# Electronic Supplementary Material (ESI) for Chemical Science.
# 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
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_cca22

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50.50 H87 Cl2 Co2 N2 P4'
_chemical_formula_weight         1034.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'

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'
'-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                   29.522(4)
_cell_length_b                   11.3531(14)
_cell_length_c                   16.459(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.5360(10)
_cell_angle_gamma                90.00
_cell_volume                     5385.1(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9892
_cell_measurement_theta_min      2.3903
_cell_measurement_theta_max      27.2889

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark purple-green'
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2208
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
  Collected, solved and refined by Scott P. Semproni
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_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            28207
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         27.32
_reflns_number_total             5962
_reflns_number_gt                5085
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0591P)²+28.0029P] where P=(Fo²+2Fc²)/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         5962
_refine_ls_number_parameters     286
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1492
_refine_ls_wR_factor_gt          0.1412
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.154
_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
C1 C 0.17415(11) 0.9607(3) 0.0621(2) 0.0211(6) Uani 1 1 d . . .
H1A H 0.1844 0.8851 0.0901 0.025 Uiso 1 1 calc R . .
H1B H 0.1665 0.9466 0.0013 0.025 Uiso 1 1 calc R . .
C2 C 0.21288(11) 1.0496(3) 0.08305(19) 0.0198(6) Uani 1 1 d . . .
C3 C 0.24628(11) 1.0638(3) 0.03598(19) 0.0220(6) Uani 1 1 d . . .
H3 H 0.2456 1.0168 -0.0120 0.026 Uiso 1 1 calc R . .
C4 C 0.28063(12) 1.1480(3) 0.0606(2) 0.0240(7) Uani 1 1 d . . .
H4 H 0.3045 1.1570 0.0306 0.029 Uiso 1 1 calc R . .
C5 C 0.28010(11) 1.2189(3) 0.1287(2) 0.0216(6) Uani 1 1 d . . .
H5 H 0.3032 1.2774 0.1456 0.026 Uiso 1 1 calc R . .
C6 C 0.24518(11) 1.2029(3) 0.17183(19) 0.0191(6) Uani 1 1 d . . .
C7 C 0.23815(11) 1.2807(3) 0.2419(2) 0.0214(6) Uani 1 1 d . . .
H7A H 0.2550 1.3561 0.2411 0.026 Uiso 1 1 calc R . .
H7B H 0.2501 1.2416 0.2960 0.026 Uiso 1 1 calc R . .
C8 C 0.08993(12) 0.8749(3) 0.1039(2) 0.0270(7) Uani 1 1 d . . .
H8 H 0.0583 0.8972 0.1113 0.032 Uiso 1 1 calc R . .
C9 C 0.11331(14) 0.8059(3) 0.1819(2) 0.0327(8) Uani 1 1 d . . .
H9A H 0.0945 0.7367 0.1881 0.049 Uiso 1 1 calc R . .
H9B H 0.1162 0.8565 0.2310 0.049 Uiso 1 1 calc R . .
H9C H 0.1442 0.7804 0.1765 0.049 Uiso 1 1 calc R . .
C10 C 0.08310(15) 0.7952(3) 0.0270(3) 0.0366(9) Uani 1 1 d . . .
H10A H 0.1134 0.7733 0.0166 0.055 Uiso 1 1 calc R . .
H10B H 0.0652 0.8374 -0.0213 0.055 Uiso 1 1 calc R . .
H10C H 0.0663 0.7239 0.0368 0.055 Uiso 1 1 calc R . .
C11 C 0.08635(13) 1.0835(3) 0.0016(2) 0.0291(8) Uani 1 1 d . . .
H11 H 0.0771 1.0211 -0.0417 0.035 Uiso 1 1 calc R . .
C12 C 0.11416(14) 1.1776(3) -0.0326(2) 0.0313(8) Uani 1 1 d . . .
H12A H 0.0939 1.2187 -0.0790 0.047 Uiso 1 1 calc R . .
H12B H 0.1397 1.1402 -0.0523 0.047 Uiso 1 1 calc R . .
H12C H 0.1267 1.2342 0.0114 0.047 Uiso 1 1 calc R . .
C13 C 0.04217(14) 1.1355(4) 0.0222(3) 0.0444(11) Uani 1 1 d . . .
H13A H 0.0507 1.1949 0.0661 0.067 Uiso 1 1 calc R . .
H13B H 0.0243 1.0726 0.0413 0.067 Uiso 1 1 calc R . .
H13C H 0.0233 1.1723 -0.0278 0.067 Uiso 1 1 calc R . .
C14 C 0.16551(12) 1.4155(3) 0.1397(2) 0.0228(6) Uani 1 1 d . . .
H14 H 0.1770 1.3749 0.0942 0.027 Uiso 1 1 calc R . .
C15 C 0.19365(13) 1.5300(3) 0.1564(2) 0.0281(7) Uani 1 1 d . . .
H15A H 0.1878 1.5784 0.1058 0.042 Uiso 1 1 calc R . .
H15B H 0.2268 1.5112 0.1724 0.042 Uiso 1 1 calc R . .
H15C H 0.1844 1.5736 0.2015 0.042 Uiso 1 1 calc R . .
C16 C 0.11423(13) 1.4412(3) 0.1034(3) 0.0355(9) Uani 1 1 d . . .
H16A H 0.1027 1.4978 0.1392 0.053 Uiso 1 1 calc R . .
H16B H 0.0964 1.3680 0.1004 0.053 Uiso 1 1 calc R . .
H16C H 0.1108 1.4744 0.0474 0.053 Uiso 1 1 calc R . .
C17 C 0.17301(13) 1.3966(3) 0.3213(2) 0.0287(7) Uani 1 1 d . . .
H17 H 0.1975 1.4588 0.3265 0.034 Uiso 1 1 calc R . .
C18 C 0.18474(19) 1.3199(4) 0.3990(2) 0.0452(11) Uani 1 1 d . . .
H18A H 0.1823 1.3669 0.4478 0.068 Uiso 1 1 calc R . .
H18B H 0.2165 1.2899 0.4059 0.068 Uiso 1 1 calc R . .
H18C H 0.1630 1.2536 0.3933 0.068 Uiso 1 1 calc R . .
C19 C 0.12617(17) 1.4589(5) 0.3146(3) 0.0536(13) Uani 1 1 d . . .
H19A H 0.1010 1.4015 0.2992 0.080 Uiso 1 1 calc R . .
H19B H 0.1227 1.5205 0.2720 0.080 Uiso 1 1 calc R . .
H19C H 0.1250 1.4945 0.3684 0.080 Uiso 1 1 calc R . .
N1 N 0.21265(9) 1.1173(2) 0.15066(16) 0.0182(5) Uani 1 1 d . . .
P1 P 0.12172(3) 1.01475(7) 0.09609(5) 0.02093(19) Uani 1 1 d . . .
P2 P 0.17462(3) 1.30850(7) 0.22724(5) 0.01985(18) Uani 1 1 d . . .
Cl1 Cl 0.17340(3) 1.01829(7) 0.33511(5) 0.02774(19) Uani 1 1 d . . .
Co1 Co 0.159794(15) 1.10941(4) 0.21191(3) 0.01986(13) Uani 1 1 d . . .
C3S C 0.04104(17) 0.0298(6) 0.2760(3) 0.0572(14) Uani 1 1 d . . .
H3S H 0.0690 -0.0134 0.2940 0.069 Uiso 1 1 calc R . .
C4S C 0.0000 -0.0261(6) 0.2500 0.0580(19) Uani 1 2 d SDU . .
C2S C 0.0412(2) 0.1477(6) 0.2757(4) 0.0751(18) Uani 1 1 d . . .
H2S H 0.0696 0.1895 0.2930 0.090 Uiso 1 1 calc R . .
C1S C 0.0000 0.2086(8) 0.2500 0.097(4) Uani 1 2 d S . .
H1S H 0.0000 0.2923 0.2500 0.116 Uiso 1 2 calc SR . .
C6S C 0.0000 0.5097(4) 0.2500 0.0243(9) Uani 1 2 d S . .
H6S1 H -0.0270 0.4585 0.2507 0.029 Uiso 0.50 1 calc PR . .
H6S2 H 0.0270 0.4585 0.2493 0.029 Uiso 0.50 1 calc PR . .
C7S C -0.00922(19) 0.5794(6) 0.1782(4) 0.0670(16) Uani 1 1 d . . .
H7S1 H 0.0172 0.6330 0.1780 0.080 Uiso 1 1 calc R . .
H7S2 H -0.0373 0.6277 0.1768 0.080 Uiso 1 1 calc R . .
C8S C -0.0166(2) 0.4995(8) 0.1038(4) 0.087(2) Uani 1 1 d . . .
H8S1 H 0.0105 0.4480 0.1078 0.130 Uiso 1 1 calc R . .
H8S2 H -0.0207 0.5469 0.0530 0.130 Uiso 1 1 calc R . .
H8S3 H -0.0443 0.4513 0.1021 0.130 Uiso 1 1 calc R . .
C5S C -0.0083(7) -0.1466(13) 0.2106(15) 0.033(4) Uiso 0.238(13) 1 d PDU . 1
C5SA C 0.0098(3) -0.1471(7) 0.2561(11) 0.045(4) Uiso 0.52(3) 1 d PU . 2


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.509(4) . ?
C1 P1 1.860(3) . ?
C2 N1 1.353(4) . ?
C2 C3 1.389(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.383(5) . ?
C5 C6 1.385(5) . ?
C6 N1 1.358(4) . ?
C6 C7 1.502(4) . ?
C7 P2 1.865(3) . ?
C8 C10 1.533(5) . ?
C8 C9 1.534(5) . ?
C8 P1 1.863(3) . ?
C11 C12 1.527(5) . ?
C11 C13 1.535(6) . ?
C11 P1 1.848(4) . ?
C14 C16 1.530(5) . ?
C14 C15 1.536(5) . ?
C14 P2 1.859(3) . ?
C17 C18 1.523(5) . ?
C17 C19 1.536(6) . ?
C17 P2 1.852(3) . ?
N1 Co1 2.035(3) . ?
P1 Co1 2.2632(9) . ?
P2 Co1 2.3057(9) . ?
Cl1 Co1 2.2338(9) . ?
C3S C2S 1.339(9) . ?
C3S C4S 1.352(6) . ?
C4S C3S 1.352(6) 2 ?
C4S C5SA 1.403(11) 2 ?
C4S C5SA 1.403(11) . ?
C4S C5S 1.510(14) 2 ?
C4S C5S 1.510(14) . ?
C2S C1S 1.383(8) . ?
C1S C2S 1.383(8) 2 ?
C6S C7S 1.398(6) 2 ?
C6S C7S 1.398(6) . ?
C7S C8S 1.502(9) . ?
C5S C5S 1.28(5) 2 ?
C5SA C5SA 0.570(19) 2 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 P1 110.4(2) . . ?
N1 C2 C3 121.6(3) . . ?
N1 C2 C1 115.4(3) . . ?
C3 C2 C1 123.0(3) . . ?
C4 C3 C2 118.6(3) . . ?
C5 C4 C3 120.1(3) . . ?
C4 C5 C6 118.7(3) . . ?
N1 C6 C5 121.7(3) . . ?
N1 C6 C7 114.2(3) . . ?
C5 C6 C7 124.0(3) . . ?
C6 C7 P2 107.6(2) . . ?
C10 C8 C9 110.1(3) . . ?
C10 C8 P1 115.1(3) . . ?
C9 C8 P1 110.6(2) . . ?
C12 C11 C13 111.3(3) . . ?
C12 C11 P1 110.8(2) . . ?
C13 C11 P1 109.2(3) . . ?
C16 C14 C15 111.0(3) . . ?
C16 C14 P2 113.1(3) . . ?
C15 C14 P2 115.7(2) . . ?
C18 C17 C19 111.1(4) . . ?
C18 C17 P2 110.5(3) . . ?
C19 C17 P2 112.0(3) . . ?
C2 N1 C6 119.2(3) . . ?
C2 N1 Co1 121.6(2) . . ?
C6 N1 Co1 118.7(2) . . ?
C11 P1 C1 103.96(16) . . ?
C11 P1 C8 102.56(16) . . ?
C1 P1 C8 101.78(15) . . ?
C11 P1 Co1 126.51(12) . . ?
C1 P1 Co1 96.69(10) . . ?
C8 P1 Co1 120.78(12) . . ?
C17 P2 C14 105.62(16) . . ?
C17 P2 C7 101.01(16) . . ?
C14 P2 C7 100.53(15) . . ?
C17 P2 Co1 125.60(12) . . ?
C14 P2 Co1 124.31(11) . . ?
C7 P2 Co1 90.59(10) . . ?
N1 Co1 Cl1 117.63(8) . . ?
N1 Co1 P1 84.12(8) . . ?
Cl1 Co1 P1 120.22(4) . . ?
N1 Co1 P2 82.15(8) . . ?
Cl1 Co1 P2 111.23(3) . . ?
P1 Co1 P2 127.26(3) . . ?
C2S C3S C4S 118.2(5) . . ?
C3S C4S C3S 124.0(7) . 2 ?
C3S C4S C5SA 129.7(5) . 2 ?
C3S C4S C5SA 106.3(5) 2 2 ?
C3S C4S C5SA 106.3(5) . . ?
C3S C4S C5SA 129.7(5) 2 . ?
C5SA C4S C5SA 23.5(8) 2 . ?
C3S C4S C5S 103.8(8) . 2 ?
C3S C4S C5S 127.7(9) 2 2 ?
C5SA C4S C5S 32.4(10) 2 2 ?
C5SA C4S C5S 21.7(8) . 2 ?
C3S C4S C5S 127.7(9) . . ?
C3S C4S C5S 103.8(8) 2 . ?
C5SA C4S C5S 21.7(8) 2 . ?
C5SA C4S C5S 32.4(10) . . ?
C5S C4S C5S 50.2(18) 2 . ?
C3S C2S C1S 119.8(6) . . ?
C2S C1S C2S 120.1(8) . 2 ?
C7S C6S C7S 111.1(6) 2 . ?
C6S C7S C8S 108.4(6) . . ?
C5S C5S C4S 64.9(9) 2 . ?
C5SA C5SA C4S 78.3(4) 2 . ?

