .
C5 C 0.7349(14) -0.0156(9) 0.4816(11) 0.053(4) Uani 1 1 d . . .
H5A H 0.8116 -0.0538 0.4857 0.080 Uiso 1 1 calc R . .
H5B H 0.6765 -0.0223 0.4128 0.080 Uiso 1 1 calc R . .
H5C H 0.6857 -0.0301 0.5376 0.080 Uiso 1 1 calc R . .
C6 C 1.1573(10) 0.2162(7) 0.6879(9) 0.026(2) Uani 1 1 d . . .
C7 C 1.1986(11) 0.2557(7) 0.7830(9) 0.029(3) Uani 1 1 d . . .
H7A H 1.1451 0.2510 0.8356 0.035 Uiso 1 1 calc R . .
C8 C 1.3162(12) 0.3027(7) 0.8051(10) 0.038(3) Uani 1 1 d . . .
H8A H 1.3428 0.3289 0.8721 0.046 Uiso 1 1 calc R . .
C9 C 1.3941(13) 0.3104(9) 0.7282(12) 0.052(4) Uani 1 1 d . . .
H9A H 1.4767 0.3397 0.7433 0.062 Uiso 1 1 calc R . .
C10 C 1.3510(12) 0.2755(8) 0.6300(10) 0.038(3) Uani 1 1 d . . .
H10I H 1.4013 0.2841 0.5759 0.045 Uiso 1 1 calc R . .
C11 C 1.2335(12) 0.2275(8) 0.6093(10) 0.036(3) Uani 1 1 d . . .
H11A H 1.2055 0.2025 0.5417 0.043 Uiso 1 1 calc R . .
C101 C 1.1683(12) 0.0232(9) 0.8748(10) 0.044(3) Uani 1 1 d . . .
H10J H 1.2217 0.0391 0.9431 0.065 Uiso 1 1 calc R . .
H10K H 1.2001 0.0546 0.8186 0.065 Uiso 1 1 calc R . .
H10L H 1.1767 -0.0383 0.8635 0.065 Uiso 1 1 calc R . .
C102 C 1.0256(10) 0.0450(7) 0.8736(8) 0.028(3) Uani 1 1 d . . .
C103 C 0.9195(11) -0.0064(7) 0.8201(8) 0.031(3) Uani 1 1 d . . .
H10D H 0.9406 -0.0522 0.7718 0.037 Uiso 1 1 calc R . .
C104 C 0.7859(11) 0.0169(7) 0.8147(9) 0.028(3) Uani 1 1 d . . .
H10H H 0.7163 -0.0130 0.7628 0.033 Uiso 1 1 calc R . .
C105 C 0.7505(10) 0.0936(7) 0.8628(9) 0.028(3) Uani 1 1 d . . .
C106 C 0.8571(11) 0.1435(7) 0.9194(8) 0.028(3) Uani 1 1 d . . .
H10C H 0.8379 0.2026 0.9417 0.034 Uiso 1 1 calc R . .
C107 C 0.9892(10) 0.1189(8) 0.9250(8) 0.029(2) Uani 1 1 d . . .
H10A H 1.0600 0.1620 0.9503 0.034 Uiso 1 1 calc R . .
C108 C 0.6089(10) 0.1257(8) 0.8529(8) 0.030(2) Uani 1 1 d . . .
H10B H 0.6083 0.1882 0.8367 0.037 Uiso 1 1 calc R . .
C109 C 0.5107(11) 0.0816(9) 0.7657(10) 0.045(3) Uani 1 1 d . . .
H10E H 0.5464 0.0819 0.7002 0.068 Uiso 1 1 calc R . .
H10F H 0.4257 0.1121 0.7546 0.068 Uiso 1 1 calc R . .
H10G H 0.4971 0.0225 0.7863 0.068 Uiso 1 1 calc R . .
C110 C 0.5635(12) 0.1143(9) 0.9568(10) 0.045(3) Uani 1 1 d . . .
H11B H 0.6264 0.1425 1.0127 0.068 Uiso 1 1 calc R . .
