# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  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. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_m1188
_database_code_depnum_ccdc_archive 'CCDC 916115'
#TrackingRef 'm1188.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H46 Co N P2, I'
_chemical_formula_sum            'C24 H46 Co I N P2'
_chemical_formula_weight         596.39
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'
I I -0.4742 1.8119 '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
_symmetry_space_group_name_Hall  -P1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.2349(3)
_cell_length_b                   12.3743(4)
_cell_length_c                   14.5566(5)
_cell_angle_alpha                73.304(2)
_cell_angle_beta                 76.195(2)
_cell_angle_gamma                88.421(2)
_cell_volume                     1378.42(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    23965
_cell_measurement_theta_min      2.5495
_cell_measurement_theta_max      28.47
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             614
_exptl_absorpt_coefficient_mu    1.869
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4273
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_process_details   'Bruker APEX 2'
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      120(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 Kappa CCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24085
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         28.47
_reflns_number_total             6937
_reflns_number_gt                5573
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'APEX - 2'
_computing_cell_refinement       'APEX - 2'
_computing_data_reduction        'APEX - 2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.9596P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6937
_refine_ls_number_parameters     275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0341
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0753
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.23638(4) 0.78650(3) 0.23559(2) 0.01792(8) Uani 1 1 d . . .
I1 I 0.77686(2) 0.270385(16) 0.404438(15) 0.03471(7) Uani 1 1 d . . .
N1 N 0.0297(3) 0.73426(18) 0.34518(15) 0.0189(4) Uani 1 1 d . . .
P1 P 0.18854(8) 0.95682(5) 0.25676(5) 0.01958(14) Uani 1 1 d . . .
P2 P 0.23347(8) 0.61154(5) 0.22132(5) 0.01746(13) Uani 1 1 d . . .
C1 C -0.0617(3) 0.8092(2) 0.38567(17) 0.0212(5) Uani 1 1 d . . .
C2 C -0.2267(3) 0.7836(2) 0.43947(18) 0.0248(6) Uani 1 1 d . . .
H2 H -0.2904 0.8387 0.4644 0.030 Uiso 1 1 calc R . .
C3 C -0.2970(3) 0.6779(3) 0.45634(19) 0.0281(6) Uani 1 1 d . . .
H3 H -0.4113 0.6606 0.4900 0.034 Uiso 1 1 calc R . .
C4 C -0.1998(3) 0.5976(2) 0.42383(18) 0.0240(6) Uani 1 1 d . . .
H4 H -0.2437 0.5226 0.4390 0.029 Uiso 1 1 calc R . .
C5 C -0.0367(3) 0.6277(2) 0.36849(17) 0.0202(5) Uani 1 1 d . . .
C6 C 0.0278(3) 0.9183(2) 0.37396(19) 0.0224(5) Uani 1 1 d . . .
H6A H 0.0809 0.9098 0.4298 0.027 Uiso 1 1 calc R . .
H6B H -0.0533 0.9787 0.3746 0.027 Uiso 1 1 calc R . .
C7 C 0.0765(3) 0.5423(2) 0.33506(18) 0.0211(5) Uani 1 1 d . . .
H7A H 0.0095 0.4849 0.3229 0.025 Uiso 1 1 calc R . .
H7B H 0.1333 0.5034 0.3875 0.025 Uiso 1 1 calc R . .
C8 C 0.0787(4) 1.0482(2) 0.1657(2) 0.0273(6) Uani 1 1 d . . .
C9 C -0.0840(4) 0.9836(3) 0.1770(2) 0.0364(7) Uani 1 1 d . . .
H9A H -0.1404 1.0247 0.1260 0.055 Uiso 1 1 calc R . .
H9B H -0.1572 0.9767 0.2425 0.055 Uiso 1 1 calc R . .
H9C H -0.0586 0.9082 0.1699 0.055 Uiso 1 1 calc R . .
C10 C 0.0359(5) 1.1634(3) 0.1818(3) 0.0418(8) Uani 1 1 d . . .
H10A H -0.0275 1.2043 0.1345 0.063 Uiso 1 1 calc R . .
H10B H 0.1395 1.2069 0.1720 0.063 Uiso 1 1 calc R . .
H10C H -0.0315 1.1529 0.2493 0.063 Uiso 1 1 calc R . .
C11 C 0.1844(4) 1.0638(3) 0.0601(2) 0.0362(7) Uani 1 1 d . . .
H11A H 0.2111 0.9896 0.0502 0.054 Uiso 1 1 calc R . .
H11B H 0.2884 1.1069 0.0501 0.054 Uiso 1 1 calc R . .
H11C H 0.1213 1.1047 0.0126 0.054 Uiso 1 1 calc R . .
C12 C 0.3536(3) 1.0377(2) 0.28277(19) 0.0242(6) Uani 1 1 d . . .
C13 C 0.4617(4) 0.9486(2) 0.3332(2) 0.0309(6) Uani 1 1 d . . .
H13A H 0.5436 0.9854 0.3547 0.046 Uiso 1 1 calc R . .
H13B H 0.5205 0.9088 0.2866 0.046 Uiso 1 1 calc R . .
H13C H 0.3903 0.8944 0.3907 0.046 Uiso 1 1 calc R . .
C14 C 0.2779(4) 1.1069(3) 0.3532(2) 0.0341(7) Uani 1 1 d . . .
H14A H 0.2169 1.0560 0.4165 0.051 Uiso 1 1 calc R . .
H14B H 0.2007 1.1601 0.3243 0.051 Uiso 1 1 calc R . .
H14C H 0.3676 1.1487 0.3639 0.051 Uiso 1 1 calc R . .
C15 C 0.4661(4) 1.1152(2) 0.1875(2) 0.0321(7) Uani 1 1 d . . .