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
P1 C1 C2 N1 29.4(3) . . . . ?
P1 C1 C2 C3 -149.4(3) . . . . ?
N1 C2 C3 C4 1.4(5) . . . . ?
C1 C2 C3 C4 -179.9(3) . . . . ?
C2 C3 C4 C5 -2.5(5) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C4 C5 C6 N1 2.3(5) . . . . ?
C4 C5 C6 C7 -174.3(3) . . . . ?
N1 C6 C7 P2 -39.4(3) . . . . ?
C5 C6 C7 P2 137.4(3) . . . . ?
C3 C2 N1 C6 1.6(4) . . . . ?
C1 C2 N1 C6 -177.3(3) . . . . ?
C3 C2 N1 Co1 173.0(2) . . . . ?
C1 C2 N1 Co1 -5.9(4) . . . . ?
C5 C6 N1 C2 -3.5(4) . . . . ?
C7 C6 N1 C2 173.4(3) . . . . ?
C5 C6 N1 Co1 -175.1(2) . . . . ?
C7 C6 N1 Co1 1.8(3) . . . . ?
C12 C11 P1 C1 -55.4(3) . . . . ?
C13 C11 P1 C1 -178.3(2) . . . . ?
C12 C11 P1 C8 -161.1(2) . . . . ?
C13 C11 P1 C8 75.9(3) . . . . ?
C12 C11 P1 Co1 54.1(3) . . . . ?
C13 C11 P1 Co1 -68.9(3) . . . . ?
C2 C1 P1 C11 95.5(2) . . . . ?
C2 C1 P1 C8 -158.2(2) . . . . ?
C2 C1 P1 Co1 -34.8(2) . . . . ?
C10 C8 P1 C11 56.6(3) . . . . ?
C9 C8 P1 C11 -177.9(3) . . . . ?
C10 C8 P1 C1 -50.8(3) . . . . ?
C9 C8 P1 C1 74.7(3) . . . . ?
C10 C8 P1 Co1 -156.0(2) . . . . ?
C9 C8 P1 Co1 -30.5(3) . . . . ?
C18 C17 P2 C14 -174.6(3) . . . . ?
C19 C17 P2 C14 60.9(3) . . . . ?
C18 C17 P2 C7 -70.2(3) . . . . ?
C19 C17 P2 C7 165.3(3) . . . . ?
C18 C17 P2 Co1 28.5(3) . . . . ?
C19 C17 P2 Co1 -96.0(3) . . . . ?
C16 C14 P2 C17 -84.5(3) . . . . ?
C15 C14 P2 C17 45.2(3) . . . . ?
C16 C14 P2 C7 170.8(2) . . . . ?
C15 C14 P2 C7 -59.5(3) . . . . ?
C16 C14 P2 Co1 72.8(3) . . . . ?
C15 C14 P2 Co1 -157.6(2) . . . . ?
C6 C7 P2 C17 176.8(2) . . . . ?
C6 C7 P2 C14 -74.8(2) . . . . ?
C6 C7 P2 Co1 50.3(2) . . . . ?
C2 N1 Co1 Cl1 106.1(2) . . . . ?
C6 N1 Co1 Cl1 -82.5(2) . . . . ?
C2 N1 Co1 P1 -15.1(2) . . . . ?
C6 N1 Co1 P1 156.4(2) . . . . ?
C2 N1 Co1 P2 -144.0(2) . . . . ?
C6 N1 Co1 P2 27.4(2) . . . . ?
C11 P1 Co1 N1 -88.52(17) . . . . ?
C1 P1 Co1 N1 24.38(13) . . . . ?
C8 P1 Co1 N1 132.39(15) . . . . ?
C11 P1 Co1 Cl1 152.82(16) . . . . ?
C1 P1 Co1 Cl1 -94.28(11) . . . . ?
C8 P1 Co1 Cl1 13.73(14) . . . . ?
C11 P1 Co1 P2 -13.04(17) . . . . ?
C1 P1 Co1 P2 99.86(11) . . . . ?
C8 P1 Co1 P2 -152.14(14) . . . . ?
C17 P2 Co1 N1 -141.61(17) . . . . ?
C14 P2 Co1 N1 65.60(15) . . . . ?
C7 P2 Co1 N1 -37.60(12) . . . . ?
C17 P2 Co1 Cl1 -24.95(16) . . . . ?
C14 P2 Co1 Cl1 -177.74(13) . . . . ?
C7 P2 Co1 Cl1 79.07(11) . . . . ?
C17 P2 Co1 P1 141.96(16) . . . . ?
C14 P2 Co1 P1 -10.83(14) . . . . ?
C7 P2 Co1 P1 -114.02(11) . . . . ?
C2S C3S C4S C3S -0.3(4) . . . 2 ?
C2S C3S C4S C5SA 179.7(10) . . . 2 ?
C2S C3S C4S C5SA 179.6(9) . . . . ?
C2S C3S C4S C5S -158.0(11) . . . 2 ?
C2S C3S C4S C5S 151.9(12) . . . . ?
C4S C3S C2S C1S 0.7(8) . . . . ?
C3S C2S C1S C2S -0.3(4) . . . 2 ?
C7S C6S C7S C8S 177.4(5) 2 . . . ?
C3S C4S C5S C5S 76(2) . . . 2 ?
C3S C4S C5S C5S -127.8(16) 2 . . 2 ?
C5SA C4S C5S C5S -28.6(16) 2 . . 2 ?
C5SA C4S C5S C5S 19.3(12) . . . 2 ?
C3S C4S C5SA C5SA 180(3) . . . 2 ?
C3S C4S C5SA C5SA 0(4) 2 . . 2 ?
C5S C4S C5SA C5SA 93(4) 2 . . 2 ?
C5S C4S C5SA C5SA -44(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.32
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.136
_refine_diff_density_min         -0.916
_refine_diff_density_rms         0.105
_database_code_depnum_ccdc_archive 'CCDC 982446'
#######################################################################
#
#                 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_sps165

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H38 Co I N P2'
_chemical_formula_weight         540.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   15.6128(5)
_cell_length_b                   9.7824(3)
_cell_length_c                   16.1191(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.659(2)
_cell_angle_gamma                90.00
_cell_volume                     2358.55(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7677
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      66.75

_exptl_crystal_description       shard
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.046
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_max          0.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    17.274
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4606
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
Collected, solved andr efined by SPS
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\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            10185
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         66.75
_reflns_number_total             4039
_reflns_number_gt                3695
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0606P)²+0.2033P] where P=(Fo²+2Fc²)/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         4039
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.0986
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5673(2) -0.0998(4) 0.4164(2) 0.0239(8) Uani 1 1 d . . .
H1A H 0.5360 -0.1889 0.4073 0.029 Uiso 1 1 calc R . .
H1B H 0.5321 -0.0358 0.4413 0.029 Uiso 1 1 calc R . .
C2 C 0.5727(2) -0.0455(4) 0.3310(2) 0.0196(7) Uani 1 1 d . . .
C3 C 0.5055(2) -0.0661(4) 0.2543(2) 0.0225(8) Uani 1 1 d . . .
H3 H 0.4556 -0.1220 0.2537 0.027 Uiso 1 1 calc R . .
C4 C 0.5115(2) -0.0048(4) 0.1787(2) 0.0223(8) Uani 1 1 d . . .
H4 H 0.4670 -0.0204 0.1253 0.027 Uiso 1 1 calc R . .
C5 C 0.5835(2) 0.0795(4) 0.1825(2) 0.0216(8) Uani 1 1 d . . .
H5 H 0.5878 0.1254 0.1319 0.026 Uiso 1 1 calc R . .
C6 C 0.6494(2) 0.0971(4) 0.2602(2) 0.0193(7) Uani 1 1 d . . .
C7 C 0.7242(2) 0.1983(4) 0.2695(2) 0.0221(8) Uani 1 1 d . . .
H7A H 0.7027 0.2912 0.2775 0.026 Uiso 1 1 calc R . .
H7B H 0.7434 0.1984 0.2161 0.026 Uiso 1 1 calc R . .
C8 C 0.6558(3) -0.0967(4) 0.5978(2) 0.0265(8) Uani 1 1 d . . .
H8 H 0.6179 -0.0128 0.5911 0.032 Uiso 1 1 calc R . .
C9 C 0.6008(3) -0.2118(5) 0.6217(3) 0.0330(9) Uani 1 1 d . . .
H9A H 0.6375 -0.2945 0.6359 0.050 Uiso 1 1 calc R . .
H9B H 0.5483 -0.2304 0.5725 0.050 Uiso 1 1 calc R . .
H9C H 0.5814 -0.1841 0.6718 0.050 Uiso 1 1 calc R . .
C10 C 0.7402(3) -0.0657(4) 0.6716(2) 0.0296(9) Uani 1 1 d . . .
H10A H 0.7234 -0.0414 0.7238 0.044 Uiso 1 1 calc R . .
H10B H 0.7724 0.0107 0.6550 0.044 Uiso 1 1 calc R . .
H10C H 0.7788 -0.1467 0.6832 0.044 Uiso 1 1 calc R . .
C11 C 0.7008(3) -0.3064(4) 0.4817(2) 0.0251(8) Uani 1 1 d . . .
H11 H 0.6500 -0.3584 0.4926 0.030 Uiso 1 1 calc R . .
C12 C 0.7864(3) -0.3567(4) 0.5458(3) 0.0361(10) Uani 1 1 d . . .
H12A H 0.7917 -0.4557 0.5395 0.054 Uiso 1 1 calc R . .
H12B H 0.7851 -0.3356 0.6049 0.054 Uiso 1 1 calc R . .
H12C H 0.8378 -0.3111 0.5344 0.054 Uiso 1 1 calc R . .
C13 C 0.7014(3) -0.3366(4) 0.3891(2) 0.0288(9) Uani 1 1 d . . .
H13A H 0.7509 -0.2872 0.3766 0.043 Uiso 1 1 calc R . .
H13B H 0.6447 -0.3069 0.3488 0.043 Uiso 1 1 calc R . .
H13C H 0.7091 -0.4350 0.3824 0.043 Uiso 1 1 calc R . .
C14 C 0.8692(3) 0.3220(4) 0.4023(2) 0.0235(8) Uani 1 1 d . . .
H14 H 0.8187 0.3798 0.4086 0.028 Uiso 1 1 calc R . .
C15 C 0.9349(3) 0.3107(5) 0.4932(3) 0.0364(10) Uani 1 1 d . . .
H15A H 0.9845 0.2505 0.4915 0.055 Uiso 1 1 calc R . .
H15B H 0.9039 0.2726 0.5330 0.055 Uiso 1 1 calc R . .
H15C H 0.9581 0.4016 0.5133 0.055 Uiso 1 1 calc R . .
C16 C 0.9112(3) 0.4009(5) 0.3423(3) 0.0344(10) Uani 1 1 d . . .
H16A H 0.9214 0.4959 0.3619 0.052 Uiso 1 1 calc R . .
H16B H 0.8709 0.3988 0.2831 0.052 Uiso 1 1 calc R . .
H16C H 0.9684 0.3586 0.3431 0.052 Uiso 1 1 calc R . .
C17 C 0.9013(3) 0.0624(4) 0.3186(3) 0.0261(9) Uani 1 1 d . . .
H17 H 0.9617 0.0741 0.3610 0.031 Uiso 1 1 calc R . .
C18 C 0.8793(3) -0.0909(5) 0.3147(3) 0.0381(10) Uani 1 1 d . . .
H18A H 0.8207 -0.1064 0.2729 0.057 Uiso 1 1 calc R . .
H18B H 0.8782 -0.1224 0.3721 0.057 Uiso 1 1 calc R . .
H18C H 0.9251 -0.1416 0.2966 0.057 Uiso 1 1 calc R . .
C19 C 0.9084(3) 0.1092(5) 0.2307(3) 0.0389(10) Uani 1 1 d . . .
H19A H 0.9579 0.0614 0.2173 0.058 Uiso 1 1 calc R . .
H19B H 0.9192 0.2080 0.2322 0.058 Uiso 1 1 calc R . .
H19C H 0.8524 0.0885 0.1861 0.058 Uiso 1 1 calc R . .
C20 C 0.8721(2) -0.0061(4) 0.5345(3) 0.0237(8) Uani 1 1 d . . .
H20A H 0.8708 -0.0982 0.5581 0.036 Uiso 1 1 calc R . .
H20B H 0.8798 0.0613 0.5810 0.036 Uiso 1 1 calc R . .
H20C H 0.9221 0.0008 0.5093 0.036 Uiso 1 1 calc R . .
P1 P 0.67892(6) -0.12114(10) 0.49249(5) 0.0193(2) Uani 1 1 d . . .
P2 P 0.81989(6) 0.15459(9) 0.36278(6) 0.0176(2) Uani 1 1 d . . .
Co1 Co 0.75367(4) 0.03092(6) 0.44015(3) 0.01696(16) Uani 1 1 d . . .
I1 I 0.677088(15) 0.25814(2) 0.501359(15) 0.02263(12) Uani 1 1 d . . .
N1 N 0.64693(19) 0.0311(3) 0.33390(18) 0.0170(6) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.501(5) . ?
C1 P1 1.834(4) . ?
C2 N1 1.369(5) . ?
C2 C3 1.388(5) . ?
C3 C4 1.386(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.385(5) . ?
C6 N1 1.363(5) . ?
C6 C7 1.505(5) . ?
C7 P2 1.840(4) . ?
C8 C10 1.530(5) . ?
C8 C9 1.531(5) . ?
C8 P1 1.849(4) . ?
C11 C12 1.519(5) . ?
C11 C13 1.524(5) . ?
C11 P1 1.861(4) . ?
C14 C16 1.526(5) . ?
C14 C15 1.533(5) . ?
C14 P2 1.844(4) . ?
C17 C19 1.522(6) . ?
C17 C18 1.535(6) . ?
C17 P2 1.860(4) . ?
C20 Co1 2.062(4) . ?
P1 Co1 2.2025(11) . ?
P2 Co1 2.1970(10) . ?
Co1 N1 2.018(3) . ?
Co1 I1 2.8319(6) . ?

