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


data_global
_publ_contact_author_email       meunierp@mail.u-bourgogne.fr

_publ_contact_author_name        'Prof Philippe Meunier'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
LSEO
Universite de Bourgogne
6 boulevard Gabriel
Dijon
21000
FRANCE
;

_publ_contact_author_fax         '33 (0)3 80 39 61 00'

_publ_section_title              
;
Isolation, Dynamic NMR Study and X-ray characterisation of a
bis zwiterionic sulfonium Zircomocene-ate dimer
;

#==============================================================================
_publ_section_references         
;
Altomare, A., Cascarano, G., Giacovazzo, G., Guagliardi, A., Burla,
M.C., Polidori, G. and Camalli, M. (1994)., SIR92 program for automatic
solution of crystal structures by direct methods. J. Appl. Cryst. 27, 435.

DIFABS - N. Walker and  D. Stuart, Acta Crystallogr.,
Sect A 1983, 39, 158-166.

Farrugia, L. J., ORTEP3 for Windows,
J. Appl. Crystallogr. 1997, 30, 565.

Sheldrick, G. M. (1997). SHELXL97. Program for the refinement
of Crystal Structures. University of Gottingen, Germany.

Stoe, IPDS Manual. Version 2.75. Stoe & Cie,
Darmstadt,1996, Germany.

Stoe, X-RED, Data Reduction for STADI4 and IPDS,
Revision 1.08. Stoe & Cie, Darmstadt, 1996, Germany.

WINGX L.J. Farrugia, J. Appl. Cryst., 1999, 32, 837-838.
;

loop_
_publ_author_name
'Philippe Meunier'
'Bruno Donnadieu'
'Esteban Ortega'
'Nadine Pirio'
#*********************************************************************

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 215636'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 P S Zr'
_chemical_formula_weight         553.78

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           monoclinic
_symmetry_space_group_name_H-M   ' P 21/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                   15.724(2)
_cell_length_b                   10.3050(6)
_cell_length_c                   15.826(2)
_cell_angle_alpha                90.0
_cell_angle_beta                 98.21(1)
_cell_angle_gamma                90.0
_cell_volume                     2538.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    160(2)
_cell_measurement_reflns_used    8000
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      26.0

_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136
_exptl_absorpt_coefficient_mu    0.597
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_correction_T_min  0.457
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
The data were collected on a Stoe Imaging Plate Diffraction
System (IPDS). The crystal-to-detector distance was 70 mm. 154 frames
(4 min per frame) were obtained with 0 < \f < 200.2\% and with the crystals
rotated through 1.3\% in \f. Coverage of the unique set was over 99.2%
complete to at least 26.07\%. Crystal decay was monitored by measuring 200
reflexions per frame.
;

