Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2001 

data_fan
_database_code_CSD                  167932

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Cao, Rong'
'Fan, Xialoling'
'Hong, Maochun'
'Su, Weiping'
'Sun, Daofeng'

_publ_contact_author_name     	'Prof Maochun Hong'  
_publ_contact_author_address 
;
Fujian Institute of Research on the Structure of Matter,CAS,China
P.O.Box 143,Fuzhou,Fujian,P.R.China
Fuzhou
Fujian
350002
CHINA
;

_publ_contact_author_email       'HMC@MS.FJIRSM.AC.CN'

_publ_section_title		
;
A novel trinuclear cobalt complex comprising intermediates of single
and double C-S bond cleavage of diethyldithiocarbamate
;

_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C55 H66 Cl Co3 N5 P2 S3'
_chemical_formula_weight          1167.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'   0.0033   0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'   0.0000   0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'   0.1023   0.0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'S'  'S'   0.1246   0.1234
'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'
'Co'  'Co'   0.3494   0.9721
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting            orthorhombic
_symmetry_space_group_name_H-M    Pbca

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'
'-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                    15.471(4)
_cell_length_b                    25.898(9)
_cell_length_c                    28.726(6)
_cell_angle_alpha                 90.00
_cell_angle_beta                  90.00
_cell_angle_gamma                 90.00
_cell_volume                      11510(5)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used	  ?
_cell_measurement_theta_min       1.42
_cell_measurement_theta_max       25.03

_exptl_crystal_description        cubic
_exptl_crystal_colour             black
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.348
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              4856
_exptl_absorpt_coefficient_mu     1.105
_exptl_absorpt_correction_type     'SADABS for Siemens area detector'
_exptl_absorpt_correction_T_min   0.8167
_exptl_absorpt_correction_T_max   1.0000
_exptl_absorpt_process_details    ?

_exptl_special_details
;
Empirical, from equivalent reflections (XEMP in
SHELXTL; Siemens, 1994)
;

_diffrn_ambient_temperature       293(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 CCD'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             42944
_diffrn_reflns_av_R_equivalents   0.1585
_diffrn_reflns_av_sigmaI/netI     0.1489
_diffrn_reflns_limit_h_min        -18
_diffrn_reflns_limit_h_max        17
_diffrn_reflns_limit_k_min        -16
_diffrn_reflns_limit_k_max        30
_diffrn_reflns_limit_l_min        -29
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          1.42
_diffrn_reflns_theta_max          25.03
_reflns_number_total              10124
_reflns_number_gt                 4840
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

