Supplementary Material (ESI) for Chemical Communications
This journal is (C) The Royal Society of Chemistry 2001

data_01srv019 

_database_code_CSD	167400



_journal_coden_Cambridge      182

_publ_requested_journal       'Chemical Communications'

loop_
_publ_author_name
'M. A. Fox'
'M.A.J.Patterson'
'Carlo Nervi'
'Francesco Galeotti'
'Horst Puschmann'
'J.A.K.Howard' 
'P.J.Low'

_publ_contact_author_name     	'Dr Paul J Low'  
_publ_contact_author_address 
;
Department of Chemistry
University of Durham
South Road
Durham
DH1 3LE
UNITED KINGDOM
;

_publ_contact_author_email       'P.J.LOW@DURHAM.AC.UK'

_publ_section_title		
;
Electrochemical evidence for electronic interactions through the
para-carborane skelton in the novel tricluster
[{Co2C2(SiMe3)(CO)4(dppm)}2(u-CB10H10C)]
;


_publ_requested_journal		  'test'  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic         
; 
Bis Cobalt Carborane
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C73 H78 B10 Cl6 Co4 O8 P4 Si2' 
_chemical_formula_weight          1819.93

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0033   0.0016 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'B'  'B'   0.0013   0.0007 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'O'  'O'   0.0106   0.0060 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Si'  'Si'   0.0817   0.0704 
'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' 
'Co'  'Co'   0.3494   0.9721 
'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            Triclinic
_symmetry_space_group_name_H-M    P-1

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

_cell_length_a                    12.287(2)
_cell_length_b                    13.004(2)
_cell_length_c                    13.545(2)
_cell_angle_alpha                 103.148(4)
_cell_angle_beta                  95.820(4)
_cell_angle_gamma                 96.040(4)
_cell_volume                      2078.1(6)
_cell_formula_units_Z             1
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     999
_cell_measurement_theta_min       12.02712
_cell_measurement_theta_max       22.6944

_exptl_crystal_description        block
_exptl_crystal_colour             red
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.20
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       'not measured'
_exptl_crystal_density_diffrn     1.454
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              928 
_exptl_absorpt_coefficient_mu     1.135
_exptl_absorpt_correction_type    integration
_exptl_absorpt_correction_T_min   0.7852
_exptl_absorpt_correction_T_max   0.8908
_exptl_absorpt_process_details    
'XPREP (Bruker Analytical Systems, 1999)'

_exptl_special_details
; 
The data collection nominally covered full sphere
of reciprocal Space, by a combination of 5 sets of \w scans
each set at different \f and/or 2\q angles and each
scan (20s exposure) covering 0.3\% in \w. Crystal to
detector distance 4.51 cm.
; 

_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method        \w-scans
_diffrn_detector_area_resol_mean  8
_diffrn_standards_number          .
_diffrn_standards_interval_count  .
_diffrn_standards_interval_time   .
_diffrn_standards_decay_%         .
_diffrn_reflns_number             9578
_diffrn_reflns_av_R_equivalents   0.0396 
_diffrn_reflns_av_sigmaI/netI     0.0333 
_diffrn_reflns_limit_h_min        -16
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -17
_diffrn_reflns_limit_l_max        17
_diffrn_reflns_theta_min          1.56 
_diffrn_reflns_theta_max          27.71
_reflns_number_total              9578
_reflns_number_gt                 8592
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'SMART-NT V5.0 (Bruker, 1998)'
_computing_cell_refinement        'SMART-NT V5.0 (Bruker, 1998)'
_computing_data_reduction         'SMART-NT V5.0 (Bruker, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_publication_material   'Bruker SHELXTL' 

_refine_special_details 
; 
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
goodness of fit S are based on F^2^, conventional R-factors R are based 
on F, with F set to zero for negative F^2^. The threshold expression of 
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
not relevant to the choice of reflections for refinement.  R-factors based 
on F^2^ are statistically about twice as large as those based on F, and R- 
factors based on ALL data will be even larger. 
; 