_diffrn_ambient_temperature      160(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       'Stoe IPDS'
_diffrn_measurement_method       \f
_diffrn_standards_number         200
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  3
_diffrn_standards_decay_%        0.1
_diffrn_reflns_number            19651
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         26.07
_reflns_number_total             4985
_reflns_number_gt                4014
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Stoe IPDS software (Stoe, 1996)'
_computing_data_reduction        'XRED (Stoe, 1.08, 1996)'
_computing_cell_refinement       'Stoe IPDS software (Stoe, 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'
_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^)+(0.0519P)^2^+0.3535P] 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         4985
_refine_ls_number_parameters     315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0823
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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 0.572833(14) 0.15605(2) 0.085682(15) 0.02805(9) Uani 1 1 d . . .
S1 S 0.57758(4) -0.03402(7) -0.01903(6) 0.0477(2) Uani 1 1 d . . .
P1 P 0.80680(4) 0.21146(7) 0.13027(4) 0.03643(16) Uani 1 1 d . . .
C1 C 0.71988(16) 0.1100(3) 0.07247(16) 0.0343(5) Uani 1 1 d . . .
C2 C 0.74451(18) 0.0018(3) 0.03515(18) 0.0415(6) Uani 1 1 d . . .
C3 C 0.68619(18) -0.0976(3) -0.0128(2) 0.0426(6) Uani 1 1 d . . .
C4 C 0.70900(16) -0.1218(3) -0.1008(2) 0.0432(7) Uani 1 1 d . . .
C5 C 0.7264(2) -0.2458(4) -0.1263(3) 0.0599(9) Uani 1 1 d . . .
H5 H 0.7241 -0.3152 -0.0891 0.072 Uiso 1 1 calc R . .
C6 C 0.7477(2) -0.2674(5) -0.2083(3) 0.0847(16) Uani 1 1 d . . .
H6 H 0.7589 -0.3509 -0.2260 0.102 Uiso 1 1 calc R . .
C7 C 0.7517(3) -0.1621(5) -0.2628(3) 0.0782(14) Uani 1 1 d . . .
H7 H 0.7652 -0.1754 -0.3175 0.094 Uiso 1 1 calc R . .
C8 C 0.7359(2) -0.0401(5) -0.2363(2) 0.0627(10) Uani 1 1 d . . .
H8 H 0.7394 0.0299 -0.2727 0.075 Uiso 1 1 calc R . .
C9 C 0.71488(18) -0.0197(3) -0.1561(2) 0.0475(7) Uani 1 1 d . . .
H9 H 0.7044 0.0643 -0.1387 0.057 Uiso 1 1 calc R . .
C10 C 0.64914(19) 0.0953(4) 0.23196(17) 0.0473(7) Uani 1 1 d . . .
H10 H 0.7087 0.0875 0.2387 0.057 Uiso 1 1 calc R . .
C11 C 0.6005(4) 0.2099(4) 0.24111(19) 0.0809(15) Uani 1 1 d . . .
H11 H 0.6220 0.2922 0.2558 0.097 Uiso 1 1 calc R . .