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

_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^)+(0.0396P)^2^+33.0248P] 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          10124
_refine_ls_number_parameters      602
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1997
_refine_ls_R_factor_gt            0.0807
_refine_ls_wR_factor_ref          0.1798
_refine_ls_wR_factor_gt           0.1354
_refine_ls_goodness_of_fit_ref    1.069
_refine_ls_restrained_S_all       1.069
_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
Co1 Co 0.33523(7) 0.17915(4) 0.11540(4) 0.0451(3) Uani 1 1 d . . .
Co2 Co 0.26870(7) 0.25872(4) 0.14066(4) 0.0435(3) Uani 1 1 d . . .
Co3 Co 0.41870(6) 0.26853(4) 0.09242(3) 0.0388(3) Uani 1 1 d . . .
P1 P 0.39671(14) 0.10288(9) 0.13268(8) 0.0506(6) Uani 1 1 d . . .
P2 P 0.22783(14) 0.31585(9) 0.19557(8) 0.0513(6) Uani 1 1 d . . .
S1 S 0.29340(14) 0.32389(9) 0.07737(8) 0.0588(6) Uani 1 1 d . . .
S2 S 0.41040(15) 0.19651(10) 0.03916(8) 0.0634(7) Uani 1 1 d . . .
S3 S 0.40280(13) 0.23430(9) 0.16571(7) 0.0499(6) Uani 1 1 d . . .
Cl Cl 0.52687(15) 0.31820(10) 0.06778(9) 0.0774(8) Uani 1 1 d . . .
N1 N 0.1347(5) 0.2829(3) 0.0675(3) 0.065(2) Uani 1 1 d . . .
N2 N 0.2536(4) 0.1570(3) 0.0215(2) 0.0539(19) Uani 1 1 d . . .
N3 N 0.1688(4) 0.1652(3) 0.1647(2) 0.0528(19) Uani 1 1 d . . .
C11 C 0.3835(5) 0.0803(3) 0.1929(3) 0.055(2) Uani 1 1 d . . .
C12 C 0.4074(6) 0.0313(4) 0.2072(3) 0.069(3) Uani 1 1 d . . .
H12A H 0.4301 0.0083 0.1856 0.083 Uiso 1 1 calc R . .
C13 C 0.3985(7) 0.0160(4) 0.2527(4) 0.083(3) Uani 1 1 d . . .
H13A H 0.4140 -0.0173 0.2614 0.099 Uiso 1 1 calc R . .
C14 C 0.3669(7) 0.0494(5) 0.2854(4) 0.092(4) Uani 1 1 d . . .
H14A H 0.3619 0.0394 0.3163 0.110 Uiso 1 1 calc R . .
C15 C 0.3428(7) 0.0980(4) 0.2714(4) 0.092(4) Uani 1 1 d . . .
H15A H 0.3201 0.1210 0.2931 0.110 Uiso 1 1 calc R . .
C16 C 0.3518(6) 0.1130(4) 0.2261(3) 0.068(3) Uani 1 1 d . . .
H16A H 0.3360 0.1464 0.2177 0.081 Uiso 1 1 calc R . .
C21 C 0.3602(6) 0.0482(3) 0.0970(3) 0.060(3) Uani 1 1 d . . .
C22 C 0.3006(6) 0.0116(4) 0.1124(4) 0.075(3) Uani 1 1 d . . .
H22A H 0.2794 0.0133 0.1427 0.090 Uiso 1 1 calc R . .
C23 C 0.2729(8) -0.0274(5) 0.0828(6) 0.107(5) Uani 1 1 d . . .
H23A H 0.2324 -0.0515 0.0927 0.128 Uiso 1 1 calc R . .
C24 C 0.3065(11) -0.0297(5) 0.0382(6) 0.130(7) Uani 1 1 d . . .
H24A H 0.2891 -0.0564 0.0187 0.156 Uiso 1 1 calc R . .
C25 C 0.3636(10) 0.0053(5) 0.0221(4) 0.116(5) Uani 1 1 d . . .
H25A H 0.3847 0.0033 -0.0082 0.139 Uiso 1 1 calc R . .
