# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H31 Co I O P3 S'
_chemical_formula_weight         550.21

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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)/n  '

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

_cell_length_a                   8.7982(18)
_cell_length_b                   15.754(3)
_cell_length_c                   17.424(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.14(3)
_cell_angle_gamma                90.00
_cell_volume                     2390.7(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7050
_cell_measurement_theta_min      4.983
_cell_measurement_theta_max      56.605

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    2.299
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5973
_exptl_absorpt_correction_T_max  0.6318
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11973
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4216
_reflns_number_gt                3726
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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^)+(0.0324P)^2^+1.0993P] 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         4216
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0239
_refine_ls_wR_factor_ref         0.0653
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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
I1 I 0.25907(2) 0.439970(13) 0.148811(12) 0.05533(8) Uani 1 1 d . . .
Co1 Co 0.06138(3) 0.422415(19) 0.261036(19) 0.03097(9) Uani 1 1 d . . .
P3 P -0.03218(8) 0.55781(4) 0.25246(5) 0.04363(17) Uani 1 1 d . . .
P1 P -0.11535(8) 0.37592(4) 0.15715(4) 0.04381(17) Uani 1 1 d . . .
S1 S 0.13708(9) 0.28459(4) 0.27572(5) 0.05127(19) Uani 1 1 d . . .
P2 P 0.26611(8) 0.45336(5) 0.35690(4) 0.04432(17) Uani 1 1 d . . .
C2 C -0.0621(3) 0.31563(16) 0.38151(15) 0.0411(6) Uani 1 1 d . . .
C1 C -0.0690(3) 0.40176(16) 0.34410(15) 0.0411(6) Uani 1 1 d . . .
C7 C 0.0354(3) 0.25579(16) 0.35426(16) 0.0435(6) Uani 1 1 d . . .
C3 C -0.1491(4) 0.2959(2) 0.44405(18) 0.0578(8) Uani 1 1 d . . .
H3 H -0.2140 0.3367 0.4602 0.069 Uiso 1 1 calc R . .
C5 C -0.0388(4) 0.1581(2) 0.4535(2) 0.0681(10) Uani 1 1 d . . .
H5 H -0.0287 0.1051 0.4772 0.082 Uiso 1 1 calc R . .
C6 C 0.0463(3) 0.17513(18) 0.39177(19) 0.0574(8) Uani 1 1 d . . .
H6 H 0.1096 0.1334 0.3757 0.069 Uiso 1 1 calc R . .
C15 C 0.0303(4) 0.6270(2) 0.1750(2) 0.0740(10) Uani 1 1 d . . .
H15A H 0.0138 0.5976 0.1263 0.111 Uiso 1 1 calc R . .
H15B H 0.1374 0.6401 0.1880 0.111 Uiso 1 1 calc R . .
H15C H -0.0283 0.6786 0.1712 0.111 Uiso 1 1 calc R . .
C9 C 0.4273(4) 0.3795(3) 0.3665(3) 0.0859(12) Uani 1 1 d . . .
H9A H 0.4528 0.3664 0.3160 0.129 Uiso 1 1 calc R . .
H9B H 0.3995 0.3283 0.3910 0.129 Uiso 1 1 calc R . .
H9C H 0.5143 0.4050 0.3975 0.129 Uiso 1 1 calc R . .
C14 C -0.2404(4) 0.5728(2) 0.2323(3) 0.0720(10) Uani 1 1 d . . .
H14A H -0.2630 0.6320 0.2245 0.108 Uiso 1 1 calc R . .
H14B H -0.2871 0.5523 0.2753 0.108 Uiso 1 1 calc R . .
H14C H -0.2804 0.5417 0.1864 0.108 Uiso 1 1 calc R . .
C8 C 0.2285(4) 0.4558(3) 0.46278(19) 0.0775(11) Uani 1 1 d . . .
H8A H 0.1947 0.4008 0.4771 0.116 Uiso 1 1 calc R . .
H8B H 0.1506 0.4971 0.4684 0.116 Uiso 1 1 calc R . .
H8C H 0.3214 0.4707 0.4958 0.116 Uiso 1 1 calc R . .
C4 C -0.1371(4) 0.2174(2) 0.4801(2) 0.0700(10) Uani 1 1 d . . .
H4 H -0.1922 0.2047 0.5203 0.084 Uiso 1 1 calc R . .
C16 C 0.0044(5) 0.6247(2) 0.3440(2) 0.0883(13) Uani 1 1 d . . .
H16A H -0.0593 0.6743 0.3380 0.132 Uiso 1 1 calc R . .
H16B H 0.1104 0.6414 0.3529 0.132 Uiso 1 1 calc R . .
H16C H -0.0193 0.5921 0.3873 0.132 Uiso 1 1 calc R . .
C10 C 0.3705(4) 0.5519(2) 0.3464(3) 0.0861(13) Uani 1 1 d . . .
H10A H 0.4646 0.5517 0.3818 0.129 Uiso 1 1 calc R . .
H10B H 0.3087 0.5993 0.3576 0.129 Uiso 1 1 calc R . .
H10C H 0.3931 0.5565 0.2943 0.129 Uiso 1 1 calc R . .
O1 O -0.1519(3) 0.45475(13) 0.36847(15) 0.0696(7) Uani 1 1 d . . .
C11 C -0.2987(4) 0.3457(2) 0.1865(2) 0.0731(10) Uani 1 1 d . . .
H11A H -0.3644 0.3227 0.1428 0.110 Uiso 1 1 calc R . .