H15A H 0.5588 1.1479 0.2036 0.048 Uiso 1 1 calc R . .
H15B H 0.4002 1.1759 0.1566 0.048 Uiso 1 1 calc R . .
H15C H 0.5107 1.0710 0.1416 0.048 Uiso 1 1 calc R . .
C16 C 0.4185(3) 0.5220(2) 0.23216(19) 0.0219(5) Uani 1 1 d . . .
C17 C 0.3722(4) 0.3946(2) 0.2732(2) 0.0285(6) Uani 1 1 d . . .
H17A H 0.3302 0.3693 0.2249 0.043 Uiso 1 1 calc R . .
H17B H 0.2853 0.3802 0.3350 0.043 Uiso 1 1 calc R . .
H17C H 0.4716 0.3533 0.2859 0.043 Uiso 1 1 calc R . .
C18 C 0.4974(3) 0.5584(2) 0.3049(2) 0.0274(6) Uani 1 1 d . . .
H18A H 0.5904 0.5101 0.3184 0.041 Uiso 1 1 calc R . .
H18B H 0.4129 0.5510 0.3668 0.041 Uiso 1 1 calc R . .
H18C H 0.5393 0.6372 0.2760 0.041 Uiso 1 1 calc R . .
C19 C 0.5481(4) 0.5433(3) 0.1333(2) 0.0300(6) Uani 1 1 d . . .
H19A H 0.6489 0.5025 0.1438 0.045 Uiso 1 1 calc R . .
H19B H 0.5769 0.6244 0.1057 0.045 Uiso 1 1 calc R . .
H19C H 0.5014 0.5167 0.0874 0.045 Uiso 1 1 calc R . .
C20 C 0.1386(3) 0.5978(2) 0.12005(19) 0.0232(5) Uani 1 1 d . . .
C21 C -0.0362(4) 0.6465(3) 0.1391(2) 0.0329(7) Uani 1 1 d . . .
H21A H -0.0858 0.6509 0.0833 0.049 Uiso 1 1 calc R . .
H21B H -0.0264 0.7222 0.1463 0.049 Uiso 1 1 calc R . .
H21C H -0.1078 0.5973 0.1998 0.049 Uiso 1 1 calc R . .
C22 C 0.2407(4) 0.6706(2) 0.01869(19) 0.0289(6) Uani 1 1 d . . .
H22A H 0.3568 0.6474 0.0081 0.043 Uiso 1 1 calc R . .
H22B H 0.2381 0.7503 0.0172 0.043 Uiso 1 1 calc R . .
H22C H 0.1921 0.6602 -0.0336 0.043 Uiso 1 1 calc R . .
C23 C 0.1205(4) 0.4758(2) 0.1181(2) 0.0315(7) Uani 1 1 d . . .
H23A H 0.0630 0.4289 0.1840 0.047 Uiso 1 1 calc R . .
H23B H 0.2317 0.4473 0.0984 0.047 Uiso 1 1 calc R . .
H23C H 0.0552 0.4732 0.0706 0.047 Uiso 1 1 calc R . .
C24 C 0.4464(4) 0.8380(2) 0.1285(2) 0.0276(6) Uani 1 1 d . . .
H24A H 0.4499 0.9204 0.1017 0.041 Uiso 1 1 calc R . .
H24B H 0.4477 0.8034 0.0756 0.041 Uiso 1 1 calc R . .
H24C H 0.5441 0.8152 0.1558 0.041 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01754(17) 0.01848(17) 0.01468(16) -0.00248(13) -0.00089(13) 0.00064(13)
I1 0.02840(11) 0.03095(11) 0.03340(11) 0.00212(8) -0.00021(8) 0.00425(7)
N1 0.0174(10) 0.0252(11) 0.0121(9) -0.0019(8) -0.0040(8) 0.0008(8)
P1 0.0217(3) 0.0197(3) 0.0141(3) -0.0024(2) -0.0014(2) 0.0028(2)
P2 0.0178(3) 0.0186(3) 0.0145(3) -0.0024(2) -0.0040(2) 0.0005(2)
C1 0.0193(13) 0.0316(14) 0.0113(10) -0.0030(10) -0.0047(9) 0.0018(10)
C2 0.0221(13) 0.0389(15) 0.0127(11) -0.0070(11) -0.0042(10) 0.0064(11)
C3 0.0180(13) 0.0499(18) 0.0140(11) -0.0058(12) -0.0032(10) -0.0028(12)
C4 0.0227(13) 0.0345(15) 0.0130(11) -0.0023(10) -0.0055(10) -0.0057(11)
C5 0.0201(13) 0.0286(13) 0.0111(10) -0.0017(10) -0.0068(9) -0.0005(10)
C6 0.0220(13) 0.0263(13) 0.0170(11) -0.0063(10) -0.0015(10) 0.0036(10)
C7 0.0226(13) 0.0211(12) 0.0161(11) 0.0012(9) -0.0058(10) -0.0023(10)
C8 0.0326(15) 0.0285(14) 0.0181(12) -0.0032(11) -0.0065(11) 0.0093(12)
C9 0.0311(16) 0.0493(19) 0.0261(14) -0.0032(14) -0.0116(12) 0.0074(14)
C10 0.058(2) 0.0333(17) 0.0363(17) -0.0071(14) -0.0216(16) 0.0244(15)
C11 0.0420(18) 0.0428(18) 0.0168(13) -0.0004(12) -0.0044(12) 0.0052(14)
C12 0.0263(14) 0.0217(13) 0.0217(12) -0.0043(10) -0.0020(11) -0.0040(10)
C13 0.0290(15) 0.0312(15) 0.0286(14) -0.0014(12) -0.0083(12) -0.0033(12)
C14 0.0412(18) 0.0299(15) 0.0306(15) -0.0134(13) -0.0013(13) -0.0038(13)
C15 0.0373(17) 0.0240(14) 0.0272(14) -0.0017(12) 0.0004(12) -0.0049(12)
C16 0.0224(13) 0.0216(12) 0.0238(13) -0.0069(10) -0.0094(11) 0.0042(10)
C17 0.0348(16) 0.0223(13) 0.0317(15) -0.0065(11) -0.0158(13) 0.0046(11)
C18 0.0248(14) 0.0285(14) 0.0331(15) -0.0093(12) -0.0151(12) 0.0036(11)
C19 0.0271(15) 0.0332(15) 0.0319(15) -0.0141(12) -0.0060(12) 0.0073(12)
C20 0.0253(14) 0.0274(14) 0.0177(12) -0.0045(10) -0.0089(10) -0.0002(11)
C21 0.0274(15) 0.0464(18) 0.0264(14) -0.0083(13) -0.0125(12) 0.0049(13)
C22 0.0339(16) 0.0312(15) 0.0174(12) -0.0006(11) -0.0064(11) 0.0017(12)
C23 0.0412(17) 0.0320(15) 0.0263(14) -0.0093(12) -0.0158(13) -0.0040(13)
C24 0.0379(16) 0.0192(13) 0.0222(13) -0.0077(11) 0.0016(12) -0.0002(11)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C24 2.008(3) . ?