C26 C 0.3903(7) 0.0449(4) 0.0522(4) 0.087(3) Uani 1 1 d . . .
H26A H 0.4294 0.0695 0.0416 0.105 Uiso 1 1 calc R . .
C31 C 0.5143(6) 0.0961(4) 0.1259(3) 0.058(2) Uani 1 1 d . . .
C32 C 0.5537(6) 0.0494(4) 0.1177(4) 0.094(4) Uani 1 1 d . . .
H32A H 0.5195 0.0202 0.1135 0.113 Uiso 1 1 calc R . .
C33 C 0.6423(8) 0.0445(5) 0.1154(5) 0.111(4) Uani 1 1 d . . .
H33A H 0.6670 0.0124 0.1095 0.134 Uiso 1 1 calc R . .
C34 C 0.6930(7) 0.0860(6) 0.1216(4) 0.097(4) Uani 1 1 d . . .
H34A H 0.7528 0.0826 0.1207 0.116 Uiso 1 1 calc R . .
C35 C 0.6567(7) 0.1331(5) 0.1293(4) 0.094(4) Uani 1 1 d . . .
H35A H 0.6916 0.1620 0.1329 0.113 Uiso 1 1 calc R . .
C36 C 0.5669(6) 0.1379(4) 0.1317(3) 0.069(3) Uani 1 1 d . . .
H36A H 0.5426 0.1702 0.1373 0.083 Uiso 1 1 calc R . .
C41 C 0.1193(6) 0.3438(4) 0.1879(3) 0.060(3) Uani 1 1 d . . .
C42 C 0.0460(7) 0.3280(4) 0.2122(4) 0.084(3) Uani 1 1 d . . .
H42A H 0.0494 0.3025 0.2349 0.101 Uiso 1 1 calc R . .
C43 C -0.0335(7) 0.3516(6) 0.2014(5) 0.102(5) Uani 1 1 d . . .
H43A H -0.0825 0.3422 0.2182 0.123 Uiso 1 1 calc R . .
C44 C -0.0406(10) 0.3880(6) 0.1669(5) 0.110(5) Uani 1 1 d . . .
H44A H -0.0941 0.4026 0.1602 0.132 Uiso 1 1 calc R . .
C45 C 0.0307(8) 0.4028(4) 0.1424(4) 0.092(4) Uani 1 1 d . . .
H45A H 0.0263 0.4276 0.1192 0.111 Uiso 1 1 calc R . .
C46 C 0.1092(6) 0.3806(4) 0.1525(3) 0.069(3) Uani 1 1 d . . .
H46A H 0.1573 0.3903 0.1352 0.083 Uiso 1 1 calc R . .
C51 C 0.2942(6) 0.3754(3) 0.1996(3) 0.058(2) Uani 1 1 d . . .
C52 C 0.3797(6) 0.3746(4) 0.1854(3) 0.072(3) Uani 1 1 d . . .
H52A H 0.4024 0.3451 0.1716 0.087 Uiso 1 1 calc R . .
C53 C 0.4316(7) 0.4177(5) 0.1919(4) 0.094(4) Uani 1 1 d . . .
H53A H 0.4890 0.4171 0.1823 0.113 Uiso 1 1 calc R . .
C54 C 0.3982(8) 0.4617(5) 0.2125(4) 0.099(4) Uani 1 1 d . . .
H54A H 0.4330 0.4905 0.2170 0.119 Uiso 1 1 calc R . .
C55 C 0.3142(8) 0.4623(4) 0.2262(4) 0.101(4) Uani 1 1 d . . .
H55A H 0.2913 0.4918 0.2399 0.121 Uiso 1 1 calc R . .
C56 C 0.2632(7) 0.4198(4) 0.2199(4) 0.089(3) Uani 1 1 d . . .
H56A H 0.2059 0.4208 0.2297 0.107 Uiso 1 1 calc R . .
C61 C 0.2295(6) 0.2966(4) 0.2571(3) 0.064(3) Uani 1 1 d . . .
C62 C 0.2829(7) 0.2556(4) 0.2694(3) 0.069(3) Uani 1 1 d . . .
H62A H 0.3111 0.2367 0.2465 0.083 Uiso 1 1 calc R . .
C63 C 0.2937(8) 0.2431(4) 0.3158(4) 0.089(3) Uani 1 1 d . . .
H63A H 0.3312 0.2165 0.3239 0.107 Uiso 1 1 calc R . .
C64 C 0.2507(10) 0.2691(5) 0.3499(4) 0.104(4) Uani 1 1 d . . .
H64A H 0.2571 0.2596 0.3809 0.125 Uiso 1 1 calc R . .
C65 C 0.1989(9) 0.3086(6) 0.3380(4) 0.112(5) Uani 1 1 d . . .