H11B H -0.3464 0.3948 0.2055 0.110 Uiso 1 1 calc R . .
H11C H -0.2818 0.3038 0.2268 0.110 Uiso 1 1 calc R . .
C13 C -0.1692(5) 0.4458(2) 0.0693(2) 0.0798(12) Uani 1 1 d . . .
H13A H -0.2388 0.4158 0.0313 0.120 Uiso 1 1 calc R . .
H13B H -0.0783 0.4605 0.0475 0.120 Uiso 1 1 calc R . .
H13C H -0.2176 0.4965 0.0843 0.120 Uiso 1 1 calc R . .
C12 C -0.0703(5) 0.2811(3) 0.1017(3) 0.0940(14) Uani 1 1 d . . .
H12A H -0.0616 0.2324 0.1351 0.141 Uiso 1 1 calc R . .
H12B H 0.0249 0.2899 0.0819 0.141 Uiso 1 1 calc R . .
H12C H -0.1510 0.2719 0.0593 0.141 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
I1 0.05582(13) 0.06186(14) 0.05299(14) -0.00303(9) 0.02391(10) -0.00217(9)
Co1 0.02958(17) 0.03095(17) 0.03261(18) -0.00005(13) 0.00513(13) 0.00299(12)
P3 0.0417(4) 0.0341(3) 0.0542(4) 0.0009(3) 0.0035(3) 0.0063(3)
P1 0.0418(4) 0.0435(4) 0.0441(4) -0.0032(3) -0.0010(3) -0.0068(3)
S1 0.0552(4) 0.0356(3) 0.0665(5) 0.0050(3) 0.0206(4) 0.0121(3)
P2 0.0363(4) 0.0522(4) 0.0422(4) -0.0043(3) -0.0021(3) 0.0028(3)
C2 0.0381(13) 0.0447(14) 0.0396(15) 0.0080(11) 0.0020(11) -0.0032(11)
C1 0.0393(14) 0.0465(14) 0.0382(15) 0.0031(12) 0.0082(11) 0.0035(12)
C7 0.0376(14) 0.0410(14) 0.0484(16) 0.0075(12) -0.0060(12) -0.0042(11)
C3 0.0505(17) 0.072(2) 0.0521(18) 0.0120(15) 0.0103(14) -0.0044(15)
C5 0.064(2) 0.0588(19) 0.074(2) 0.0332(17) -0.0161(18) -0.0188(16)
C6 0.0520(17) 0.0431(15) 0.072(2) 0.0157(15) -0.0101(15) -0.0020(13)
C15 0.073(2) 0.0422(16) 0.108(3) 0.0209(18) 0.018(2) -0.0013(15)
C9 0.0490(19) 0.101(3) 0.099(3) -0.011(2) -0.0186(19) 0.0263(19)
C14 0.0473(18) 0.0582(19) 0.110(3) 0.0113(19) 0.0100(19) 0.0189(14)
C8 0.071(2) 0.115(3) 0.0416(19) -0.0124(19) -0.0055(16) -0.005(2)
C4 0.064(2) 0.085(2) 0.060(2) 0.0302(19) 0.0081(17) -0.0177(19)
C16 0.103(3) 0.060(2) 0.097(3) -0.031(2) -0.006(2) 0.028(2)
C10 0.065(2) 0.079(3) 0.106(3) -0.001(2) -0.018(2) -0.0269(19)
O1 0.0810(16) 0.0581(13) 0.0802(17) 0.0119(11) 0.0481(14) 0.0241(11)
C11 0.0482(18) 0.078(2) 0.089(3) 0.003(2) -0.0055(17) -0.0234(17)
C13 0.091(3) 0.084(3) 0.054(2) 0.0162(18) -0.0223(19) -0.027(2)
C12 0.089(3) 0.088(3) 0.100(3) -0.055(2) -0.005(2) 0.001(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
I1 Co1 2.8087(8) . ?
Co1 C1 1.997(3) . ?
Co1 S1 2.2749(8) . ?
Co1 P3 2.2836(8) . ?
Co1 P2 2.3280(11) . ?
Co1 P1 2.3309(10) . ?
P3 C14 1.831(3) . ?
P3 C15 1.876(3) . ?
P3 C16 1.900(4) . ?
P1 C11 1.823(3) . ?
P1 C12 1.852(3) . ?
P1 C13 1.891(3) . ?
S1 C7 1.796(3) . ?
P2 C9 1.823(3) . ?
P2 C10 1.826(3) . ?
P2 C8 1.920(4) . ?
C2 C7 1.402(4) . ?
C2 C3 1.451(4) . ?
C2 C1 1.503(4) . ?
C1 O1 1.224(3) . ?
C7 C6 1.426(4) . ?
C3 C4 1.384(5) . ?
C5 C4 1.396(5) . ?
C5 C6 1.420(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Co1 S1 87.25(8) . . ?
C1 Co1 P3 87.76(8) . . ?
S1 Co1 P3 174.84(3) . . ?
C1 Co1 P2 88.84(8) . . ?
S1 Co1 P2 86.26(3) . . ?
P3 Co1 P2 94.96(3) . . ?
C1 Co1 P1 97.06(8) . . ?
S1 Co1 P1 86.55(3) . . ?
P3 Co1 P1 92.75(3) . . ?
P2 Co1 P1 170.46(3) . . ?
C1 Co1 I1 175.34(7) . . ?
S1 Co1 I1 88.40(2) . . ?
P3 Co1 I1 96.63(2) . . ?
P2 Co1 I1 89.22(3) . . ?
P1 Co1 I1 84.32(3) . . ?
C14 P3 C15 100.04(17) . . ?
C14 P3 C16 97.81(19) . . ?
C15 P3 C16 104.46(19) . . ?
C14 P3 Co1 118.31(11) . . ?
C15 P3 Co1 116.74(12) . . ?
C16 P3 Co1 116.50(12) . . ?
C11 P1 C12 101.50(19) . . ?
C11 P1 C13 104.44(18) . . ?
C12 P1 C13 95.4(2) . . ?
C11 P1 Co1 112.53(13) . . ?
C12 P1 Co1 119.34(14) . . ?
C13 P1 Co1 120.60(11) . . ?
C7 S1 Co1 99.05(9) . . ?
C9 P2 C10 99.0(2) . . ?
C9 P2 C8 99.34(19) . . ?
C10 P2 C8 103.7(2) . . ?
C9 P2 Co1 116.40(13) . . ?
C10 P2 Co1 117.08(14) . . ?
C8 P2 Co1 118.20(12) . . ?
C7 C2 C3 121.5(2) . . ?
C7 C2 C1 116.7(2) . . ?
C3 C2 C1 121.7(2) . . ?
O1 C1 C2 117.1(2) . . ?
O1 C1 Co1 124.9(2) . . ?
C2 C1 Co1 117.99(18) . . ?
C2 C7 C6 116.7(3) . . ?
C2 C7 S1 118.87(19) . . ?
C6 C7 S1 124.5(2) . . ?
C4 C3 C2 121.2(3) . . ?
C4 C5 C6 122.8(3) . . ?
C5 C6 C7 120.5(3) . . ?
C3 C4 C5 117.3(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.054
_database_code_depnum_ccdc_archive 'CCDC 910929'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex8