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0295P)^2^+1.9186P] 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          9578 
_refine_ls_number_parameters      507
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0387 
_refine_ls_R_factor_gt            0.0335
_refine_ls_wR_factor_ref          0.0789 
_refine_ls_wR_factor_gt           0.0760 
_refine_ls_goodness_of_fit_ref    1.066
_refine_ls_restrained_S_all       1.066 
_refine_ls_shift/su_max           0.002 
_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 
Co1 Co 0.613945(18) 0.810171(18) 0.737350(18) 0.01132(6) Uani 1 1 d . . . 
Co2 Co 0.743293(19) 0.784307(18) 0.607305(18) 0.01217(6) Uani 1 1 d . . . 
P1 P 0.70086(3) 0.72308(3) 0.83883(3) 0.01134(9) Uani 1 1 d . . . 
P2 P 0.87163(4) 0.71405(4) 0.69216(3) 0.01256(9) Uani 1 1 d . . . 
Si1 Si 0.81680(4) 1.03903(4) 0.79134(4) 0.01658(10) Uani 1 1 d . . . 
B1 B 0.63426(17) 1.00310(16) 0.48352(16) 0.0153(4) Uani 1 1 d . . . 
H1 H 0.7200(19) 1.0008(19) 0.4810(18) 0.023(6) Uiso 1 1 d . . . 
B2 B 0.59086(17) 1.08079(16) 0.59392(16) 0.0153(4) Uani 1 1 d . . . 
H2 H 0.6489(18) 1.1263(17) 0.6543(17) 0.015(5) Uiso 1 1 d . . . 
B3 B 0.47004(16) 1.01012(16) 0.62016(15) 0.0146(4) Uani 1 1 d . . . 
H3 H 0.4565(19) 1.0125(19) 0.6950(18) 0.024(6) Uiso 1 1 d . . . 
B4 B 0.43806(16) 0.88775(16) 0.52530(16) 0.0143(4) Uani 1 1 d . . . 
H4 H 0.4054(18) 0.8184(18) 0.5434(17) 0.018(5) Uiso 1 1 d . . . 
B5 B 0.46025(17) 1.11643(16) 0.55934(15) 0.0145(4) Uani 1 1 d . . . 
H5 H 0.4315(18) 1.1878(18) 0.5906(17) 0.018(5) Uiso 1 1 d . . . 
O11 O 0.41675(12) 0.65499(12) 0.64694(12) 0.0279(3) Uani 1 1 d . . . 
O12 O 0.51096(14) 0.95088(13) 0.89021(12) 0.0317(4) Uani 1 1 d . . . 
O21 O 0.60253(12) 0.59766(12) 0.47620(11) 0.0259(3) Uani 1 1 d . . . 
O22 O 0.86004(14) 0.84379(14) 0.44628(12) 0.0330(4) Uani 1 1 d . . . 
C1 C 0.57315(14) 0.94300(13) 0.56924(13) 0.0122(3) Uani 1 1 d . . . 
C1S C 0.9303(5) 0.5133(5) 0.0277(5) 0.0525(15) Uani 0.50 1 d P . . 
H1B H 0.9181 0.5188 0.0974 0.063 Uiso 0.50 1 d PR . . 
H1A H 0.8632 0.5234 -0.0097 0.063 Uiso 0.50 1 d PR . . 
C2S C 0.6710(2) 0.5462(2) 0.2419(2) 0.0388(6) Uani 1 1 d . . . 
H2A H 0.6359 0.5231 0.2973 0.047 Uiso 1 1 calc R . . 
H2B H 0.6418 0.6120 0.2326 0.047 Uiso 1 1 calc R . . 
C2 C 0.64272(14) 0.89075(13) 0.63552(13) 0.0116(3) Uani 1 1 d . . . 
C3 C 0.73005(14) 0.91732(13) 0.71067(13) 0.0133(3) Uani 1 1 d . . . 
C4 C 0.84853(14) 0.73275(14) 0.82676(13) 0.0141(3) Uani 1 1 d . . . 
H4A H 0.8812 0.6779 0.8557 0.017 Uiso 1 1 calc R . . 
H4B H 0.8857 0.8035 0.8663 0.017 Uiso 1 1 calc R . . 