H65A H 0.1690 0.3263 0.3611 0.134 Uiso 1 1 calc R . .
C66 C 0.1889(8) 0.3235(5) 0.2919(4) 0.100(4) Uani 1 1 d . . .
H66A H 0.1546 0.3518 0.2846 0.120 Uiso 1 1 calc R . .
C71 C 0.2074(5) 0.2839(3) 0.0915(3) 0.044(2) Uani 1 1 d . . .
C72 C 0.1195(7) 0.3209(6) 0.0268(4) 0.114(5) Uani 1 1 d . . .
H72A H 0.0585 0.3287 0.0235 0.137 Uiso 1 1 calc R . .
H72B H 0.1507 0.3529 0.0320 0.137 Uiso 1 1 calc R . .
C73 C 0.1512(10) 0.2953(6) -0.0134(6) 0.171(7) Uani 1 1 d . . .
H73A H 0.1432 0.3169 -0.0402 0.257 Uiso 1 1 calc R . .
H73B H 0.1201 0.2635 -0.0177 0.257 Uiso 1 1 calc R . .
H73C H 0.2116 0.2880 -0.0095 0.257 Uiso 1 1 calc R . .
C74 C 0.0643(6) 0.2486(4) 0.0796(4) 0.085(3) Uani 1 1 d . . .
H74A H 0.0699 0.2129 0.0784 0.102 Uiso 1 1 calc R . .
C75 C -0.0143(7) 0.2731(4) 0.0935(4) 0.106(4) Uani 1 1 d . . .
H75A H -0.0566 0.2473 0.1010 0.159 Uiso 1 1 calc R . .
H75B H -0.0355 0.2942 0.0685 0.159 Uiso 1 1 calc R . .
H75C H -0.0038 0.2942 0.1204 0.159 Uiso 1 1 calc R . .
C81 C 0.3100(5) 0.1710(3) 0.0534(3) 0.046(2) Uani 1 1 d . . .
C82 C 0.2688(6) 0.1651(4) -0.0293(3) 0.072(3) Uani 1 1 d . . .
H82A H 0.2998 0.1973 -0.0335 0.086 Uiso 1 1 calc R . .
H82B H 0.2133 0.1684 -0.0447 0.086 Uiso 1 1 calc R . .
C83 C 0.3192(7) 0.1223(4) -0.0526(3) 0.096(4) Uani 1 1 d . . .
H83A H 0.3267 0.1302 -0.0850 0.145 Uiso 1 1 calc R . .
H83B H 0.2881 0.0903 -0.0496 0.145 Uiso 1 1 calc R . .
H83C H 0.3748 0.1190 -0.0380 0.145 Uiso 1 1 calc R . .
C84 C 0.1690(6) 0.1374(4) 0.0352(3) 0.068(3) Uani 1 1 d . . .
H84A H 0.1247 0.1592 0.0216 0.082 Uiso 1 1 calc R . .
H84B H 0.1638 0.1399 0.0688 0.082 Uiso 1 1 calc R . .
C85 C 0.1526(7) 0.0822(4) 0.0209(4) 0.093(4) Uani 1 1 d . . .
H85A H 0.0960 0.0719 0.0310 0.139 Uiso 1 1 calc R . .
H85B H 0.1951 0.0602 0.0349 0.139 Uiso 1 1 calc R . .
H85C H 0.1561 0.0794 -0.0124 0.139 Uiso 1 1 calc R . .
C91 C 0.2338(5) 0.1918(3) 0.1464(3) 0.043(2) Uani 1 1 d . . .
C92 C 0.1007(6) 0.1907(4) 0.1928(3) 0.070(3) Uani 1 1 d . . .
H92A H 0.0452 0.1849 0.1780 0.084 Uiso 1 1 calc R . .
H92B H 0.1113 0.2276 0.1930 0.084 Uiso 1 1 calc R . .
C93 C 0.0963(7) 0.1716(4) 0.2427(3) 0.098(4) Uani 1 1 d . . .
H93A H 0.0511 0.1896 0.2590 0.146 Uiso 1 1 calc R . .
H93B H 0.1506 0.1780 0.2579 0.146 Uiso 1 1 calc R . .
H93C H 0.0845 0.1352 0.2429 0.146 Uiso 1 1 calc R . .
C94 C 0.1638(6) 0.1085(3) 0.1612(3) 0.070(3) Uani 1 1 d . . .
H94A H 0.2100 0.0869 0.1681 0.084 Uiso 1 1 calc R . .
C95 C 0.0753(4) 0.0883(3) 0.1450(3) 0.092(3) Uani 1 1 d . . .
H95A H 0.0766 0.0513 0.1437 0.138 Uiso 1 1 calc R . .