C12 C 0.5141(3) 0.1738(6) 0.2235(3) 0.0882(18) Uani 1 1 d . . .
H12 H 0.4673 0.2292 0.2229 0.106 Uiso 1 1 calc R . .
C13 C 0.5099(2) 0.0499(6) 0.2080(3) 0.0843(17) Uani 1 1 d . . .
H13 H 0.4591 0.0030 0.1964 0.101 Uiso 1 1 calc R . .
C14 C 0.5894(2) -0.0018(3) 0.2111(2) 0.0514(8) Uani 1 1 d . . .
H14 H 0.6017 -0.0882 0.2009 0.062 Uiso 1 1 calc R . .
C15 C 0.60270(19) 0.3224(3) -0.02448(18) 0.0421(6) Uani 1 1 d . . .
H15 H 0.6416 0.3020 -0.0615 0.051 Uiso 1 1 calc R . .
C16 C 0.62233(18) 0.3818(3) 0.05515(19) 0.0402(6) Uani 1 1 d . . .
H16 H 0.6768 0.4062 0.0811 0.048 Uiso 1 1 calc R . .
C17 C 0.5457(2) 0.3982(3) 0.08902(18) 0.0425(6) Uani 1 1 d . . .
H17 H 0.5398 0.4383 0.1405 0.051 Uiso 1 1 calc R . .
C18 C 0.47981(18) 0.3439(3) 0.0319(2) 0.0433(7) Uani 1 1 d . . .
H18 H 0.4223 0.3381 0.0392 0.052 Uiso 1 1 calc R . .
C19 C 0.5158(2) 0.2996(3) -0.03857(18) 0.0442(7) Uani 1 1 d . . .
H19 H 0.4859 0.2609 -0.0870 0.053 Uiso 1 1 calc R . .
C111 C 0.90321(17) 0.1068(3) 0.14186(17) 0.0392(6) Uani 1 1 d . . .
C112 C 0.9042(2) -0.0015(4) 0.1936(2) 0.0552(8) Uani 1 1 d . . .
H112 H 0.8560 -0.0194 0.2196 0.066 Uiso 1 1 calc R . .
C113 C 0.9739(2) -0.0841(4) 0.2083(2) 0.0608(9) Uani 1 1 d . . .
H113 H 0.9719 -0.1574 0.2422 0.073 Uiso 1 1 calc R . .
C114 C 1.0465(2) -0.0566(4) 0.1722(2) 0.0585(9) Uani 1 1 d . . .
H114 H 1.0942 -0.1108 0.1815 0.070 Uiso 1 1 calc R . .
C115 C 1.0475(2) 0.0516(4) 0.1224(2) 0.0642(10) Uani 1 1 d . . .
H115 H 1.0967 0.0710 0.0985 0.077 Uiso 1 1 calc R . .
C116 C 0.97695(18) 0.1330(3) 0.1067(2) 0.0500(7) Uani 1 1 d . . .
H116 H 0.9792 0.2057 0.0722 0.060 Uiso 1 1 calc R . .
C121 C 0.83432(17) 0.3265(3) 0.04985(19) 0.0405(6) Uani 1 1 d . . .
C122 C 0.83202(19) 0.2952(3) -0.0362(2) 0.0480(7) Uani 1 1 d . . .
H122 H 0.8129 0.2136 -0.0556 0.058 Uiso 1 1 calc R . .
C123 C 0.8578(2) 0.3838(4) -0.0932(2) 0.0588(9) Uani 1 1 d . . .
H123 H 0.8563 0.3617 -0.1503 0.071 Uiso 1 1 calc R . .
C124 C 0.8858(2) 0.5052(4) -0.0646(3) 0.0645(10) Uani 1 1 d . . .
H124 H 0.9030 0.5650 -0.1028 0.077 Uiso 1 1 calc R . .
C125 C 0.8885(2) 0.5383(4) 0.0197(3) 0.0615(9) Uani 1 1 d . . .
H125 H 0.9074 0.6204 0.0383 0.074 Uiso 1 1 calc R . .
C126 C 0.86315(19) 0.4496(3) 0.0772(2) 0.0511(7) Uani 1 1 d . . .
H126 H 0.8654 0.4724 0.1343 0.061 Uiso 1 1 calc R . .
H2 H 0.806(2) -0.018(3) 0.033(2) 0.048(8) Uiso 1 1 d . . .