H11C H 0.5593 0.0533 0.9726 0.068 Uiso 1 1 calc R . .
H11D H 0.4751 0.1397 0.9525 0.068 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 0.0220(4) 0.0212(4) 0.0257(4) 0.0011(4) 0.0065(3) -0.0016(4)
Cl1 0.0508(19) 0.0215(14) 0.0394(17) 0.0001(13) 0.0074(14) 0.0090(13)
O1 0.045(5) 0.038(5) 0.024(4) 0.007(4) 0.006(4) -0.002(4)
N1 0.026(5) 0.034(5) 0.024(5) 0.008(4) 0.007(4) -0.001(4)
N2 0.022(5) 0.030(5) 0.025(5) 0.005(4) 0.004(4) 0.006(4)
C1 0.043(7) 0.023(6) 0.039(7) -0.004(5) 0.001(6) -0.002(5)
C2 0.037(7) 0.045(8) 0.029(6) -0.004(6) -0.001(5) 0.008(6)
C3 0.025(6) 0.031(6) 0.022(5) 0.002(5) 0.008(4) 0.007(5)
C4 0.022(6) 0.052(9) 0.048(7) 0.008(6) 0.003(5) 0.005(6)
C5 0.055(9) 0.044(8) 0.057(9) 0.002(7) -0.001(7) -0.009(7)
C6 0.019(6) 0.026(6) 0.034(6) 0.007(5) 0.012(5) 0.000(4)
C7 0.031(6) 0.025(6) 0.033(6) 0.005(5) 0.006(5) -0.003(5)
C8 0.039(7) 0.026(6) 0.050(8) -0.013(6) 0.008(6) -0.015(5)
C9 0.033(7) 0.049(8) 0.074(10) 0.010(8) 0.012(7) -0.008(6)
C10 0.032(7) 0.040(7) 0.045(8) 0.011(6) 0.017(6) -0.006(6)
C11 0.037(7) 0.036(7) 0.040(7) 0.014(6) 0.018(6) 0.011(5)
C101 0.035(7) 0.053(8) 0.042(7) 0.007(6) 0.004(6) 0.013(6)
C102 0.024(6) 0.039(7) 0.024(6) 0.012(5) 0.008(5) 0.002(5)
C103 0.037(7) 0.034(6) 0.024(6) 0.008(5) 0.013(5) 0.001(5)
C104 0.028(6) 0.021(6) 0.036(6) 0.003(5) 0.007(5) 0.000(5)
C105 0.021(6) 0.028(6) 0.036(6) 0.004(5) 0.008(5) 0.003(4)
C106 0.038(7) 0.025(6) 0.022(5) 0.003(5) 0.009(5) -0.005(5)
C107 0.015(5) 0.038(6) 0.031(6) 0.000(6) 0.002(4) -0.019(5)
C108 0.024(6) 0.027(6) 0.041(6) 0.006(6) 0.008(5) 0.000(5)
C109 0.017(6) 0.054(9) 0.065(9) 0.003(7) 0.008(6) 0.007(5)
C110 0.027(6) 0.050(8) 0.063(8) 0.004(7) 0.017(6) -0.002(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 N1 2.108(9) . y
Ru1 N2 2.159(9) . y
Ru1 C103 2.176(11) . y
Ru1 C107 2.177(10) . y
Ru1 C106 2.180(10) . y
Ru1 C102 2.185(11) . y
Ru1 C104 2.186(11) . y
Ru1 C105 2.197(11) . y
Ru1 Cl1 2.415(3) . y
Ru1 C3 2.514(10) . y
O1 C3 1.368(12) . y
O1 C2 1.479(14) . y
N1 C3 1.304(13) . y
N1 C1 1.476(14) . y
N2 C3 1.297(13) . y
N2 C6 1.405(13) . y
C1 C5 1.536(17) . ?
C1 C4 1.542(16) . ?
C1 C2 1.545(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.370(15) . ?
C6 C11 1.399(14) . ?
C7 C8 1.395(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.387(17) . ?
C8 H8A 0.9500 . ?
C9 C10 1.376(18) . ?
C9 H9A 0.9500 . ?