H95B H 0.0626 0.1018 0.1146 0.138 Uiso 1 1 calc R . .
H95C H 0.0315 0.0992 0.1665 0.138 Uiso 1 1 calc R . .
C001 C 0.0146(4) -0.0394(3) 0.0716(3) 0.225(10) Uani 1 1 d R . .
H00D H 0.0560 -0.0119 0.0695 0.337 Uiso 1 1 d R . .
H00E H 0.0371 -0.0663 0.0911 0.337 Uiso 1 1 d R . .
H00F H 0.0034 -0.0528 0.0410 0.337 Uiso 1 1 d R . .
C002 C -0.0604(4) -0.0210(3) 0.0903(3) 0.316(19) Uani 1 1 d R . .
C003 C 0.8888(4) 0.1426(3) 0.0736(3) 0.318(19) Uani 1 1 d R . .
N001 N -0.1294(4) -0.0217(3) 0.1036(3) 0.67(4) Uani 1 1 d R . .
N002 N 0.8916(4) 0.1534(3) 0.1071(3) 0.59(3) Uani 1 1 d R . .
C004 C 0.8914(16) 0.1103(9) 0.0304(8) 0.285(14) Uiso 1 1 d . . .
H00A H 0.8819 0.1318 0.0037 0.428 Uiso 1 1 calc R . .
H00B H 0.8471 0.0844 0.0320 0.428 Uiso 1 1 calc R . .
H00C H 0.9469 0.0939 0.0279 0.428 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
Co1 0.0430(6) 0.0434(7) 0.0488(7) 0.0020(6) 0.0011(5) -0.0024(6)
Co2 0.0412(6) 0.0439(7) 0.0452(6) 0.0034(5) 0.0002(5) -0.0031(6)
Co3 0.0335(6) 0.0419(6) 0.0410(6) 0.0065(5) 0.0040(5) -0.0050(5)
P1 0.0466(14) 0.0457(14) 0.0596(15) -0.0017(11) -0.0053(12) -0.0016(11)
P2 0.0513(14) 0.0475(14) 0.0550(15) -0.0019(11) 0.0020(12) -0.0050(12)
S1 0.0499(13) 0.0600(15) 0.0664(15) 0.0202(12) -0.0003(12) -0.0027(12)
S2 0.0560(15) 0.0740(17) 0.0603(15) -0.0095(13) 0.0108(13) -0.0115(13)
S3 0.0465(13) 0.0526(14) 0.0506(13) 0.0024(11) -0.0063(10) -0.0018(12)
Cl 0.0553(15) 0.0819(18) 0.0949(19) 0.0153(15) 0.0098(14) -0.0190(14)
N1 0.049(5) 0.079(6) 0.066(5) 0.016(4) -0.018(4) -0.003(4)
N2 0.052(5) 0.068(5) 0.041(4) -0.008(4) -0.006(4) 0.001(4)
N3 0.046(4) 0.059(5) 0.053(4) 0.005(4) 0.000(4) -0.012(4)
C11 0.049(6) 0.051(6) 0.065(6) 0.012(5) -0.013(5) -0.003(5)
C12 0.075(7) 0.056(6) 0.077(7) 0.011(6) -0.012(6) 0.010(6)
C13 0.085(8) 0.070(8) 0.093(9) 0.031(7) -0.024(7) 0.001(7)
C14 0.097(9) 0.102(10) 0.076(8) 0.032(8) -0.011(7) -0.007(8)
C15 0.125(10) 0.080(9) 0.071(8) 0.019(6) 0.004(7) 0.001(8)
C16 0.083(7) 0.058(7) 0.063(7) 0.006(6) 0.001(6) 0.001(6)
C21 0.061(6) 0.047(6) 0.071(7) -0.005(5) -0.017(5) 0.009(5)
C22 0.071(7) 0.048(6) 0.105(8) -0.001(6) -0.031(6) -0.003(6)
C23 0.097(10) 0.060(8) 0.164(13) 0.012(9) -0.072(11) -0.007(7)
C24 0.186(18) 0.050(8) 0.152(15) -0.026(10) -0.088(14) 0.013(10)
C25 0.180(15) 0.078(9) 0.089(9) -0.030(8) -0.047(10) 0.016(10)
C26 0.093(8) 0.077(8) 0.092(9) -0.029(7) -0.009(7) 0.004(6)
C31 0.049(6) 0.053(6) 0.072(7) -0.003(5) 0.001(5) 0.006(5)
C32 0.044(6) 0.075(8) 0.163(11) -0.006(8) 0.001(7) 0.003(6)