Co1 N1 2.008(2) . ?
Co1 P1 2.2274(8) . ?
Co1 P2 2.2349(7) . ?
N1 C1 1.355(3) . ?
N1 C5 1.359(3) . ?
P1 C6 1.838(3) . ?
P1 C8 1.874(3) . ?
P1 C12 1.879(3) . ?
P2 C7 1.836(2) . ?
P2 C16 1.869(3) . ?
P2 C20 1.874(3) . ?
C1 C2 1.391(4) . ?
C1 C6 1.503(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9500 . ?
C5 C7 1.499(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.529(4) . ?
C8 C10 1.529(4) . ?
C8 C11 1.536(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.530(4) . ?
C12 C14 1.530(4) . ?
C12 C15 1.541(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C19 1.531(4) . ?
C16 C18 1.538(4) . ?
C16 C17 1.539(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C23 1.530(4) . ?
C20 C21 1.539(4) . ?
C20 C22 1.543(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
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
C24 Co1 N1 178.59(11) . . ?
C24 Co1 P1 94.36(8) . . ?
N1 Co1 P1 85.62(7) . . ?
C24 Co1 P2 94.41(8) . . ?
N1 Co1 P2 85.75(7) . . ?
P1 Co1 P2 169.52(3) . . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Co1 120.51(17) . . ?
C5 N1 Co1 120.45(18) . . ?
C6 P1 C8 104.24(12) . . ?
C6 P1 C12 103.60(12) . . ?
C8 P1 C12 112.59(13) . . ?
C6 P1 Co1 99.89(9) . . ?
C8 P1 Co1 112.87(10) . . ?
C12 P1 Co1 120.77(9) . . ?
C7 P2 C16 102.92(12) . . ?
C7 P2 C20 104.00(12) . . ?
C16 P2 C20 112.17(12) . . ?
C7 P2 Co1 99.77(9) . . ?
C16 P2 Co1 120.66(9) . . ?
C20 P2 Co1 114.14(9) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 C6 116.4(2) . . ?
C2 C1 C6 122.0(3) . . ?
C3 C2 C1 119.5(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.1(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 C7 116.9(2) . . ?
C4 C5 C7 121.2(2) . . ?
C1 C6 P1 109.68(18) . . ?
C1 C6 H6A 109.7 . . ?
P1 C6 H6A 109.7 . . ?
C1 C6 H6B 109.7 . . ?
P1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C5 C7 P2 110.26(17) . . ?
C5 C7 H7A 109.6 . . ?
P2 C7 H7A 109.6 . . ?
C5 C7 H7B 109.6 . . ?
P2 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C10 108.7(3) . . ?
C9 C8 C11 107.7(3) . . ?
C10 C8 C11 109.9(2) . . ?
C9 C8 P1 106.51(19) . . ?
C10 C8 P1 114.0(2) . . ?
C11 C8 P1 109.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C14 108.4(2) . . ?
C13 C12 C15 108.5(2) . . ?
C14 C12 C15 109.8(2) . . ?
C13 C12 P1 105.69(18) . . ?
C14 C12 P1 112.0(2) . . ?
C15 C12 P1 112.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C19 C16 C18 108.6(2) . . ?
C19 C16 C17 108.6(2) . . ?
C18 C16 C17 108.8(2) . . ?
C19 C16 P2 112.01(18) . . ?
C18 C16 P2 105.15(18) . . ?
C17 C16 P2 113.48(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C20 C21 109.1(2) . . ?
C23 C20 C22 109.8(2) . . ?
C21 C20 C22 107.7(2) . . ?
C23 C20 P2 113.56(18) . . ?
C21 C20 P2 105.99(19) . . ?
C22 C20 P2 110.50(19) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Co1 C24 H24A 109.5 . . ?
Co1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Co1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Co1 N1 C1 3.28(18) . . . . ?
P2 Co1 N1 C1 -170.77(18) . . . . ?
P1 Co1 N1 C5 172.01(18) . . . . ?
P2 Co1 N1 C5 -2.04(17) . . . . ?
C24 Co1 P1 C6 -166.70(12) . . . . ?
N1 Co1 P1 C6 11.89(11) . . . . ?
P2 Co1 P1 C6 46.54(19) . . . . ?
C24 Co1 P1 C8 83.15(13) . . . . ?
N1 Co1 P1 C8 -98.26(11) . . . . ?
P2 Co1 P1 C8 -63.61(19) . . . . ?
C24 Co1 P1 C12 -54.27(13) . . . . ?
N1 Co1 P1 C12 124.32(11) . . . . ?