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H22 Co I O2 P2 S'
_chemical_formula_weight         502.15

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'
O O 0.0106 0.0060 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pna2(1) '

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

_cell_length_a                   18.283(4)
_cell_length_b                   8.5829(17)
_cell_length_c                   12.412(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1947.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4664
_cell_measurement_theta_min      5.244
_cell_measurement_theta_max      53.525

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    2.738
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10915
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.55
_reflns_number_total             4338
_reflns_number_gt                3866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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^)+(0.0777P)^2^+1.5777P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.99(2)
_refine_ls_number_reflns         4338
_refine_ls_number_parameters     196
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.1042
_refine_ls_wR_factor_gt          0.0980
_refine_ls_goodness_of_fit_ref   0.863
_refine_ls_restrained_S_all      0.863
_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 0.88794(3) 0.23309(6) 0.94135(5) 0.03036(14) Uani 1 1 d . . .
P1 P 0.94760(6) 0.39278(12) 1.05604(11) 0.0373(2) Uani 1 1 d . . .
I1 I 0.76791(2) 0.25091(5) 1.06514(4) 0.05973(13) Uani 1 1 d . . .
S1 S 0.93103(6) 0.02982(12) 1.03536(10) 0.0403(3) Uani 1 1 d . . .
P2 P 0.83324(7) 0.06086(15) 0.83109(11) 0.0415(3) Uani 1 1 d . . .
O1 O 0.9798(2) 0.3045(6) 0.7698(4) 0.0598(11) Uani 1 1 d . . .
C9 C 0.9160(3) 0.5932(5) 1.0513(5) 0.0593(14) Uani 1 1 d . . .
H9A H 0.8641 0.5961 1.0632 0.089 Uiso 1 1 calc R . .
H9B H 0.9270 0.6370 0.9820 0.089 Uiso 1 1 calc R . .
H9C H 0.9402 0.6526 1.1063 0.089 Uiso 1 1 calc R . .
C7 C 0.9724(3) 0.2202(5) 0.8494(4) 0.0382(10) Uani 1 1 d . . .
C6 C 1.0272(2) 0.1023(6) 0.8795(4) 0.0379(9) Uani 1 1 d . . .
C1 C 1.0124(2) 0.0050(5) 0.9667(4) 0.0370(9) Uani 1 1 d . . .
C11 C 0.8922(3) -0.0723(7) 0.7588(4) 0.0534(13) Uani 1 1 d . . .
H11A H 0.9205 -0.1318 0.8092 0.080 Uiso 1 1 calc R . .
H11B H 0.9244 -0.0144 0.7127 0.080 Uiso 1 1 calc R . .
H11C H 0.8629 -0.1415 0.7160 0.080 Uiso 1 1 calc R . .
C10 C 1.0448(3) 0.4140(7) 1.0361(6) 0.0662(17) Uani 1 1 d . . .
H10A H 1.0637 0.4886 1.0866 0.099 Uiso 1 1 calc R . .
H10B H 1.0540 0.4494 0.9640 0.099 Uiso 1 1 calc R . .
H10C H 1.0683 0.3153 1.0472 0.099 Uiso 1 1 calc R . .
C2 C 1.0630(3) -0.1099(6) 0.9948(4) 0.0513(13) Uani 1 1 d . . .
H2 H 1.0537 -0.1767 1.0522 0.062 Uiso 1 1 calc R . .
C3 C 1.1268(3) -0.1232(7) 0.9367(6) 0.0651(16) Uani 1 1 d . . .
H3 H 1.1610 -0.1980 0.9566 0.078 Uiso 1 1 calc R . .
C8 C 0.9412(4) 0.3464(8) 1.1977(5) 0.0636(16) Uani 1 1 d . . .
H8A H 0.9697 0.2550 1.2127 0.095 Uiso 1 1 calc R . .
H8B H 0.8910 0.3274 1.2163 0.095 Uiso 1 1 calc R . .
H8C H 0.9595 0.4322 1.2394 0.095 Uiso 1 1 calc R . .
C13 C 0.7690(4) -0.0744(9) 0.8913(6) 0.083(2) Uani 1 1 d . . .
H13A H 0.7306 -0.0173 0.9262 0.124 Uiso 1 1 calc R . .
H13B H 0.7939 -0.1379 0.9433 0.124 Uiso 1 1 calc R . .
H13C H 0.7485 -0.1397 0.8363 0.124 Uiso 1 1 calc R . .
O2 O 0.8354(3) 0.5012(5) 0.8204(4) 0.0699(12) Uani 1 1 d . . .
C5 C 1.0916(3) 0.0833(7) 0.8196(4) 0.0500(12) Uani 1 1 d . . .
H5 H 1.1004 0.1459 0.7599 0.060 Uiso 1 1 calc R . .
C4 C 1.1412(3) -0.0275(8) 0.8492(5) 0.0634(16) Uani 1 1 d . . .
H4 H 1.1846 -0.0388 0.8108 0.076 Uiso 1 1 calc R . .
C12 C 0.7809(4) 0.1539(8) 0.7246(6) 0.080(2) Uani 1 1 d . . .
H12A H 0.7659 0.0769 0.6730 0.120 Uiso 1 1 calc R . .
H12B H 0.8107 0.2308 0.6895 0.120 Uiso 1 1 calc R . .
H12C H 0.7385 0.2031 0.7549 0.120 Uiso 1 1 calc R . .
C14 C 0.8547(3) 0.3959(6) 0.8672(4) 0.0478(12) 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 0.0310(3) 0.0276(2) 0.0325(3) -0.0025(2) 0.0010(2) -0.00114(19)
P1 0.0430(5) 0.0293(5) 0.0398(6) -0.0042(5) -0.0063(5) -0.0024(4)
I1 0.0460(2) 0.0712(2) 0.0619(2) -0.01965(17) 0.01541(18) 0.00406(14)
S1 0.0480(6) 0.0324(5) 0.0405(6) 0.0065(5) 0.0097(5) 0.0033(4)
P2 0.0368(6) 0.0417(6) 0.0461(6) -0.0118(5) 0.0007(5) -0.0075(5)
O1 0.059(3) 0.062(2) 0.058(3) 0.026(2) 0.0142(18) -0.0002(19)
C9 0.077(3) 0.032(2) 0.069(4) -0.008(3) -0.011(3) 0.001(2)
C7 0.040(2) 0.035(2) 0.039(3) -0.0020(18) 0.0069(19) -0.0069(18)
C6 0.036(2) 0.042(2) 0.036(2) -0.0087(19) -0.0005(16) -0.0049(18)
C1 0.039(2) 0.033(2) 0.039(2) -0.0099(18) -0.0008(17) -0.0001(16)
C11 0.057(3) 0.049(3) 0.054(3) -0.021(2) 0.003(2) -0.004(3)
C10 0.046(3) 0.069(3) 0.083(5) -0.023(4) -0.010(3) -0.013(3)
C2 0.055(3) 0.047(3) 0.052(3) -0.008(2) -0.011(2) 0.015(2)
C3 0.049(3) 0.070(4) 0.076(4) -0.028(4) -0.015(3) 0.024(3)
C8 0.086(4) 0.063(4) 0.042(3) -0.002(3) -0.014(3) -0.015(3)
C13 0.077(5) 0.080(5) 0.092(5) -0.033(4) 0.027(4) -0.048(4)
O2 0.081(3) 0.053(2) 0.075(3) 0.019(2) -0.022(2) 0.012(2)
C5 0.038(2) 0.065(3) 0.048(3) -0.017(2) 0.009(2) -0.007(2)
C4 0.037(3) 0.083(4) 0.070(4) -0.034(3) 0.005(3) 0.005(3)
C12 0.080(5) 0.075(4) 0.085(5) -0.025(4) -0.046(4) 0.017(4)
C14 0.048(3) 0.041(3) 0.055(3) -0.004(2) -0.009(2) 0.001(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
Co1 C14 1.780(5) . ?
Co1 C7 1.923(5) . ?
Co1 S1 2.2419(12) . ?
Co1 P2 2.2492(14) . ?
Co1 P1 2.2571(13) . ?
Co1 I1 2.6832(8) . ?
P1 C8 1.807(6) . ?
P1 C10 1.803(5) . ?
P1 C9 1.816(5) . ?
S1 C1 1.728(4) . ?
P2 C13 1.813(6) . ?
P2 C12 1.817(7) . ?
P2 C11 1.809(5) . ?
O1 C7 1.233(7) . ?
C7 C6 1.473(7) . ?
C6 C1 1.393(7) . ?
C6 C5 1.401(6) . ?
C1 C2 1.396(6) . ?
C2 C3 1.376(8) . ?
C3 C4 1.387(10) . ?
O2 C14 1.131(6) . ?
C5 C4 1.365(8) . ?

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
C14 Co1 C7 90.7(2) . . ?
C14 Co1 S1 179.29(17) . . ?
C7 Co1 S1 88.97(15) . . ?
C14 Co1 P2 92.83(17) . . ?
C7 Co1 P2 87.60(15) . . ?
S1 Co1 P2 87.79(5) . . ?
C14 Co1 P1 90.83(16) . . ?
C7 Co1 P1 91.21(15) . . ?
S1 Co1 P1 88.54(5) . . ?
P2 Co1 P1 176.16(5) . . ?
C14 Co1 I1 88.41(18) . . ?
C7 Co1 I1 178.53(16) . . ?
S1 Co1 I1 91.93(4) . . ?
P2 Co1 I1 91.27(4) . . ?
P1 Co1 I1 89.97(4) . . ?
C8 P1 C10 102.7(3) . . ?
C8 P1 C9 102.7(3) . . ?
C10 P1 C9 102.3(3) . . ?
C8 P1 Co1 116.7(2) . . ?
C10 P1 Co1 116.8(2) . . ?
C9 P1 Co1 113.66(19) . . ?
C1 S1 Co1 98.15(16) . . ?
C13 P2 C12 103.9(4) . . ?
C13 P2 C11 100.7(3) . . ?
C12 P2 C11 103.3(3) . . ?
C13 P2 Co1 117.3(2) . . ?
C12 P2 Co1 112.8(2) . . ?
C11 P2 Co1 116.90(18) . . ?
O1 C7 C6 122.1(5) . . ?
O1 C7 Co1 122.1(4) . . ?
C6 C7 Co1 115.8(3) . . ?
C1 C6 C5 120.4(5) . . ?
C1 C6 C7 118.5(4) . . ?
C5 C6 C7 121.1(5) . . ?
C6 C1 C2 119.3(4) . . ?
C6 C1 S1 118.4(3) . . ?
C2 C1 S1 122.3(4) . . ?
C1 C2 C3 119.2(5) . . ?
C4 C3 C2 121.5(5) . . ?
C4 C5 C6 119.8(6) . . ?
C5 C4 C3 119.7(5) . . ?
O2 C14 Co1 178.1(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.55
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.071
_database_code_depnum_ccdc_archive 'CCDC 910930'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H31 Cl Co O P3 S'
_chemical_formula_weight         458.76

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'
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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   8.937(8)
_cell_length_b                   15.682(13)
_cell_length_c                   17.238(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.86(4)
_cell_angle_gamma                90.00
_cell_volume                     2209(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2324
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      22.42

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    1.210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7938
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'

_exptl_special_details           
; 
 ? 
;

_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  ?
_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            10725
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3899
_reflns_number_gt                2635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_cell_refinement       'APEX2 Software Suite'
_computing_data_reduction        'APEX2 Software Suite'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'