C6 C 0.92171(17) 1.01304(16) 0.88968(17) 0.0257(4) Uani 1 1 d . . . 
H6A H 0.9717 0.9667 0.8558 0.038 Uiso 1 1 calc R . . 
H6B H 0.8843 0.9781 0.9362 0.038 Uiso 1 1 calc R . . 
H6C H 0.9642 1.0807 0.9286 0.038 Uiso 1 1 calc R . . 
C7 C 0.89288(17) 1.11004(17) 0.70763(18) 0.0262(4) Uani 1 1 d . . . 
H7A H 0.9387 1.0623 0.6692 0.039 Uiso 1 1 calc R . . 
H7B H 0.9400 1.1733 0.7502 0.039 Uiso 1 1 calc R . . 
H7C H 0.8397 1.1316 0.6598 0.039 Uiso 1 1 calc R . . 
C8 C 0.72780(18) 1.12776(17) 0.86705(17) 0.0268(4) Uani 1 1 d . . . 
H8A H 0.6890 1.0889 0.9100 0.040 Uiso 1 1 calc R . . 
H8B H 0.6739 1.1497 0.8202 0.040 Uiso 1 1 calc R . . 
H8C H 0.7742 1.1910 0.9105 0.040 Uiso 1 1 calc R . . 
C11 C 0.49401(15) 0.71410(15) 0.68065(14) 0.0173(4) Uani 1 1 d . . . 
C12 C 0.55243(16) 0.89648(15) 0.83124(15) 0.0191(4) Uani 1 1 d . . . 
C21 C 0.65904(15) 0.66936(15) 0.52731(14) 0.0172(4) Uani 1 1 d . . . 
C22 C 0.81665(16) 0.82221(16) 0.51114(15) 0.0204(4) Uani 1 1 d . . . 
C111 C 0.66150(14) 0.57850(14) 0.81425(14) 0.0149(3) Uani 1 1 d . . . 
C112 C 0.6709(2) 0.52431(17) 0.89163(17) 0.0377(6) Uani 1 1 d . . . 
H112 H 0.6926 0.5630 0.9605 0.045 Uiso 1 1 calc R . . 
C113 C 0.6488(3) 0.41399(19) 0.86868(19) 0.0510(8) Uani 1 1 d . . . 
H113 H 0.6559 0.3777 0.9220 0.061 Uiso 1 1 calc R . . 
C114 C 0.6167(2) 0.35653(17) 0.76893(17) 0.0321(5) Uani 1 1 d . . . 
H114 H 0.6013 0.2811 0.7539 0.038 Uiso 1 1 calc R . . 
C115 C 0.60717(16) 0.40872(15) 0.69167(16) 0.0214(4) Uani 1 1 d . . . 
H115 H 0.5861 0.3694 0.6229 0.026 Uiso 1 1 calc R . . 
C116 C 0.62843(15) 0.51946(15) 0.71427(14) 0.0184(4) Uani 1 1 d . . . 
H116 H 0.6202 0.5552 0.6607 0.022 Uiso 1 1 calc R . . 
C121 C 0.69950(14) 0.76489(13) 0.97703(13) 0.0139(3) Uani 1 1 d . . . 
C122 C 0.59790(16) 0.77329(16) 1.01352(15) 0.0195(4) Uani 1 1 d . . . 
H122 H 0.5322 0.7596 0.9665 0.023 Uiso 1 1 calc R . . 
C123 C 0.59184(17) 0.80142(17) 1.11761(16) 0.0238(4) Uani 1 1 d . . . 
H123 H 0.5221 0.8071 1.1414 0.029 Uiso 1 1 calc R . . 
C124 C 0.68695(17) 0.82132(17) 1.18736(15) 0.0243(4) Uani 1 1 d . . . 
H124 H 0.6823 0.8399 1.2587 0.029 Uiso 1 1 calc R . . 
C125 C 0.78847(18) 0.81393(19) 1.15252(16) 0.0276(5) Uani 1 1 d . . . 
H125 H 0.8538 0.8279 1.2000 0.033 Uiso 1 1 calc R . . 
C126 C 0.79499(16) 0.78605(17) 1.04790(15) 0.0218(4) Uani 1 1 d . . . 
H126 H 0.8650 0.7813 1.0244 0.026 Uiso 1 1 calc R . . 
C211 C 0.87745(14) 0.57086(14) 0.64708(14) 0.0162(3) Uani 1 1 d . . . 
C212 C 0.89757(17) 0.50313(16) 0.71177(16) 0.0242(4) Uani 1 1 d . . . 