P2 Co1 P1 C12 158.96(16) . . . . ?
C24 Co1 P2 C7 166.87(12) . . . . ?
N1 Co1 P2 C7 -11.73(10) . . . . ?
P1 Co1 P2 C7 -46.37(18) . . . . ?
C24 Co1 P2 C16 55.40(13) . . . . ?
N1 Co1 P2 C16 -123.19(11) . . . . ?
P1 Co1 P2 C16 -157.83(17) . . . . ?
C24 Co1 P2 C20 -82.88(13) . . . . ?
N1 Co1 P2 C20 98.53(11) . . . . ?
P1 Co1 P2 C20 63.89(19) . . . . ?
C5 N1 C1 C2 -8.0(3) . . . . ?
Co1 N1 C1 C2 161.00(19) . . . . ?
C5 N1 C1 C6 168.8(2) . . . . ?
Co1 N1 C1 C6 -22.3(3) . . . . ?
N1 C1 C2 C3 3.2(4) . . . . ?
C6 C1 C2 C3 -173.4(2) . . . . ?
C1 C2 C3 C4 3.3(4) . . . . ?
C2 C3 C4 C5 -4.7(4) . . . . ?
C1 N1 C5 C4 6.5(3) . . . . ?
Co1 N1 C5 C4 -162.49(18) . . . . ?
C1 N1 C5 C7 -171.2(2) . . . . ?
Co1 N1 C5 C7 19.8(3) . . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C3 C4 C5 C7 177.4(2) . . . . ?
N1 C1 C6 P1 31.7(3) . . . . ?
C2 C1 C6 P1 -151.6(2) . . . . ?
C8 P1 C6 C1 91.7(2) . . . . ?
C12 P1 C6 C1 -150.33(18) . . . . ?
Co1 P1 C6 C1 -25.13(18) . . . . ?
N1 C5 C7 P2 -29.4(3) . . . . ?
C4 C5 C7 P2 152.9(2) . . . . ?
C16 P2 C7 C5 148.68(18) . . . . ?
C20 P2 C7 C5 -94.17(19) . . . . ?
Co1 P2 C7 C5 23.90(18) . . . . ?
C6 P1 C8 C9 -50.3(2) . . . . ?
C12 P1 C8 C9 -162.0(2) . . . . ?
Co1 P1 C8 C9 57.1(2) . . . . ?
C6 P1 C8 C10 69.5(2) . . . . ?
C12 P1 C8 C10 -42.1(3) . . . . ?
Co1 P1 C8 C10 177.0(2) . . . . ?
C6 P1 C8 C11 -166.7(2) . . . . ?
C12 P1 C8 C11 81.7(2) . . . . ?
Co1 P1 C8 C11 -59.2(2) . . . . ?
C6 P1 C12 C13 83.5(2) . . . . ?
C8 P1 C12 C13 -164.49(18) . . . . ?
Co1 P1 C12 C13 -27.0(2) . . . . ?
C6 P1 C12 C14 -34.4(2) . . . . ?
C8 P1 C12 C14 77.6(2) . . . . ?
Co1 P1 C12 C14 -144.86(17) . . . . ?
C6 P1 C12 C15 -158.5(2) . . . . ?
C8 P1 C12 C15 -46.5(2) . . . . ?
Co1 P1 C12 C15 91.1(2) . . . . ?
C7 P2 C16 C19 164.01(19) . . . . ?
C20 P2 C16 C19 52.8(2) . . . . ?
Co1 P2 C16 C19 -86.2(2) . . . . ?
C7 P2 C16 C18 -78.18(19) . . . . ?
C20 P2 C16 C18 170.63(17) . . . . ?
Co1 P2 C16 C18 31.6(2) . . . . ?
C7 P2 C16 C17 40.6(2) . . . . ?
C20 P2 C16 C17 -70.6(2) . . . . ?
Co1 P2 C16 C17 150.39(16) . . . . ?
C7 P2 C20 C23 -66.2(2) . . . . ?
C16 P2 C20 C23 44.3(2) . . . . ?
Co1 P2 C20 C23 -173.89(18) . . . . ?
C7 P2 C20 C21 53.5(2) . . . . ?
C16 P2 C20 C21 164.00(18) . . . . ?
Co1 P2 C20 C21 -54.18(19) . . . . ?
C7 P2 C20 C22 169.8(2) . . . . ?
C16 P2 C20 C22 -79.6(2) . . . . ?
Co1 P2 C20 C22 62.2(2) . . . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.197
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.092


data_m1262
_database_code_depnum_ccdc_archive 'CCDC 916116'
#TrackingRef 'm1262.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_symmetry_space_group_name_Hall  -P1
_chemical_formula_moiety         'C24 H46 Co N P2, B F4'
_chemical_formula_sum            'C24 H46 B Co F4 N P2'
_chemical_formula_weight         556.30
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   8.3331(3)
_cell_length_b                   12.3139(5)
_cell_length_c                   14.4758(5)
_cell_angle_alpha                73.052(2)
_cell_angle_beta                 76.271(2)
_cell_angle_gamma                88.469(3)
_cell_volume                     1378.86(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22984
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      30.55
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_process_details   'Bruker Apex2'
_exptl_special_details           
;
?
;
_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 KappaApexII 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            22984
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         30.55
_reflns_number_total             8406
_reflns_number_gt                6646
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker Apex2'
_computing_cell_refinement       'Bruker Apex2'
_computing_data_reduction        'Bruker Apex2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+0.2705P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8406
_refine_ls_number_parameters     339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0818
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.26369(2) 0.215361(16) 0.266325(13) 0.01218(5) Uani 1 1 d . . .
P1 P 0.26196(4) 0.39003(3) 0.28258(3) 0.01174(7) Uani 1 1 d . . .