C10 C11 1.403(16) . ?
C10 H10I 0.9500 . ?
C11 H11A 0.9500 . ?
C101 C102 1.497(15) . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
C102 C107 1.417(16) . ?
C102 C103 1.423(15) . ?
C103 C104 1.404(15) . ?
C103 H10D 1.0000 . ?
C104 C105 1.429(15) . ?
C104 H10H 1.0000 . ?
C105 C106 1.429(15) . ?
C105 C108 1.517(14) . ?
C106 C107 1.395(15) . ?
C106 H10C 1.0000 . ?
C107 H10A 1.0000 . ?
C108 C110 1.509(15) . ?
C108 C109 1.529(16) . ?
C108 H10B 1.0000 . ?
C109 H10E 0.9800 . ?
C109 H10F 0.9800 . ?
C109 H10G 0.9800 . ?
C110 H11B 0.9800 . ?
C110 H11C 0.9800 . ?
C110 H11D 0.9800 . ?

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
N1 Ru1 N2 62.0(3) . . y
N1 Ru1 C103 95.9(4) . . y
N2 Ru1 C103 114.5(4) . . y
N1 Ru1 C107 154.8(4) . . y
N2 Ru1 C107 106.5(3) . . y
C103 Ru1 C107 67.4(4) . . ?
N1 Ru1 C106 162.5(4) . . ?
N2 Ru1 C106 135.1(4) . . ?
C103 Ru1 C106 80.1(4) . . ?
C107 Ru1 C106 37.3(4) . . ?
N1 Ru1 C102 117.9(4) . . ?
N2 Ru1 C102 96.2(4) . . ?
C103 Ru1 C102 38.1(4) . . ?
C107 Ru1 C102 37.9(4) . . ?
C106 Ru1 C102 68.8(4) . . ?
N1 Ru1 C104 98.7(4) . . ?
N2 Ru1 C104 147.6(4) . . ?
C103 Ru1 C104 37.6(4) . . ?
C107 Ru1 C104 79.7(4) . . ?
C106 Ru1 C104 67.8(4) . . ?
C102 Ru1 C104 68.8(4) . . ?
N1 Ru1 C105 124.6(4) . . ?
N2 Ru1 C105 173.0(4) . . ?
C103 Ru1 C105 68.7(4) . . ?
C107 Ru1 C105 68.4(4) . . ?
C106 Ru1 C105 38.1(4) . . ?
C102 Ru1 C105 82.7(4) . . ?
C104 Ru1 C105 38.0(4) . . ?
N1 Ru1 Cl1 87.0(3) . . y
N2 Ru1 Cl1 83.8(2) . . y
C103 Ru1 Cl1 160.7(3) . . ?
C107 Ru1 Cl1 115.2(3) . . ?
C106 Ru1 Cl1 91.4(3) . . ?
C102 Ru1 Cl1 151.9(3) . . ?
C104 Ru1 Cl1 123.1(3) . . ?
C105 Ru1 Cl1 93.9(3) . . ?
N1 Ru1 C3 31.2(3) . . y
N2 Ru1 C3 31.1(3) . . y
C103 Ru1 C3 110.7(4) . . ?
C107 Ru1 C3 135.6(3) . . ?
C106 Ru1 C3 164.7(4) . . ?
C102 Ru1 C3 112.6(4) . . ?
C104 Ru1 C3 127.4(4) . . ?
C105 Ru1 C3 155.1(4) . . ?
Cl1 Ru1 C3 81.4(3) . . y
C3 O1 C2 103.7(8) . . ?
C3 N1 C1 108.2(9) . . ?
C3 N1 Ru1 91.8(7) . . ?
C1 N1 Ru1 150.8(7) . . ?
C3 N2 C6 130.4(9) . . ?
C3 N2 Ru1 89.7(6) . . ?
C6 N2 Ru1 138.7(7) . . ?
N1 C1 C5 110.7(10) . . ?
N1 C1 C4 110.5(9) . . ?
C5 C1 C4 109.5(10) . . ?
N1 C1 C2 101.1(9) . . ?
