# 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_I
_chemical_name_systematic        ?
_chemical_name_common            wb17mar15
_chemical_formula_moiety         ?
_chemical_formula_sum            'C17 H38 Co P3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         426.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.0999(12)
_cell_length_b                   15.4996(8)
_cell_length_c                   16.3675(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.642(2)
_cell_angle_gamma                90
_cell_volume                     4462.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.3159
_cell_measurement_theta_max      20.9091
_cell_measurement_temperature    183.(2)

_exptl_crystal_description       diamond
_exptl_crystal_colour            'translucent light brown-gold'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824

_exptl_absorpt_coefficient_mu    1.074
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.88

_exptl_special_details           
;
;

_diffrn_ambient_temperature      183.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            41701
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0155
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         20.92
_diffrn_reflns_theta_full        20.92
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             4732
_reflns_number_gt                4168
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0234
_refine_ls_wR_factor_gt          0.0550
_refine_ls_wR_factor_ref         0.0580
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_number_reflns         4732
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0279P)²+3.0630P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.195
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.03656(18) 0.60105(18) 0.64230(19) 0.0438(8) Uani d . . . 1 . .
H H1A 0.0537 0.5762 0.6987 0.066 Uiso calc U . R 1 . .
H H1B 0.0684 0.5792 0.6061 0.066 Uiso calc U . R 1 . .
H H1C -0.0165 0.5848 0.6187 0.066 Uiso calc U . R 1 . .
C C2 -0.02523(17) 0.7182(2) 0.72897(19) 0.0462(8) Uani d . . . 1 . .
H H2A -0.0751 0.7428 0.703 0.069 Uiso calc U . R 1 . .
H H2B -0.0035 0.7485 0.7818 0.069 Uiso calc U . R 1 . .
H H2C -0.0309 0.6568 0.7405 0.069 Uiso calc U . R 1 . .
C C3 -0.04456(18) 0.6460(2) 0.45718(19) 0.0531(9) Uani d . . . 1 . .
H H3A -0.0873 0.6527 0.4082 0.08 Uiso calc U . R 1 . .
H H3B -0.0479 0.5896 0.4832 0.08 Uiso calc U . R 1 . .
H H3C 0.0034 0.6499 0.4394 0.08 Uiso calc U . R 1 . .
C C4 -0.14556(16) 0.7192(2) 0.5444(2) 0.0531(9) Uani d . . . 1 . .
H H4A -0.158 0.7672 0.5777 0.08 Uiso calc U . R 1 . .
H H4B -0.1504 0.6646 0.5729 0.08 Uiso calc U . R 1 . .
H H4C -0.1805 0.7193 0.4887 0.08 Uiso calc U . R 1 . .
C C5 -0.05711(17) 0.8232(2) 0.46170(18) 0.0482(9) Uani d . . . 1 . .
H H5A -0.0085 0.8332 0.4467 0.072 Uiso calc U . R 1 . .
H H5B -0.0712 0.8746 0.4894 0.072 Uiso calc U . R 1 . .
H H5C -0.0965 0.8111 0.4107 0.072 Uiso calc U . R 1 . .
C C6 -0.05886(19) 0.9198(2) 0.6584(3) 0.0744(12) Uani d . . . 1 . .
H H6A -0.0868 0.8915 0.6954 0.112 Uiso calc U . R 1 . .
H H6B -0.0858 0.9109 0.5997 0.112 Uiso calc U . R 1 . .
H H6C -0.0551 0.9818 0.6707 0.112 Uiso calc U . R 1 . .
C C7 0.0833(2) 0.95311(19) 0.6234(2) 0.0621(10) Uani d . . . 1 . .
H H7A 0.0733 1.0111 0.6421 0.093 Uiso calc U . R 1 . .
H H7B 0.0634 0.9485 0.5625 0.093 Uiso calc U . R 1 . .
H H7C 0.1382 0.9425 0.6373 0.093 Uiso calc U . R 1 . .
C C8 0.0706(2) 0.9103(2) 0.7841(2) 0.0620(10) Uani d . . . 1 . .
H H8A 0.126 0.9037 0.8013 0.093 Uiso calc U . R 1 . .
H H8B 0.0469 0.8757 0.8211 0.093 Uiso calc U . R 1 . .
H H8C 0.0572 0.9711 0.7881 0.093 Uiso calc U . R 1 . .
C C9 0.20652(18) 0.6133(2) 0.73574(19) 0.0493(9) Uani d . . . 1 . .
H H9A 0.2505 0.6089 0.7838 0.074 Uiso calc U . R 1 . .
H H9B 0.2242 0.6192 0.6838 0.074 Uiso calc U . R 1 . .
H H9C 0.1753 0.5611 0.7326 0.074 Uiso calc U . R 1 . .
C C10 0.22544(16) 0.7880(2) 0.7688(2) 0.0505(9) Uani d . . . 1 . .
H H10A 0.2108 0.8363 0.8003 0.076 Uiso calc U . R 1 . .
H H10B 0.2337 0.8091 0.7152 0.076 Uiso calc U . R 1 . .
H H10C 0.2724 0.7619 0.8017 0.076 Uiso calc U . R 1 . .
C C11 0.13861(17) 0.6865(2) 0.85407(17) 0.0447(8) Uani d . . . 1 . .
H H11A 0.1051 0.6367 0.853 0.067 Uiso calc U . R 1 . .
H H11B 0.1163 0.7372 0.8748 0.067 Uiso calc U . R 1 . .
H H11C 0.1884 0.6743 0.8913 0.067 Uiso calc U . R 1 . .
C C12 0.19025(15) 0.68844(17) 0.53814(15) 0.0259(7) Uani d . . . 1 . .