P2 P 0.31250(4) 0.04591(3) 0.24206(3) 0.01320(8) Uani 1 1 d . . .
N1 N 0.46717(14) 0.27140(10) 0.15628(8) 0.0128(2) Uani 1 1 d . . .
C1 C 0.41872(17) 0.46315(12) 0.16965(10) 0.0150(3) Uani 1 1 d . . .
H1A H 0.3636 0.5041 0.1168 0.018 Uiso 1 1 calc R . .
H1B H 0.4841 0.5196 0.1840 0.018 Uiso 1 1 calc R . .
C2 C 0.53131(17) 0.37873(12) 0.13457(10) 0.0134(3) Uani 1 1 d . . .
C3 C 0.69239(18) 0.41059(13) 0.07988(10) 0.0172(3) Uani 1 1 d . . .
H3 H 0.7348 0.4860 0.0660 0.021 Uiso 1 1 calc R . .
C4 C 0.79086(18) 0.33094(14) 0.04564(10) 0.0186(3) Uani 1 1 d . . .
H4 H 0.9036 0.3495 0.0118 0.022 Uiso 1 1 calc R . .
C5 C 0.72183(18) 0.22416(13) 0.06163(10) 0.0176(3) Uani 1 1 d . . .
H5 H 0.7859 0.1696 0.0363 0.021 Uiso 1 1 calc R . .
C6 C 0.55913(17) 0.19693(12) 0.11461(10) 0.0142(3) Uani 1 1 d . . .
C7 C 0.47289(18) 0.08731(12) 0.12511(10) 0.0156(3) Uani 1 1 d . . .
H7A H 0.5540 0.0271 0.1246 0.019 Uiso 1 1 calc R . .
H7B H 0.4219 0.0962 0.0683 0.019 Uiso 1 1 calc R . .
C8 C 0.42113(19) -0.04919(13) 0.33266(11) 0.0185(3) Uani 1 1 d . . .
C9 C 0.4640(2) -0.16289(14) 0.31261(13) 0.0270(4) Uani 1 1 d . . .
H9A H 0.5270 -0.1494 0.2436 0.041 Uiso 1 1 calc R . .
H9B H 0.3619 -0.2075 0.3236 0.041 Uiso 1 1 calc R . .
H9C H 0.5306 -0.2048 0.3577 0.041 Uiso 1 1 calc R . .
C10 C 0.5816(2) 0.01535(15) 0.32386(12) 0.0245(3) Uani 1 1 d . . .
H10A H 0.6355 -0.0270 0.3759 0.037 Uiso 1 1 calc R . .
H10B H 0.5560 0.0908 0.3316 0.037 Uiso 1 1 calc R . .
H10C H 0.6558 0.0234 0.2584 0.037 Uiso 1 1 calc R . .
C11 C 0.3160(2) -0.06989(15) 0.43904(11) 0.0262(4) Uani 1 1 d . . .
H11A H 0.2096 -0.1070 0.4456 0.039 Uiso 1 1 calc R . .
H11B H 0.2970 0.0029 0.4536 0.039 Uiso 1 1 calc R . .
H11C H 0.3741 -0.1188 0.4859 0.039 Uiso 1 1 calc R . .
C12 C 0.14984(18) -0.03147(12) 0.21270(11) 0.0172(3) Uani 1 1 d . . .
C13 C 0.0469(2) 0.06123(14) 0.16041(12) 0.0229(3) Uani 1 1 d . . .
H13A H 0.1201 0.1151 0.1031 0.034 Uiso 1 1 calc R . .
H13B H -0.0104 0.1015 0.2071 0.034 Uiso 1 1 calc R . .
H13C H -0.0346 0.0262 0.1377 0.034 Uiso 1 1 calc R . .
C14 C 0.2226(2) -0.10117(14) 0.14157(12) 0.0239(3) Uani 1 1 d . . .
H14A H 0.2949 -0.1575 0.1717 0.036 Uiso 1 1 calc R . .
H14B H 0.2867 -0.0504 0.0787 0.036 Uiso 1 1 calc R . .
H14C H 0.1327 -0.1401 0.1289 0.036 Uiso 1 1 calc R . .
C15 C 0.03498(19) -0.10947(13) 0.30670(12) 0.0226(3) Uani 1 1 d . . .
H15A H -0.0540 -0.1426 0.2883 0.034 Uiso 1 1 calc R . .
H15B H -0.0127 -0.0652 0.3521 0.034 Uiso 1 1 calc R . .
H15C H 0.0984 -0.1704 0.3397 0.034 Uiso 1 1 calc R . .
C16 C 0.35154(18) 0.40271(12) 0.38627(10) 0.0152(3) Uani 1 1 d . . .
C17 C 0.2521(2) 0.32560(14) 0.48673(11) 0.0208(3) Uani 1 1 d . . .
H17A H 0.2985 0.3348 0.5404 0.031 Uiso 1 1 calc R . .
H17B H 0.2582 0.2462 0.4862 0.031 Uiso 1 1 calc R . .
H17C H 0.1364 0.3467 0.4976 0.031 Uiso 1 1 calc R . .
C18 C 0.36315(19) 0.52500(13) 0.39097(11) 0.0198(3) Uani 1 1 d . . .
H18A H 0.4253 0.5274 0.4400 0.030 Uiso 1 1 calc R . .
H18B H 0.2516 0.5512 0.4105 0.030 Uiso 1 1 calc R . .
H18C H 0.4200 0.5745 0.3254 0.030 Uiso 1 1 calc R . .
C19 C 0.52683(19) 0.35804(14) 0.36718(12) 0.0213(3) Uani 1 1 d . . .
H19A H 0.5965 0.4099 0.3069 0.032 Uiso 1 1 calc R . .
H19B H 0.5216 0.2824 0.3584 0.032 Uiso 1 1 calc R . .