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
C2 C1 P1 111.2(3) . . ?
N1 C2 C3 121.8(3) . . ?
N1 C2 C1 115.6(3) . . ?
C3 C2 C1 122.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C5 C4 C3 118.5(3) . . ?
C4 C5 C6 120.0(3) . . ?
N1 C6 C5 122.0(3) . . ?
N1 C6 C7 116.1(3) . . ?
C5 C6 C7 121.8(3) . . ?
C6 C7 P2 110.7(2) . . ?
C10 C8 C9 111.7(3) . . ?
C10 C8 P1 112.8(3) . . ?
C9 C8 P1 114.0(3) . . ?
C12 C11 C13 110.6(3) . . ?
C12 C11 P1 113.6(3) . . ?
C13 C11 P1 109.5(3) . . ?
C16 C14 C15 110.6(3) . . ?
C16 C14 P2 116.3(3) . . ?
C15 C14 P2 111.4(3) . . ?
C19 C17 C18 109.4(3) . . ?
C19 C17 P2 116.7(3) . . ?
C18 C17 P2 108.6(3) . . ?
C1 P1 C8 101.63(18) . . ?
C1 P1 C11 102.29(17) . . ?
C8 P1 C11 107.53(18) . . ?
C1 P1 Co1 99.96(12) . . ?
C8 P1 Co1 121.90(13) . . ?
C11 P1 Co1 119.35(14) . . ?
C7 P2 C14 103.71(17) . . ?
C7 P2 C17 106.48(18) . . ?
C14 P2 C17 107.43(18) . . ?
C7 P2 Co1 100.82(12) . . ?
C14 P2 Co1 120.72(13) . . ?
C17 P2 Co1 115.80(13) . . ?
N1 Co1 C20 166.85(14) . . ?
N1 Co1 P2 85.78(9) . . ?
C20 Co1 P2 92.70(11) . . ?
N1 Co1 P1 85.77(9) . . ?
C20 Co1 P1 93.46(11) . . ?
P2 Co1 P1 167.57(4) . . ?
N1 Co1 I1 88.09(8) . . ?
C20 Co1 I1 105.06(11) . . ?
P2 Co1 I1 94.59(3) . . ?
P1 Co1 I1 94.22(3) . . ?
C6 N1 C2 117.7(3) . . ?
C6 N1 Co1 121.1(2) . . ?
C2 N1 Co1 120.9(2) . . ?

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
P1 C1 C2 N1 -27.0(4) . . . . ?
P1 C1 C2 C3 155.7(3) . . . . ?
N1 C2 C3 C4 -2.0(5) . . . . ?
C1 C2 C3 C4 175.2(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C3 C4 C5 C6 2.4(5) . . . . ?
C4 C5 C6 N1 1.4(5) . . . . ?
C4 C5 C6 C7 -173.9(3) . . . . ?
N1 C6 C7 P2 25.4(4) . . . . ?
C5 C6 C7 P2 -159.0(3) . . . . ?
C2 C1 P1 C8 151.3(3) . . . . ?
C2 C1 P1 C11 -97.7(3) . . . . ?
C2 C1 P1 Co1 25.5(3) . . . . ?
C10 C8 P1 C1 -162.4(3) . . . . ?
C9 C8 P1 C1 68.7(3) . . . . ?
C10 C8 P1 C11 90.6(3) . . . . ?
C9 C8 P1 C11 -38.3(3) . . . . ?
C10 C8 P1 Co1 -52.8(3) . . . . ?
C9 C8 P1 Co1 178.4(2) . . . . ?
C12 C11 P1 C1 -173.8(3) . . . . ?
C13 C11 P1 C1 62.0(3) . . . . ?
C12 C11 P1 C8 -67.2(3) . . . . ?
C13 C11 P1 C8 168.6(3) . . . . ?
C12 C11 P1 Co1 77.2(3) . . . . ?
C13 C11 P1 Co1 -47.0(3) . . . . ?
C6 C7 P2 C14 -147.9(3) . . . . ?
C6 C7 P2 C17 98.9(3) . . . . ?
C6 C7 P2 Co1 -22.3(3) . . . . ?
C16 C14 P2 C7 -66.7(3) . . . . ?
C15 C14 P2 C7 165.3(3) . . . . ?
C16 C14 P2 C17 45.8(3) . . . . ?
C15 C14 P2 C17 -82.2(3) . . . . ?
C16 C14 P2 Co1 -178.4(3) . . . . ?
C15 C14 P2 Co1 53.6(3) . . . . ?
C19 C17 P2 C7 35.2(4) . . . . ?
C18 C17 P2 C7 -88.9(3) . . . . ?
C19 C17 P2 C14 -75.4(3) . . . . ?
C18 C17 P2 C14 160.5(3) . . . . ?
C19 C17 P2 Co1 146.4(3) . . . . ?
C18 C17 P2 Co1 22.2(3) . . . . ?
C7 P2 Co1 N1 11.78(15) . . . . ?
C14 P2 Co1 N1 124.99(17) . . . . ?
C17 P2 Co1 N1 -102.62(17) . . . . ?
C7 P2 Co1 C20 178.69(17) . . . . ?
C14 P2 Co1 C20 -68.10(18) . . . . ?
C17 P2 Co1 C20 64.29(18) . . . . ?
C7 P2 Co1 P1 59.1(2) . . . . ?
C14 P2 Co1 P1 172.3(2) . . . . ?
C17 P2 Co1 P1 -55.3(3) . . . . ?
C7 P2 Co1 I1 -75.95(13) . . . . ?
C14 P2 Co1 I1 37.26(15) . . . . ?
C17 P2 Co1 I1 169.65(14) . . . . ?
C1 P1 Co1 N1 -14.60(15) . . . . ?
C8 P1 Co1 N1 -125.11(17) . . . . ?
C11 P1 Co1 N1 95.69(16) . . . . ?
C1 P1 Co1 C20 178.56(17) . . . . ?
C8 P1 Co1 C20 68.05(19) . . . . ?
C11 P1 Co1 C20 -71.15(17) . . . . ?
C1 P1 Co1 P2 -61.9(3) . . . . ?
C8 P1 Co1 P2 -172.4(2) . . . . ?
C11 P1 Co1 P2 48.4(3) . . . . ?
C1 P1 Co1 I1 73.17(13) . . . . ?
C8 P1 Co1 I1 -37.34(15) . . . . ?
C11 P1 Co1 I1 -176.55(13) . . . . ?
C5 C6 N1 C2 -5.4(5) . . . . ?
C7 C6 N1 C2 170.2(3) . . . . ?
C5 C6 N1 Co1 168.7(3) . . . . ?
C7 C6 N1 Co1 -15.7(4) . . . . ?
C3 C2 N1 C6 5.7(5) . . . . ?
C1 C2 N1 C6 -171.7(3) . . . . ?
C3 C2 N1 Co1 -168.5(3) . . . . ?
C1 C2 N1 Co1 14.1(4) . . . . ?
C20 Co1 N1 C6 -83.9(6) . . . . ?
P2 Co1 N1 C6 -0.1(3) . . . . ?
P1 Co1 N1 C6 -171.0(3) . . . . ?
I1 Co1 N1 C6 94.7(3) . . . . ?
C20 Co1 N1 C2 90.1(6) . . . . ?
P2 Co1 N1 C2 173.9(3) . . . . ?
P1 Co1 N1 C2 3.0(2) . . . . ?
I1 Co1 N1 C2 -91.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         0.980
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.124
_database_code_depnum_ccdc_archive 'CCDC 982447'
#######################################################################
#
#                 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_sps155

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H49 Co N P2'
_chemical_formula_weight         628.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.4893(2)
_cell_length_b                   11.4272(2)
_cell_length_c                   16.7767(3)
_cell_angle_alpha                75.4940(10)
_cell_angle_beta                 74.1280(10)
_cell_angle_gamma                64.0320(10)
_cell_volume                     1718.98(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9434
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      66.36

_exptl_crystal_description       diamond
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.051
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_max          0.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             670
_exptl_absorpt_coefficient_mu    4.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'