_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^)+(0.1023P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3899
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0861
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1718
_refine_ls_wR_factor_gt          0.1502
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.000
_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 0.30283(7) 0.08689(4) 0.24004(4) 0.0372(2) Uani 1 1 d . . .
Cl1 Cl 0.57730(14) 0.06350(8) 0.34844(7) 0.0478(4) Uani 1 1 d . . .
P2 P 0.21356(18) -0.04922(9) 0.24281(9) 0.0470(4) Uani 1 1 d . . .
P3 P 0.41660(17) 0.05780(9) 0.14655(9) 0.0480(4) Uani 1 1 d . . .
P1 P 0.23429(19) 0.12966(10) 0.34725(9) 0.0529(4) Uani 1 1 d . . .
S1 S 0.36918(19) 0.22606(9) 0.23111(10) 0.0604(4) Uani 1 1 d . . .
O1 O -0.0172(5) 0.0581(3) 0.1202(3) 0.0774(14) Uani 1 1 d . . .
C7 C 0.0902(6) 0.1111(3) 0.1510(3) 0.0457(12) Uani 1 1 d . . .
C6 C 0.0608(7) 0.2003(3) 0.1163(3) 0.0498(13) Uani 1 1 d . . .
C11 C 0.0229(8) -0.0646(4) 0.2580(4) 0.0734(19) Uani 1 1 d . . .
H11A H 0.0279 -0.0323 0.3063 0.110 Uiso 1 1 calc R . .
H11B H 0.0098 -0.1240 0.2672 0.110 Uiso 1 1 calc R . .
H11C H -0.0683 -0.0456 0.2083 0.110 Uiso 1 1 calc R . .
C1 C 0.1883(7) 0.2595(3) 0.1490(3) 0.0506(13) Uani 1 1 d . . .
C3 C 0.0169(10) 0.3635(5) 0.0501(5) 0.076(2) Uani 1 1 d . . .
H3 H 0.0030 0.4183 0.0276 0.092 Uiso 1 1 calc R . .
C16 C 0.5745(9) 0.1340(5) 0.1472(5) 0.098(3) Uani 1 1 d . . .
H16A H 0.5253 0.1887 0.1282 0.147 Uiso 1 1 calc R . .
H16B H 0.6229 0.1139 0.1100 0.147 Uiso 1 1 calc R . .
H16C H 0.6575 0.1389 0.2038 0.147 Uiso 1 1 calc R . .
C8 C 0.3441(11) 0.2203(5) 0.4096(5) 0.112(3) Uani 1 1 d . . .
H8A H 0.4589 0.2076 0.4355 0.167 Uiso 1 1 calc R . .
H8B H 0.3053 0.2321 0.4529 0.167 Uiso 1 1 calc R . .
H8C H 0.3261 0.2692 0.3734 0.167 Uiso 1 1 calc R . .
C15 C 0.2817(9) 0.0611(5) 0.0346(4) 0.089(2) Uani 1 1 d . . .
H15A H 0.2026 0.0160 0.0218 0.134 Uiso 1 1 calc R . .
H15B H 0.3448 0.0540 0.0013 0.134 Uiso 1 1 calc R . .
H15C H 0.2263 0.1150 0.0214 0.134 Uiso 1 1 calc R . .
C9 C 0.0254(9) 0.1637(5) 0.3181(5) 0.092(2) Uani 1 1 d . . .
H9A H -0.0019 0.2067 0.2749 0.137 Uiso 1 1 calc R . .
H9B H 0.0139 0.1868 0.3670 0.137 Uiso 1 1 calc R . .
H9C H -0.0466 0.1159 0.2970 0.137 Uiso 1 1 calc R . .
C12 C 0.3530(8) -0.1199(4) 0.3252(4) 0.0743(19) Uani 1 1 d . . .
H12A H 0.4411 -0.1369 0.3102 0.111 Uiso 1 1 calc R . .
H12B H 0.2945 -0.1695 0.3301 0.111 Uiso 1 1 calc R . .
H12C H 0.3965 -0.0903 0.3785 0.111 Uiso 1 1 calc R . .
C5 C -0.0905(7) 0.2236(4) 0.0519(3) 0.0657(17) Uani 1 1 d . . .
H5 H -0.1762 0.1846 0.0318 0.079 Uiso 1 1 calc R . .
C2 C 0.1633(8) 0.3420(4) 0.1138(4) 0.0645(17) Uani 1 1 d . . .
H2 H 0.2470 0.3821 0.1340 0.077 Uiso 1 1 calc R . .
C4 C -0.1105(10) 0.3066(5) 0.0183(4) 0.086(2) Uani 1 1 d . . .
H4 H -0.2090 0.3228 -0.0250 0.103 Uiso 1 1 calc R . .
C13 C 0.1602(9) -0.1160(4) 0.1471(4) 0.082(2) Uani 1 1 d . . .
H13A H 0.0925 -0.0838 0.0980 0.123 Uiso 1 1 calc R . .
H13B H 0.1019 -0.1656 0.1520 0.123 Uiso 1 1 calc R . .
H13C H 0.2584 -0.1331 0.1414 0.123 Uiso 1 1 calc R . .
C14 C 0.5305(10) -0.0418(5) 0.1613(5) 0.093(2) Uani 1 1 d . . .
H14A H 0.6070 -0.0465 0.2194 0.140 Uiso 1 1 calc R . .
H14B H 0.5885 -0.0423 0.1251 0.140 Uiso 1 1 calc R . .
H14C H 0.4558 -0.0890 0.1473 0.140 Uiso 1 1 calc R . .
C10 C 0.2709(10) 0.0555(4) 0.4346(4) 0.085(2) Uani 1 1 d . . .
H10A H 0.2026 0.0062 0.4140 0.127 Uiso 1 1 calc R . .
H10B H 0.2458 0.0829 0.4777 0.127 Uiso 1 1 calc R . .
H10C H 0.3837 0.0384 0.4581 0.127 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 0.0365(4) 0.0336(4) 0.0365(4) -0.0008(3) 0.0097(3) -0.0016(3)
Cl1 0.0361(7) 0.0525(8) 0.0374(6) -0.0034(5) -0.0030(5) 0.0029(5)
P2 0.0524(8) 0.0370(7) 0.0540(8) -0.0016(6) 0.0240(7) -0.0035(6)
P3 0.0492(8) 0.0509(9) 0.0462(8) -0.0007(6) 0.0217(7) -0.0038(6)
P1 0.0609(9) 0.0496(9) 0.0483(8) -0.0041(7) 0.0223(7) 0.0092(7)
S1 0.0574(9) 0.0391(8) 0.0744(10) 0.0035(7) 0.0160(8) -0.0088(7)
O1 0.052(2) 0.068(3) 0.079(3) 0.003(2) -0.008(2) -0.013(2)
C7 0.043(3) 0.045(3) 0.044(3) -0.003(2) 0.013(2) 0.001(2)
C6 0.057(3) 0.051(3) 0.040(3) 0.008(2) 0.019(3) 0.016(3)
C11 0.067(4) 0.060(4) 0.105(5) -0.005(4) 0.046(4) -0.016(3)
C1 0.066(4) 0.042(3) 0.058(3) 0.002(3) 0.039(3) 0.007(3)
C3 0.100(5) 0.064(4) 0.086(5) 0.035(4) 0.060(4) 0.037(4)
C16 0.095(5) 0.112(6) 0.116(6) -0.026(5) 0.072(5) -0.046(5)
C8 0.146(8) 0.102(6) 0.105(6) -0.066(5) 0.070(6) -0.046(6)
C15 0.084(5) 0.136(7) 0.046(4) -0.008(4) 0.024(4) 0.003(5)
C9 0.096(5) 0.101(6) 0.094(5) 0.011(4) 0.055(5) 0.045(5)
C12 0.085(5) 0.047(3) 0.090(4) 0.014(3) 0.034(4) 0.018(3)
C5 0.059(4) 0.079(5) 0.052(3) 0.014(3) 0.016(3) 0.019(3)
C2 0.088(5) 0.043(3) 0.078(4) 0.016(3) 0.051(4) 0.016(3)
C4 0.091(6) 0.103(6) 0.069(4) 0.039(4) 0.038(4) 0.058(5)
C13 0.102(5) 0.065(4) 0.084(4) -0.030(4) 0.043(4) -0.034(4)
C14 0.116(6) 0.078(5) 0.121(6) 0.016(4) 0.083(5) 0.031(4)
C10 0.117(6) 0.085(5) 0.061(4) 0.011(4) 0.046(4) 0.024(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 C7 1.937(5) . ?
Co1 P1 2.271(2) . ?
Co1 P3 2.272(2) . ?
Co1 S1 2.283(2) . ?
Co1 P2 2.286(2) . ?
Co1 Cl1 2.436(2) . ?
P2 C12 1.835(6) . ?
P2 C11 1.841(6) . ?
P2 C13 1.847(6) . ?
P3 C15 1.816(6) . ?
P3 C14 1.825(7) . ?
P3 C16 1.845(7) . ?
P1 C9 1.806(7) . ?
P1 C8 1.813(7) . ?
P1 C10 1.824(6) . ?
S1 C1 1.743(6) . ?
O1 C7 1.218(6) . ?
C7 C6 1.502(7) . ?
C6 C1 1.399(8) . ?
C6 C5 1.407(7) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C1 C2 1.409(7) . ?
C3 C2 1.368(9) . ?
C3 C4 1.374(11) . ?
C3 H3 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C5 C4 1.406(10) . ?
C5 H5 0.9300 . ?
C2 H2 0.9300 . ?
C4 H4 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