H212 H 0.9102 0.5313 0.7837 0.029 Uiso 1 1 calc R . . 
C213 C 0.8992(2) 0.39505(17) 0.67180(19) 0.0317(5) Uani 1 1 d . . . 
H213 H 0.9125 0.3498 0.7165 0.038 Uiso 1 1 calc R . . 
C214 C 0.88169(19) 0.35323(17) 0.56752(19) 0.0328(5) Uani 1 1 d . . . 
H214 H 0.8829 0.2793 0.5404 0.039 Uiso 1 1 calc R . . 
C215 C 0.86228(18) 0.41938(18) 0.50242(17) 0.0299(5) Uani 1 1 d . . . 
H215 H 0.8501 0.3906 0.4306 0.036 Uiso 1 1 calc R . . 
C216 C 0.86054(16) 0.52772(16) 0.54179(15) 0.0221(4) Uani 1 1 d . . . 
H216 H 0.8477 0.5726 0.4966 0.026 Uiso 1 1 calc R . . 
C221 C 1.01781(15) 0.77097(15) 0.71027(14) 0.0169(4) Uani 1 1 d . . . 
C222 C 1.09732(17) 0.73102(18) 0.76730(17) 0.0270(4) Uani 1 1 d . . . 
H222 H 1.0769 0.6706 0.7930 0.032 Uiso 1 1 calc R . . 
C223 C 1.20631(18) 0.7798(2) 0.7863(2) 0.0388(6) Uani 1 1 d . . . 
H223 H 1.2601 0.7530 0.8256 0.047 Uiso 1 1 calc R . . 
C224 C 1.23631(19) 0.8670(2) 0.7482(2) 0.0404(6) Uani 1 1 d . . . 
H224 H 1.3107 0.9002 0.7617 0.049 Uiso 1 1 calc R . . 
C225 C 1.15910(19) 0.9064(2) 0.69076(19) 0.0338(5) Uani 1 1 d . . . 
H225 H 1.1803 0.9660 0.6642 0.041 Uiso 1 1 calc R . . 
C226 C 1.05004(17) 0.85821(16) 0.67186(16) 0.0231(4) Uani 1 1 d . . . 
H226 H 0.9969 0.8853 0.6322 0.028 Uiso 1 1 calc R . . 
Cl1 Cl 0.96408(8) 0.38624(7) -0.02363(7) 0.0654(2) Uani 1 1 d . . . 
Cl2 Cl 0.63678(8) 0.44768(9) 0.12950(6) 0.0763(3) Uani 1 1 d . . . 
Cl3 Cl 0.81452(6) 0.57398(7) 0.27764(6) 0.05487(19) 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 
Co1 0.01124(11) 0.01126(11) 0.01222(11) 0.00423(8) 0.00074(8) 0.00262(8) 
Co2 0.01337(11) 0.01223(11) 0.01204(11) 0.00427(9) 0.00149(8) 0.00395(8) 
P1 0.01189(19) 0.0106(2) 0.0119(2) 0.00355(15) 0.00088(15) 0.00201(15) 
P2 0.0125(2) 0.0125(2) 0.0138(2) 0.00450(16) 0.00200(16) 0.00332(16) 
Si1 0.0167(2) 0.0120(2) 0.0193(2) 0.00394(19) -0.00498(19) 0.00065(18) 
B1 0.0148(9) 0.0162(9) 0.0175(9) 0.0081(8) 0.0029(7) 0.0040(7) 
B2 0.0180(9) 0.0111(9) 0.0152(9) 0.0021(7) -0.0036(7) 0.0026(7) 
B3 0.0166(9) 0.0171(9) 0.0123(9) 0.0062(7) 0.0014(7) 0.0070(7) 
B4 0.0128(9) 0.0140(9) 0.0164(9) 0.0063(7) -0.0019(7) 0.0018(7) 
B5 0.0195(9) 0.0139(9) 0.0106(9) 0.0037(7) -0.0006(7) 0.0054(7) 
O11 0.0207(7) 0.0253(8) 0.0358(8) 0.0118(6) -0.0066(6) -0.0054(6) 
O12 0.0425(9) 0.0341(9) 0.0239(8) 0.0066(7) 0.0137(7) 0.0218(7) 
O21 0.0273(7) 0.0235(7) 0.0220(7) -0.0007(6) -0.0026(6) 0.0008(6) 
O22 0.0379(9) 0.0409(9) 0.0308(8) 0.0208(7) 0.0176(7) 0.0143(7) 
C1 0.0133(8) 0.0119(8) 0.0116(8) 0.0032(6) -0.0001(6) 0.0024(6) 
C1S 0.036(3) 0.073(4) 0.056(4) 0.028(3) 0.006(3) 0.012(3) 