_exptl_special_details           
;
Collected, solved and refined by SPS
The cobalt hydride ligand revealed by NMR could not be located in the 
difference map.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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            13542
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_sigmaI/netI    0.0210
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.77
_diffrn_reflns_theta_max         66.62
_reflns_number_total             5749
_reflns_number_gt                5515
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0391P)²+0.6201P] where P=(Fo²+2Fc²)/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         5749
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0696
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.61462(18) 0.45768(16) 0.38141(10) 0.0214(3) Uani 1 1 d . . .
H1A H 0.5413 0.5137 0.4227 0.026 Uiso 1 1 calc R . .
H1B H 0.7080 0.4176 0.4006 0.026 Uiso 1 1 calc R . .
C2 C 0.62848(17) 0.54094(16) 0.29705(10) 0.0220(3) Uani 1 1 d . . .
C3 C 0.7083(2) 0.61834(18) 0.27578(12) 0.0297(4) Uani 1 1 d . . .
H3 H 0.7613 0.6172 0.3139 0.036 Uiso 1 1 calc R . .
C4 C 0.7093(2) 0.69732(19) 0.19795(13) 0.0346(4) Uani 1 1 d . . .
H4 H 0.7618 0.7520 0.1826 0.042 Uiso 1 1 calc R . .
C5 C 0.6333(2) 0.69570(18) 0.14306(12) 0.0308(4) Uani 1 1 d . . .
H5 H 0.6338 0.7485 0.0894 0.037 Uiso 1 1 calc R . .
C6 C 0.55626(18) 0.61612(16) 0.16714(10) 0.0222(3) Uani 1 1 d . . .
C7 C 0.47126(18) 0.60677(16) 0.11178(10) 0.0227(3) Uani 1 1 d . . .
H7A H 0.5345 0.5374 0.0765 0.027 Uiso 1 1 calc R . .
H7B H 0.4351 0.6915 0.0743 0.027 Uiso 1 1 calc R . .
C8 C 0.73814(18) 0.18769(16) 0.35561(10) 0.0245(4) Uani 1 1 d . . .
H8 H 0.7869 0.1698 0.4035 0.029 Uiso 1 1 calc R . .
C9 C 0.7226(2) 0.06133(16) 0.35376(11) 0.0303(4) Uani 1 1 d . . .
H9A H 0.6702 0.0767 0.3094 0.045 Uiso 1 1 calc R . .
H9B H 0.6690 0.0357 0.4080 0.045 Uiso 1 1 calc R . .
H9C H 0.8186 -0.0092 0.3427 0.045 Uiso 1 1 calc R . .
C10 C 0.83518(19) 0.22369(18) 0.27578(11) 0.0289(4) Uani 1 1 d . . .
H10A H 0.9276 0.1481 0.2668 0.043 Uiso 1 1 calc R . .
H10B H 0.8522 0.2986 0.2817 0.043 Uiso 1 1 calc R . .
H10C H 0.7878 0.2474 0.2278 0.043 Uiso 1 1 calc R . .
C11 C 0.47656(18) 0.28552(15) 0.48499(10) 0.0203(3) Uani 1 1 d . . .
H11 H 0.4111 0.3718 0.5048 0.024 Uiso 1 1 calc R . .
C12 C 0.3789(2) 0.21507(17) 0.49004(11) 0.0280(4) Uani 1 1 d . . .
H12A H 0.4378 0.1285 0.4724 0.042 Uiso 1 1 calc R . .
H12B H 0.3088 0.2676 0.4531 0.042 Uiso 1 1 calc R . .
H12C H 0.3275 0.2040 0.5479 0.042 Uiso 1 1 calc R . .
C13 C 0.58211(19) 0.21330(18) 0.54575(10) 0.0281(4) Uani 1 1 d . . .
H13A H 0.5279 0.2064 0.6032 0.042 Uiso 1 1 calc R . .
H13B H 0.6412 0.2624 0.5411 0.042 Uiso 1 1 calc R . .
H13C H 0.6448 0.1249 0.5318 0.042 Uiso 1 1 calc R . .
C14 C 0.27424(18) 0.50439(16) 0.09945(10) 0.0216(3) Uani 1 1 d . . .
H14 H 0.3689 0.4420 0.0720 0.026 Uiso 1 1 calc R . .
C15 C 0.1847(2) 0.42276(18) 0.14135(11) 0.0316(4) Uani 1 1 d . . .
H15A H 0.0887 0.4797 0.1678 0.047 Uiso 1 1 calc R . .
H15B H 0.2328 0.3532 0.1840 0.047 Uiso 1 1 calc R . .
H15C H 0.1750 0.3829 0.0991 0.047 Uiso 1 1 calc R . .
C16 C 0.2084(2) 0.60863(17) 0.02836(10) 0.0270(4) Uani 1 1 d . . .
H16A H 0.2057 0.5654 -0.0144 0.041 Uiso 1 1 calc R . .
H16B H 0.2672 0.6604 0.0032 0.041 Uiso 1 1 calc R . .
H16C H 0.1100 0.6670 0.0507 0.041 Uiso 1 1 calc R . .
C17 C 0.17130(18) 0.73246(15) 0.18813(10) 0.0219(3) Uani 1 1 d . . .
H17 H 0.1526 0.7793 0.1309 0.026 Uiso 1 1 calc R . .
C18 C 0.2152(2) 0.81536(16) 0.22593(11) 0.0258(4) Uani 1 1 d . . .
H18A H 0.1333 0.8994 0.2346 0.039 Uiso 1 1 calc R . .
H18B H 0.2966 0.8319 0.1875 0.039 Uiso 1 1 calc R . .
H18C H 0.2436 0.7677 0.2798 0.039 Uiso 1 1 calc R . .
C19 C 0.03160(18) 0.72052(17) 0.23974(11) 0.0280(4) Uani 1 1 d . . .
H19A H 0.0464 0.6754 0.2965 0.042 Uiso 1 1 calc R . .
H19B H 0.0044 0.6699 0.2131 0.042 Uiso 1 1 calc R . .
H19C H -0.0455 0.8086 0.2428 0.042 Uiso 1 1 calc R . .
C20 C 0.52242(17) 0.30471(15) 0.20666(10) 0.0210(3) Uani 1 1 d . . .
C21 C 0.57676(18) 0.22257(16) 0.16220(10) 0.0226(3) Uani 1 1 d . . .
C22 C 0.65008(18) 0.12309(15) 0.10768(10) 0.0221(3) Uani 1 1 d . . .
C23 C 0.58150(19) 0.10960(16) 0.05212(10) 0.0243(4) Uani 1 1 d . . .
H23 H 0.4818 0.1625 0.0529 0.029 Uiso 1 1 calc R . .
C24 C 0.6562(2) 0.02041(16) -0.00431(10) 0.0258(4) Uani 1 1 d . . .
H24 H 0.6071 0.0150 -0.0423 0.031 Uiso 1 1 calc R . .
C25 C 0.8008(2) -0.06085(16) -0.00632(10) 0.0261(4) Uani 1 1 d . . .
C26 C 0.8686(2) -0.05115(17) 0.05066(11) 0.0288(4) Uani 1 1 d . . .
H26 H 0.9671 -0.1075 0.0515 0.035 Uiso 1 1 calc R . .
C27 C 0.7960(2) 0.03878(17) 0.10626(11) 0.0275(4) Uani 1 1 d . . .
H27 H 0.8457 0.0436 0.1441 0.033 Uiso 1 1 calc R . .
C28 C 0.8811(2) -0.15801(19) -0.06764(12) 0.0362(4) Uani 1 1 d . . .
H28A H 0.9762 -0.1555 -0.0924 0.054 Uiso 1 1 calc R . .
H28B H 0.8261 -0.1347 -0.1121 0.054 Uiso 1 1 calc R . .
H28C H 0.8931 -0.2468 -0.0383 0.054 Uiso 1 1 calc R . .
C29 C 0.28803(17) 0.53267(15) 0.36628(10) 0.0184(3) Uani 1 1 d . . .
C30 C 0.19941(17) 0.58981(15) 0.42248(10) 0.0191(3) Uani 1 1 d . . .
C31 C 0.09067(17) 0.66047(15) 0.48670(10) 0.0187(3) Uani 1 1 d . . .
C32 C 0.03906(17) 0.79732(16) 0.47917(10) 0.0215(3) Uani 1 1 d . . .
H32 H 0.0753 0.8450 0.4302 0.026 Uiso 1 1 calc R . .
C33 C -0.06401(18) 0.86483(16) 0.54177(10) 0.0234(4) Uani 1 1 d . . .
H33 H -0.0969 0.9579 0.5349 0.028 Uiso 1 1 calc R . .
C34 C -0.12038(18) 0.79902(16) 0.61458(10) 0.0222(3) Uani 1 1 d . . .
C35 C -0.07102(18) 0.66279(17) 0.62173(10) 0.0239(4) Uani 1 1 d . . .
H35 H -0.1089 0.6157 0.6703 0.029 Uiso 1 1 calc R . .
C36 C 0.03196(18) 0.59466(16) 0.55961(10) 0.0219(3) Uani 1 1 d . . .
H36 H 0.0635 0.5017 0.5664 0.026 Uiso 1 1 calc R . .
C37 C -0.2328(2) 0.87332(18) 0.68239(11) 0.0304(4) Uani 1 1 d . . .
H37A H -0.2619 0.9682 0.6634 0.046 Uiso 1 1 calc R . .
H37B H -0.1923 0.8489 0.7332 0.046 Uiso 1 1 calc R . .
H37C H -0.3171 0.8511 0.6946 0.046 Uiso 1 1 calc R . .
N1 N 0.55348(14) 0.54088(12) 0.24330(8) 0.0190(3) Uani 1 1 d . . .
P1 P 0.56107(4) 0.32653(4) 0.37543(2) 0.01723(10) Uani 1 1 d . . .
P2 P 0.31761(4) 0.56748(4) 0.17606(2) 0.01694(9) Uani 1 1 d . . .
Co1 Co 0.42365(3) 0.43417(2) 0.280461(15) 0.01570(8) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.504(2) . ?
C1 P1 1.8479(16) . ?
C2 N1 1.349(2) . ?
C2 C3 1.392(2) . ?
C3 C4 1.389(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.388(2) . ?
C6 N1 1.350(2) . ?
C6 C7 1.502(2) . ?
C7 P2 1.8445(17) . ?
C8 C9 1.531(2) . ?
C8 C10 1.531(2) . ?
C8 P1 1.8502(16) . ?
C11 C13 1.530(2) . ?
C11 C12 1.532(2) . ?
C11 P1 1.8507(16) . ?
C14 C15 1.524(2) . ?
C14 C16 1.529(2) . ?
C14 P2 1.8574(16) . ?
C17 C19 1.529(2) . ?
C17 C18 1.534(2) . ?
C17 P2 1.8542(16) . ?
C20 C21 1.188(2) . ?
C20 Co1 1.9155(17) . ?
C21 C22 1.446(2) . ?
C22 C23 1.395(2) . ?
C22 C27 1.404(2) . ?
C23 C24 1.388(2) . ?
C24 C25 1.385(3) . ?
C25 C26 1.388(3) . ?
C25 C28 1.510(2) . ?
C26 C27 1.383(2) . ?
C29 C30 1.215(2) . ?
C29 Co1 1.9112(16) . ?
C30 C31 1.439(2) . ?
C31 C32 1.397(2) . ?
C31 C36 1.405(2) . ?
C32 C33 1.386(2) . ?
C33 C34 1.393(2) . ?
C34 C35 1.393(2) . ?
C34 C37 1.510(2) . ?
C35 C36 1.383(2) . ?
N1 Co1 2.0831(13) . ?
P1 Co1 2.2026(5) . ?
P2 Co1 2.2069(4) . ?

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
C2 C1 P1 110.52(11) . . ?
N1 C2 C3 121.16(15) . . ?
N1 C2 C1 115.92(14) . . ?
C3 C2 C1 122.87(15) . . ?
C4 C3 C2 119.01(17) . . ?
C5 C4 C3 119.42(17) . . ?
C4 C5 C6 119.27(16) . . ?
N1 C6 C5 121.31(16) . . ?
N1 C6 C7 115.41(14) . . ?
C5 C6 C7 123.28(15) . . ?
C6 C7 P2 110.19(11) . . ?
C9 C8 C10 111.50(14) . . ?
C9 C8 P1 112.18(12) . . ?
C10 C8 P1 111.45(12) . . ?
C13 C11 C12 112.23(14) . . ?
C13 C11 P1 114.66(12) . . ?
C12 C11 P1 111.70(11) . . ?
C15 C14 C16 111.29(15) . . ?
C15 C14 P2 112.75(11) . . ?
C16 C14 P2 114.83(11) . . ?
C19 C17 C18 111.28(14) . . ?
C19 C17 P2 110.79(11) . . ?
C18 C17 P2 111.83(12) . . ?
C21 C20 Co1 176.14(15) . . ?
C20 C21 C22 176.98(18) . . ?
C23 C22 C27 117.01(15) . . ?
C23 C22 C21 121.88(15) . . ?
C27 C22 C21 121.06(16) . . ?
C24 C23 C22 121.26(16) . . ?
C25 C24 C23 121.35(16) . . ?
C24 C25 C26 117.75(15) . . ?
C24 C25 C28 121.03(16) . . ?
C26 C25 C28 121.22(17) . . ?
C27 C26 C25 121.43(17) . . ?
C26 C27 C22 121.14(16) . . ?
C30 C29 Co1 176.52(14) . . ?
C29 C30 C31 177.72(17) . . ?
C32 C31 C36 117.22(14) . . ?
C32 C31 C30 121.42(14) . . ?
C36 C31 C30 121.37(14) . . ?
C33 C32 C31 121.25(15) . . ?
C32 C33 C34 121.37(15) . . ?
C35 C34 C33 117.57(15) . . ?
C35 C34 C37 121.38(15) . . ?
C33 C34 C37 121.04(15) . . ?
C36 C35 C34 121.41(15) . . ?
C35 C36 C31 121.17(15) . . ?
C2 N1 C6 119.82(14) . . ?
C2 N1 Co1 120.05(11) . . ?
C6 N1 Co1 120.02(11) . . ?
C1 P1 C8 101.89(8) . . ?
C1 P1 C11 103.13(7) . . ?
C8 P1 C11 106.22(7) . . ?
C1 P1 Co1 98.77(5) . . ?
C8 P1 Co1 123.42(5) . . ?
C11 P1 Co1 119.28(5) . . ?
C7 P2 C17 102.86(8) . . ?
C7 P2 C14 100.96(8) . . ?
C17 P2 C14 105.87(7) . . ?
C7 P2 Co1 98.25(5) . . ?
C17 P2 Co1 122.62(5) . . ?
C14 P2 Co1 121.49(5) . . ?
C29 Co1 C20 162.04(7) . . ?
C29 Co1 N1 97.33(6) . . ?
C20 Co1 N1 100.62(6) . . ?
C29 Co1 P1 86.06(5) . . ?
C20 Co1 P1 95.40(5) . . ?
N1 Co1 P1 83.34(4) . . ?
C29 Co1 P2 95.75(5) . . ?
C20 Co1 P2 86.86(5) . . ?
N1 Co1 P2 83.58(4) . . ?
P1 Co1 P2 166.920(19) . . ?