H3 H 0.685(2) -0.183(4) 0.019(2) 0.050(9) Uiso 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
Zr1 0.02984(13) 0.02497(13) 0.03084(13) 0.00280(10) 0.00950(8) 0.00264(9)
S1 0.0303(3) 0.0380(4) 0.0788(5) -0.0225(4) 0.0211(3) -0.0050(3)
P1 0.0315(3) 0.0407(4) 0.0379(4) -0.0002(3) 0.0075(3) -0.0007(3)
C1 0.0315(12) 0.0363(13) 0.0361(13) 0.0020(11) 0.0078(10) 0.0000(10)
C2 0.0341(14) 0.0432(16) 0.0484(16) -0.0003(13) 0.0101(11) 0.0047(11)
C3 0.0352(14) 0.0329(14) 0.0624(18) -0.0013(14) 0.0161(12) 0.0048(11)
C4 0.0239(12) 0.0437(16) 0.0639(18) -0.0144(14) 0.0129(12) 0.0003(11)
C5 0.0394(16) 0.0492(19) 0.096(3) -0.0193(19) 0.0256(17) -0.0040(13)
C6 0.050(2) 0.075(3) 0.136(4) -0.069(3) 0.038(2) -0.0182(19)
C7 0.058(2) 0.114(4) 0.066(2) -0.044(3) 0.0237(18) -0.024(2)
C8 0.0435(17) 0.093(3) 0.0514(18) -0.0101(19) 0.0055(14) -0.0043(17)
C9 0.0327(14) 0.0547(19) 0.0547(17) -0.0063(15) 0.0049(12) 0.0031(12)
C10 0.0390(15) 0.070(2) 0.0329(13) 0.0085(14) 0.0053(11) -0.0056(14)
C11 0.184(5) 0.0376(18) 0.0209(14) 0.0009(13) 0.015(2) -0.008(2)
C12 0.087(3) 0.136(5) 0.051(2) 0.044(3) 0.039(2) 0.065(3)
C13 0.0389(18) 0.143(5) 0.070(2) 0.071(3) 0.0014(16) -0.008(2)
C14 0.0611(19) 0.0402(16) 0.0492(17) 0.0184(14) -0.0046(14) -0.0028(14)
C15 0.0544(16) 0.0368(15) 0.0382(14) 0.0115(12) 0.0172(12) 0.0086(12)
C16 0.0381(14) 0.0303(13) 0.0490(15) 0.0100(12) -0.0048(11) -0.0021(11)
C17 0.0670(18) 0.0269(13) 0.0351(13) 0.0025(11) 0.0124(13) 0.0096(13)
C18 0.0358(13) 0.0305(14) 0.0655(18) 0.0129(14) 0.0132(12) 0.0030(11)
C19 0.0588(17) 0.0309(14) 0.0381(14) 0.0027(12) -0.0091(12) 0.0012(13)
C111 0.0357(13) 0.0463(16) 0.0352(13) -0.0030(12) 0.0038(10) 0.0021(11)
C112 0.0451(17) 0.065(2) 0.0580(19) 0.0160(17) 0.0161(14) 0.0071(15)
C113 0.059(2) 0.063(2) 0.060(2) 0.0174(17) 0.0050(16) 0.0127(17)
C114 0.0446(17) 0.069(2) 0.060(2) 0.0009(18) 0.0011(14) 0.0170(16)
C115 0.0336(15) 0.089(3) 0.072(2) 0.012(2) 0.0149(15) 0.0068(16)
C116 0.0339(14) 0.061(2) 0.0561(17) 0.0101(15) 0.0096(12) 0.0017(13)
C121 0.0297(12) 0.0443(16) 0.0477(15) 0.0031(13) 0.0064(11) -0.0009(11)
C122 0.0439(16) 0.0533(18) 0.0473(16) 0.0055(14) 0.0077(12) -0.0045(13)
C123 0.0530(19) 0.071(2) 0.0524(18) 0.0135(17) 0.0063(15) -0.0008(16)
C124 0.058(2) 0.067(2) 0.069(2) 0.026(2) 0.0103(17) -0.0047(17)
C125 0.059(2) 0.0478(19) 0.078(2) 0.0062(18) 0.0103(17) -0.0087(15)
C126 0.0422(16) 0.0508(18) 0.0611(19) 0.0015(15) 0.0097(13) -0.0055(13)