C C13 0.17163(16) 0.60607(18) 0.50615(17) 0.0339(7) Uani d . . . 1 . .
H H13 0.1205 0.5867 0.4966 0.041 Uiso calc U . R 1 . .
C C14 0.22632(18) 0.5521(2) 0.48813(19) 0.0444(8) Uani d . . . 1 . .
H H14 0.2123 0.496 0.4667 0.053 Uiso calc U . R 1 . .
C C15 0.30044(19) 0.5780(2) 0.5006(2) 0.0517(9) Uani d . . . 1 . .
H H15 0.3377 0.5402 0.4883 0.062 Uiso calc U . R 1 . .
C C16 0.32014(17) 0.6597(2) 0.5312(2) 0.0476(9) Uani d . . . 1 . .
H H16 0.3713 0.6786 0.5395 0.057 Uiso calc U . R 1 . .
C C17 0.26578(15) 0.71446(19) 0.55003(17) 0.0333(7) Uani d . . . 1 . .
H H17 0.2803 0.7705 0.5713 0.04 Uiso calc U . R 1 . .
C C18 0.51940(14) 0.62927(17) 0.72498(17) 0.0301(7) Uani d . . . 1 . .
H H18A 0.4666 0.649 0.7156 0.045 Uiso calc U . R 1 . .
H H18B 0.5312 0.591 0.774 0.045 Uiso calc U . R 1 . .
H H18C 0.5262 0.598 0.6753 0.045 Uiso calc U . R 1 . .
C C19 0.53827(15) 0.76339(18) 0.62454(16) 0.0309(7) Uani d . . . 1 . .
H H19A 0.5146 0.7116 0.5953 0.046 Uiso calc U . R 1 . .
H H19B 0.5761 0.786 0.596 0.046 Uiso calc U . R 1 . .
H H19C 0.4992 0.8072 0.6241 0.046 Uiso calc U . R 1 . .
C C20 0.45632(16) 0.72435(19) 0.86671(19) 0.0396(8) Uani d . . . 1 . .
H H20A 0.4144 0.7559 0.8816 0.059 Uiso calc U . R 1 . .
H H20B 0.4939 0.7084 0.9181 0.059 Uiso calc U . R 1 . .
H H20C 0.4365 0.6721 0.8354 0.059 Uiso calc U . R 1 . .
C C21 0.52674(17) 0.88161(19) 0.87680(18) 0.0398(8) Uani d . . . 1 . .
H H21A 0.5379 0.9333 0.8474 0.06 Uiso calc U . R 1 . .
H H21B 0.5717 0.8656 0.9205 0.06 Uiso calc U . R 1 . .
H H21C 0.4842 0.8935 0.9028 0.06 Uiso calc U . R 1 . .
C C22 0.41716(15) 0.83560(19) 0.72868(18) 0.0375(7) Uani d . . . 1 . .
H H22A 0.3936 0.7902 0.6894 0.056 Uiso calc U . R 1 . .
H H22B 0.432 0.8838 0.6972 0.056 Uiso calc U . R 1 . .
H H22C 0.3807 0.8559 0.7602 0.056 Uiso calc U . R 1 . .
C C23 0.72156(18) 0.89393(19) 0.83692(19) 0.0503(9) Uani d . . . 1 . .
H H23A 0.763 0.8522 0.8538 0.075 Uiso calc U . R 1 . .
H H23B 0.6946 0.8999 0.882 0.075 Uiso calc U . R 1 . .
H H23C 0.7425 0.95 0.8262 0.075 Uiso calc U . R 1 . .
C C24 0.71601(17) 0.86486(19) 0.6669(2) 0.0443(8) Uani d . . . 1 . .
H H24A 0.7358 0.9238 0.6677 0.066 Uiso calc U . R 1 . .
H H24B 0.6861 0.8512 0.6102 0.066 Uiso calc U . R 1 . .
H H24C 0.7585 0.8242 0.6825 0.066 Uiso calc U . R 1 . .
C C25 0.59918(18) 0.95335(18) 0.7068(2) 0.0485(9) Uani d . . . 1 . .
H H25A 0.5632 0.9624 0.7423 0.073 Uiso calc U . R 1 . .
H H25B 0.5712 0.9462 0.6482 0.073 Uiso calc U . R 1 . .
H H25C 0.633 1.0034 0.7114 0.073 Uiso calc U . R 1 . .
C C26 0.66873(16) 0.53255(17) 0.72787(18) 0.0367(7) Uani d . . . 1 . .
H H26A 0.6214 0.5095 0.6927 0.055 Uiso calc U . R 1 . .
H H26B 0.6694 0.5233 0.7873 0.055 Uiso calc U . R 1 . .
H H26C 0.7122 0.5029 0.7143 0.055 Uiso calc U . R 1 . .
C C27 0.77542(15) 0.66361(19) 0.75755(19) 0.0373(7) Uani d . . . 1 . .
H H27A 0.8061 0.6257 0.7308 0.056 Uiso calc U . R 1 . .
H H27B 0.7847 0.6496 0.8175 0.056 Uiso calc U . R 1 . .
H H27C 0.7894 0.7238 0.7509 0.056 Uiso calc U . R 1 . .
C C28 0.67471(17) 0.64395(19) 0.59660(17) 0.0389(8) Uani d . . . 1 . .
H H28A 0.683 0.702 0.5768 0.058 Uiso calc U . R 1 . .
H H28B 0.6256 0.6219 0.5646 0.058 Uiso calc U . R 1 . .
H H28C 0.7155 0.6057 0.5885 0.058 Uiso calc U . R 1 . .
C C29 0.66000(14) 0.60068(16) 0.92850(15) 0.0241(6) Uani d . . . 1 . .
C C30 0.59626(15) 0.55545(17) 0.93904(16) 0.0280(7) Uani d . . . 1 . .
H H30 0.5474 0.5809 0.921 0.034 Uiso calc U . R 1 . .
C C31 0.60272(16) 0.47432(17) 0.97518(17) 0.0333(7) Uani d . . . 1 . .
H H31 0.5585 0.4449 0.9818 0.04 Uiso calc U . R 1 . .
C C32 0.67290(18) 0.43588(18) 1.00161(18) 0.0384(8) Uani d . . . 1 . .
H H32 0.6773 0.3803 1.0268 0.046 Uiso calc U . R 1 . .
C C33 0.73631(18) 0.47884(19) 0.99117(18) 0.0414(8) Uani d . . . 1 . .
H H33 0.7849 0.4524 1.0086 0.05 Uiso calc U . R 1 . .
C C34 0.73026(16) 0.56001(18) 0.95555(17) 0.0331(7) Uani d . . . 1 . .
H H34 0.7749 0.5888 0.9493 0.04 Uiso calc U . R 1 . .
Co Co1 0.04505(2) 0.73175(2) 0.64956(2) 0.02081(11) Uani d . . . 1 . .
Co Co2 0.59029(2) 0.73295(2) 0.74598(2) 0.01905(11) Uani d . . . 1 . .
P P1 -0.04807(4) 0.73115(5) 0.53320(5) 0.03137(19) Uani d . . . 1 . .
P P2 0.03679(4) 0.87367(5) 0.67612(5) 0.0324(2) Uani d . . . 1 . .
P P3 0.14986(4) 0.70751(5) 0.74877(4) 0.02676(18) Uani d . . . 1 . .
P P4 0.50122(4) 0.79262(4) 0.80162(4) 0.02610(18) Uani d . . . 1 . .
P P5 0.65570(4) 0.85627(4) 0.74166(4) 0.02521(18) Uani d . . . 1 . .