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
P1 C1 C2 N1 23.23(17) . . . . ?
P1 C1 C2 C3 -159.40(14) . . . . ?
N1 C2 C3 C4 0.5(3) . . . . ?
C1 C2 C3 C4 -176.77(16) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C4 C5 C6 N1 0.4(3) . . . . ?
C4 C5 C6 C7 -179.53(17) . . . . ?
N1 C6 C7 P2 29.14(18) . . . . ?
C5 C6 C7 P2 -150.94(14) . . . . ?
Co1 C20 C21 C22 -167(2) . . . . ?
C20 C21 C22 C23 -147(3) . . . . ?
C20 C21 C22 C27 30(3) . . . . ?
C27 C22 C23 C24 -2.6(2) . . . . ?
C21 C22 C23 C24 175.05(15) . . . . ?
C22 C23 C24 C25 1.6(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C23 C24 C25 C28 179.74(16) . . . . ?
C24 C25 C26 C27 -1.7(3) . . . . ?
C28 C25 C26 C27 179.20(17) . . . . ?
C25 C26 C27 C22 0.6(3) . . . . ?
C23 C22 C27 C26 1.5(3) . . . . ?
C21 C22 C27 C26 -176.13(16) . . . . ?
Co1 C29 C30 C31 -99(4) . . . . ?
C29 C30 C31 C32 -60(4) . . . . ?
C29 C30 C31 C36 120(4) . . . . ?
C36 C31 C32 C33 1.1(2) . . . . ?
C30 C31 C32 C33 -178.95(15) . . . . ?
C31 C32 C33 C34 -0.1(3) . . . . ?
C32 C33 C34 C35 -1.0(3) . . . . ?
C32 C33 C34 C37 -179.89(16) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C37 C34 C35 C36 179.98(16) . . . . ?
C34 C35 C36 C31 -0.1(3) . . . . ?
C32 C31 C36 C35 -1.0(2) . . . . ?
C30 C31 C36 C35 179.04(15) . . . . ?
C3 C2 N1 C6 0.6(2) . . . . ?
C1 C2 N1 C6 177.97(14) . . . . ?
C3 C2 N1 Co1 -175.66(13) . . . . ?
C1 C2 N1 Co1 1.76(18) . . . . ?
C5 C6 N1 C2 -1.0(2) . . . . ?
C7 C6 N1 C2 178.94(14) . . . . ?
C5 C6 N1 Co1 175.23(13) . . . . ?
C7 C6 N1 Co1 -4.85(18) . . . . ?
C2 C1 P1 C8 93.23(12) . . . . ?
C2 C1 P1 C11 -156.75(11) . . . . ?
C2 C1 P1 Co1 -33.78(12) . . . . ?
C9 C8 P1 C1 176.18(12) . . . . ?
C10 C8 P1 C1 -57.99(13) . . . . ?
C9 C8 P1 C11 68.54(13) . . . . ?
C10 C8 P1 C11 -165.63(12) . . . . ?
C9 C8 P1 Co1 -74.81(13) . . . . ?
C10 C8 P1 Co1 51.02(14) . . . . ?
C13 C11 P1 C1 -70.69(13) . . . . ?
C12 C11 P1 C1 160.21(12) . . . . ?
C13 C11 P1 C8 36.06(14) . . . . ?
C12 C11 P1 C8 -93.05(13) . . . . ?
C13 C11 P1 Co1 -178.77(10) . . . . ?
C12 C11 P1 Co1 52.12(13) . . . . ?
C6 C7 P2 C17 89.94(12) . . . . ?
C6 C7 P2 C14 -160.80(11) . . . . ?
C6 C7 P2 Co1 -36.35(11) . . . . ?
C19 C17 P2 C7 179.32(12) . . . . ?
C18 C17 P2 C7 -55.90(13) . . . . ?
C19 C17 P2 C14 73.80(13) . . . . ?
C18 C17 P2 C14 -161.42(12) . . . . ?
C19 C17 P2 Co1 -71.97(12) . . . . ?
C18 C17 P2 Co1 52.82(13) . . . . ?
C15 C14 P2 C7 161.11(13) . . . . ?
C16 C14 P2 C7 -70.00(14) . . . . ?
C15 C14 P2 C17 -91.99(13) . . . . ?
C16 C14 P2 C17 36.90(14) . . . . ?
C15 C14 P2 Co1 54.25(14) . . . . ?
C16 C14 P2 Co1 -176.85(10) . . . . ?
C30 C29 Co1 C20 14(2) . . . . ?
C30 C29 Co1 N1 -164(2) . . . . ?
C30 C29 Co1 P1 -81(2) . . . . ?
C30 C29 Co1 P2 112(2) . . . . ?
C21 C20 Co1 C29 15(2) . . . . ?
C21 C20 Co1 N1 -167(2) . . . . ?
C21 C20 Co1 P1 109(2) . . . . ?
C21 C20 Co1 P2 -84(2) . . . . ?
C2 N1 Co1 C29 64.72(12) . . . . ?
C6 N1 Co1 C29 -111.48(12) . . . . ?
C2 N1 Co1 C20 -114.69(12) . . . . ?
C6 N1 Co1 C20 69.11(13) . . . . ?
C2 N1 Co1 P1 -20.42(11) . . . . ?
C6 N1 Co1 P1 163.38(12) . . . . ?
C2 N1 Co1 P2 159.73(11) . . . . ?
C6 N1 Co1 P2 -16.47(11) . . . . ?
C1 P1 Co1 C29 -71.77(7) . . . . ?
C8 P1 Co1 C29 177.65(8) . . . . ?
C11 P1 Co1 C29 38.72(7) . . . . ?
C1 P1 Co1 C20 126.19(7) . . . . ?
C8 P1 Co1 C20 15.61(9) . . . . ?
C11 P1 Co1 C20 -123.32(8) . . . . ?
C1 P1 Co1 N1 26.09(6) . . . . ?
C8 P1 Co1 N1 -84.49(8) . . . . ?
C11 P1 Co1 N1 136.58(7) . . . . ?
C1 P1 Co1 P2 26.74(10) . . . . ?
C8 P1 Co1 P2 -83.84(11) . . . . ?
C11 P1 Co1 P2 137.23(9) . . . . ?
C7 P2 Co1 C29 122.45(7) . . . . ?
C17 P2 Co1 C29 11.36(8) . . . . ?
C14 P2 Co1 C29 -129.25(8) . . . . ?
C7 P2 Co1 C20 -75.37(7) . . . . ?
C17 P2 Co1 C20 173.54(8) . . . . ?
C14 P2 Co1 C20 32.93(8) . . . . ?
C7 P2 Co1 N1 25.69(7) . . . . ?
C17 P2 Co1 N1 -85.40(7) . . . . ?
C14 P2 Co1 N1 133.99(7) . . . . ?
C7 P2 Co1 P1 25.04(10) . . . . ?
C17 P2 Co1 P1 -86.05(10) . . . . ?
C14 P2 Co1 P1 133.34(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.944
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 982448'
#######################################################################
#
#                 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_sps154

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H45 Co N P3'
_chemical_formula_weight         475.43

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'
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)/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                   13.885(5)
_cell_length_b                   11.360(5)
_cell_length_c                   16.179(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 94.627(5)
_cell_angle_gamma                90.000
_cell_volume                     2543.7(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.51

_exptl_crystal_description       irregular
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.108
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_max          0.161
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.241
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1024
_exptl_absorpt_coefficient_mu    0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6516
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS v2008/1 (Bruker AXS)'

_exptl_special_details           
;
Collected, solved and refined by Scott P. Semproni
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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            14824
_diffrn_reflns_av_R_equivalents  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.47
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5770
_reflns_number_gt                5018
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0343P)²+1.2311P] where P=(Fo²+2Fc²)/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         5770
_refine_ls_number_parameters     258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0246
_refine_ls_wR_factor_ref         0.0699
_refine_ls_wR_factor_gt          0.0630
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
C1 C 0.22947(11) -0.24485(12) 0.22076(9) 0.0134(3) Uani 1 1 d . . .
H1A H 0.1805 -0.3077 0.2108 0.016 Uiso 1 1 calc R . .
H1B H 0.2784 -0.2538 0.1800 0.016 Uiso 1 1 calc R . .
C2 C 0.27668(11) -0.25401(12) 0.30756(9) 0.0117(3) Uani 1 1 d . . .
C3 C 0.29279(11) -0.36150(12) 0.34732(9) 0.0148(3) Uani 1 1 d . . .
H3 H 0.2765 -0.4328 0.3188 0.018 Uiso 1 1 calc R . .
C4 C 0.33275(11) -0.36440(13) 0.42871(10) 0.0159(3) Uani 1 1 d . . .
H4 H 0.3451 -0.4373 0.4564 0.019 Uiso 1 1 calc R . .
C5 C 0.35434(11) -0.25836(13) 0.46888(9) 0.0141(3) Uani 1 1 d . . .
H5 H 0.3804 -0.2581 0.5250 0.017 Uiso 1 1 calc R . .
C6 C 0.33789(10) -0.15306(12) 0.42701(9) 0.0113(3) Uani 1 1 d . . .
C7 C 0.35684(11) -0.03480(12) 0.46723(9) 0.0121(3) Uani 1 1 d . . .
H7A H 0.4227 -0.0070 0.4582 0.015 Uiso 1 1 calc R . .
H7B H 0.3504 -0.0395 0.5276 0.015 Uiso 1 1 calc R . .
C8 C 0.16913(11) -0.07582(13) 0.09526(9) 0.0152(3) Uani 1 1 d . . .
H8 H 0.2367 -0.0917 0.0811 0.018 Uiso 1 1 calc R . .
C9 C 0.10550(13) -0.16078(15) 0.04181(10) 0.0227(3) Uani 1 1 d . . .
H9A H 0.0374 -0.1443 0.0488 0.034 Uiso 1 1 calc R . .
H9B H 0.1205 -0.2419 0.0589 0.034 Uiso 1 1 calc R . .
H9C H 0.1178 -0.1506 -0.0166 0.034 Uiso 1 1 calc R . .
C10 C 0.14893(14) 0.05254(15) 0.07029(10) 0.0239(4) Uani 1 1 d . . .
H10A H 0.1589 0.0629 0.0115 0.036 Uiso 1 1 calc R . .
H10B H 0.1929 0.1044 0.1038 0.036 Uiso 1 1 calc R . .
H10C H 0.0820 0.0724 0.0797 0.036 Uiso 1 1 calc R . .
C11 C 0.04290(11) -0.13551(13) 0.22583(9) 0.0152(3) Uani 1 1 d . . .
H11 H 0.0204 -0.1970 0.1845 0.018 Uiso 1 1 calc R . .
C12 C -0.02343(12) -0.02822(15) 0.21343(11) 0.0218(3) Uani 1 1 d . . .
H12A H -0.0876 -0.0478 0.2305 0.033 Uiso 1 1 calc R . .
H12B H -0.0288 -0.0056 0.1548 0.033 Uiso 1 1 calc R . .
H12C H 0.0037 0.0374 0.2470 0.033 Uiso 1 1 calc R . .
C13 C 0.03692(12) -0.18600(14) 0.31282(10) 0.0195(3) Uani 1 1 d . . .
H13A H 0.0566 -0.1258 0.3541 0.029 Uiso 1 1 calc R . .
H13B H 0.0800 -0.2542 0.3203 0.029 Uiso 1 1 calc R . .
H13C H -0.0296 -0.2104 0.3197 0.029 Uiso 1 1 calc R . .
C14 C 0.29827(12) 0.21859(12) 0.45124(9) 0.0153(3) Uani 1 1 d . . .
H14 H 0.2679 0.2347 0.5041 0.018 Uiso 1 1 calc R . .
C15 C 0.40693(13) 0.23665(14) 0.46715(11) 0.0223(3) Uani 1 1 d . . .
H15A H 0.4385 0.2176 0.4168 0.033 Uiso 1 1 calc R . .
H15B H 0.4320 0.1851 0.5124 0.033 Uiso 1 1 calc R . .
H15C H 0.4201 0.3189 0.4824 0.033 Uiso 1 1 calc R . .
C16 C 0.25657(13) 0.30624(13) 0.38571(10) 0.0211(3) Uani 1 1 d . . .
H16A H 0.2714 0.3867 0.4045 0.032 Uiso 1 1 calc R . .
H16B H 0.1863 0.2962 0.3776 0.032 Uiso 1 1 calc R . .
H16C H 0.2853 0.2918 0.3332 0.032 Uiso 1 1 calc R . .
C17 C 0.16104(11) 0.03743(13) 0.48180(10) 0.0146(3) Uani 1 1 d . . .
H17 H 0.1389 -0.0448 0.4689 0.018 Uiso 1 1 calc R . .
C18 C 0.07632(12) 0.11808(14) 0.45384(11) 0.0211(3) Uani 1 1 d . . .
H18A H 0.0190 0.0942 0.4813 0.032 Uiso 1 1 calc R . .
H18B H 0.0628 0.1120 0.3936 0.032 Uiso 1 1 calc R . .
H18C H 0.0929 0.1996 0.4687 0.032 Uiso 1 1 calc R . .
C19 C 0.18276(13) 0.04344(16) 0.57635(10) 0.0234(4) Uani 1 1 d . . .
H19A H 0.2025 0.1236 0.5924 0.035 Uiso 1 1 calc R . .
H19B H 0.2350 -0.0116 0.5934 0.035 Uiso 1 1 calc R . .
H19C H 0.1246 0.0222 0.6035 0.035 Uiso 1 1 calc R . .
C20 C 0.51518(12) 0.02214(15) 0.30262(11) 0.0211(3) Uani 1 1 d . . .
H20A H 0.5689 0.0336 0.2677 0.032 Uiso 1 1 calc R . .
H20B H 0.5169 -0.0584 0.3244 0.032 Uiso 1 1 calc R . .
H20C H 0.5210 0.0781 0.3488 0.032 Uiso 1 1 calc R . .
C21 C 0.43272(14) -0.02842(18) 0.14533(11) 0.0299(4) Uani 1 1 d . . .
H21A H 0.3863 -0.0076 0.0988 0.045 Uiso 1 1 calc R . .
H21B H 0.4318 -0.1138 0.1539 0.045 Uiso 1 1 calc R . .
H21C H 0.4977 -0.0038 0.1330 0.045 Uiso 1 1 calc R . .
C22 C 0.42013(13) 0.19884(15) 0.20659(12) 0.0256(4) Uani 1 1 d . . .
H22A H 0.4207 0.2517 0.2545 0.038 Uiso 1 1 calc R . .
H22B H 0.3683 0.2223 0.1651 0.038 Uiso 1 1 calc R . .
H22C H 0.4824 0.2035 0.1823 0.038 Uiso 1 1 calc R . .
N1 N 0.29950(9) -0.14935(10) 0.34620(7) 0.0102(2) Uani 1 1 d . . .
P1 P 0.17100(3) -0.09729(3) 0.20950(2) 0.01066(8) Uani 1 1 d . . .
P2 P 0.26426(3) 0.06625(3) 0.41673(2) 0.01015(8) Uani 1 1 d . . .
P3 P 0.39940(3) 0.04684(3) 0.24014(2) 0.01262(9) Uani 1 1 d . . .
Co1 Co 0.266473(14) 0.000850(15) 0.292879(12) 0.00921(6) Uani 1 1 d . . .
H1 H 0.2264(13) 0.1099(14) 0.2588(11) 0.011 Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.505(2) . ?
C1 P1 1.8651(16) . ?
C2 N1 1.3686(18) . ?
C2 C3 1.390(2) . ?
C3 C4 1.387(2) . ?
C4 C5 1.390(2) . ?
C5 C6 1.385(2) . ?
C6 N1 1.3721(19) . ?
C6 C7 1.507(2) . ?
C7 P2 1.8623(16) . ?
C8 C9 1.529(2) . ?
C8 C10 1.533(2) . ?
C8 P1 1.8624(16) . ?
C11 C13 1.528(2) . ?
C11 C12 1.531(2) . ?
C11 P1 1.8702(17) . ?
C14 C15 1.524(2) . ?
C14 C16 1.534(2) . ?
C14 P2 1.8674(16) . ?
C17 C18 1.530(2) . ?
C17 C19 1.537(2) . ?
C17 P2 1.8744(16) . ?
C20 P3 1.8501(18) . ?
C21 P3 1.8473(18) . ?
C22 P3 1.8396(18) . ?
N1 Co1 1.9499(14) . ?
P1 Co1 2.1287(6) . ?
P2 Co1 2.1396(7) . ?
P3 Co1 2.1591(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
C2 C1 P1 107.86(10) . . ?
N1 C2 C3 121.95(14) . . ?
N1 C2 C1 115.70(12) . . ?
C3 C2 C1 122.31(13) . . ?
C2 C3 C4 119.82(14) . . ?
C3 C4 C5 118.53(13) . . ?
C6 C5 C4 119.95(14) . . ?
N1 C6 C5 121.92(13) . . ?
N1 C6 C7 115.15(12) . . ?
C5 C6 C7 122.88(13) . . ?
C6 C7 P2 105.66(10) . . ?
C9 C8 C10 111.49(14) . . ?
C9 C8 P1 116.10(11) . . ?
C10 C8 P1 111.94(11) . . ?
C13 C11 C12 110.04(13) . . ?
C13 C11 P1 109.89(11) . . ?
C12 C11 P1 111.44(11) . . ?
C15 C14 C16 110.05(13) . . ?
C15 C14 P2 113.47(11) . . ?
C16 C14 P2 108.83(11) . . ?
C18 C17 C19 110.61(13) . . ?
C18 C17 P2 109.50(11) . . ?
C19 C17 P2 116.99(11) . . ?
C2 N1 C6 117.80(12) . . ?
C2 N1 Co1 121.37(10) . . ?
C6 N1 Co1 120.53(9) . . ?
C8 P1 C1 100.70(7) . . ?
C8 P1 C11 103.49(7) . . ?
C1 P1 C11 100.90(7) . . ?
C8 P1 Co1 121.23(5) . . ?
C1 P1 Co1 99.49(5) . . ?
C11 P1 Co1 125.65(5) . . ?
C7 P2 C14 106.93(7) . . ?
C7 P2 C17 100.25(7) . . ?
C14 P2 C17 100.39(7) . . ?
C7 P2 Co1 97.77(5) . . ?
C14 P2 Co1 125.41(5) . . ?
C17 P2 Co1 122.33(5) . . ?
C22 P3 C21 97.69(9) . . ?
C22 P3 C20 98.85(8) . . ?
C21 P3 C20 96.82(9) . . ?
C22 P3 Co1 120.19(6) . . ?
C21 P3 Co1 119.70(6) . . ?
C20 P3 Co1 118.70(6) . . ?
N1 Co1 P1 86.24(4) . . ?
N1 Co1 P2 84.84(4) . . ?
P1 Co1 P2 136.06(2) . . ?
N1 Co1 P3 102.04(4) . . ?
P1 Co1 P3 112.63(3) . . ?
P2 Co1 P3 111.31(2) . . ?