H19C H 0.5740 0.3534 0.4240 0.032 Uiso 1 1 calc R . .
C20 C 0.07729(18) 0.47772(13) 0.27028(11) 0.0159(3) Uani 1 1 d . . .
C21 C -0.05307(19) 0.45410(14) 0.36962(12) 0.0214(3) Uani 1 1 d . . .
H21A H -0.0092 0.4810 0.4166 0.032 Uiso 1 1 calc R . .
H21B H -0.0798 0.3722 0.3970 0.032 Uiso 1 1 calc R . .
H21C H -0.1533 0.4941 0.3586 0.032 Uiso 1 1 calc R . .
C22 C 0.11893(19) 0.60614(13) 0.23012(12) 0.0196(3) Uani 1 1 d . . .
H22A H 0.2045 0.6226 0.1677 0.029 Uiso 1 1 calc R . .
H22B H 0.1595 0.6315 0.2790 0.029 Uiso 1 1 calc R . .
H22C H 0.0194 0.6463 0.2180 0.029 Uiso 1 1 calc R . .
C23 C 0.00274(19) 0.44039(14) 0.19630(12) 0.0202(3) Uani 1 1 d . . .
H23A H -0.0897 0.4880 0.1820 0.030 Uiso 1 1 calc R . .
H23B H -0.0372 0.3607 0.2253 0.030 Uiso 1 1 calc R . .
H23C H 0.0875 0.4487 0.1345 0.030 Uiso 1 1 calc R . .
C24 C 0.05981(19) 0.16053(13) 0.37340(11) 0.0199(3) Uani 1 1 d . . .
H24A H -0.0373 0.1784 0.3455 0.030 Uiso 1 1 calc R . .
H24B H 0.0543 0.1980 0.4251 0.030 Uiso 1 1 calc R . .
H24C H 0.0618 0.0781 0.4024 0.030 Uiso 1 1 calc R . .
B1 B 0.7299(3) 0.73078(17) 0.10554(16) 0.0282(4) Uani 1 1 d . . .
F1 F 0.69767(14) 0.64974(10) 0.19746(8) 0.0411(3) Uani 1 1 d . A .
F2 F 0.8131(5) 0.6817(5) 0.0395(4) 0.0404(12) Uani 0.598(10) 1 d P A 1
F3 F 0.5678(4) 0.7495(5) 0.0937(2) 0.0471(10) Uani 0.598(10) 1 d P A 1
F4 F 0.7950(8) 0.8265(3) 0.1092(2) 0.0706(16) Uani 0.598(10) 1 d P A 1
F2A F 0.8859(8) 0.7886(5) 0.0934(4) 0.056(2) Uani 0.402(10) 1 d P A 2
F3A F 0.7738(13) 0.6872(8) 0.0194(7) 0.061(3) Uani 0.402(10) 1 d P A 2
F4A F 0.6267(9) 0.8152(8) 0.0818(3) 0.059(2) Uani 0.402(10) 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.01258(10) 0.01049(9) 0.01188(9) -0.00306(7) -0.00007(7) -0.00038(7)
P1 0.01221(16) 0.01064(16) 0.01229(16) -0.00332(12) -0.00282(12) 0.00025(12)
P2 0.01504(17) 0.01087(17) 0.01225(17) -0.00329(13) -0.00064(13) 0.00035(13)
N1 0.0123(5) 0.0147(6) 0.0108(5) -0.0033(4) -0.0019(4) 0.0001(4)
C1 0.0161(7) 0.0127(6) 0.0147(7) -0.0026(5) -0.0025(5) -0.0013(5)
C2 0.0151(6) 0.0155(7) 0.0093(6) -0.0023(5) -0.0040(5) -0.0014(5)
C3 0.0169(7) 0.0207(7) 0.0125(7) -0.0024(5) -0.0034(5) -0.0048(5)
C4 0.0132(7) 0.0281(8) 0.0132(7) -0.0047(6) -0.0020(5) -0.0025(6)
C5 0.0160(7) 0.0239(8) 0.0126(7) -0.0063(6) -0.0018(5) 0.0027(6)
C6 0.0164(7) 0.0162(7) 0.0097(6) -0.0034(5) -0.0029(5) 0.0011(5)
C7 0.0173(7) 0.0152(7) 0.0131(6) -0.0056(5) 0.0008(5) -0.0003(5)
C8 0.0221(7) 0.0169(7) 0.0145(7) -0.0027(5) -0.0034(5) 0.0043(6)
C9 0.0351(9) 0.0191(8) 0.0280(9) -0.0071(6) -0.0107(7) 0.0109(7)
C10 0.0228(8) 0.0277(9) 0.0224(8) -0.0050(6) -0.0079(6) 0.0035(6)
C11 0.0309(9) 0.0287(9) 0.0148(7) -0.0010(6) -0.0042(6) 0.0036(7)
C12 0.0191(7) 0.0142(7) 0.0177(7) -0.0057(5) -0.0020(5) -0.0020(5)
C13 0.0222(8) 0.0220(8) 0.0250(8) -0.0051(6) -0.0084(6) -0.0011(6)
C14 0.0275(8) 0.0217(8) 0.0243(8) -0.0130(6) -0.0012(6) -0.0038(6)
C15 0.0211(8) 0.0181(8) 0.0249(8) -0.0048(6) 0.0001(6) -0.0056(6)
C16 0.0166(7) 0.0155(7) 0.0135(6) -0.0029(5) -0.0050(5) 0.0014(5)
C17 0.0256(8) 0.0210(8) 0.0141(7) -0.0022(6) -0.0053(6) 0.0013(6)
C18 0.0235(8) 0.0205(8) 0.0193(7) -0.0080(6) -0.0094(6) -0.0003(6)
C19 0.0184(7) 0.0257(8) 0.0229(8) -0.0084(6) -0.0099(6) 0.0053(6)
C20 0.0161(7) 0.0151(7) 0.0194(7) -0.0071(5) -0.0070(5) 0.0028(5)
C21 0.0164(7) 0.0242(8) 0.0251(8) -0.0114(6) -0.0031(6) 0.0044(6)
C22 0.0223(7) 0.0150(7) 0.0242(8) -0.0067(6) -0.0103(6) 0.0043(6)
C23 0.0206(7) 0.0199(7) 0.0240(8) -0.0071(6) -0.0120(6) 0.0021(6)
C24 0.0189(7) 0.0149(7) 0.0224(8) -0.0072(6) 0.0040(6) -0.0028(5)
B1 0.0276(10) 0.0212(9) 0.0357(11) -0.0066(8) -0.0100(8) 0.0041(7)
F1 0.0348(6) 0.0364(7) 0.0392(6) 0.0017(5) 0.0002(5) -0.0011(5)
F2 0.0318(14) 0.0327(14) 0.038(2) -0.0048(16) 0.0198(15) 0.0085(11)
F3 0.0403(15) 0.063(3) 0.0357(13) -0.0083(14) -0.0152(10) 0.0301(15)
F4 0.084(4) 0.0491(19) 0.0634(17) -0.0261(13) 0.0279(17) -0.045(2)
F2A 0.042(3) 0.068(3) 0.043(3) 0.019(2) -0.023(2) -0.033(2)
F3A 0.120(7) 0.025(3) 0.031(3) -0.0099(19) 0.001(3) -0.009(4)
F4A 0.062(4) 0.078(5) 0.0254(17) -0.005(2) -0.0075(18) 0.055(4)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 C24 1.9865(14) . ?