P P6 0.67478(4) 0.64809(4) 0.70800(4) 0.02392(18) Uani d . . . 1 . .
S S1 0.12423(4) 0.76462(4) 0.55838(4) 0.02944(18) Uani d . . . 1 . .
S S2 0.65666(4) 0.70774(4) 0.88893(4) 0.02509(17) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 Co1 . 2.033(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Co1 . 2.033(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 P1 . 1.826(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 P1 . 1.826(3) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 P1 . 1.828(3) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 P2 . 1.832(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 P2 . 1.820(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 P2 . 1.820(3) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 P3 . 1.826(3) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 P3 . 1.823(3) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 P3 . 1.812(3) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 C13 . 1.391(4) ?
C12 C17 . 1.394(4) ?
C12 S1 . 1.766(3) ?
C13 C14 . 1.380(4) ?
C13 H13 . 0.95 ?
C14 C15 . 1.369(4) ?
C14 H14 . 0.95 ?
C15 C16 . 1.377(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.388(4) ?
C16 H16 . 0.95 ?
C17 H17 . 0.95 ?
C18 Co2 . 2.034(2) ?
C18 H18A . 0.98 ?
C18 H18B . 0.98 ?
C18 H18C . 0.98 ?
C19 Co2 . 2.044(2) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 P4 . 1.823(3) ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
C21 P4 . 1.834(3) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 P4 . 1.824(3) ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 P5 . 1.821(3) ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 P5 . 1.827(3) ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 P5 . 1.833(3) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 P6 . 1.828(3) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 P6 . 1.827(3) ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 P6 . 1.824(3) ?
C28 H28A . 0.98 ?
C28 H28B . 0.98 ?
C28 H28C . 0.98 ?
C29 C34 . 1.395(4) ?
C29 C30 . 1.395(4) ?
C29 S2 . 1.777(3) ?
C30 C31 . 1.383(4) ?
C30 H30 . 0.95 ?
C31 C32 . 1.377(4) ?
C31 H31 . 0.95 ?
C32 C33 . 1.372(4) ?
C32 H32 . 0.95 ?
C33 C34 . 1.380(4) ?
C33 H33 . 0.95 ?
C34 H34 . 0.95 ?
Co1 P3 . 2.2189(8) ?
Co1 P1 . 2.2258(8) ?
Co1 P2 . 2.2541(8) ?
Co1 S1 . 2.3558(8) ?
Co2 P6 . 2.2144(7) ?
Co2 P4 . 2.2308(8) ?
Co2 P5 . 2.2581(7) ?
Co2 S2 . 2.3968(7) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 C1 H1A . . 109.5 ?
Co1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Co1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Co1 C2 H2A . . 109.5 ?
Co1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Co1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
P1 C3 H3A . . 109.5 ?
P1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
P1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
P1 C4 H4A . . 109.5 ?
P1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
P1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
P1 C5 H5A . . 109.5 ?
P1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
P1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
P2 C6 H6A . . 109.5 ?
P2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
P2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
P2 C7 H7A . . 109.5 ?
P2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
P2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
P2 C8 H8A . . 109.5 ?
P2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
P2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
P3 C9 H9A . . 109.5 ?
P3 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
P3 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
P3 C10 H10A . . 109.5 ?
P3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
P3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
P3 C11 H11A . . 109.5 ?
P3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
P3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C13 C12 C17 . . 117.4(2) ?
C13 C12 S1 . . 124.7(2) ?
C17 C12 S1 . . 117.7(2) ?
C14 C13 C12 . . 121.0(3) ?
C14 C13 H13 . . 119.5 ?
C12 C13 H13 . . 119.5 ?
C15 C14 C13 . . 121.2(3) ?
C15 C14 H14 . . 119.4 ?
C13 C14 H14 . . 119.4 ?
C14 C15 C16 . . 118.9(3) ?
C14 C15 H15 . . 120.5 ?
C16 C15 H15 . . 120.5 ?
C15 C16 C17 . . 120.5(3) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C16 C17 C12 . . 121.0(3) ?
C16 C17 H17 . . 119.5 ?
C12 C17 H17 . . 119.5 ?
Co2 C18 H18A . . 109.5 ?
Co2 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