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
P1 C1 C2 N1 -23.54(16) . . . . ?
P1 C1 C2 C3 154.07(12) . . . . ?
N1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C4 -177.17(14) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 C6 -1.4(2) . . . . ?
C4 C5 C6 N1 0.7(2) . . . . ?
C4 C5 C6 C7 178.20(14) . . . . ?
N1 C6 C7 P2 30.24(15) . . . . ?
C5 C6 C7 P2 -147.43(12) . . . . ?
C3 C2 N1 C6 -1.1(2) . . . . ?
C1 C2 N1 C6 176.55(12) . . . . ?
C3 C2 N1 Co1 -174.75(11) . . . . ?
C1 C2 N1 Co1 2.87(17) . . . . ?
C5 C6 N1 C2 0.6(2) . . . . ?
C7 C6 N1 C2 -177.12(12) . . . . ?
C5 C6 N1 Co1 174.32(11) . . . . ?
C7 C6 N1 Co1 -3.38(17) . . . . ?
C9 C8 P1 C1 65.44(14) . . . . ?
C10 C8 P1 C1 -164.97(11) . . . . ?
C9 C8 P1 C11 -38.63(14) . . . . ?
C10 C8 P1 C11 90.95(12) . . . . ?
C9 C8 P1 Co1 173.55(10) . . . . ?
C10 C8 P1 Co1 -56.87(13) . . . . ?
C2 C1 P1 C8 155.12(10) . . . . ?
C2 C1 P1 C11 -98.72(11) . . . . ?
C2 C1 P1 Co1 30.62(10) . . . . ?
C13 C11 P1 C8 165.75(11) . . . . ?
C12 C11 P1 C8 -72.00(12) . . . . ?
C13 C11 P1 C1 61.82(11) . . . . ?
C12 C11 P1 C1 -175.93(11) . . . . ?
C13 C11 P1 Co1 -48.34(12) . . . . ?
C12 C11 P1 Co1 73.91(12) . . . . ?
C6 C7 P2 C14 -170.32(9) . . . . ?
C6 C7 P2 C17 85.40(11) . . . . ?
C6 C7 P2 Co1 -39.57(10) . . . . ?
C15 C14 P2 C7 31.77(13) . . . . ?
C16 C14 P2 C7 154.66(11) . . . . ?
C15 C14 P2 C17 135.94(12) . . . . ?
C16 C14 P2 C17 -101.17(12) . . . . ?
C15 C14 P2 Co1 -81.18(12) . . . . ?
C16 C14 P2 Co1 41.71(13) . . . . ?
C18 C17 P2 C7 176.87(11) . . . . ?
C19 C17 P2 C7 50.04(13) . . . . ?
C18 C17 P2 C14 67.36(12) . . . . ?
C19 C17 P2 C14 -59.47(13) . . . . ?
C18 C17 P2 Co1 -77.04(12) . . . . ?
C19 C17 P2 Co1 156.13(10) . . . . ?
C2 N1 Co1 P1 15.82(10) . . . . ?
C6 N1 Co1 P1 -157.70(11) . . . . ?
C2 N1 Co1 P2 152.75(11) . . . . ?
C6 N1 Co1 P2 -20.77(10) . . . . ?
C2 N1 Co1 P3 -96.53(11) . . . . ?
C6 N1 Co1 P3 89.95(11) . . . . ?
C8 P1 Co1 N1 -132.06(7) . . . . ?
C1 P1 Co1 N1 -23.31(6) . . . . ?
C11 P1 Co1 N1 87.53(7) . . . . ?
C8 P1 Co1 P2 149.36(6) . . . . ?
C1 P1 Co1 P2 -101.88(5) . . . . ?
C11 P1 Co1 P2 8.96(7) . . . . ?
C8 P1 Co1 P3 -30.58(6) . . . . ?
C1 P1 Co1 P3 78.17(5) . . . . ?
C11 P1 Co1 P3 -170.99(6) . . . . ?
C7 P2 Co1 N1 30.45(6) . . . . ?
C14 P2 Co1 N1 147.68(8) . . . . ?
C17 P2 Co1 N1 -76.95(7) . . . . ?
C7 P2 Co1 P1 109.57(6) . . . . ?
C14 P2 Co1 P1 -133.20(7) . . . . ?
C17 P2 Co1 P1 2.17(6) . . . . ?
C7 P2 Co1 P3 -70.48(6) . . . . ?
C14 P2 Co1 P3 46.75(7) . . . . ?
C17 P2 Co1 P3 -177.88(6) . . . . ?
C22 P3 Co1 N1 -163.41(8) . . . . ?
C21 P3 Co1 N1 75.92(10) . . . . ?
C20 P3 Co1 N1 -41.99(7) . . . . ?
C22 P3 Co1 P1 105.66(8) . . . . ?
C21 P3 Co1 P1 -15.01(9) . . . . ?
C20 P3 Co1 P1 -132.92(7) . . . . ?
C22 P3 Co1 P2 -74.30(8) . . . . ?
C21 P3 Co1 P2 165.03(8) . . . . ?
C20 P3 Co1 P2 47.12(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.064
_database_code_depnum_ccdc_archive 'CCDC 982449'
#######################################################################
#
#                 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_sps153

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H51 Co N P3'
_chemical_formula_weight         517.51

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'
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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0117(13)
_cell_length_b                   10.3818(13)
_cell_length_c                   15.817(2)
_cell_angle_alpha                95.298(2)
_cell_angle_beta                 96.632(3)
_cell_angle_gamma                116.746(2)
_cell_volume                     1438.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9935
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      27.52