C33 0.084(10) 0.088(10) 0.162(13) -0.025(9) 0.003(9) 0.004(8)
C34 0.054(7) 0.123(11) 0.115(10) -0.002(9) -0.003(7) 0.024(8)
C35 0.049(7) 0.117(11) 0.115(10) -0.003(8) -0.011(6) -0.025(7)
C36 0.061(7) 0.073(7) 0.073(7) -0.014(5) -0.001(5) 0.003(6)
C41 0.052(6) 0.059(6) 0.070(7) -0.015(5) 0.002(5) -0.003(5)
C42 0.061(7) 0.100(9) 0.091(8) -0.032(7) 0.017(6) -0.018(7)
C43 0.044(7) 0.150(14) 0.114(11) -0.076(10) 0.017(7) -0.011(8)
C44 0.082(10) 0.118(13) 0.131(13) -0.061(10) -0.021(10) 0.027(10)
C45 0.081(9) 0.070(8) 0.126(11) -0.017(7) -0.037(8) 0.007(7)
C46 0.064(7) 0.058(7) 0.085(8) -0.009(6) -0.013(6) 0.000(6)
C51 0.062(7) 0.047(6) 0.065(6) 0.004(5) -0.016(5) -0.003(5)
C52 0.057(7) 0.072(7) 0.088(8) -0.010(6) -0.004(6) -0.012(6)
C53 0.071(8) 0.097(10) 0.115(10) 0.000(8) -0.010(7) -0.033(8)
C54 0.088(10) 0.067(9) 0.143(11) 0.004(8) -0.027(9) -0.025(8)
C55 0.077(8) 0.055(8) 0.169(12) -0.027(7) -0.038(8) -0.002(7)
C56 0.068(7) 0.061(7) 0.138(10) -0.029(7) -0.014(7) -0.012(6)
C61 0.077(7) 0.064(7) 0.050(6) -0.007(5) 0.001(5) -0.012(6)
C62 0.104(8) 0.060(7) 0.044(6) 0.001(5) 0.000(6) -0.019(6)
C63 0.133(10) 0.072(8) 0.063(7) 0.000(6) 0.002(7) -0.014(7)
C64 0.166(13) 0.101(10) 0.045(7) 0.003(7) 0.003(8) -0.023(10)
C65 0.137(12) 0.142(13) 0.056(8) -0.019(8) 0.011(8) 0.012(10)
C66 0.124(10) 0.120(10) 0.056(7) -0.017(7) 0.015(7) 0.015(8)
C71 0.049(5) 0.038(5) 0.045(5) -0.003(4) 0.004(4) 0.000(4)
C72 0.066(7) 0.203(16) 0.072(8) -0.014(10) -0.020(7) -0.044(9)
C73 0.193(17) 0.128(14) 0.193(17) 0.030(13) -0.085(15) -0.016(12)
C74 0.039(6) 0.061(7) 0.155(11) 0.021(7) 0.003(6) -0.002(5)
C75 0.088(9) 0.103(10) 0.127(10) -0.003(8) 0.005(8) -0.006(8)
C81 0.053(5) 0.039(5) 0.047(5) -0.001(4) 0.002(4) -0.002(4)
C82 0.064(6) 0.104(9) 0.048(6) 0.004(5) -0.008(5) 0.000(6)
C83 0.127(10) 0.090(9) 0.071(7) -0.019(6) 0.014(7) 0.003(8)
C84 0.052(6) 0.087(8) 0.067(6) 0.006(6) -0.003(5) -0.016(6)
C85 0.078(8) 0.077(8) 0.123(10) -0.007(7) -0.016(7) -0.014(7)
C91 0.042(5) 0.044(5) 0.044(5) 0.006(4) -0.002(4) 0.000(4)
C92 0.058(6) 0.060(6) 0.091(8) -0.007(5) 0.029(6) -0.020(5)
C93 0.107(9) 0.117(10) 0.068(7) -0.003(7) 0.031(7) -0.020(8)
C94 0.063(6) 0.037(6) 0.108(8) 0.009(5) -0.002(6) -0.004(5)
C95 0.084(8) 0.075(8) 0.116(9) 0.001(7) 0.005(7) -0.032(7)
C001 0.28(3) 0.155(18) 0.24(2) -0.014(16) -0.04(2) -0.063(18)
C002 0.18(3) 0.44(5) 0.33(3) -0.24(3) -0.08(2) 0.01(2)
C003 0.051(9) 0.096(14) 0.81(6) 0.07(2) 0.042(19) 0.002(9)
N001 0.21(2) 0.91(8) 0.89(7) -0.76(7) -0.25(3) 0.22(3)
N002 0.55(6) 0.41(5) 0.81(8) -0.13(5) 0.05(5) -0.07(4)