Co2 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
Co2 C19 H19A . . 109.5 ?
Co2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
Co2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
P4 C20 H20A . . 109.5 ?
P4 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
P4 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
P4 C21 H21A . . 109.5 ?
P4 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
P4 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
P4 C22 H22A . . 109.5 ?
P4 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
P4 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
P5 C23 H23A . . 109.5 ?
P5 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
P5 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
P5 C24 H24A . . 109.5 ?
P5 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
P5 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
P5 C25 H25A . . 109.5 ?
P5 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
P5 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
P6 C26 H26A . . 109.5 ?
P6 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
P6 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
P6 C27 H27A . . 109.5 ?
P6 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
P6 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
P6 C28 H28A . . 109.5 ?
P6 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
P6 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
C34 C29 C30 . . 116.9(2) ?
C34 C29 S2 . . 119.2(2) ?
C30 C29 S2 . . 123.8(2) ?
C31 C30 C29 . . 121.4(3) ?
C31 C30 H30 . . 119.3 ?
C29 C30 H30 . . 119.3 ?
C32 C31 C30 . . 120.4(3) ?
C32 C31 H31 . . 119.8 ?
C30 C31 H31 . . 119.8 ?
C33 C32 C31 . . 119.2(3) ?
C33 C32 H32 . . 120.4 ?
C31 C32 H32 . . 120.4 ?
C32 C33 C34 . . 120.6(3) ?
C32 C33 H33 . . 119.7 ?
C34 C33 H33 . . 119.7 ?
C33 C34 C29 . . 121.5(3) ?
C33 C34 H34 . . 119.3 ?
C29 C34 H34 . . 119.3 ?
C2 Co1 C1 . . 83.36(13) ?
C2 Co1 P3 . . 94.05(9) ?
C1 Co1 P3 . . 85.06(9) ?
C2 Co1 P1 . . 94.87(9) ?
C1 Co1 P1 . . 85.09(9) ?
P3 Co1 P1 . . 165.85(3) ?
C2 Co1 P2 . . 84.12(10) ?
C1 Co1 P2 . . 167.47(9) ?
P3 Co1 P2 . . 96.22(3) ?
P1 Co1 P2 . . 95.61(3) ?
C2 Co1 S1 . . 173.42(10) ?
C1 Co1 S1 . . 103.14(9) ?
P3 Co1 S1 . . 87.56(3) ?
P1 Co1 S1 . . 84.83(3) ?
P2 Co1 S1 . . 89.37(3) ?
C18 Co2 C19 . . 83.71(11) ?
C18 Co2 P6 . . 86.17(8) ?
C19 Co2 P6 . . 93.11(8) ?
C18 Co2 P4 . . 84.76(8) ?
C19 Co2 P4 . . 95.16(8) ?
P6 Co2 P4 . . 166.98(3) ?
C18 Co2 P5 . . 167.88(8) ?
C19 Co2 P5 . . 84.20(8) ?
P6 Co2 P5 . . 95.29(3) ?
P4 Co2 P5 . . 95.54(3) ?
C18 Co2 S2 . . 100.78(8) ?
C19 Co2 S2 . . 175.50(8) ?
P6 Co2 S2 . . 87.53(3) ?
P4 Co2 S2 . . 85.01(3) ?
P5 Co2 S2 . . 91.31(3) ?
C3 P1 C4 . . 100.64(15) ?
C3 P1 C5 . . 98.06(16) ?
C4 P1 C5 . . 101.60(15) ?
C3 P1 Co1 . . 116.43(11) ?
C4 P1 Co1 . . 117.98(11) ?
C5 P1 Co1 . . 118.69(11) ?
C8 P2 C7 . . 99.33(17) ?
C8 P2 C6 . . 96.95(16) ?
C7 P2 C6 . . 100.75(18) ?
C8 P2 Co1 . . 117.98(11) ?
C7 P2 Co1 . . 120.64(11) ?
C6 P2 Co1 . . 116.99(13) ?
C11 P3 C10 . . 101.51(15) ?
C11 P3 C9 . . 99.18(14) ?
C10 P3 C9 . . 98.64(15) ?
C11 P3 Co1 . . 117.25(10) ?
C10 P3 Co1 . . 119.44(11) ?
C9 P3 Co1 . . 117.18(10) ?
C20 P4 C22 . . 100.16(14) ?
C20 P4 C21 . . 96.95(14) ?
C22 P4 C21 . . 101.75(13) ?
C20 P4 Co2 . . 117.56(10) ?
C22 P4 Co2 . . 117.11(10) ?
C21 P4 Co2 . . 119.60(10) ?
C23 P5 C24 . . 100.16(15) ?
C23 P5 C25 . . 101.99(15) ?
C24 P5 C25 . . 96.29(14) ?
C23 P5 Co2 . . 119.13(10) ?
C24 P5 Co2 . . 118.89(10) ?
C25 P5 Co2 . . 116.51(11) ?
C28 P6 C27 . . 102.35(14) ?
C28 P6 C26 . . 99.06(13) ?
C27 P6 C26 . . 98.35(13) ?
C28 P6 Co2 . . 117.63(10) ?
C27 P6 Co2 . . 118.65(10) ?
C26 P6 Co2 . . 117.24(10) ?
C12 S1 Co1 . . 120.92(9) ?
C29 S2 Co2 . . 118.30(9) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C17 C12 C13 C14 . . . . 0.9(4) ?
S1 C12 C13 C14 . . . . 176.6(2) ?
C12 C13 C14 C15 . . . . -0.4(5) ?
C13 C14 C15 C16 . . . . -0.4(5) ?
C14 C15 C16 C17 . . . . 0.7(5) ?
C15 C16 C17 C12 . . . . -0.3(5) ?
C13 C12 C17 C16 . . . . -0.5(4) ?
S1 C12 C17 C16 . . . . -176.6(2) ?
C34 C29 C30 C31 . . . . 0.4(4) ?
S2 C29 C30 C31 . . . . -175.8(2) ?
C29 C30 C31 C32 . . . . -0.2(4) ?
C30 C31 C32 C33 . . . . -0.4(4) ?
C31 C32 C33 C34 . . . . 0.8(4) ?
C32 C33 C34 C29 . . . . -0.5(4) ?
C30 C29 C34 C33 . . . . -0.1(4) ?
S2 C29 C34 C33 . . . . 176.3(2) ?
C13 C12 S1 Co1 . . . . 57.1(3) ?
C17 C12 S1 Co1 . . . . -127.10(19) ?
C34 C29 S2 Co2 . . . . 118.1(2) ?
C30 C29 S2 Co2 . . . . -65.8(2) ?