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_min          0.066
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_max          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             560
_exptl_absorpt_coefficient_mu    0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6861
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 collected, solved and refined by Scott P. Semproni
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_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            23541
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6549
_reflns_number_gt                5807
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0332P)²+0.7313P] where P=(Fo²+2Fc²)/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         6549
_refine_ls_number_parameters     334
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0677
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.013
_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
C1 C -0.08589(17) 0.35683(17) 0.07387(9) 0.0210(3) Uani 1 1 d . . .
H1A H -0.1740 0.3033 0.0263 0.025 Uiso 1 1 calc R . .
H1B H -0.0353 0.4611 0.0671 0.025 Uiso 1 1 calc R . .
C2 C 0.02347(16) 0.29479(15) 0.07059(9) 0.0176(3) Uani 1 1 d . . .
C3 C 0.04824(18) 0.24050(17) -0.00597(10) 0.0239(3) Uani 1 1 d . . .
H3 H -0.0037 0.2433 -0.0594 0.029 Uiso 1 1 calc R . .
C4 C 0.14818(19) 0.18221(18) -0.00500(10) 0.0265(3) Uani 1 1 d . . .
H4 H 0.1672 0.1461 -0.0572 0.032 Uiso 1 1 calc R . .
C5 C 0.22002(17) 0.17784(16) 0.07431(10) 0.0227(3) Uani 1 1 d . . .
H5 H 0.2878 0.1367 0.0769 0.027 Uiso 1 1 calc R . .
C6 C 0.19292(16) 0.23351(15) 0.14973(9) 0.0174(3) Uani 1 1 d . . .
C7 C 0.26627(17) 0.23056(16) 0.23753(9) 0.0210(3) Uani 1 1 d . . .
H7A H 0.3698 0.3142 0.2531 0.025 Uiso 1 1 calc R . .
H7B H 0.2748 0.1391 0.2371 0.025 Uiso 1 1 calc R . .
C8 C -0.20628(17) 0.48749(16) 0.19019(11) 0.0235(3) Uani 1 1 d . . .
H8 H -0.1122 0.5794 0.1884 0.028 Uiso 1 1 calc R . .
C9 C -0.2471(2) 0.50874(19) 0.27899(12) 0.0312(4) Uani 1 1 d . . .
H9A H -0.2434 0.6048 0.2901 0.047 Uiso 1 1 calc R . .
H9B H -0.1742 0.5027 0.3234 0.047 Uiso 1 1 calc R . .
H9C H -0.3497 0.4323 0.2803 0.047 Uiso 1 1 calc R . .
C10 C -0.3263(2) 0.4794(2) 0.11786(12) 0.0340(4) Uani 1 1 d . . .
H10A H -0.4255 0.3994 0.1216 0.051 Uiso 1 1 calc R . .
H10B H -0.2992 0.4618 0.0619 0.051 Uiso 1 1 calc R . .
H10C H -0.3312 0.5720 0.1237 0.051 Uiso 1 1 calc R . .
C11 C -0.33915(18) 0.16986(18) 0.15073(14) 0.0361(4) Uani 1 1 d . . .
H11 H -0.4119 0.1931 0.1147 0.043 Uiso 1 1 calc R . .
C12 C -0.3255(2) 0.0470(2) 0.09886(19) 0.0590(7) Uani 1 1 d . . .
H12A H -0.2468 0.0298 0.1309 0.089 Uiso 1 1 calc R . .
H12B H -0.2978 0.0743 0.0433 0.089 Uiso 1 1 calc R . .
H12C H -0.4230 -0.0423 0.0889 0.089 Uiso 1 1 calc R . .
C13 C -0.4014(3) 0.1222(2) 0.23216(19) 0.0627(7) Uani 1 1 d . . .
H13A H -0.4995 0.0336 0.2165 0.094 Uiso 1 1 calc R . .
H13B H -0.4150 0.2004 0.2633 0.094 Uiso 1 1 calc R . .
H13C H -0.3298 0.1021 0.2691 0.094 Uiso 1 1 calc R . .
C14 C 0.29734(17) 0.32691(17) 0.41661(9) 0.0239(3) Uani 1 1 d . . .
H14 H 0.3719 0.4240 0.4046 0.029 Uiso 1 1 calc R . .
C15 C 0.3897(2) 0.2472(2) 0.43927(11) 0.0355(4) Uani 1 1 d . . .
H15A H 0.4756 0.3093 0.4856 0.053 Uiso 1 1 calc R . .
H15B H 0.4276 0.2256 0.3882 0.053 Uiso 1 1 calc R . .
H15C H 0.3249 0.1557 0.4585 0.053 Uiso 1 1 calc R . .
C16 C 0.2355(2) 0.3604(2) 0.49512(10) 0.0327(4) Uani 1 1 d . . .
H16A H 0.1770 0.2696 0.5170 0.049 Uiso 1 1 calc R . .
H16B H 0.1696 0.4039 0.4784 0.049 Uiso 1 1 calc R . .
H16C H 0.3204 0.4290 0.5403 0.049 Uiso 1 1 calc R . .
C17 C 0.03967(19) 0.04700(17) 0.33404(11) 0.0285(4) Uani 1 1 d . . .
H17 H 0.1110 0.0177 0.3661 0.034 Uiso 1 1 calc R . .
C18 C -0.0845(2) 0.0306(2) 0.38617(13) 0.0455(5) Uani 1 1 d . . .
H18A H -0.1481 0.0694 0.3584 0.068 Uiso 1 1 calc R . .
H18B H -0.0378 0.0848 0.4447 0.068 Uiso 1 1 calc R . .
H18C H -0.1473 -0.0731 0.3888 0.068 Uiso 1 1 calc R . .
C19 C -0.0318(3) -0.0526(2) 0.24682(13) 0.0484(5) Uani 1 1 d . . .
H19A H -0.0960 -0.1527 0.2557 0.073 Uiso 1 1 calc R . .
H19B H 0.0486 -0.0506 0.2161 0.073 Uiso 1 1 calc R . .
H19C H -0.0938 -0.0183 0.2127 0.073 Uiso 1 1 calc R . .
C23 C 0.35628(18) 0.69857(17) 0.23703(10) 0.0258(3) Uani 1 1 d . . .
H23 H 0.3932 0.8056 0.2549 0.031 Uiso 1 1 calc R A 1
N1 N 0.09611(13) 0.29365(12) 0.14926(7) 0.0150(2) Uani 1 1 d . B .
P1 P -0.15078(4) 0.33867(4) 0.17914(3) 0.01837(8) Uani 1 1 d . B .
P2 P 0.14858(4) 0.24141(4) 0.31759(2) 0.01761(8) Uani 1 1 d . B .
Co1 Co 0.05005(2) 0.360681(19) 0.256557(12) 0.01490(6) Uani 1 1 d . . .
P3A P 0.18589(18) 0.59659(9) 0.28536(9) 0.0175(3) Uani 0.667(5) 1 d P B 1
C20A C 0.2520(3) 0.6896(3) 0.40029(18) 0.0263(7) Uani 0.667(5) 1 d P B 1
H20A H 0.3092 0.6437 0.4300 0.032 Uiso 0.667(5) 1 calc PR B 1
C21A C 0.1136(7) 0.6593(8) 0.4452(6) 0.0419(9) Uani 0.667(5) 1 d P B 1
H21A H 0.1488 0.6950 0.5073 0.063 Uiso 0.667(5) 1 calc PR B 1
H21B H 0.0451 0.5539 0.4356 0.063 Uiso 0.667(5) 1 calc PR B 1
H21C H 0.0594 0.7099 0.4212 0.063 Uiso 0.667(5) 1 calc PR B 1
C22A C 0.3617(5) 0.8551(5) 0.4115(3) 0.0419(9) Uani 0.667(5) 1 d P B 1
H22A H 0.3202 0.9000 0.3714 0.063 Uiso 0.667(5) 1 calc PR B 1
H22B H 0.4609 0.8696 0.3993 0.063 Uiso 0.667(5) 1 calc PR B 1
H22C H 0.3736 0.9007 0.4708 0.063 Uiso 0.667(5) 1 calc PR B 1
P3B P 0.2316(4) 0.58403(17) 0.30721(18) 0.0152(6) Uani 0.333(5) 1 d PD B 2
C20B C 0.1916(7) 0.7154(5) 0.3755(3) 0.0230(13) Uani 0.333(5) 1 d P B 2
H20B H 0.1075 0.7247 0.3405 0.028 Uiso 0.333(5) 1 calc PR B 2
C22B C 0.3216(10) 0.8687(10) 0.4042(7) 0.0419(9) Uani 0.333(5) 1 d P B 2
H22D H 0.2879 0.9274 0.4394 0.063 Uiso 0.333(5) 1 calc PR B 2
H22E H 0.3537 0.9137 0.3534 0.063 Uiso 0.333(5) 1 calc PR B 2
H22F H 0.4071 0.8642 0.4383 0.063 Uiso 0.333(5) 1 calc PR B 2
C21B C 0.1399(16) 0.6642(18) 0.4518(11) 0.0419(9) Uani 0.333(5) 1 d P B 2
H21D H 0.2202 0.6555 0.4886 0.063 Uiso 0.333(5) 1 calc PR B 2
H21E H 0.0496 0.5684 0.4364 0.063 Uiso 0.333(5) 1 calc PR B 2
H21F H 0.1140 0.7336 0.4831 0.063 Uiso 0.333(5) 1 calc PR B 2
C24B C 0.4865(3) 0.6609(3) 0.2702(2) 0.0362(7) Uani 0.683(4) 1 d P B 1
H24A H 0.4541 0.5573 0.2502 0.054 Uiso 0.683(4) 1 calc PR B 1
H24B H 0.5085 0.6805 0.3334 0.054 Uiso 0.683(4) 1 calc PR B 1
H24C H 0.5782 0.7212 0.2477 0.054 Uiso 0.683(4) 1 calc PR B 1
C25B C 0.3179(4) 0.6638(4) 0.14024(19) 0.0655(14) Uani 0.683(4) 1 d P B 1
H25A H 0.4069 0.7248 0.1159 0.098 Uiso 0.683(4) 1 calc PR B 1
H25B H 0.2336 0.6835 0.1201 0.098 Uiso 0.683(4) 1 calc PR B 1
H25C H 0.2882 0.5605 0.1216 0.098 Uiso 0.683(4) 1 calc PR B 1
C25A C 0.2516(6) 0.7442(6) 0.1721(3) 0.0280(13) Uani 0.317(4) 1 d P B 2
H25D H 0.3128 0.8038 0.1329 0.042 Uiso 0.317(4) 1 calc PR B 2
H25E H 0.2137 0.8004 0.2059 0.042 Uiso 0.317(4) 1 calc PR B 2
H25F H 0.1655 0.6556 0.1385 0.042 Uiso 0.317(4) 1 calc PR B 2
C24A C 0.4246(7) 0.6268(6) 0.1861(5) 0.0407(18) Uani 0.317(4) 1 d P B 2
H24D H 0.3443 0.5424 0.1461 0.061 Uiso 0.317(4) 1 calc PR B 2
H24E H 0.4824 0.5939 0.2248 0.061 Uiso 0.317(4) 1 calc PR B 2
H24F H 0.4928 0.6961 0.1534 0.061 Uiso 0.317(4) 1 calc PR B 2
H1P H 0.118(4) 0.683(4) 0.262(2) 0.049 Uiso 0.667(5) 1 d P B 1
H2P H 0.353(5) 0.598(7) 0.368(3) 0.049 Uiso 0.333(5) 1 d PD B 2
H1 H -0.012(2) 0.371(2) 0.3334(14) 0.049 Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.503(2) . ?
C1 P1 1.8514(15) . ?
C2 N1 1.3707(18) . ?
C2 C3 1.384(2) . ?
C3 C4 1.382(2) . ?
C4 C5 1.387(2) . ?
C5 C6 1.385(2) . ?
C6 N1 1.3687(18) . ?
C6 C7 1.504(2) . ?
C7 P2 1.8553(15) . ?
C8 C10 1.528(2) . ?
C8 C9 1.531(2) . ?
C8 P1 1.8633(15) . ?
C11 C12 1.519(3) . ?
C11 C13 1.522(3) . ?
C11 P1 1.8746(17) . ?
C14 C15 1.527(2) . ?
C14 C16 1.529(2) . ?
C14 P2 1.8638(15) . ?
C17 C18 1.525(3) . ?
C17 C19 1.525(2) . ?
C17 P2 1.8740(16) . ?
C23 C24A 1.465(6) . ?
C23 C25B 1.503(3) . ?
C23 C24B 1.571(3) . ?
C23 C25A 1.632(5) . ?
C23 P3B 1.853(2) . ?
C23 P3A 1.8548(18) . ?
N1 Co1 1.9567(12) . ?
P1 Co1 2.1355(5) . ?
P2 Co1 2.1304(4) . ?
Co1 P3A 2.1699(8) . ?
Co1 P3B 2.2021(16) . ?
P3A C20A 1.870(3) . ?
C20A C22A 1.546(5) . ?
C20A C21A 1.549(8) . ?
P3B C20B 1.872(6) . ?
C20B C21B 1.42(2) . ?
C20B C22B 1.516(10) . ?

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
C2 C1 P1 108.61(10) . . ?
N1 C2 C3 121.98(13) . . ?
N1 C2 C1 115.20(12) . . ?
C3 C2 C1 122.82(13) . . ?
C4 C3 C2 120.29(14) . . ?
C3 C4 C5 118.21(14) . . ?
C6 C5 C4 120.00(14) . . ?
N1 C6 C5 122.12(13) . . ?
N1 C6 C7 115.46(12) . . ?
C5 C6 C7 122.41(13) . . ?
C6 C7 P2 108.97(10) . . ?
C10 C8 C9 111.46(13) . . ?
C10 C8 P1 116.46(12) . . ?
C9 C8 P1 111.53(10) . . ?
C12 C11 C13 110.34(17) . . ?
C12 C11 P1 110.85(13) . . ?
C13 C11 P1 110.26(16) . . ?
C15 C14 C16 110.37(14) . . ?
C15 C14 P2 116.05(11) . . ?
C16 C14 P2 112.55(11) . . ?
C18 C17 C19 109.54(16) . . ?
C18 C17 P2 110.49(13) . . ?
C19 C17 P2 109.75(11) . . ?
C24A C23 C25B 57.8(3) . . ?
C24A C23 C24B 52.4(3) . . ?
C25B C23 C24B 109.9(2) . . ?
C24A C23 C25A 109.3(4) . . ?
C25B C23 C25A 51.8(3) . . ?
C24B C23 C25A 159.0(2) . . ?
C24A C23 P3B 114.6(3) . . ?
C25B C23 P3B 122.64(17) . . ?
C24B C23 P3B 91.88(19) . . ?
C25A C23 P3B 106.6(2) . . ?
C24A C23 P3A 123.1(2) . . ?
C25B C23 P3A 110.69(16) . . ?
C24B C23 P3A 110.50(15) . . ?
C25A C23 P3A 87.7(2) . . ?
P3B C23 P3A 18.92(8) . . ?
C6 N1 C2 117.39(12) . . ?
C6 N1 Co1 121.37(9) . . ?
C2 N1 Co1 121.05(10) . . ?
C1 P1 C8 100.88(7) . . ?
C1 P1 C11 102.07(8) . . ?
C8 P1 C11 102.63(7) . . ?
C1 P1 Co1 99.00(5) . . ?
C8 P1 Co1 120.70(5) . . ?
C11 P1 Co1 126.55(6) . . ?
C7 P2 C14 99.97(7) . . ?
C7 P2 C17 103.31(8) . . ?
C14 P2 C17 103.18(7) . . ?
C7 P2 Co1 99.67(5) . . ?
C14 P2 Co1 121.48(5) . . ?
C17 P2 Co1 124.56(6) . . ?
N1 Co1 P2 86.50(4) . . ?
N1 Co1 P1 86.10(4) . . ?
P2 Co1 P1 143.509(17) . . ?
N1 Co1 P3A 107.51(4) . . ?
P2 Co1 P3A 114.96(6) . . ?
P1 Co1 P3A 101.34(6) . . ?
N1 Co1 P3B 107.82(5) . . ?
P2 Co1 P3B 98.96(12) . . ?
P1 Co1 P3B 117.32(12) . . ?
P3A Co1 P3B 16.00(6) . . ?
C23 P3A C20A 101.71(12) . . ?
C23 P3A Co1 123.05(7) . . ?
C20A P3A Co1 119.54(13) . . ?
C22A C20A C21A 111.5(3) . . ?
C22A C20A P3A 113.9(2) . . ?
C21A C20A P3A 110.0(3) . . ?
C23 P3B C20B 103.57(19) . . ?
C23 P3B Co1 121.45(11) . . ?
C20B P3B Co1 120.3(2) . . ?
C21B C20B C22B 106.1(7) . . ?
C21B C20B P3B 112.8(8) . . ?
C22B C20B P3B 116.6(4) . . ?