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
C7 Co1 P1 94.94(17) . . ?
C7 Co1 P3 93.10(17) . . ?
P1 Co1 P3 169.05(6) . . ?
C7 Co1 S1 87.57(17) . . ?
P1 Co1 S1 86.29(7) . . ?
P3 Co1 S1 86.63(7) . . ?
C7 Co1 P2 87.74(17) . . ?
P1 Co1 P2 92.72(7) . . ?
P3 Co1 P2 95.02(6) . . ?
S1 Co1 P2 175.11(6) . . ?
C7 Co1 Cl1 176.42(17) . . ?
P1 Co1 Cl1 86.53(8) . . ?
P3 Co1 Cl1 85.03(9) . . ?
S1 Co1 Cl1 89.27(6) . . ?
P2 Co1 Cl1 95.45(6) . . ?
C12 P2 C11 100.9(3) . . ?
C12 P2 C13 101.5(3) . . ?
C11 P2 C13 97.7(3) . . ?
C12 P2 Co1 116.5(2) . . ?
C11 P2 Co1 118.4(2) . . ?
C13 P2 Co1 118.5(2) . . ?
C15 P3 C14 105.4(4) . . ?
C15 P3 C16 99.5(4) . . ?
C14 P3 C16 99.9(4) . . ?
C15 P3 Co1 116.9(3) . . ?
C14 P3 Co1 117.2(2) . . ?
C16 P3 Co1 115.2(3) . . ?
C9 P1 C8 100.6(4) . . ?
C9 P1 C10 103.8(4) . . ?
C8 P1 C10 97.9(4) . . ?
C9 P1 Co1 116.7(3) . . ?
C8 P1 Co1 117.1(3) . . ?
C10 P1 Co1 117.8(2) . . ?
C1 S1 Co1 99.3(2) . . ?
O1 C7 C6 118.8(5) . . ?
O1 C7 Co1 124.0(4) . . ?
C6 C7 Co1 117.1(4) . . ?
C1 C6 C5 120.8(5) . . ?
C1 C6 C7 118.3(5) . . ?
C5 C6 C7 120.9(5) . . ?
P2 C11 H11A 109.5 . . ?
P2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
P2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C1 C2 118.3(5) . . ?
C6 C1 S1 117.7(4) . . ?
C2 C1 S1 124.0(5) . . ?
C2 C3 C4 122.0(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
P3 C16 H16A 109.5 . . ?
P3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
P3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C8 H8A 109.5 . . ?
P1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C15 H15A 109.5 . . ?
P3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
P3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
P1 C9 H9A 109.5 . . ?
P1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
P2 C12 H12A 109.5 . . ?
P2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
P2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C4 C5 C6 119.1(7) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
P2 C13 H13A 109.5 . . ?
P2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
P2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
P3 C14 H14A 109.5 . . ?
P3 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
P3 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
P1 C10 H10A 109.5 . . ?
P1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
P1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 Co1 P2 C12 -175.2(3) . . . . ?
P1 Co1 P2 C12 -80.3(3) . . . . ?
P3 Co1 P2 C12 91.9(3) . . . . ?
S1 Co1 P2 C12 -158.5(8) . . . . ?
Cl1 Co1 P2 C12 6.5(3) . . . . ?
C7 Co1 P2 C11 -54.5(3) . . . . ?
P1 Co1 P2 C11 40.4(3) . . . . ?
P3 Co1 P2 C11 -147.4(3) . . . . ?
S1 Co1 P2 C11 -37.9(8) . . . . ?
Cl1 Co1 P2 C11 127.1(3) . . . . ?
C7 Co1 P2 C13 63.3(3) . . . . ?
P1 Co1 P2 C13 158.1(3) . . . . ?
P3 Co1 P2 C13 -29.6(3) . . . . ?
S1 Co1 P2 C13 79.9(8) . . . . ?
Cl1 Co1 P2 C13 -115.1(3) . . . . ?
C7 Co1 P3 C15 -3.0(3) . . . . ?
P1 Co1 P3 C15 -140.3(4) . . . . ?
S1 Co1 P3 C15 -90.4(3) . . . . ?
P2 Co1 P3 C15 85.0(3) . . . . ?
Cl1 Co1 P3 C15 -180.0(3) . . . . ?
C7 Co1 P3 C14 -129.6(4) . . . . ?
P1 Co1 P3 C14 93.2(4) . . . . ?
S1 Co1 P3 C14 143.0(3) . . . . ?
P2 Co1 P3 C14 -41.6(3) . . . . ?
Cl1 Co1 P3 C14 53.4(3) . . . . ?
C7 Co1 P3 C16 113.3(4) . . . . ?
P1 Co1 P3 C16 -23.9(5) . . . . ?
S1 Co1 P3 C16 25.9(3) . . . . ?
P2 Co1 P3 C16 -158.7(3) . . . . ?
Cl1 Co1 P3 C16 -63.6(3) . . . . ?
C7 Co1 P1 C9 2.4(3) . . . . ?
P3 Co1 P1 C9 139.5(4) . . . . ?
S1 Co1 P1 C9 89.7(3) . . . . ?
P2 Co1 P1 C9 -85.5(3) . . . . ?
Cl1 Co1 P1 C9 179.2(3) . . . . ?
C7 Co1 P1 C8 -116.7(4) . . . . ?
P3 Co1 P1 C8 20.4(5) . . . . ?
S1 Co1 P1 C8 -29.5(4) . . . . ?
P2 Co1 P1 C8 155.3(4) . . . . ?
Cl1 Co1 P1 C8 60.0(4) . . . . ?
C7 Co1 P1 C10 127.0(4) . . . . ?
P3 Co1 P1 C10 -95.9(4) . . . . ?
S1 Co1 P1 C10 -145.8(3) . . . . ?
P2 Co1 P1 C10 39.0(3) . . . . ?
Cl1 Co1 P1 C10 -56.3(3) . . . . ?
C7 Co1 S1 C1 -1.6(2) . . . . ?
P1 Co1 S1 C1 -96.7(2) . . . . ?
P3 Co1 S1 C1 91.6(2) . . . . ?
P2 Co1 S1 C1 -18.2(8) . . . . ?
Cl1 Co1 S1 C1 176.71(19) . . . . ?
P1 Co1 C7 O1 -95.8(5) . . . . ?
P3 Co1 C7 O1 91.7(5) . . . . ?
S1 Co1 C7 O1 178.2(5) . . . . ?
P2 Co1 C7 O1 -3.2(5) . . . . ?
Cl1 Co1 C7 O1 150(2) . . . . ?
P1 Co1 C7 C6 86.7(4) . . . . ?
P3 Co1 C7 C6 -85.9(4) . . . . ?
S1 Co1 C7 C6 0.6(4) . . . . ?
P2 Co1 C7 C6 179.2(4) . . . . ?
Cl1 Co1 C7 C6 -28(3) . . . . ?
O1 C7 C6 C1 -176.7(5) . . . . ?
Co1 C7 C6 C1 1.0(7) . . . . ?
O1 C7 C6 C5 2.8(8) . . . . ?
Co1 C7 C6 C5 -179.6(4) . . . . ?
C5 C6 C1 C2 -2.3(8) . . . . ?
C7 C6 C1 C2 177.1(5) . . . . ?
C5 C6 C1 S1 177.9(4) . . . . ?
C7 C6 C1 S1 -2.6(7) . . . . ?
Co1 S1 C1 C6 2.6(4) . . . . ?
Co1 S1 C1 C2 -177.1(5) . . . . ?
C1 C6 C5 C4 2.4(9) . . . . ?
C7 C6 C5 C4 -177.0(6) . . . . ?
C4 C3 C2 C1 0.2(10) . . . . ?
C6 C1 C2 C3 1.0(8) . . . . ?
S1 C1 C2 C3 -179.2(5) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C6 C5 C4 C3 -1.1(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 910932'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex11

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H33 Co N0 O3 P2 S Si'
_chemical_formula_sum            'C20 H33 Co O3 P2 S Si'
_chemical_formula_weight         502.48

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'
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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   12.503(6)
_cell_length_b                   17.273(8)
_cell_length_c                   13.307(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.846(8)
_cell_angle_gamma                90.00
_cell_volume                     2608(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2710
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      21.90