_database_code_depnum_ccdc_archive 'CCDC 1007027'
#######################################################################
#
#                 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_I
_chemical_name_systematic        ?
_chemical_name_common            wb20mad14
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H33 Co N P3 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         375.29

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_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                   8.8277(3)
_cell_length_b                   13.5957(5)
_cell_length_c                   15.9916(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.6020(12)
_cell_angle_gamma                90
_cell_volume                     1918.54(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9883
_cell_measurement_theta_min      2.5484
_cell_measurement_theta_max      29.2709
_cell_measurement_temperature    183.(2)

_exptl_crystal_description       diamond
_exptl_crystal_colour            'clear light gold-brown'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800

_exptl_absorpt_coefficient_mu    1.241
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.78

_exptl_special_details           
;
;

_diffrn_ambient_temperature      183.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            24335
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19

_refine_special_details          
;
;

_reflns_number_total             3913
_reflns_number_gt                3648
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0209
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0590
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.007
_refine_ls_number_reflns         3913
_refine_ls_number_parameters     174
_refine_ls_number_restraints     52
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0388P)²+0.4818P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.53646(16) 0.15026(10) 0.99882(9) 0.0308(3) Uani d U . . 1 . .
H H1A 0.4478 0.1837 0.974 0.046 Uiso calc U . R 1 . .
H H1B 0.5414 0.1625 1.0592 0.046 Uiso calc U . R 1 . .
H H1C 0.5281 0.0794 0.9885 0.046 Uiso calc U . R 1 . .
C C2 0.83364(17) 0.10818(10) 1.02576(9) 0.0320(3) Uani d U . . 1 . .
H H2A 0.8747 0.1444 1.0743 0.048 Uiso calc U . R 1 . .
H H2B 0.9165 0.0754 0.9972 0.048 Uiso calc U . R 1 . .
H H2C 0.7611 0.0588 1.0444 0.048 Uiso calc U . R 1 . .
C C3 1.09745(18) 0.28312(13) 0.99008(12) 0.0463(4) Uani d U . . 1 . .
H H3A 1.1138 0.2296 1.0304 0.069 Uiso calc U . R 1 . .
H H3B 1.0565 0.3406 1.0187 0.069 Uiso calc U . R 1 . .
H H3C 1.194 0.3006 0.9652 0.069 Uiso calc U . R 1 . .
C C4 1.08412(17) 0.14763(13) 0.86369(11) 0.0427(4) Uani d U . . 1 . .
H H4A 1.0347 0.1199 0.8134 0.064 Uiso calc U . R 1 . .
H H4B 1.101 0.0954 0.9052 0.064 Uiso calc U . R 1 . .
H H4C 1.1816 0.1766 0.8491 0.064 Uiso calc U . R 1 . .
C C5 0.97861(19) 0.34029(13) 0.82960(12) 0.0494(4) Uani d U . . 1 . .
H H5A 1.0858 0.3556 0.8219 0.074 Uiso calc U . R 1 . .
H H5B 0.926 0.3992 0.8488 0.074 Uiso calc U . R 1 . .
H H5C 0.9326 0.3183 0.7764 0.074 Uiso calc U . R 1 . .
C C6 0.76384(16) -0.03371(11) 0.86128(10) 0.0363(3) Uani d U . . 1 . .
H H6A 0.7216 -0.0634 0.9114 0.054 Uiso calc U . R 1 . .
H H6B 0.8744 -0.03 0.8679 0.054 Uiso calc U . R 1 . .
H H6C 0.7369 -0.0741 0.8123 0.054 Uiso calc U . R 1 . .
C C7 0.74341(19) 0.12315(14) 0.74116(9) 0.0423(4) Uani d U . . 1 . .
H H7A 0.7042 0.0742 0.7011 0.063 Uiso calc U . R 1 . .
H H7B 0.8542 0.1252 0.7392 0.063 Uiso calc U . R 1 . .
H H7C 0.702 0.188 0.7267 0.063 Uiso calc U . R 1 . .
C C8 0.48737(16) 0.06391(12) 0.82306(9) 0.0359(3) Uani d U . . 1 . .
H H8A 0.4786 0.023 0.7727 0.054 Uiso calc U . R 1 . .
H H8B 0.4331 0.126 0.8135 0.054 Uiso calc U . R 1 . .
H H8C 0.4433 0.029 0.8702 0.054 Uiso calc U . R 1 . .
C C9 0.78000(18) 0.44468(11) 1.00994(12) 0.0432(4) Uani d U . . 1 . .
H H9A 0.7561 0.4927 1.0533 0.065 Uiso calc U . R 1 . .
H H9B 0.7335 0.4654 0.9564 0.065 Uiso calc U . R 1 . .
H H9C 0.8901 0.4406 1.0046 0.065 Uiso calc U . R 1 . .
C C10 0.51152(17) 0.36308(12) 1.05738(10) 0.0377(3) Uani d U . . 1 . .
H H10A 0.4575 0.3102 1.0856 0.057 Uiso calc U . R 1 . .