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
P1 C1 C2 N1 -24.40(15) . . . . ?
P1 C1 C2 C3 154.70(12) . . . . ?
N1 C2 C3 C4 0.3(2) . . . . ?
C1 C2 C3 C4 -178.79(14) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C4 C5 C6 N1 0.1(2) . . . . ?
C4 C5 C6 C7 179.41(14) . . . . ?
N1 C6 C7 P2 22.30(15) . . . . ?
C5 C6 C7 P2 -157.05(12) . . . . ?
C5 C6 N1 C2 1.2(2) . . . . ?
C7 C6 N1 C2 -178.20(12) . . . . ?
C5 C6 N1 Co1 176.21(11) . . . . ?
C7 C6 N1 Co1 -3.15(16) . . . . ?
C3 C2 N1 C6 -1.33(19) . . . . ?
C1 C2 N1 C6 177.78(12) . . . . ?
C3 C2 N1 Co1 -176.40(11) . . . . ?
C1 C2 N1 Co1 2.71(16) . . . . ?
C2 C1 P1 C8 155.65(10) . . . . ?
C2 C1 P1 C11 -98.76(11) . . . . ?
C2 C1 P1 Co1 31.82(10) . . . . ?
C10 C8 P1 C1 57.54(13) . . . . ?
C9 C8 P1 C1 -173.00(12) . . . . ?
C10 C8 P1 C11 -47.60(14) . . . . ?
C9 C8 P1 C11 81.86(13) . . . . ?
C10 C8 P1 Co1 164.95(10) . . . . ?
C9 C8 P1 Co1 -65.58(12) . . . . ?
C12 C11 P1 C1 48.86(17) . . . . ?
C13 C11 P1 C1 171.34(13) . . . . ?
C12 C11 P1 C8 153.08(16) . . . . ?
C13 C11 P1 C8 -84.44(14) . . . . ?
C12 C11 P1 Co1 -62.10(19) . . . . ?
C13 C11 P1 Co1 60.39(15) . . . . ?
C6 C7 P2 C14 -153.19(10) . . . . ?
C6 C7 P2 C17 100.58(11) . . . . ?
C6 C7 P2 Co1 -28.60(10) . . . . ?
C15 C14 P2 C7 -55.43(14) . . . . ?
C16 C14 P2 C7 176.08(12) . . . . ?
C15 C14 P2 C17 50.90(14) . . . . ?
C16 C14 P2 C17 -77.59(13) . . . . ?
C15 C14 P2 Co1 -163.35(11) . . . . ?
C16 C14 P2 Co1 68.15(13) . . . . ?
C18 C17 P2 C7 -169.91(12) . . . . ?
C19 C17 P2 C7 -49.01(15) . . . . ?
C18 C17 P2 C14 86.31(13) . . . . ?
C19 C17 P2 C14 -152.79(14) . . . . ?
C18 C17 P2 Co1 -58.03(14) . . . . ?
C19 C17 P2 Co1 62.86(16) . . . . ?
C6 N1 Co1 P2 -14.21(10) . . . . ?
C2 N1 Co1 P2 160.67(10) . . . . ?
C6 N1 Co1 P1 -158.45(10) . . . . ?
C2 N1 Co1 P1 16.42(10) . . . . ?
C6 N1 Co1 P3A 100.87(12) . . . . ?
C2 N1 Co1 P3A -84.25(12) . . . . ?
C6 N1 Co1 P3B 84.08(16) . . . . ?
C2 N1 Co1 P3B -101.04(16) . . . . ?
C7 P2 Co1 N1 21.42(6) . . . . ?
C14 P2 Co1 N1 129.50(7) . . . . ?
C17 P2 Co1 N1 -92.22(8) . . . . ?
C7 P2 Co1 P1 100.05(6) . . . . ?
C14 P2 Co1 P1 -151.87(6) . . . . ?
C17 P2 Co1 P1 -13.59(8) . . . . ?
C7 P2 Co1 P3A -86.28(6) . . . . ?
C14 P2 Co1 P3A 21.80(7) . . . . ?
C17 P2 Co1 P3A 160.08(7) . . . . ?
C7 P2 Co1 P3B -86.09(6) . . . . ?
C14 P2 Co1 P3B 22.00(7) . . . . ?
C17 P2 Co1 P3B 160.28(8) . . . . ?
C1 P1 Co1 N1 -24.10(6) . . . . ?
C8 P1 Co1 N1 -132.53(7) . . . . ?
C11 P1 Co1 N1 88.29(9) . . . . ?
C1 P1 Co1 P2 -102.86(5) . . . . ?
C8 P1 Co1 P2 148.71(6) . . . . ?
C11 P1 Co1 P2 9.53(9) . . . . ?
C1 P1 Co1 P3A 82.99(5) . . . . ?
C8 P1 Co1 P3A -25.44(6) . . . . ?
C11 P1 Co1 P3A -164.62(9) . . . . ?
C1 P1 Co1 P3B 83.96(7) . . . . ?
C8 P1 Co1 P3B -24.47(7) . . . . ?
C11 P1 Co1 P3B -163.65(9) . . . . ?
C24A C23 P3A C20A 128.1(4) . . . . ?
C25B C23 P3A C20A -167.6(3) . . . . ?
C24B C23 P3A C20A 70.4(2) . . . . ?
C25A C23 P3A C20A -120.2(3) . . . . ?
P3B C23 P3A C20A 59.8(2) . . . . ?
C24A C23 P3A Co1 -9.2(4) . . . . ?
C25B C23 P3A Co1 55.0(3) . . . . ?
C24B C23 P3A Co1 -66.93(19) . . . . ?
C25A C23 P3A Co1 102.4(2) . . . . ?
P3B C23 P3A Co1 -77.5(2) . . . . ?
N1 Co1 P3A C23 -18.62(16) . . . . ?
P2 Co1 P3A C23 75.76(14) . . . . ?
P1 Co1 P3A C23 -108.08(13) . . . . ?
P3B Co1 P3A C23 75.1(2) . . . . ?
N1 Co1 P3A C20A -148.95(17) . . . . ?
P2 Co1 P3A C20A -54.57(18) . . . . ?
P1 Co1 P3A C20A 121.59(18) . . . . ?
P3B Co1 P3A C20A -55.3(2) . . . . ?
C23 P3A C20A C22A 34.5(2) . . . . ?
Co1 P3A C20A C22A 173.7(2) . . . . ?
C23 P3A C20A C21A 160.5(4) . . . . ?
Co1 P3A C20A C21A -60.2(5) . . . . ?
C24A C23 P3B C20B 170.7(4) . . . . ?
C25B C23 P3B C20B -123.1(4) . . . . ?
C24B C23 P3B C20B 121.7(3) . . . . ?
C25A C23 P3B C20B -68.3(4) . . . . ?
P3A C23 P3B C20B -68.2(4) . . . . ?
C24A C23 P3B Co1 -50.2(4) . . . . ?
C25B C23 P3B Co1 16.0(4) . . . . ?
C24B C23 P3B Co1 -99.1(2) . . . . ?
C25A C23 P3B Co1 70.9(3) . . . . ?
P3A C23 P3B Co1 70.9(3) . . . . ?
N1 Co1 P3B C23 19.6(3) . . . . ?
P2 Co1 P3B C23 108.8(2) . . . . ?
P1 Co1 P3B C23 -75.3(2) . . . . ?
P3A Co1 P3B C23 -71.9(3) . . . . ?
N1 Co1 P3B C20B 152.1(3) . . . . ?
P2 Co1 P3B C20B -118.7(4) . . . . ?
P1 Co1 P3B C20B 57.2(4) . . . . ?
P3A Co1 P3B C20B 60.7(4) . . . . ?
C23 P3B C20B C21B -160.8(7) . . . . ?
Co1 P3B C20B C21B 59.5(8) . . . . ?
C23 P3B C20B C22B -37.7(7) . . . . ?
Co1 P3B C20B C22B -177.4(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_database_code_depnum_ccdc_archive 'CCDC 982450'
#######################################################################
#
#                 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_sps143

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H38 Co N P2'
_chemical_formula_weight         401.37

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'
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   C2/c

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'
'-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                   19.236(5)
_cell_length_b                   9.591(5)
_cell_length_c                   11.786(5)
_cell_angle_alpha                90.000
_cell_angle_beta                 100.635(5)
_cell_angle_gamma                90.000
_cell_volume                     2137.1(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    105(2)
_cell_measurement_reflns_used    5551
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      27.56

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_min          0.054
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_max          0.209
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'

_exptl_special_details           
;
 Collected, solved and refined by Scott P. Semproni
;

_diffrn_ambient_temperature      105(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 APEX II CCD'
_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            8476
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         27.58
_reflns_number_total             2404
_reflns_number_gt                2093
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR92 (Giacavazzo, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP3 (Farraguia, 1994)'

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0536P)²+0.0000P] where P=(Fo²+2Fc²)/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         2404
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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
C1 C 0.08148(8) 0.04722(14) 0.61533(13) 0.0162(3) Uani 1 1 d . . .
H1A H 0.0564 0.0501 0.5341 0.019 Uiso 1 1 calc R . .
H1B H 0.1286 0.0049 0.6171 0.019 Uiso 1 1 calc R . .
C2 C 0.04015(7) -0.03875(15) 0.68635(12) 0.0153(3) Uani 1 1 d . . .
C3 C 0.04138(8) -0.18351(16) 0.68607(13) 0.0192(3) Uani 1 1 d . . .
H3 H 0.0705 -0.2319 0.6422 0.023 Uiso 1 1 calc R . .
C4 C 0.0000 -0.2571(2) 0.7500 0.0224(5) Uani 1 2 d S . .
H4 H 0.0000 -0.3562 0.7500 0.027 Uiso 1 2 calc SR . .
C5 C 0.18227(8) 0.21881(16) 0.76269(14) 0.0189(3) Uani 1 1 d . . .
H5 H 0.2161 0.1946 0.7108 0.023 Uiso 1 1 calc R . .
C6 C 0.20417(9) 0.35895(18) 0.82064(15) 0.0295(4) Uani 1 1 d . . .
H6A H 0.1686 0.3886 0.8654 0.044 Uiso 1 1 calc R . .
H6B H 0.2078 0.4289 0.7614 0.044 Uiso 1 1 calc R . .
H6C H 0.2501 0.3490 0.8722 0.044 Uiso 1 1 calc R . .
C7 C 0.18571(9) 0.10482(18) 0.85479(14) 0.0263(4) Uani 1 1 d . . .
H7A H 0.2328 0.1045 0.9037 0.040 Uiso 1 1 calc R . .
H7B H 0.1765 0.0139 0.8171 0.040 Uiso 1 1 calc R . .
H7C H 0.1500 0.1233 0.9024 0.040 Uiso 1 1 calc R . .
C8 C 0.09737(7) 0.33198(15) 0.54617(12) 0.0162(3) Uani 1 1 d . . .
H8 H 0.0542 0.3076 0.4882 0.019 Uiso 1 1 calc R . .
C10 C 0.15976(9) 0.29777(17) 0.48818(15) 0.0244(4) Uani 1 1 d . . .
H10A H 0.1531 0.3429 0.4123 0.037 Uiso 1 1 calc R . .
H10B H 0.1628 0.1966 0.4787 0.037 Uiso 1 1 calc R . .
H10C H 0.2035 0.3319 0.5362 0.037 Uiso 1 1 calc R . .
N1 N 0.0000 0.03339(17) 0.7500 0.0137(3) Uani 1 2 d S . .
P1 P 0.091626(19) 0.22636(4) 0.67509(3) 0.01230(12) Uani 1 1 d . . .
Co1 Co 0.0000 0.23824(3) 0.7500 0.01237(11) Uani 1 2 d S . .
C9 C 0.09179(8) 0.48852(15) 0.56729(15) 0.0223(3) Uani 1 1 d . . .
H9A H 0.1362 0.5221 0.6137 0.033 Uiso 1 1 calc R . .
H9B H 0.0529 0.5062 0.6086 0.033 Uiso 1 1 calc R . .
H9C H 0.0827 0.5377 0.4931 0.033 Uiso 1 1 calc R . .
H2T H 0.0384(11) 0.2467(16) 0.8663(17) 0.027 Uiso 1 1 d . . .
H1T H 0.0000 0.376(3) 0.7500 0.027 Uiso 1 2 d S . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 C2 1.503(2) . ?
C1 P1 1.8535(16) . ?
C2 N1 1.3608(17) . ?
C2 C3 1.389(2) . ?
C3 C4 1.3859(19) . ?
C4 C3 1.3859(19) 2_556 ?
C5 C7 1.533(2) . ?
C5 C6 1.531(2) . ?
C5 P1 1.8565(16) . ?
C8 C10 1.523(2) . ?
C8 C9 1.529(2) . ?
C8 P1 1.8463(16) . ?
N1 C2 1.3608(17) 2_556 ?
N1 Co1 1.9647(19) . ?
P1 Co1 2.1150(6) . ?
Co1 P1 2.1150(6) 2_556 ?

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
C2 C1 P1 109.05(10) . . ?
N1 C2 C3 121.42(14) . . ?
N1 C2 C1 116.14(14) . . ?
C3 C2 C1 122.43(13) . . ?
C4 C3 C2 119.74(15) . . ?
C3 C4 C3 118.8(2) . 2_556 ?
C7 C5 C6 109.74(14) . . ?
C7 C5 P1 109.56(11) . . ?
C6 C5 P1 111.51(11) . . ?
C10 C8 C9 111.68(13) . . ?
C10 C8 P1 115.03(10) . . ?
C9 C8 P1 112.84(11) . . ?
C2 N1 C2 118.88(18) 2_556 . ?
C2 N1 Co1 120.56(9) 2_556 . ?
C2 N1 Co1 120.56(9) . . ?
C8 P1 C1 102.36(7) . . ?
C8 P1 C5 106.64(7) . . ?
C1 P1 C5 101.39(7) . . ?
C8 P1 Co1 119.67(5) . . ?
C1 P1 Co1 99.85(5) . . ?
C5 P1 Co1 122.64(6) . . ?
N1 Co1 P1 86.911(11) . . ?
N1 Co1 P1 86.911(12) . 2_556 ?
P1 Co1 P1 173.82(2) . 2_556 ?

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
P1 C1 C2 N1 20.67(14) . . . . ?
P1 C1 C2 C3 -160.49(11) . . . . ?
N1 C2 C3 C4 1.24(19) . . . . ?
C1 C2 C3 C4 -177.53(11) . . . . ?
C2 C3 C4 C3 -0.60(9) . . . 2_556 ?
C3 C2 N1 C2 -0.62(10) . . . 2_556 ?
C1 C2 N1 C2 178.22(13) . . . 2_556 ?
C3 C2 N1 Co1 179.38(10) . . . . ?
C1 C2 N1 Co1 -1.78(13) . . . . ?
C10 C8 P1 C1 -61.35(12) . . . . ?
C9 C8 P1 C1 168.93(10) . . . . ?
C10 C8 P1 C5 44.70(13) . . . . ?
C9 C8 P1 C5 -85.03(11) . . . . ?
C10 C8 P1 Co1 -170.40(9) . . . . ?
C9 C8 P1 Co1 59.87(11) . . . . ?
C2 C1 P1 C8 -151.02(10) . . . . ?
C2 C1 P1 C5 98.91(11) . . . . ?
C2 C1 P1 Co1 -27.49(10) . . . . ?
C7 C5 P1 C8 -166.14(11) . . . . ?
C6 C5 P1 C8 72.17(13) . . . . ?
C7 C5 P1 C1 -59.40(12) . . . . ?
C6 C5 P1 C1 178.91(12) . . . . ?
C7 C5 P1 Co1 50.26(13) . . . . ?
C6 C5 P1 Co1 -71.43(13) . . . . ?
C2 N1 Co1 P1 165.26(7) 2_556 . . . ?
C2 N1 Co1 P1 -14.74(7) . . . . ?
C2 N1 Co1 P1 -14.74(7) 2_556 . . 2_556 ?
C2 N1 Co1 P1 165.26(7) . . . 2_556 ?
C8 P1 Co1 N1 131.54(6) . . . . ?
C1 P1 Co1 N1 21.12(5) . . . . ?
C5 P1 Co1 N1 -89.32(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        'ACTA 50'
_diffrn_measured_fraction_theta_full 'ACTA 50'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.058
_database_code_depnum_ccdc_archive 'CCDC 982451'