_exptl_crystal_description       yellow
_exptl_crystal_colour            needle
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12628
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4578
_reflns_number_gt                3217
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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^)+(0.0888P)^2^+1.7137P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4578
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1783
_refine_ls_wR_factor_gt          0.1612
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.000
_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 1.01642(5) 0.67253(3) 0.23591(6) 0.0424(2) Uani 1 1 d . . .
S1 S 0.89861(10) 0.56447(6) 0.18829(11) 0.0486(3) Uani 1 1 d . . .
P2 P 1.03450(12) 0.65944(7) 0.08114(12) 0.0495(4) Uani 1 1 d . . .
P1 P 0.99115(13) 0.68040(8) 0.38771(12) 0.0538(4) Uani 1 1 d . . .
Si1 Si 0.51974(13) 0.51319(9) 0.26039(15) 0.0613(5) Uani 1 1 d . . .
O1 O 0.8738(5) 0.8073(2) 0.1476(4) 0.1013(16) Uani 1 1 d . . .
O2 O 1.2686(4) 0.6683(3) 0.3565(4) 0.0968(16) Uani 1 1 d . . .
O3 O 0.7144(3) 0.3779(2) 0.0799(4) 0.0748(12) Uani 1 1 d . . .
C14 C 0.9692(4) 0.4770(2) 0.2402(4) 0.0403(11) Uani 1 1 d . . .
C13 C 0.8990(4) 0.4103(2) 0.2170(4) 0.0410(11) Uani 1 1 d . . .
C8 C 0.9296(5) 0.7531(3) 0.1829(5) 0.0603(14) Uani 1 1 d . . .
C9 C 1.0889(4) 0.4674(3) 0.2970(4) 0.0475(12) Uani 1 1 d . . .
H9 H 1.1376 0.5107 0.3137 0.057 Uiso 1 1 calc R . .
C20 C 0.3875(5) 0.4546(4) 0.2334(7) 0.105(3) Uani 1 1 d . . .
H20A H 0.3377 0.4544 0.1554 0.158 Uiso 1 1 calc R . .
H20B H 0.3452 0.4763 0.2725 0.158 Uiso 1 1 calc R . .
H20C H 0.4105 0.4025 0.2583 0.158 Uiso 1 1 calc R . .
C7 C 1.1688(5) 0.6684(3) 0.3102(5) 0.0589(14) Uani 1 1 d . . .
C15 C 0.7695(4) 0.4144(3) 0.1628(4) 0.0491(12) Uani 1 1 d . . .
C16 C 0.7103(4) 0.4573(3) 0.2214(5) 0.0537(13) Uani 1 1 d . . .
H16 H 0.7580 0.4790 0.2896 0.064 Uiso 1 1 calc R . .
C12 C 0.9503(5) 0.3382(3) 0.2475(5) 0.0536(13) Uani 1 1 d . . .
H12 H 0.9031 0.2942 0.2285 0.064 Uiso 1 1 calc R . .
C10 C 1.1382(4) 0.3957(3) 0.3296(4) 0.0545(13) Uani 1 1 d . . .
H10 H 1.2195 0.3914 0.3686 0.065 Uiso 1 1 calc R . .
C6 C 1.1095(7) 0.7387(4) 0.0499(6) 0.094(2) Uani 1 1 d . . .
H6A H 1.0655 0.7856 0.0424 0.142 Uiso 1 1 calc R . .
H6B H 1.1160 0.7282 -0.0182 0.142 Uiso 1 1 calc R . .
H6C H 1.1868 0.7445 0.1087 0.142 Uiso 1 1 calc R . .
C5 C 1.1167(5) 0.5762(3) 0.0748(5) 0.0703(16) Uani 1 1 d . . .
H5A H 1.1959 0.5800 0.1309 0.105 Uiso 1 1 calc R . .
H5B H 1.1180 0.5737 0.0032 0.105 Uiso 1 1 calc R . .
H5C H 1.0803 0.5303 0.0867 0.105 Uiso 1 1 calc R . .
C4 C 0.8993(5) 0.6518(3) -0.0404(5) 0.0686(16) Uani 1 1 d . . .
H4A H 0.8572 0.6066 -0.0351 0.103 Uiso 1 1 calc R . .
H4B H 0.9159 0.6476 -0.1044 0.103 Uiso 1 1 calc R . .
H4C H 0.8522 0.6970 -0.0470 0.103 Uiso 1 1 calc R . .
C17 C 0.5980(4) 0.4673(3) 0.1857(5) 0.0597(14) Uani 1 1 d . . .
H17 H 0.5516 0.4494 0.1147 0.072 Uiso 1 1 calc R . .
C3 C 1.0565(6) 0.7640(4) 0.4714(5) 0.086(2) Uani 1 1 d . . .
H3A H 1.1390 0.7658 0.4880 0.129 Uiso 1 1 calc R . .
H3B H 1.0467 0.7610 0.5391 0.129 Uiso 1 1 calc R . .
H3C H 1.0187 0.8100 0.4317 0.129 Uiso 1 1 calc R . .
C11 C 1.0708(5) 0.3310(3) 0.3060(5) 0.0569(14) Uani 1 1 d . . .
H11 H 1.1051 0.2826 0.3288 0.068 Uiso 1 1 calc R . .
C19 C 0.4774(6) 0.6130(4) 0.2097(6) 0.092(2) Uani 1 1 d . . .
H19A H 0.4264 0.6119 0.1321 0.138 Uiso 1 1 calc R . .
H19B H 0.5469 0.6424 0.2215 0.138 Uiso 1 1 calc R . .
H19C H 0.4370 0.6367 0.2493 0.138 Uiso 1 1 calc R . .
C18 C 0.6133(6) 0.5153(5) 0.4082(6) 0.097(2) Uani 1 1 d . . .
H18A H 0.5697 0.5358 0.4467 0.145 Uiso 1 1 calc R . .
H18B H 0.6807 0.5475 0.4220 0.145 Uiso 1 1 calc R . .
H18C H 0.6391 0.4637 0.4338 0.145 Uiso 1 1 calc R . .
C2 C 1.0486(6) 0.6012(4) 0.4813(5) 0.083(2) Uani 1 1 d . . .
H2A H 1.0137 0.5538 0.4444 0.125 Uiso 1 1 calc R . .
H2B H 1.0305 0.6084 0.5440 0.125 Uiso 1 1 calc R . .
H2C H 1.1325 0.5987 0.5059 0.125 Uiso 1 1 calc R . .
C1 C 0.8403(6) 0.6865(4) 0.3683(7) 0.090(2) Uani 1 1 d . . .
H1A H 0.8064 0.7340 0.3310 0.135 Uiso 1 1 calc R . .
H1B H 0.8370 0.6853 0.4391 0.135 Uiso 1 1 calc R . .
H1C H 0.7969 0.6434 0.3245 0.135 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(4) 0.0324(3) 0.0505(4) -0.0039(3) 0.0185(3) -0.0048(3)
S1 0.0383(7) 0.0349(6) 0.0671(8) 0.0034(5) 0.0168(6) -0.0039(5)
P2 0.0532(8) 0.0420(7) 0.0553(8) -0.0053(6) 0.0248(7) -0.0118(6)
P1 0.0624(9) 0.0451(7) 0.0589(9) -0.0010(6) 0.0304(7) 0.0076(6)
Si1 0.0394(8) 0.0544(9) 0.0883(12) 0.0030(8) 0.0251(8) 0.0027(6)
O1 0.140(4) 0.051(2) 0.098(4) 0.014(2) 0.035(3) 0.037(3)
O2 0.048(3) 0.119(4) 0.105(4) -0.031(3) 0.014(3) -0.017(2)
O3 0.056(2) 0.083(3) 0.080(3) -0.024(2) 0.023(2) -0.017(2)
C14 0.044(3) 0.034(2) 0.044(3) -0.0060(19) 0.020(2) -0.0060(19)
C13 0.044(3) 0.033(2) 0.048(3) -0.005(2) 0.021(2) -0.006(2)
C8 0.077(4) 0.041(3) 0.060(3) -0.006(3) 0.026(3) -0.001(3)
C9 0.046(3) 0.040(3) 0.058(3) -0.003(2) 0.023(2) -0.002(2)
C20 0.055(4) 0.082(5) 0.180(9) 0.010(5) 0.051(5) -0.005(3)
C7 0.057(4) 0.055(3) 0.061(4) -0.019(3) 0.022(3) -0.015(3)
C15 0.052(3) 0.040(3) 0.055(3) -0.002(2) 0.022(3) -0.010(2)
C16 0.043(3) 0.054(3) 0.063(3) 0.002(3) 0.022(3) -0.006(2)
C12 0.066(4) 0.036(3) 0.071(4) -0.004(2) 0.041(3) -0.008(2)
C10 0.043(3) 0.055(3) 0.062(3) -0.001(3) 0.019(3) 0.006(2)
C6 0.131(6) 0.082(4) 0.100(5) -0.017(4) 0.078(5) -0.050(4)
C5 0.071(4) 0.079(4) 0.070(4) -0.004(3) 0.039(3) 0.011(3)
C4 0.071(4) 0.068(4) 0.054(3) 0.005(3) 0.014(3) 0.008(3)
C17 0.043(3) 0.058(3) 0.069(4) 0.000(3) 0.015(3) -0.006(2)
C3 0.109(5) 0.069(4) 0.074(4) -0.022(3) 0.034(4) -0.003(4)
C11 0.062(4) 0.040(3) 0.074(4) -0.001(2) 0.033(3) 0.008(2)
C19 0.084(5) 0.062(4) 0.126(7) 0.004(4) 0.041(5) 0.005(3)
C18 0.088(5) 0.120(6) 0.083(5) 0.000(4) 0.036(4) 0.016(4)
C2 0.122(6) 0.076(4) 0.063(4) 0.018(3) 0.049(4) 0.034(4)
C1 0.079(5) 0.096(5) 0.117(6) -0.006(4) 0.063(5) 0.010(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 C8 1.723(6) . ?
Co1 C7 1.741(6) . ?
Co1 P2 2.1759(18) . ?
Co1 P1 2.1761(18) . ?
Co1 S1 2.2958(15) . ?
S1 C14 1.739(5) . ?
P2 C4 1.787(6) . ?
P2 C5 1.790(5) . ?
P2 C6 1.804(6) . ?
P1 C2 1.785(6) . ?
P1 C1 1.795(6) . ?
P1 C3 1.797(6) . ?
Si1 C18 1.818(7) . ?
Si1 C20 1.841(6) . ?
Si1 C17 1.841(6) . ?
Si1 C19 1.846(6) . ?
O1 C8 1.143(6) . ?
O2 C7 1.136(6) . ?
O3 C15 1.205(6) . ?
C14 C9 1.373(6) . ?
C14 C13 1.402(6) . ?
C13 C12 1.381(6) . ?
C13 C15 1.471(6) . ?
C9 C10 1.370(7) . ?
C15 C16 1.481(7) . ?
C16 C17 1.291(7) . ?
C12 C11 1.381(8) . ?
C10 C11 1.356(7) . ?