_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 C1 2.399(3) . ?
Zr1 C12 2.494(3) . ?
Zr1 C11 2.498(3) . ?
Zr1 C18 2.501(3) . ?
Zr1 C19 2.521(3) . ?
Zr1 C16 2.522(3) . ?
Zr1 C10 2.530(3) . ?
Zr1 C17 2.534(3) . ?
Zr1 C15 2.536(3) . ?
Zr1 C13 2.544(3) . ?
Zr1 C14 2.551(3) . ?
Zr1 S1 2.5735(11) . ?
S1 C3 1.818(3) . ?
S1 Zr1 2.7524(10) 3_655 ?
P1 C121 1.835(3) . ?
P1 C111 1.848(3) . ?
P1 C1 1.855(3) . ?
C1 C2 1.344(4) . ?
C2 C3 1.506(4) . ?
C2 H2 1.00(3) . ?
C3 C4 1.509(4) . ?
C3 H3 1.01(4) . ?
C4 C5 1.379(4) . ?
C4 C9 1.379(5) . ?
C5 C6 1.402(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.394(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.359(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.373(5) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C14 1.379(5) . ?
C10 C11 1.426(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.399(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.299(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C19 1.372(4) . ?
C15 C16 1.395(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.397(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C111 C116 1.382(4) . ?
C111 C112 1.384(5) . ?
C112 C113 1.381(5) . ?
C112 H112 0.9300 . ?
C113 C114 1.377(5) . ?
C113 H113 0.9300 . ?
C114 C115 1.366(5) . ?
C114 H114 0.9300 . ?
C115 C116 1.385(5) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C121 C122 1.395(4) . ?
C121 C126 1.396(4) . ?
C122 C123 1.384(5) . ?
C122 H122 0.9300 . ?
C123 C124 1.381(6) . ?
C123 H123 0.9300 . ?
C124 C125 1.372(6) . ?
C124 H124 0.9300 . ?
C125 C126 1.388(5) . ?
C125 H125 0.9300 . ?
C126 H126 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Zr1 C12 124.94(13) . . ?
C1 Zr1 C11 95.44(15) . . ?
C12 Zr1 C11 32.55(16) . . ?
C1 Zr1 C18 130.36(9) . . ?
C12 Zr1 C18 88.26(12) . . ?
C11 Zr1 C18 100.07(13) . . ?
C1 Zr1 C19 106.74(10) . . ?
C12 Zr1 C19 120.29(12) . . ?
C11 Zr1 C19 129.07(12) . . ?
C18 Zr1 C19 32.30(10) . . ?
C1 Zr1 C16 80.68(9) . . ?
C12 Zr1 C16 105.25(18) . . ?
C11 Zr1 C16 88.19(11) . . ?
C18 Zr1 C16 53.30(9) . . ?
C19 Zr1 C16 52.73(9) . . ?
C1 Zr1 C10 72.15(9) . . ?
C12 Zr1 C10 53.44(12) . . ?
C11 Zr1 C10 32.94(13) . . ?
C18 Zr1 C10 132.95(11) . . ?
C19 Zr1 C10 158.22(11) . . ?
C16 Zr1 C10 106.54(10) . . ?
C1 Zr1 C17 111.35(10) . . ?
C12 Zr1 C17 79.93(15) . . ?
C11 Zr1 C17 76.52(11) . . ?
C18 Zr1 C17 32.09(10) . . ?
C19 Zr1 C17 52.86(10) . . ?
C16 Zr1 C17 32.09(10) . . ?
C10 Zr1 C17 106.51(11) . . ?
C1 Zr1 C15 78.38(9) . . ?
C12 Zr1 C15 132.82(16) . . ?
C11 Zr1 C15 120.21(12) . . ?
C18 Zr1 C15 53.09(9) . . ?
C19 Zr1 C15 31.49(10) . . ?
C16 Zr1 C15 32.03(10) . . ?
C10 Zr1 C15 133.34(10) . . ?
C17 Zr1 C15 52.89(9) . . ?
C1 Zr1 C13 117.75(11) . . ?
C12 Zr1 C13 29.88(17) . . ?
C11 Zr1 C13 51.55(16) . . ?
C18 Zr1 C13 108.66(13) . . ?
C19 Zr1 C13 135.44(12) . . ?
C16 Zr1 C13 134.96(17) . . ?
C10 Zr1 C13 51.83(11) . . ?
C17 Zr1 C13 108.83(16) . . ?
C15 Zr1 C13 160.75(15) . . ?
C1 Zr1 C14 87.06(10) . . ?
C12 Zr1 C14 51.37(14) . . ?
C11 Zr1 C14 52.52(12) . . ?
C18 Zr1 C14 138.46(11) . . ?
C19 Zr1 C14 165.18(10) . . ?
C16 Zr1 C14 137.50(10) . . ?
C10 Zr1 C14 31.50(10) . . ?
C17 Zr1 C14 127.65(10) . . ?
C15 Zr1 C14 163.24(10) . . ?
C13 Zr1 C14 30.81(12) . . ?
C1 Zr1 S1 71.12(7) . . ?
C12 Zr1 S1 131.86(17) . . ?
C11 Zr1 S1 141.81(9) . . ?
C18 Zr1 S1 116.03(8) . . ?
C19 Zr1 S1 89.08(8) . . ?
C16 Zr1 S1 122.73(8) . . ?
C10 Zr1 S1 110.32(9) . . ?
C17 Zr1 S1 141.58(7) . . ?