C2S 0.0412(13) 0.0357(13) 0.0419(14) 0.0087(11) 0.0163(11) 0.0063(11) 
C2 0.0141(8) 0.0095(7) 0.0120(8) 0.0030(6) 0.0025(6) 0.0040(6) 
C3 0.0139(8) 0.0116(8) 0.0155(8) 0.0049(6) 0.0021(6) 0.0031(6) 
C4 0.0139(8) 0.0144(8) 0.0143(8) 0.0043(6) 0.0011(6) 0.0030(6) 
C6 0.0252(10) 0.0201(10) 0.0276(10) 0.0049(8) -0.0111(8) 0.0002(8) 
C7 0.0217(10) 0.0208(10) 0.0376(12) 0.0142(9) -0.0010(8) -0.0017(8) 
C8 0.0329(11) 0.0193(10) 0.0250(10) -0.0003(8) -0.0028(8) 0.0074(8) 
C11 0.0187(9) 0.0179(9) 0.0185(9) 0.0099(7) 0.0015(7) 0.0055(7) 
C12 0.0209(9) 0.0199(9) 0.0190(9) 0.0089(7) 0.0017(7) 0.0053(7) 
C21 0.0176(8) 0.0199(9) 0.0162(8) 0.0060(7) 0.0034(7) 0.0079(7) 
C22 0.0220(9) 0.0207(9) 0.0214(9) 0.0077(7) 0.0041(7) 0.0090(7) 
C111 0.0163(8) 0.0123(8) 0.0171(8) 0.0050(7) 0.0022(6) 0.0033(6) 
C112 0.0815(19) 0.0161(10) 0.0156(10) 0.0054(8) 0.0039(11) 0.0052(11) 
C113 0.118(3) 0.0160(11) 0.0212(11) 0.0090(9) 0.0102(14) 0.0082(13) 
C114 0.0552(15) 0.0126(9) 0.0281(11) 0.0038(8) 0.0093(10) 0.0019(9) 
C115 0.0223(9) 0.0162(9) 0.0223(9) 0.0001(7) -0.0021(7) 0.0022(7) 
C116 0.0209(9) 0.0169(9) 0.0169(9) 0.0058(7) -0.0025(7) 0.0011(7) 
C121 0.0171(8) 0.0114(8) 0.0138(8) 0.0036(6) 0.0026(6) 0.0026(6) 
C122 0.0172(9) 0.0232(9) 0.0179(9) 0.0051(7) 0.0019(7) 0.0025(7) 
C123 0.0221(9) 0.0297(11) 0.0215(10) 0.0062(8) 0.0087(8) 0.0058(8) 
C124 0.0312(11) 0.0268(10) 0.0145(9) 0.0024(8) 0.0055(8) 0.0054(8) 
C125 0.0244(10) 0.0390(12) 0.0163(9) 0.0028(8) -0.0021(8) 0.0025(9) 
C126 0.0164(9) 0.0298(10) 0.0176(9) 0.0030(8) 0.0012(7) 0.0029(7) 
C211 0.0136(8) 0.0138(8) 0.0213(9) 0.0032(7) 0.0022(7) 0.0046(6) 
C212 0.0300(10) 0.0183(9) 0.0253(10) 0.0069(8) 0.0017(8) 0.0064(8) 
C213 0.0394(12) 0.0170(10) 0.0413(13) 0.0102(9) 0.0042(10) 0.0091(9) 
C214 0.0348(12) 0.0156(10) 0.0454(14) -0.0004(9) 0.0069(10) 0.0070(8) 
C215 0.0315(11) 0.0262(11) 0.0268(11) -0.0054(9) 0.0027(9) 0.0069(9) 
C216 0.0222(9) 0.0230(10) 0.0217(10) 0.0034(8) 0.0046(8) 0.0083(8) 
C221 0.0140(8) 0.0180(9) 0.0181(9) 0.0016(7) 0.0046(7) 0.0028(7) 
C222 0.0184(9) 0.0322(11) 0.0325(11) 0.0123(9) 0.0023(8) 0.0041(8) 
C223 0.0166(10) 0.0543(16) 0.0454(14) 0.0153(12) -0.0022(9) 0.0035(10) 
C224 0.0172(10) 0.0534(16) 0.0473(15) 0.0101(12) 0.0047(10) -0.0071(10) 
C225 0.0272(11) 0.0360(13) 0.0374(13) 0.0105(10) 0.0092(9) -0.0084(9) 
C226 0.0223(9) 0.0241(10) 0.0236(10) 0.0071(8) 0.0055(8) 0.0006(8) 
Cl1 0.0712(5) 0.0532(5) 0.0674(5) 0.0175(4) -0.0174(4) 0.0076(4) 
Cl2 0.0868(6) 0.0972(7) 0.0279(3) -0.0024(4) 0.0101(4) -0.0283(5) 
Cl3 0.0456(4) 0.0705(5) 0.0495(4) 0.0245(4) -0.0004(3) -0.0037(3) 