_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 C81 1.834(8) . ?
Co1 C91 1.835(8) . ?
Co1 P1 2.248(3) . ?
Co1 S3 2.285(2) . ?
Co1 Co2 2.4151(16) . ?
Co1 S2 2.520(3) . ?
Co1 Co3 2.7317(16) . ?
Co2 C71 1.821(8) . ?
Co2 C91 1.822(8) . ?
Co2 P2 2.253(2) . ?
Co2 S3 2.285(2) . ?
Co2 S1 2.510(2) . ?
Co2 Co3 2.7148(15) . ?
Co3 Cl 2.226(2) . ?
Co3 S3 2.298(2) . ?
Co3 S2 2.416(3) . ?
Co3 S1 2.449(2) . ?
P1 C11 1.837(9) . ?
P1 C21 1.837(9) . ?
P1 C31 1.838(9) . ?
P2 C61 1.836(9) . ?
P2 C41 1.842(9) . ?
P2 C51 1.857(9) . ?
S1 C71 1.734(8) . ?
S2 C81 1.737(8) . ?
N1 C71 1.320(9) . ?
N1 C74 1.447(11) . ?
N1 C72 1.547(14) . ?
N2 C81 1.318(9) . ?
N2 C84 1.458(10) . ?
N2 C82 1.491(10) . ?
N3 C91 1.327(9) . ?
N3 C94 1.475(10) . ?
N3 C92 1.482(10) . ?
C11 C16 1.368(11) . ?
C11 C12 1.385(11) . ?
C12 C13 1.372(12) . ?
C13 C14 1.365(14) . ?
C14 C15 1.374(14) . ?
C15 C16 1.365(12) . ?
C21 C26 1.370(12) . ?
C21 C22 1.395(12) . ?
C22 C23 1.387(14) . ?
C23 C24 1.384(17) . ?
C24 C25 1.348(18) . ?
C25 C26 1.406(14) . ?
C31 C36 1.365(11) . ?
C31 C32 1.376(12) . ?
C32 C33 1.379(14) . ?
C33 C34 1.341(15) . ?
C34 C35 1.360(14) . ?
C35 C36 1.396(13) . ?
C41 C42 1.392(12) . ?
C41 C46 1.404(12) . ?
C42 C43 1.407(15) . ?
C43 C44 1.374(17) . ?
C44 C45 1.363(16) . ?
C45 C46 1.374(13) . ?
C51 C56 1.375(12) . ?
C51 C52 1.384(12) . ?
C52 C53 1.389(13) . ?
C53 C54 1.383(14) . ?
C54 C55 1.358(14) . ?
C55 C56 1.367(13) . ?
C61 C66 1.372(12) . ?
C61 C62 1.390(12) . ?
C62 C63 1.383(12) . ?
C63 C64 1.361(14) . ?
C64 C65 1.345(15) . ?
C65 C66 1.386(14) . ?
C72 C73 1.420(17) . ?
C74 C75 1.430(12) . ?
C82 C83 1.512(12) . ?
C84 C85 1.509(12) . ?
C92 C93 1.520(12) . ?
C94 C95 1.537(11) . ?
C001 C002 1.3641 . ?
C002 N001 1.1340 . ?
C003 N002 1.0030 . ?
C003 C004 1.50(2) . ?