C15 Zr1 S1 92.68(8) . . ?
C13 Zr1 S1 102.30(16) . . ?
C14 Zr1 S1 90.38(9) . . ?
C3 S1 Zr1 110.63(10) . . ?
C3 S1 Zr1 127.25(10) . 3_655 ?
Zr1 S1 Zr1 119.49(3) . 3_655 ?
C121 P1 C111 100.04(13) . . ?
C121 P1 C1 104.60(13) . . ?
C111 P1 C1 104.86(13) . . ?
C2 C1 P1 116.5(2) . . ?
C2 C1 Zr1 123.0(2) . . ?
P1 C1 Zr1 119.81(13) . . ?
C1 C2 C3 126.3(3) . . ?
C1 C2 H2 122.2(19) . . ?
C3 C2 H2 111.3(19) . . ?
C2 C3 C4 111.7(2) . . ?
C2 C3 S1 106.39(19) . . ?
C4 C3 S1 110.8(2) . . ?
C2 C3 H3 113.1(19) . . ?
C4 C3 H3 109.6(19) . . ?
S1 C3 H3 105.1(18) . . ?
C5 C4 C9 119.2(3) . . ?
C5 C4 C3 120.4(3) . . ?
C9 C4 C3 120.4(3) . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C8 C9 C4 121.1(3) . . ?
C8 C9 H9 119.5 . . ?
C4 C9 H9 119.5 . . ?
C14 C10 C11 105.6(3) . . ?
C14 C10 Zr1 75.09(17) . . ?
C11 C10 Zr1 72.33(18) . . ?
C14 C10 H10 127.2 . . ?
C11 C10 H10 127.2 . . ?
Zr1 C10 H10 117.6 . . ?
C12 C11 C10 106.2(4) . . ?
C12 C11 Zr1 73.5(2) . . ?
C10 C11 Zr1 74.73(17) . . ?
C12 C11 H11 126.9 . . ?
C10 C11 H11 126.9 . . ?
Zr1 C11 H11 117.1 . . ?
C13 C12 C11 108.7(4) . . ?
C13 C12 Zr1 77.2(2) . . ?
C11 C12 Zr1 73.92(19) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Zr1 C12 H12 115.3 . . ?
C12 C13 C14 111.0(4) . . ?
C12 C13 Zr1 72.9(2) . . ?
C14 C13 Zr1 74.87(19) . . ?
C12 C13 H13 124.5 . . ?
C14 C13 H13 124.5 . . ?
Zr1 C13 H13 119.3 . . ?
C13 C14 C10 108.5(4) . . ?
C13 C14 Zr1 74.31(19) . . ?
C10 C14 Zr1 73.41(17) . . ?
C13 C14 H14 125.8 . . ?
C10 C14 H14 125.8 . . ?
Zr1 C14 H14 118.4 . . ?
C19 C15 C16 108.0(2) . . ?
C19 C15 Zr1 73.62(16) . . ?
C16 C15 Zr1 73.41(16) . . ?
C19 C15 H15 126.0 . . ?
C16 C15 H15 126.0 . . ?
Zr1 C15 H15 118.9 . . ?
C15 C16 C17 107.9(3) . . ?
C15 C16 Zr1 74.56(16) . . ?
C17 C16 Zr1 74.43(16) . . ?
C15 C16 H16 126.0 . . ?
C17 C16 H16 126.0 . . ?
Zr1 C16 H16 117.0 . . ?
C18 C17 C16 107.7(3) . . ?
C18 C17 Zr1 72.66(16) . . ?
C16 C17 Zr1 73.48(15) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Zr1 C17 H17 119.6 . . ?
C17 C18 C19 107.5(3) . . ?
C17 C18 Zr1 75.25(16) . . ?
C19 C18 Zr1 74.62(16) . . ?
C17 C18 H18 126.2 . . ?
C19 C18 H18 126.2 . . ?
Zr1 C18 H18 116.1 . . ?
C15 C19 C18 108.8(3) . . ?
C15 C19 Zr1 74.88(16) . . ?
C18 C19 Zr1 73.08(16) . . ?
C15 C19 H19 125.6 . . ?
C18 C19 H19 125.6 . . ?
Zr1 C19 H19 118.3 . . ?
C116 C111 C112 117.2(3) . . ?
C116 C111 P1 124.7(2) . . ?
C112 C111 P1 118.0(2) . . ?
C113 C112 C111 122.5(3) . . ?
C113 C112 H112 118.7 . . ?
C111 C112 H112 118.7 . . ?
C114 C113 C112 119.3(3) . . ?
C114 C113 H113 120.4 . . ?
C112 C113 H113 120.4 . . ?
C115 C114 C113 119.1(3) . . ?
C115 C114 H114 120.5 . . ?
C113 C114 H114 120.5 . . ?
C114 C115 C116 121.5(3) . . ?
C114 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C111 C116 C115 120.4(3) . . ?
C111 C116 H116 119.8 . . ?
C115 C116 H116 119.8 . . ?
C122 C121 C126 118.3(3) . . ?
C122 C121 P1 123.5(2) . . ?
C126 C121 P1 118.1(2) . . ?
C123 C122 C121 121.0(3) . . ?
C123 C122 H122 119.5 . . ?
C121 C122 H122 119.5 . . ?
C124 C123 C122 119.6(3) . . ?
C124 C123 H123 120.2 . . ?
C122 C123 H123 120.2 . . ?
C125 C124 C123 120.5(3) . . ?
C125 C124 H124 119.7 . . ?
C123 C124 H124 119.7 . . ?
C124 C125 C126 120.1(4) . . ?
C124 C125 H125 119.9 . . ?
C126 C125 H125 119.9 . . ?
C125 C126 C121 120.5(3) . . ?
C125 C126 H126 119.8 . . ?
C121 C126 H126 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.07
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.064

#====END