H H10B 0.4599 0.378 1.0038 0.057 Uiso calc U . R 1 . .
H H10C 0.513 0.422 1.0927 0.057 Uiso calc U . R 1 . .
C C11 0.7803(2) 0.30878(13) 1.14507(10) 0.0499(4) Uani d U . . 1 . .
H H11A 0.7544 0.3666 1.1784 0.075 Uiso calc U . R 1 . .
H H11B 0.8907 0.3017 1.1443 0.075 Uiso calc U . R 1 . .
H H11C 0.7359 0.2499 1.1698 0.075 Uiso calc U . R 1 . .
C C12 0.52884(14) 0.34289(9) 0.83516(7) 0.0225(3) Uani d U . . 1 . .
Co Co1 0.72796(2) 0.20262(2) 0.94628(2) 0.01921(6) Uani d U . . 1 . .
N N1 0.61537(12) 0.29226(8) 0.87036(7) 0.0253(2) Uani d U . . 1 . .
P P1 0.96275(4) 0.24295(3) 0.90744(2) 0.02739(9) Uani d U . . 1 . .
P P2 0.68699(4) 0.08953(3) 0.84686(2) 0.02422(8) Uani d U . . 1 . .
P P3 0.70592(4) 0.32412(3) 1.03873(2) 0.02487(9) Uani d U . . 1 . .
S S1 0.40519(4) 0.41403(3) 0.78650(2) 0.03342(9) Uani d U . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 Co1 . 2.0371(13) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Co1 . 2.0171(13) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 P1 . 1.8361(16) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 P1 . 1.8327(15) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 P1 . 1.8248(16) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 P2 . 1.8199(15) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 P2 . 1.8333(15) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 P2 . 1.8260(14) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 P3 . 1.8285(15) ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 P3 . 1.8284(15) ?
C10 H10A . 0.98 ?
C10 H10B . 0.98 ?
C10 H10C . 0.98 ?
C11 P3 . 1.8175(16) ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 N1 . 1.1619(17) ?
C12 S1 . 1.6387(13) ?
Co1 N1 . 1.9696(11) ?
Co1 P3 . 2.2291(4) ?
Co1 P2 . 2.2339(4) ?
Co1 P1 . 2.2482(4) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 C1 H1A . . 109.5 ?
Co1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Co1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Co1 C2 H2A . . 109.5 ?
Co1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Co1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
P1 C3 H3A . . 109.5 ?
P1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
P1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
P1 C4 H4A . . 109.5 ?
P1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
P1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
P1 C5 H5A . . 109.5 ?
P1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
P1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
P2 C6 H6A . . 109.5 ?
P2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
P2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
P2 C7 H7A . . 109.5 ?
P2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
P2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
P2 C8 H8A . . 109.5 ?
P2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
P2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
P3 C9 H9A . . 109.5 ?
P3 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
P3 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
P3 C10 H10A . . 109.5 ?
P3 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
P3 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
P3 C11 H11A . . 109.5 ?
P3 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
P3 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
N1 C12 S1 . . 179.24(12) ?
N1 Co1 C2 . . 177.24(5) ?
N1 Co1 C1 . . 93.45(5) ?
C2 Co1 C1 . . 83.81(6) ?
N1 Co1 P3 . . 84.17(3) ?
C2 Co1 P3 . . 95.81(4) ?
C1 Co1 P3 . . 84.06(4) ?
N1 Co1 P2 . . 85.32(3) ?
C2 Co1 P2 . . 94.19(4) ?
C1 Co1 P2 . . 86.18(4) ?
P3 Co1 P2 . . 165.181(15) ?
N1 Co1 P1 . . 97.59(3) ?
C2 Co1 P1 . . 85.16(5) ?
C1 Co1 P1 . . 168.89(4) ?
P3 Co1 P1 . . 95.781(14) ?
P2 Co1 P1 . . 95.935(14) ?
C12 N1 Co1 . . 168.16(10) ?
C5 P1 C4 . . 101.28(8) ?
C5 P1 C3 . . 102.40(9) ?
C4 P1 C3 . . 96.39(8) ?
C5 P1 Co1 . . 117.02(6) ?
C4 P1 Co1 . . 119.10(6) ?
C3 P1 Co1 . . 117.21(6) ?
C6 P2 C8 . . 101.83(7) ?
C6 P2 C7 . . 103.68(8) ?
C8 P2 C7 . . 98.10(7) ?
C6 P2 Co1 . . 119.42(5) ?
C8 P2 Co1 . . 114.56(5) ?
C7 P2 Co1 . . 116.22(6) ?
C11 P3 C10 . . 101.35(8) ?
C11 P3 C9 . . 102.48(9) ?
C10 P3 C9 . . 97.20(7) ?
C11 P3 Co1 . . 119.97(6) ?
C10 P3 Co1 . . 115.00(5) ?
C9 P3 Co1 . . 117.31(6) ?