Co1 N1 2.0071(11) . ?
Co1 P2 2.2264(4) . ?
Co1 P1 2.2302(4) . ?
P1 C1 1.8387(14) . ?
P1 C20 1.8695(15) . ?
P1 C16 1.8734(15) . ?
P2 C7 1.8362(14) . ?
P2 C12 1.8720(16) . ?
P2 C8 1.8768(15) . ?
N1 C2 1.3591(18) . ?
N1 C6 1.3629(18) . ?
C1 C2 1.500(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.3875(19) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3855(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.497(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.527(2) . ?
C8 C11 1.532(2) . ?
C8 C10 1.534(2) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.535(2) . ?
C12 C15 1.536(2) . ?
C12 C13 1.537(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.534(2) . ?
C16 C19 1.538(2) . ?
C16 C17 1.539(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.535(2) . ?
C20 C23 1.537(2) . ?
C20 C21 1.538(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
B1 F2 1.327(5) . ?
B1 F4 1.330(3) . ?
B1 F4A 1.350(4) . ?
B1 F1 1.382(2) . ?
B1 F3 1.406(3) . ?
B1 F2A 1.448(4) . ?
B1 F3A 1.463(9) . ?
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
C24 Co1 N1 178.95(6) . . ?
C24 Co1 P2 94.17(5) . . ?
N1 Co1 P2 85.82(4) . . ?
C24 Co1 P1 94.34(5) . . ?
N1 Co1 P1 85.76(4) . . ?
P2 Co1 P1 170.134(15) . . ?
C1 P1 C20 102.87(7) . . ?
C1 P1 C16 103.76(7) . . ?
C20 P1 C16 112.63(7) . . ?
C1 P1 Co1 100.16(5) . . ?
C20 P1 Co1 120.10(5) . . ?
C16 P1 Co1 114.15(5) . . ?
C7 P2 C12 103.69(7) . . ?
C7 P2 C8 103.62(7) . . ?
C12 P2 C8 113.16(7) . . ?
C7 P2 Co1 99.97(5) . . ?
C12 P2 Co1 119.93(5) . . ?
C8 P2 Co1 113.43(5) . . ?
C2 N1 C6 118.39(12) . . ?
C2 N1 Co1 120.47(9) . . ?
C6 N1 Co1 120.11(10) . . ?
C2 C1 P1 110.08(10) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.2 . . ?
N1 C2 C3 121.90(13) . . ?
N1 C2 C1 117.13(12) . . ?
C3 C2 C1 120.94(13) . . ?
C2 C3 C4 119.20(14) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.81(13) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 119.90(14) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.28(14) . . ?
N1 C6 C7 116.56(12) . . ?
C5 C6 C7 122.10(13) . . ?
C6 C7 P2 109.96(10) . . ?
C6 C7 H7A 109.7 . . ?
P2 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
P2 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C11 109.70(13) . . ?
C9 C8 C10 108.89(13) . . ?
C11 C8 C10 107.76(14) . . ?
C9 C8 P2 113.65(11) . . ?
C11 C8 P2 109.95(10) . . ?
C10 C8 P2 106.68(10) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 109.15(13) . . ?
C14 C12 C13 108.14(13) . . ?
C15 C12 C13 108.59(13) . . ?
C14 C12 P2 112.76(10) . . ?
C15 C12 P2 112.34(11) . . ?
C13 C12 P2 105.64(10) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C16 C19 108.88(12) . . ?
C18 C16 C17 110.00(12) . . ?
C19 C16 C17 107.52(12) . . ?
C18 C16 P1 113.56(10) . . ?
C19 C16 P1 106.18(10) . . ?
C17 C16 P1 110.45(10) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C23 109.01(12) . . ?
C22 C20 C21 108.29(12) . . ?
C23 C20 C21 108.53(12) . . ?
C22 C20 P1 113.72(10) . . ?
C23 C20 P1 105.25(10) . . ?
C21 C20 P1 111.87(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Co1 C24 H24A 109.5 . . ?
Co1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Co1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
F2 B1 F4 117.9(3) . . ?