_geom_special_details 
; 
All esds (except the esd in the dihedral angle between two l.s. planes) 
are estimated using the full covariance matrix.  The cell esds are taken 
into account individually in the estimation of esds in distances, angles 
and torsion angles; correlations between esds in cell parameters are only 
used when they are defined by crystal symmetry.  An approximate (isotropic) 
treatment of cell esds is used for estimating esds involving l.s. planes. 
; 

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Co1 C12 1.781(2) . ? 
Co1 C11 1.8080(19) . ? 
Co1 C2 1.9504(17) . ? 
Co1 C3 2.0056(18) . ? 
Co1 P1 2.2310(5) . ? 
Co1 Co2 2.4804(4) . ? 
Co2 C22 1.786(2) . ? 
Co2 C21 1.7861(19) . ? 
Co2 C2 1.9505(17) . ? 
Co2 C3 1.9956(18) . ? 
Co2 P2 2.2485(5) . ? 
P1 C121 1.8289(18) . ? 
P1 C4 1.8320(18) . ? 
P1 C111 1.8360(18) . ? 
P2 C211 1.8343(19) . ? 
P2 C4 1.8388(18) . ? 
P2 C221 1.8392(19) . ? 
Si1 C3 1.8593(18) . ? 
Si1 C6 1.870(2) . ? 
Si1 C7 1.877(2) . ? 
Si1 C8 1.880(2) . ? 
B1 C1 1.729(3) . ? 
B1 B3 1.767(3) 2_676 ? 
B1 B2 1.769(3) . ? 
B1 B4 1.772(3) 2_676 ? 
B1 B5 1.782(3) 2_676 ? 
B2 C1 1.732(3) . ? 
B2 B5 1.764(3) . ? 
B2 B4 1.765(3) 2_676 ? 
B2 B3 1.773(3) . ? 
B3 C1 1.726(3) . ? 
B3 B1 1.767(3) 2_676 ? 
B3 B5 1.771(3) . ? 
B3 B4 1.781(3) . ? 
B4 C1 1.726(3) . ? 
B4 B2 1.765(3) 2_676 ? 
B4 B1 1.772(3) 2_676 ? 
B4 B5 1.776(3) 2_676 ? 
B5 C1 1.725(3) 2_676 ? 
B5 B4 1.776(3) 2_676 ? 
B5 B1 1.782(3) 2_676 ? 
O11 C11 1.140(2) . ? 
O12 C12 1.140(2) . ? 
O21 C21 1.142(2) . ? 
O22 C22 1.145(3) . ? 
C1 C2 1.497(2) . ? 
C1 B5 1.725(3) 2_676 ? 
C1S Cl1 1.751(7) . ? 
C1S Cl1 1.756(6) 2_765 ? 
C1S C1S 1.970(12) 2_765 ? 
C2S Cl2 1.734(3) . ? 
C2S Cl3 1.757(3) . ? 
C2 C3 1.359(2) . ? 
C111 C112 1.392(3) . ? 
C111 C116 1.392(3) . ? 
C112 C113 1.388(3) . ? 
C113 C114 1.382(3) . ? 
C114 C115 1.373(3) . ? 
C115 C116 1.393(3) . ? 
C121 C122 1.394(3) . ? 
C121 C126 1.399(3) . ? 
C122 C123 1.385(3) . ? 
C123 C124 1.388(3) . ? 
C124 C125 1.383(3) . ? 
C125 C126 1.393(3) . ? 
C211 C216 1.394(3) . ? 
C211 C212 1.399(3) . ? 
C212 C213 1.390(3) . ? 
C213 C214 1.379(3) . ? 
C214 C215 1.386(3) . ? 
C215 C216 1.392(3) . ? 
C221 C226 1.389(3) . ? 
C221 C222 1.399(3) . ? 
C222 C223 1.392(3) . ? 
C223 C224 1.381(4) . ? 
C224 C225 1.379(4) . ? 
C225 C226 1.391(3) . ? 
Cl1 C1S 1.756(6) 2_765 ? 