_database_code_depnum_ccdc_archive 'CCDC 1007028'
#######################################################################
#
#                 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_I
_chemical_name_systematic        ?
_chemical_name_common            wb19mar14
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H48 Co2 N2 P4 S2'
_chemical_formula_iupac          ?
_chemical_formula_weight         598.44

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.2115(12)
_cell_length_b                   8.6027(12)
_cell_length_c                   11.4434(16)
_cell_angle_alpha                103.448(5)
_cell_angle_beta                 102.311(5)
_cell_angle_gamma                105.632(4)
_cell_volume                     723.54(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4949
_cell_measurement_theta_min      2.5845
_cell_measurement_theta_max      24.4701
_cell_measurement_temperature    183.(2)

_exptl_crystal_description       diamond
_exptl_crystal_colour            'clear pale brown-gold'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             316

_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      183.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            8850
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0322
_diffrn_reflns_theta_min         2.58
_diffrn_reflns_theta_max         24.41
_diffrn_reflns_theta_full        24.41
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measured_fraction_theta_full 0.880
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12

_refine_special_details          
;
;

_reflns_number_total             2091
_reflns_number_gt                1767
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0849
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_number_reflns         2091
_refine_ls_number_parameters     135
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0436P)²+0.4734P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.3249(4) 0.2135(4) 0.4088(4) 0.0342(8) Uani d . . . 1 . .
H H1A 0.3638 0.3359 0.4214 0.051 Uiso calc U . R 1 . .
H H1B 0.4211 0.1844 0.4555 0.051 Uiso calc U . R 1 . .
H H1C 0.2217 0.1815 0.4393 0.051 Uiso calc U . R 1 . .
C C2 0.4479(4) -0.0218(4) 0.2471(4) 0.0299(8) Uani d . . . 1 . .
H H2A 0.3922 -0.1454 0.2134 0.045 Uiso calc U . R 1 . .
H H2B 0.5113 0.0098 0.3366 0.045 Uiso calc U . R 1 . .
H H2C 0.5315 0.0166 0.2017 0.045 Uiso calc U . R 1 . .
C C3 0.4225(5) 0.5047(4) 0.2283(5) 0.0446(11) Uani d . . . 1 . .
H H3A 0.5187 0.5867 0.2137 0.067 Uiso calc U . R 1 . .
H H3B 0.4152 0.5491 0.3133 0.067 Uiso calc U . R 1 . .
H H3C 0.3103 0.4856 0.1666 0.067 Uiso calc U . R 1 . .
C C4 0.6830(4) 0.3755(4) 0.3270(4) 0.0383(9) Uani d . . . 1 . .
H H4A 0.7624 0.4728 0.3133 0.057 Uiso calc U . R 1 . .
H H4B 0.7317 0.2826 0.3176 0.057 Uiso calc U . R 1 . .
H H4C 0.6716 0.4089 0.412 0.057 Uiso calc U . R 1 . .
C C5 0.5184(5) 0.2702(5) 0.0640(4) 0.0430(10) Uani d . . . 1 . .
H H5A 0.4125 0.2479 -0.0048 0.064 Uiso calc U . R 1 . .
H H5B 0.5595 0.1724 0.0499 0.064 Uiso calc U . R 1 . .
H H5C 0.6117 0.3712 0.0669 0.064 Uiso calc U . R 1 . .
C C6 -0.1101(5) -0.1073(5) 0.3050(4) 0.0440(10) Uani d . . . 1 . .
H H6A -0.1921 -0.0989 0.2326 0.066 Uiso calc U . R 1 . .
H H6B -0.0766 -0.0046 0.3763 0.066 Uiso calc U . R 1 . .
H H6C -0.1678 -0.2066 0.3278 0.066 Uiso calc U . R 1 . .
C C7 0.1884(5) -0.1952(5) 0.3931(4) 0.0426(10) Uani d . . . 1 . .
H H7A 0.0993 -0.2883 0.4038 0.064 Uiso calc U . R 1 . .