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
C8 Co1 C7 128.1(3) . . ?
C8 Co1 P2 89.70(19) . . ?
C7 Co1 P2 90.5(2) . . ?
C8 Co1 P1 90.98(19) . . ?
C7 Co1 P1 91.5(2) . . ?
P2 Co1 P1 176.80(6) . . ?
C8 Co1 S1 108.83(19) . . ?
C7 Co1 S1 123.08(17) . . ?
P2 Co1 S1 87.94(5) . . ?
P1 Co1 S1 88.88(6) . . ?
C14 S1 Co1 115.89(16) . . ?
C4 P2 C5 103.9(3) . . ?
C4 P2 C6 103.5(3) . . ?
C5 P2 C6 103.5(3) . . ?
C4 P2 Co1 115.4(2) . . ?
C5 P2 Co1 114.7(2) . . ?
C6 P2 Co1 114.2(2) . . ?
C2 P1 C1 103.6(3) . . ?
C2 P1 C3 103.8(3) . . ?
C1 P1 C3 102.6(3) . . ?
C2 P1 Co1 115.3(2) . . ?
C1 P1 Co1 115.1(3) . . ?
C3 P1 Co1 114.8(2) . . ?
C18 Si1 C20 109.8(4) . . ?
C18 Si1 C17 110.2(3) . . ?
C20 Si1 C17 107.2(3) . . ?
C18 Si1 C19 109.4(4) . . ?
C20 Si1 C19 110.3(3) . . ?
C17 Si1 C19 109.9(3) . . ?
C9 C14 C13 117.3(4) . . ?
C9 C14 S1 125.3(3) . . ?
C13 C14 S1 117.4(3) . . ?
C12 C13 C14 120.4(4) . . ?
C12 C13 C15 117.8(4) . . ?
C14 C13 C15 121.8(4) . . ?
O1 C8 Co1 178.7(6) . . ?
C10 C9 C14 121.7(4) . . ?
O2 C7 Co1 177.3(6) . . ?
O3 C15 C13 120.8(5) . . ?
O3 C15 C16 121.6(5) . . ?
C13 C15 C16 117.2(4) . . ?
C17 C16 C15 125.5(5) . . ?
C13 C12 C11 120.6(4) . . ?
C11 C10 C9 121.3(5) . . ?
C16 C17 Si1 127.0(5) . . ?
C10 C11 C12 118.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.091

_database_code_depnum_ccdc_archive 'CCDC 910935'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H31 Br Co O P3 S'
_chemical_formula_weight         503.22

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 '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)/n  '

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

_cell_length_a                   8.859(4)
_cell_length_b                   15.756(7)
_cell_length_c                   16.177(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.460(7)
_cell_angle_gamma                90.00
_cell_volume                     2239.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3531
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      26.84