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 
C12 Co1 C11 98.97(9) . . ? 
C12 Co1 C2 105.11(8) . . ? 
C11 Co1 C2 105.62(8) . . ? 
C12 Co1 C3 98.92(8) . . ? 
C11 Co1 C3 144.83(8) . . ? 
C2 Co1 C3 40.16(7) . . ? 
C12 Co1 P1 98.72(6) . . ? 
C11 Co1 P1 100.98(6) . . ? 
C2 Co1 P1 140.62(5) . . ? 
C3 Co1 P1 105.91(5) . . ? 
C12 Co1 Co2 150.00(6) . . ? 
C11 Co1 Co2 104.34(6) . . ? 
C2 Co1 Co2 50.52(5) . . ? 
C3 Co1 Co2 51.51(5) . . ? 
P1 Co1 Co2 95.135(18) . . ? 
C22 Co2 C21 97.61(9) . . ? 
C22 Co2 C2 103.74(8) . . ? 
C21 Co2 C2 104.50(8) . . ? 
C22 Co2 C3 107.43(8) . . ? 
C21 Co2 C3 140.24(8) . . ? 
C2 Co2 C3 40.28(7) . . ? 
C22 Co2 P2 101.75(6) . . ? 
C21 Co2 P2 103.01(6) . . ? 
C2 Co2 P2 139.25(5) . . ? 
C3 Co2 P2 101.53(5) . . ? 
C22 Co2 Co1 153.95(6) . . ? 
C21 Co2 Co1 93.72(6) . . ? 
C2 Co2 Co1 50.52(5) . . ? 
C3 Co2 Co1 51.87(5) . . ? 
P2 Co2 Co1 98.410(19) . . ? 
C121 P1 C4 102.93(8) . . ? 
C121 P1 C111 101.69(8) . . ? 
C4 P1 C111 102.03(8) . . ? 
C121 P1 Co1 119.16(6) . . ? 
C4 P1 Co1 110.87(6) . . ? 
C111 P1 Co1 117.86(6) . . ? 
C211 P2 C4 104.93(8) . . ? 
C211 P2 C221 102.62(8) . . ? 
C4 P2 C221 99.39(8) . . ? 
C211 P2 Co2 117.07(6) . . ? 
C4 P2 Co2 110.01(6) . . ? 
C221 P2 Co2 120.46(6) . . ? 
C3 Si1 C6 114.37(9) . . ? 
C3 Si1 C7 109.38(9) . . ? 
C6 Si1 C7 107.48(10) . . ? 
C3 Si1 C8 109.88(9) . . ? 
C6 Si1 C8 104.60(10) . . ? 
C7 Si1 C8 111.06(10) . . ? 
C1 B1 B3 105.44(14) . 2_676 ? 
C1 B1 B2 59.36(11) . . ? 
B3 B1 B2 107.96(14) 2_676 . ? 
C1 B1 B4 105.96(14) . 2_676 ? 
B3 B1 B4 60.45(11) 2_676 2_676 ? 
B2 B1 B4 59.80(11) . 2_676 ? 
C1 B1 B5 58.83(11) . 2_676 ? 
B3 B1 B5 59.88(11) 2_676 2_676 ? 
B2 B1 B5 108.05(14) . 2_676 ? 
B4 B1 B5 108.43(14) 2_676 2_676 ? 
C1 B2 B5 105.90(14) . . ? 
C1 B2 B4 106.10(14) . 2_676 ? 
B5 B2 B4 60.43(11) . 2_676 ? 
C1 B2 B1 59.16(11) . . ? 
B5 B2 B1 108.46(14) . . ? 
B4 B2 B1 60.18(12) 2_676 . ? 
C1 B2 B3 58.98(11) . . ? 
B5 B2 B3 60.10(11) . . ? 
B4 B2 B3 108.51(14) 2_676 . ? 
B1 B2 B3 108.13(14) . . ? 
C1 B3 B1 105.49(14) . 2_676 ? 
C1 B3 B5 105.86(14) . . ? 
B1 B3 B5 60.47(11) 2_676 . ? 
C1 B3 B2 59.34(11) . . ? 
B1 B3 B2 107.95(14) 2_676 . ? 
B5 B3 B2 59.71(11) . . ? 
C1 B3 B4 58.94(11) . . ? 
B1 B3 B4 59.91(11) 2_676 . ? 
B5 B3 B4 108.47(14) . . ? 
B2 B3 B4 108.14(14) . . ? 
C1 B4 B2 105.22(14) . 2_676 ? 
C1 B4 B1 105.28(14) . 2_676 ? 
B2 B4 B1 60.01(11) 2_676 2_676 ? 
C1 B4 B5 58.98(11) . 2_676 ? 
B2 B4 B5 59.75(11) 2_676 2_676 ? 
B1 B4 B5 107.79(14) 2_676 2_676 ? 
C1 B4 B3 58.93(11) . . ? 
B2 B4 B3 107.50(14) 2_676 . ? 
B1 B4 B3 59.65(11) 2_676 . ? 
B5 B4 B3 107.69(14) 2_676 . ? 
C1 B5 B2 105.32(14) 2_676 . ? 