H H7B 0.2359 -0.0992 0.4707 0.064 Uiso calc U . R 1 . .
H H7C 0.2847 -0.2336 0.3742 0.064 Uiso calc U . R 1 . .
C C8 -0.0031(5) -0.3270(4) 0.1360(4) 0.0439(10) Uani d . . . 1 . .
H H8A 0.0921 -0.3505 0.1039 0.066 Uiso calc U . R 1 . .
H H8B -0.0924 -0.3176 0.0685 0.066 Uiso calc U . R 1 . .
H H8C -0.0579 -0.4197 0.1664 0.066 Uiso calc U . R 1 . .
C C9 0.0955(4) -0.1094(4) -0.0570(4) 0.0231(7) Uani d . . . 1 . .
Co Co1 0.26003(5) 0.08844(5) 0.22595(4) 0.02308(16) Uani d . . . 1 . .
N N1 0.1802(3) -0.0311(3) 0.0459(3) 0.0256(7) Uani d . . . 1 . .
P P1 0.46552(11) 0.30526(10) 0.21192(9) 0.0274(2) Uani d . . . 1 . .
P P2 0.08733(11) -0.12942(10) 0.26437(9) 0.0285(2) Uani d . . . 1 . .
S S1 -0.03427(10) -0.21937(10) -0.20048(9) 0.0288(2) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 Co1 . 1.997(4) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 Co1 . 2.019(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
C3 P1 . 1.819(3) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 P1 . 1.826(4) ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 P1 . 1.815(4) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 P2 . 1.824(3) ?
C6 H6A . 0.98 ?
C6 H6B . 0.98 ?
C6 H6C . 0.98 ?
C7 P2 . 1.816(4) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 P2 . 1.814(4) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 N1 . 1.164(4) ?
C9 S1 . 1.647(4) ?
Co1 N1 . 1.952(3) ?
Co1 P1 . 2.2160(9) ?
Co1 P2 . 2.2212(9) ?
Co1 S1 2 2.4162(8) ?
S1 Co1 2 2.4162(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Co1 C1 H1A . . 109.5 ?
Co1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
Co1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
Co1 C2 H2A . . 109.5 ?
Co1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
Co1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
P1 C3 H3A . . 109.5 ?
P1 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
P1 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
P1 C4 H4A . . 109.5 ?
P1 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
P1 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
P1 C5 H5A . . 109.5 ?
P1 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
P1 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
P2 C6 H6A . . 109.5 ?
P2 C6 H6B . . 109.5 ?
H6A C6 H6B . . 109.5 ?
P2 C6 H6C . . 109.5 ?
H6A C6 H6C . . 109.5 ?
H6B C6 H6C . . 109.5 ?
P2 C7 H7A . . 109.5 ?
P2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
P2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
P2 C8 H8A . . 109.5 ?
P2 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
P2 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 S1 . . 176.8(3) ?
N1 Co1 C1 . . 175.88(11) ?
N1 Co1 C2 . . 89.41(13) ?
C1 Co1 C2 . . 94.50(15) ?
N1 Co1 P1 . . 94.26(7) ?
C1 Co1 P1 . . 87.28(10) ?
C2 Co1 P1 . . 86.47(9) ?
N1 Co1 P2 . . 91.69(8) ?
C1 Co1 P2 . . 87.24(10) ?
C2 Co1 P2 . . 86.87(9) ?
P1 Co1 P2 . . 171.01(4) ?
N1 Co1 S1 . 2 90.53(7) ?
C1 Co1 S1 . 2 85.55(10) ?
C2 Co1 S1 . 2 179.77(9) ?
P1 Co1 S1 . 2 93.76(3) ?
P2 Co1 S1 . 2 92.91(3) ?
C9 N1 Co1 . . 164.6(2) ?
C5 P1 C3 . . 101.77(19) ?
C5 P1 C4 . . 102.38(18) ?
C3 P1 C4 . . 101.11(18) ?
C5 P1 Co1 . . 115.13(12) ?
C3 P1 Co1 . . 117.71(12) ?
C4 P1 Co1 . . 116.33(11) ?
C8 P2 C7 . . 101.71(19) ?
C8 P2 C6 . . 102.07(19) ?
C7 P2 C6 . . 101.07(18) ?
C8 P2 Co1 . . 115.39(12) ?
C7 P2 Co1 . . 116.52(13) ?
C6 P2 Co1 . . 117.59(12) ?
C9 S1 Co1 . 2 102.93(10) ?

_database_code_depnum_ccdc_archive 'CCDC 1007029'