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1032
_exptl_absorpt_coefficient_mu    2.860
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5719
_exptl_absorpt_correction_T_max  0.6126
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12493
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.41
_reflns_number_total             4900
_reflns_number_gt                3402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_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^)+(0.0494P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4900
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0951
_refine_ls_wR_factor_gt          0.0852
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_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
Br1 Br 0.75887(4) 0.56339(2) 0.84925(2) 0.05837(13) Uani 1 1 d . . .
Co1 Co 0.93892(4) 0.58356(2) 0.73983(2) 0.03279(12) Uani 1 1 d . . .
P2 P 1.02992(9) 0.44720(5) 0.74520(5) 0.0442(2) Uani 1 1 d . . .
S1 S 0.86459(11) 0.72262(5) 0.72904(6) 0.0561(2) Uani 1 1 d . . .
P3 P 1.11572(10) 0.62716(6) 0.84570(5) 0.0475(2) Uani 1 1 d . . .
P1 P 0.73212(9) 0.55426(5) 0.64517(5) 0.0442(2) Uani 1 1 d . . .
O1 O 1.1452(3) 0.55351(16) 0.62650(17) 0.0722(8) Uani 1 1 d . . .
C7 C 1.0678(3) 0.6055(2) 0.65323(18) 0.0426(7) Uani 1 1 d . . .
C1 C 0.9644(4) 0.75310(19) 0.6478(2) 0.0450(7) Uani 1 1 d . . .
C6 C 1.0604(3) 0.6939(2) 0.61732(19) 0.0432(7) Uani 1 1 d . . .
C2 C 0.9533(4) 0.8355(2) 0.6114(2) 0.0596(10) Uani 1 1 d . . .
H2 H 0.8902 0.8764 0.6302 0.072 Uiso 1 1 calc R . .
C8 C 1.0710(6) 0.7209(3) 0.9047(3) 0.1039(17) Uani 1 1 d . . .
H8A H 1.1505 0.7300 0.9501 0.156 Uiso 1 1 calc R . .
H8B H 0.9762 0.7122 0.9263 0.156 Uiso 1 1 calc R . .
H8C H 1.0628 0.7696 0.8688 0.156 Uiso 1 1 calc R . .
C9 C 1.2996(4) 0.6572(3) 0.8163(3) 0.0810(13) Uani 1 1 d . . .
H9A H 1.3642 0.6775 0.8646 0.121 Uiso 1 1 calc R . .
H9B H 1.2859 0.7013 0.7750 0.121 Uiso 1 1 calc R . .
H9C H 1.3460 0.6088 0.7939 0.121 Uiso 1 1 calc R . .
C13 C 0.9908(5) 0.3801(3) 0.6517(3) 0.0824(13) Uani 1 1 d . . .
H13A H 1.0523 0.3299 0.6587 0.124 Uiso 1 1 calc R . .
H13B H 1.0145 0.4110 0.6039 0.124 Uiso 1 1 calc R . .
H13C H 0.8852 0.3646 0.6438 0.124 Uiso 1 1 calc R . .
C15 C 0.7619(5) 0.5525(3) 0.5354(2) 0.0787(12) Uani 1 1 d . . .
H15A H 0.6684 0.5376 0.5016 0.118 Uiso 1 1 calc R . .
H15B H 0.8387 0.5114 0.5275 0.118 Uiso 1 1 calc R . .
H15C H 0.7942 0.6076 0.5194 0.118 Uiso 1 1 calc R . .
C3 C 1.0376(5) 0.8537(3) 0.5479(3) 0.0757(13) Uani 1 1 d . . .
H3 H 1.0294 0.9074 0.5238 0.091 Uiso 1 1 calc R . .
C5 C 1.1461(4) 0.7151(3) 0.5531(2) 0.0621(10) Uani 1 1 d . . .
H5 H 1.2107 0.6751 0.5342 0.075 Uiso 1 1 calc R . .
C11 C 1.2379(4) 0.4318(2) 0.7625(3) 0.0730(12) Uani 1 1 d . . .
H11A H 1.2811 0.4659 0.8088 0.110 Uiso 1 1 calc R . .
H11B H 1.2807 0.4484 0.7134 0.110 Uiso 1 1 calc R . .
H11C H 1.2603 0.3731 0.7743 0.110 Uiso 1 1 calc R . .
C14 C 0.6276(5) 0.4563(3) 0.6589(3) 0.0840(14) Uani 1 1 d . . .
H14A H 0.5362 0.4552 0.6199 0.126 Uiso 1 1 calc R . .
H14B H 0.6019 0.4539 0.7146 0.126 Uiso 1 1 calc R . .
H14C H 0.6900 0.4084 0.6492 0.126 Uiso 1 1 calc R . .
C4 C 1.1349(5) 0.7947(3) 0.5182(3) 0.0754(12) Uani 1 1 d . . .
H4 H 1.1912 0.8090 0.4756 0.090 Uiso 1 1 calc R . .
C16 C 0.5732(4) 0.6291(3) 0.6405(3) 0.0880(14) Uani 1 1 d . . .
H16A H 0.5991 0.6804 0.6136 0.132 Uiso 1 1 calc R . .
H16B H 0.5528 0.6418 0.6961 0.132 Uiso 1 1 calc R . .
H16C H 0.4844 0.6044 0.6095 0.132 Uiso 1 1 calc R . .
C10 C 1.1646(5) 0.5546(3) 0.9341(2) 0.0786(13) Uani 1 1 d . . .
H10A H 1.2113 0.5044 0.9153 0.118 Uiso 1 1 calc R . .
H10B H 1.0738 0.5392 0.9572 0.118 Uiso 1 1 calc R . .
H10C H 1.2342 0.5822 0.9761 0.118 Uiso 1 1 calc R . .
C12 C 0.9702(5) 0.3777(2) 0.8252(3) 0.0710(11) Uani 1 1 d . . .
H12A H 1.0317 0.3273 0.8295 0.107 Uiso 1 1 calc R . .
H12B H 0.8653 0.3625 0.8104 0.107 Uiso 1 1 calc R . .
H12C H 0.9823 0.4067 0.8778 0.107 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
Br1 0.0643(2) 0.0659(3) 0.0506(2) -0.00408(17) 0.02922(17) -0.00435(17)
Co1 0.0369(2) 0.0313(2) 0.0316(2) -0.00067(16) 0.00989(16) 0.00183(16)
P2 0.0457(5) 0.0365(5) 0.0507(5) 0.0002(4) 0.0072(4) 0.0056(3)
S1 0.0667(6) 0.0377(5) 0.0682(6) 0.0036(4) 0.0252(5) 0.0108(4)
P3 0.0526(5) 0.0456(5) 0.0436(5) -0.0041(4) 0.0040(4) -0.0108(4)
P1 0.0414(4) 0.0503(5) 0.0402(5) -0.0024(4) 0.0031(3) 0.0042(4)
O1 0.0897(19) 0.0633(17) 0.0747(18) 0.0089(13) 0.0530(15) 0.0164(14)
C7 0.0450(18) 0.0464(19) 0.0372(17) 0.0011(14) 0.0085(14) 0.0001(14)
C1 0.0460(18) 0.0373(17) 0.0489(19) 0.0058(14) -0.0048(14) -0.0065(14)
C6 0.0407(17) 0.053(2) 0.0353(17) 0.0106(14) 0.0022(13) -0.0076(14)
C2 0.054(2) 0.045(2) 0.075(3) 0.0172(18) -0.0107(18) -0.0065(16)
C8 0.112(4) 0.095(4) 0.099(4) -0.058(3) -0.009(3) 0.015(3)
C9 0.067(3) 0.094(3) 0.079(3) 0.008(2) 0.000(2) -0.038(2)
C13 0.098(3) 0.063(3) 0.081(3) -0.031(2) -0.006(2) 0.024(2)
C15 0.076(3) 0.118(4) 0.040(2) -0.007(2) -0.0008(19) -0.005(2)
C3 0.069(3) 0.065(3) 0.083(3) 0.040(2) -0.025(2) -0.026(2)
C5 0.059(2) 0.080(3) 0.048(2) 0.0127(19) 0.0084(17) -0.0140(19)
C11 0.056(2) 0.061(3) 0.103(3) 0.008(2) 0.012(2) 0.0180(18)
C14 0.069(3) 0.079(3) 0.097(4) 0.013(2) -0.017(2) -0.026(2)
C4 0.070(3) 0.095(3) 0.061(3) 0.031(2) 0.006(2) -0.027(2)
C16 0.054(2) 0.102(4) 0.103(4) -0.012(3) -0.008(2) 0.033(2)
C10 0.096(3) 0.089(3) 0.044(2) 0.014(2) -0.015(2) -0.030(2)
C12 0.086(3) 0.045(2) 0.084(3) 0.016(2) 0.018(2) -0.0054(19)

_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
Br1 Co1 2.5518(9) . ?
Co1 C7 1.950(3) . ?
Co1 P3 2.2719(11) . ?
Co1 P1 2.2773(11) . ?
Co1 S1 2.2880(13) . ?
Co1 P2 2.2925(12) . ?
P2 C12 1.825(4) . ?
P2 C13 1.840(4) . ?
P2 C11 1.844(4) . ?
S1 C1 1.743(3) . ?
P3 C9 1.818(4) . ?
P3 C8 1.829(4) . ?
P3 C10 1.839(4) . ?
P1 C14 1.828(4) . ?
P1 C15 1.829(4) . ?
P1 C16 1.831(4) . ?
O1 C7 1.185(4) . ?
C7 C6 1.507(4) . ?
C1 C6 1.395(4) . ?
C1 C2 1.424(4) . ?
C6 C5 1.404(4) . ?
C2 C3 1.377(6) . ?
C3 C4 1.394(6) . ?
C5 C4 1.374(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Co1 P3 94.44(10) . . ?
C7 Co1 P1 92.74(10) . . ?
P3 Co1 P1 169.70(3) . . ?
C7 Co1 S1 88.00(10) . . ?
P3 Co1 S1 86.07(4) . . ?
P1 Co1 S1 86.81(4) . . ?
C7 Co1 P2 87.55(10) . . ?
P3 Co1 P2 92.88(4) . . ?
P1 Co1 P2 94.80(4) . . ?
S1 Co1 P2 175.34(4) . . ?
C7 Co1 Br1 176.07(9) . . ?
P3 Co1 Br1 86.94(4) . . ?
P1 Co1 Br1 85.43(4) . . ?
S1 Co1 Br1 88.43(3) . . ?
P2 Co1 Br1 96.05(3) . . ?
C12 P2 C13 101.4(2) . . ?
C12 P2 C11 100.93(19) . . ?
C13 P2 C11 97.3(2) . . ?
C12 P2 Co1 117.15(13) . . ?
C13 P2 Co1 118.63(14) . . ?
C11 P2 Co1 117.94(13) . . ?
C1 S1 Co1 98.75(11) . . ?
C9 P3 C8 100.9(2) . . ?
C9 P3 C10 103.7(2) . . ?
C8 P3 C10 98.1(2) . . ?
C9 P3 Co1 115.80(14) . . ?
C8 P3 Co1 117.56(16) . . ?
C10 P3 Co1 117.91(13) . . ?
C14 P1 C15 104.1(2) . . ?
C14 P1 C16 98.6(2) . . ?
C15 P1 C16 100.2(2) . . ?
C14 P1 Co1 117.75(14) . . ?
C15 P1 Co1 116.81(14) . . ?
C16 P1 Co1 116.37(15) . . ?
O1 C7 C6 119.7(3) . . ?
O1 C7 Co1 124.1(2) . . ?
C6 C7 Co1 116.1(2) . . ?
C6 C1 C2 118.4(3) . . ?
C6 C1 S1 118.3(2) . . ?
C2 C1 S1 123.3(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 C7 118.7(3) . . ?
C5 C6 C7 120.3(3) . . ?
C3 C2 C1 119.0(4) . . ?
C2 C3 C4 122.5(4) . . ?
C4 C5 C6 120.3(4) . . ?
C5 C4 C3 118.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.41
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.073
_database_code_depnum_ccdc_archive 'CCDC 910939'