C5 C1 C2 112.4(10) . . ?
C4 C1 C2 112.4(10) . . ?
O1 C2 C1 104.9(8) . . ?
O1 C2 H2A 110.8 . . ?
C1 C2 H2A 110.8 . . ?
O1 C2 H2B 110.8 . . ?
C1 C2 H2B 110.8 . . ?
H2A C2 H2B 108.8 . . ?
N2 C3 N1 115.3(9) . . ?
N2 C3 O1 127.5(10) . . ?
N1 C3 O1 116.9(9) . . ?
N2 C3 Ru1 59.2(5) . . ?
N1 C3 Ru1 57.0(5) . . ?
O1 C3 Ru1 165.4(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C11 118.1(10) . . ?
C7 C6 N2 119.7(9) . . ?
C11 C6 N2 122.1(10) . . ?
C6 C7 C8 122.3(11) . . ?
C6 C7 H7A 118.9 . . ?
C8 C7 H7A 118.9 . . ?
C9 C8 C7 119.1(12) . . ?
C9 C8 H8A 120.4 . . ?
C7 C8 H8A 120.4 . . ?
C10 C9 C8 119.7(12) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 120.5(11) . . ?
C9 C10 H10I 119.8 . . ?
C11 C10 H10I 119.8 . . ?
C6 C11 C10 120.1(12) . . ?
C6 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C102 C101 H10J 109.5 . . ?
C102 C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
C102 C101 H10L 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
C107 C102 C103 116.5(10) . . ?
C107 C102 C101 121.4(10) . . ?
C103 C102 C101 122.2(11) . . ?
C107 C102 Ru1 70.8(6) . . ?
C103 C102 Ru1 70.6(6) . . ?
C101 C102 Ru1 128.2(8) . . ?
C104 C103 C102 121.8(11) . . ?
C104 C103 Ru1 71.6(6) . . ?
C102 C103 Ru1 71.3(6) . . ?
C104 C103 H10D 118.4 . . ?
C102 C103 H10D 118.4 . . ?
Ru1 C103 H10D 118.4 . . ?
C103 C104 C105 121.2(10) . . ?
C103 C104 Ru1 70.8(6) . . ?
C105 C104 Ru1 71.4(6) . . ?
C103 C104 H10H 118.6 . . ?
C105 C104 H10H 118.6 . . ?
Ru1 C104 H10H 118.6 . . ?
C106 C105 C104 116.8(10) . . ?
C106 C105 C108 119.3(10) . . ?
C104 C105 C108 123.8(10) . . ?
C106 C105 Ru1 70.3(6) . . ?
C104 C105 Ru1 70.6(6) . . ?
C108 C105 Ru1 127.5(8) . . ?
C107 C106 C105 121.1(10) . . ?
C107 C106 Ru1 71.2(6) . . ?
C105 C106 Ru1 71.6(6) . . ?
C107 C106 H10C 118.8 . . ?
C105 C106 H10C 118.8 . . ?
Ru1 C106 H10C 118.8 . . ?
C106 C107 C102 122.5(9) . . ?
C106 C107 Ru1 71.4(6) . . ?
C102 C107 Ru1 71.3(6) . . ?
C106 C107 H10A 117.9 . . ?
C102 C107 H10A 117.9 . . ?
Ru1 C107 H10A 117.9 . . ?
C110 C108 C105 109.3(9) . . ?
C110 C108 C109 109.4(10) . . ?
C105 C108 C109 113.6(10) . . ?
C110 C108 H10B 108.1 . . ?
C105 C108 H10B 108.1 . . ?
C109 C108 H10B 108.1 . . ?
C108 C109 H10E 109.5 . . ?
C108 C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C108 C109 H10G 109.5 . . ?
H10E C109 H10G 109.5 . . ?
H10F C109 H10G 109.5 . . ?
C108 C110 H11B 109.5 . . ?
C108 C110 H11C 109.5 . . ?
H11B C110 H11C 109.5 . . ?
C108 C110 H11D 109.5 . . ?
H11B C110 H11D 109.5 . . ?
H11C C110 H11D 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.321
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.168