C1 B5 B3 105.44(14) 2_676 . ? 
B2 B5 B3 60.19(11) . . ? 
C1 B5 B4 59.06(11) 2_676 2_676 ? 
B2 B5 B4 59.81(12) . 2_676 ? 
B3 B5 B4 108.10(14) . 2_676 ? 
C1 B5 B1 59.05(11) 2_676 2_676 ? 
B2 B5 B1 107.69(14) . 2_676 ? 
B3 B5 B1 59.66(11) . 2_676 ? 
B4 B5 B1 107.98(14) 2_676 2_676 ? 
C2 C1 B5 119.51(14) . 2_676 ? 
C2 C1 B3 118.72(14) . . ? 
B5 C1 B3 112.71(13) 2_676 . ? 
C2 C1 B4 119.22(14) . . ? 
B5 C1 B4 61.96(11) 2_676 . ? 
B3 C1 B4 62.14(11) . . ? 
C2 C1 B1 119.00(14) . . ? 
B5 C1 B1 62.11(11) 2_676 . ? 
B3 C1 B1 112.22(13) . . ? 
B4 C1 B1 112.82(13) . . ? 
C2 C1 B2 118.56(14) . . ? 
B5 C1 B2 112.44(13) 2_676 . ? 
B3 C1 B2 61.68(11) . . ? 
B4 C1 B2 112.65(13) . . ? 
B1 C1 B2 61.47(11) . . ? 
Cl1 C1S Cl1 111.7(3) . 2_765 ? 
Cl1 C1S C1S 56.0(3) . 2_765 ? 
Cl1 C1S C1S 55.7(3) 2_765 2_765 ? 
Cl2 C2S Cl3 111.75(14) . . ? 
C3 C2 C1 139.29(16) . . ? 
C3 C2 Co1 72.11(10) . . ? 
C1 C2 Co1 134.77(12) . . ? 
C3 C2 Co2 71.65(10) . . ? 
C1 C2 Co2 133.51(12) . . ? 
Co1 C2 Co2 78.97(6) . . ? 
C2 C3 Si1 138.88(14) . . ? 
C2 C3 Co2 68.08(10) . . ? 
Si1 C3 Co2 140.42(10) . . ? 
C2 C3 Co1 67.73(10) . . ? 
Si1 C3 Co1 134.25(10) . . ? 
Co2 C3 Co1 76.62(6) . . ? 
P1 C4 P2 111.02(9) . . ? 
O11 C11 Co1 178.06(18) . . ? 
O12 C12 Co1 178.57(19) . . ? 
O21 C21 Co2 177.90(17) . . ? 
O22 C22 Co2 176.95(19) . . ? 
C112 C111 C116 118.38(17) . . ? 
C112 C111 P1 122.08(15) . . ? 
C116 C111 P1 119.38(14) . . ? 
C113 C112 C111 120.3(2) . . ? 
C114 C113 C112 120.5(2) . . ? 
C115 C114 C113 119.9(2) . . ? 
C114 C115 C116 119.88(18) . . ? 
C111 C116 C115 120.98(18) . . ? 
C122 C121 C126 118.46(17) . . ? 
C122 C121 P1 118.25(14) . . ? 
C126 C121 P1 123.26(14) . . ? 
C123 C122 C121 120.65(18) . . ? 
C122 C123 C124 120.47(18) . . ? 
C125 C124 C123 119.66(18) . . ? 
C124 C125 C126 120.06(19) . . ? 
C125 C126 C121 120.69(18) . . ? 
C216 C211 C212 118.52(18) . . ? 
C216 C211 P2 117.47(14) . . ? 
C212 C211 P2 124.01(15) . . ? 
C213 C212 C211 120.6(2) . . ? 
C214 C213 C212 120.3(2) . . ? 
C213 C214 C215 119.8(2) . . ? 
C214 C215 C216 120.3(2) . . ? 
C215 C216 C211 120.5(2) . . ? 
C226 C221 C222 118.91(18) . . ? 
C226 C221 P2 120.25(15) . . ? 
C222 C221 P2 120.75(15) . . ? 
C223 C222 C221 120.0(2) . . ? 
C224 C223 C222 120.1(2) . . ? 
C225 C224 C223 120.5(2) . . ? 
C224 C225 C226 119.6(2) . . ? 
C221 C226 C225 120.8(2) . . ? 
C1S Cl1 C1S 68.3(3) . 2_765 ? 

_diffrn_measured_fraction_theta_max    0.982 
_diffrn_reflns_theta_full         1.56
_diffrn_measured_fraction_theta_full   0.982 
_refine_diff_density_max          0.732
_refine_diff_density_min   -0.661 
_refine_diff_density_rms    0.069