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
C81 Co1 C91 108.0(3) . . ?
C81 Co1 P1 101.7(2) . . ?
C91 Co1 P1 114.4(2) . . ?
C81 Co1 S3 141.5(2) . . ?
C91 Co1 S3 88.4(2) . . ?
P1 Co1 S3 102.47(9) . . ?
C81 Co1 Co2 107.4(2) . . ?
C91 Co1 Co2 48.4(2) . . ?
P1 Co1 Co2 149.75(8) . . ?
S3 Co1 Co2 58.10(6) . . ?
C81 Co1 S2 43.6(2) . . ?
C91 Co1 S2 141.7(2) . . ?
P1 Co1 S2 98.83(9) . . ?
S3 Co1 S2 103.12(9) . . ?
Co2 Co1 S2 107.79(8) . . ?
C81 Co1 Co3 87.9(2) . . ?
C91 Co1 Co3 111.7(2) . . ?
P1 Co1 Co3 126.73(8) . . ?
S3 Co1 Co3 53.62(6) . . ?
Co2 Co1 Co3 63.32(5) . . ?
S2 Co1 Co3 54.59(6) . . ?
C71 Co2 C91 104.8(3) . . ?
C71 Co2 P2 99.3(2) . . ?
C91 Co2 P2 118.5(3) . . ?
C71 Co2 S3 144.7(3) . . ?
C91 Co2 S3 88.7(2) . . ?
P2 Co2 S3 102.47(9) . . ?
C71 Co2 Co1 107.1(2) . . ?
C91 Co2 Co1 48.9(2) . . ?
P2 Co2 Co1 152.90(8) . . ?
S3 Co2 Co1 58.10(6) . . ?
C71 Co2 S1 43.7(2) . . ?
C91 Co2 S1 138.6(2) . . ?
P2 Co2 S1 96.22(9) . . ?
S3 Co2 S1 106.02(8) . . ?
Co1 Co2 S1 106.93(7) . . ?
C71 Co2 Co3 90.9(2) . . ?
C91 Co2 Co3 112.9(2) . . ?
P2 Co2 Co3 122.40(7) . . ?
S3 Co2 Co3 53.89(6) . . ?
Co1 Co2 Co3 64.04(4) . . ?
S1 Co2 Co3 55.75(6) . . ?
Cl Co3 S3 126.49(10) . . ?
Cl Co3 S2 106.54(10) . . ?
S3 Co3 S2 106.07(9) . . ?
Cl Co3 S1 101.58(9) . . ?
S3 Co3 S1 107.63(8) . . ?
S2 Co3 S1 107.34(9) . . ?
Cl Co3 Co2 149.20(9) . . ?
S3 Co3 Co2 53.46(6) . . ?
S2 Co3 Co2 101.86(7) . . ?
S1 Co3 Co2 57.89(6) . . ?
Cl Co3 Co1 157.19(9) . . ?
S3 Co3 Co1 53.20(6) . . ?
S2 Co3 Co1 58.24(7) . . ?
S1 Co3 Co1 99.47(7) . . ?
Co2 Co3 Co1 52.64(4) . . ?
C11 P1 C21 104.2(4) . . ?
C11 P1 C31 100.3(4) . . ?
C21 P1 C31 99.9(4) . . ?
C11 P1 Co1 116.1(3) . . ?
C21 P1 Co1 115.1(3) . . ?
C31 P1 Co1 118.6(3) . . ?
C61 P2 C41 103.6(5) . . ?
C61 P2 C51 99.1(4) . . ?
C41 P2 C51 100.7(4) . . ?
C61 P2 Co2 119.4(3) . . ?
C41 P2 Co2 115.5(3) . . ?
C51 P2 Co2 115.7(3) . . ?
C71 S1 Co3 102.5(3) . . ?
C71 S1 Co2 46.5(3) . . ?
Co3 S1 Co2 66.37(6) . . ?
C81 S2 Co3 101.0(3) . . ?
C81 S2 Co1 46.7(3) . . ?
Co3 S2 Co1 67.17(7) . . ?
Co1 S3 Co2 63.80(7) . . ?
Co1 S3 Co3 73.18(7) . . ?
Co2 S3 Co3 72.65(7) . . ?
C71 N1 C74 121.9(7) . . ?
C71 N1 C72 120.7(8) . . ?
C74 N1 C72 117.3(7) . . ?
C81 N2 C84 120.1(7) . . ?
C81 N2 C82 122.6(7) . . ?
C84 N2 C82 117.1(7) . . ?
C91 N3 C94 122.0(7) . . ?
C91 N3 C92 121.5(7) . . ?
C94 N3 C92 116.3(7) . . ?
C16 C11 C12 117.1(9) . . ?
C16 C11 P1 120.0(7) . . ?
C12 C11 P1 122.9(8) . . ?
C13 C12 C11 121.4(10) . . ?
C14 C13 C12 120.5(10) . . ?
C13 C14 C15 118.5(11) . . ?
C16 C15 C14 120.7(11) . . ?
C15 C16 C11 121.8(10) . . ?
C26 C21 C22 118.7(9) . . ?
C26 C21 P1 117.8(8) . . ?
C22 C21 P1 123.4(8) . . ?
C23 C22 C21 120.2(12) . . ?
C24 C23 C22 118.9(13) . . ?
C25 C24 C23 122.3(14) . . ?
C24 C25 C26 118.1(14) . . ?
C21 C26 C25 121.6(12) . . ?
C36 C31 C32 117.0(8) . . ?
C36 C31 P1 120.1(7) . . ?
C32 C31 P1 122.7(7) . . ?
C31 C32 C33 121.9(10) . . ?
C34 C33 C32 120.1(12) . . ?
C33 C34 C35 119.9(11) . . ?
C34 C35 C36 119.9(11) . . ?
C31 C36 C35 121.1(10) . . ?
C42 C41 C46 118.1(9) . . ?
C42 C41 P2 124.6(8) . . ?
C46 C41 P2 117.0(7) . . ?
C41 C42 C43 118.4(11) . . ?
C44 C43 C42 121.8(13) . . ?
C45 C44 C43 120.0(14) . . ?
C44 C45 C46 119.3(13) . . ?
C45 C46 C41 122.4(11) . . ?
C56 C51 C52 118.1(9) . . ?
C56 C51 P2 121.8(8) . . ?
C52 C51 P2 119.8(7) . . ?
C51 C52 C53 120.0(10) . . ?
C54 C53 C52 120.3(11) . . ?
C55 C54 C53 119.4(11) . . ?
C54 C55 C56 120.3(11) . . ?
C55 C56 C51 121.9(10) . . ?
C66 C61 C62 118.3(9) . . ?
C66 C61 P2 123.9(9) . . ?
C62 C61 P2 117.5(7) . . ?
C63 C62 C61 119.8(10) . . ?
C64 C63 C62 121.2(11) . . ?
C65 C64 C63 118.9(11) . . ?
C64 C65 C66 121.4(12) . . ?
C61 C66 C65 120.3(12) . . ?
N1 C71 S1 122.9(6) . . ?
N1 C71 Co2 147.3(6) . . ?
S1 C71 Co2 89.8(4) . . ?
C73 C72 N1 105.3(13) . . ?
C75 C74 N1 115.8(9) . . ?
N2 C81 S2 122.1(6) . . ?
N2 C81 Co1 148.1(6) . . ?
S2 C81 Co1 89.7(4) . . ?
N2 C82 C83 114.3(8) . . ?
N2 C84 C85 114.1(8) . . ?
N3 C91 Co2 139.0(6) . . ?
N3 C91 Co1 138.3(6) . . ?
Co2 C91 Co1 82.7(3) . . ?
N3 C92 C93 113.6(8) . . ?
N3 C94 C95 114.0(7) . . ?
N001 C002 C001 158.0 . . ?
N002 C003 C004 161.7(10) . . ?

_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              25.03
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    0.811
_refine_diff_density_min   -0.483
_refine_diff_density_rms    0.091