F2 B1 F4A 122.1(3) . . ?
F4 B1 F4A 71.5(3) . . ?
F2 B1 F1 107.3(3) . . ?
F4 B1 F1 111.2(2) . . ?
F4A B1 F1 122.2(3) . . ?
F2 B1 F3 110.1(3) . . ?
F4 B1 F3 108.9(3) . . ?
F1 B1 F3 100.0(2) . . ?
F2 B1 F2A 85.8(4) . . ?
F4A B1 F2A 104.6(4) . . ?
F1 B1 F2A 107.0(2) . . ?
F3 B1 F2A 142.9(3) . . ?
F4 B1 F3A 124.0(4) . . ?
F4A B1 F3A 105.3(4) . . ?
F1 B1 F3A 115.8(4) . . ?
F3 B1 F3A 91.5(4) . . ?
F2A B1 F3A 99.0(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
C24 Co1 P1 C1 -168.16(7) . . . . ?
N1 Co1 P1 C1 10.79(6) . . . . ?
C24 Co1 P1 C20 -56.73(7) . . . . ?
N1 Co1 P1 C20 122.23(6) . . . . ?
C24 Co1 P1 C16 81.64(7) . . . . ?
N1 Co1 P1 C16 -99.41(6) . . . . ?
C24 Co1 P2 C7 167.84(7) . . . . ?
N1 Co1 P2 C7 -11.10(6) . . . . ?
C24 Co1 P2 C12 55.60(7) . . . . ?
N1 Co1 P2 C12 -123.34(6) . . . . ?
C24 Co1 P2 C8 -82.47(7) . . . . ?
N1 Co1 P2 C8 98.58(6) . . . . ?
P2 Co1 N1 C2 -172.08(10) . . . . ?
P1 Co1 N1 C2 2.76(10) . . . . ?
P2 Co1 N1 C6 -3.86(10) . . . . ?
P1 Co1 N1 C6 170.98(10) . . . . ?
C20 P1 C1 C2 -146.96(10) . . . . ?
C16 P1 C1 C2 95.49(11) . . . . ?
Co1 P1 C1 C2 -22.66(10) . . . . ?
C6 N1 C2 C3 -6.5(2) . . . . ?
Co1 N1 C2 C3 161.88(11) . . . . ?
C6 N1 C2 C1 171.66(12) . . . . ?
Co1 N1 C2 C1 -19.93(16) . . . . ?
P1 C1 C2 N1 28.52(16) . . . . ?
P1 C1 C2 C3 -153.27(11) . . . . ?
N1 C2 C3 C4 0.5(2) . . . . ?
C1 C2 C3 C4 -177.66(13) . . . . ?
C2 C3 C4 C5 4.1(2) . . . . ?
C3 C4 C5 C6 -2.7(2) . . . . ?
C2 N1 C6 C5 8.1(2) . . . . ?
Co1 N1 C6 C5 -160.39(11) . . . . ?
C2 N1 C6 C7 -169.17(12) . . . . ?
Co1 N1 C6 C7 22.37(16) . . . . ?
C4 C5 C6 N1 -3.5(2) . . . . ?
C4 C5 C6 C7 173.54(13) . . . . ?
N1 C6 C7 P2 -31.12(16) . . . . ?
C5 C6 C7 P2 151.67(12) . . . . ?
C12 P2 C7 C6 148.61(10) . . . . ?
C8 P2 C7 C6 -93.00(11) . . . . ?
Co1 P2 C7 C6 24.26(11) . . . . ?
C7 P2 C8 C9 -69.19(13) . . . . ?
C12 P2 C8 C9 42.43(13) . . . . ?
Co1 P2 C8 C9 -176.60(10) . . . . ?
C7 P2 C8 C11 167.41(12) . . . . ?
C12 P2 C8 C11 -80.96(13) . . . . ?
Co1 P2 C8 C11 60.00(13) . . . . ?
C7 P2 C8 C10 50.83(12) . . . . ?
C12 P2 C8 C10 162.45(10) . . . . ?
Co1 P2 C8 C10 -56.59(11) . . . . ?
C7 P2 C12 C14 35.64(12) . . . . ?
C8 P2 C12 C14 -75.94(12) . . . . ?
Co1 P2 C12 C14 145.88(9) . . . . ?
C7 P2 C12 C15 159.49(11) . . . . ?
C8 P2 C12 C15 47.91(13) . . . . ?
Co1 P2 C12 C15 -90.27(11) . . . . ?
C7 P2 C12 C13 -82.28(11) . . . . ?
C8 P2 C12 C13 166.14(9) . . . . ?
Co1 P2 C12 C13 27.96(11) . . . . ?
C1 P1 C16 C18 67.08(11) . . . . ?
C20 P1 C16 C18 -43.45(12) . . . . ?
Co1 P1 C16 C18 175.07(9) . . . . ?
C1 P1 C16 C19 -52.53(11) . . . . ?
C20 P1 C16 C19 -163.06(10) . . . . ?
Co1 P1 C16 C19 55.46(11) . . . . ?
C1 P1 C16 C17 -168.81(10) . . . . ?
C20 P1 C16 C17 80.67(11) . . . . ?
Co1 P1 C16 C17 -60.82(11) . . . . ?
C1 P1 C20 C22 -40.24(12) . . . . ?
C16 P1 C20 C22 70.84(12) . . . . ?
Co1 P1 C20 C22 -150.21(9) . . . . ?
C1 P1 C20 C23 79.01(11) . . . . ?
C16 P1 C20 C23 -169.91(9) . . . . ?
Co1 P1 C20 C23 -30.97(11) . . . . ?
C1 P1 C20 C21 -163.32(11) . . . . ?
C16 P1 C20 C21 -52.24(12) . . . . ?
Co1 P1 C20 C21 86.71(11) . . . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        30.55
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.064


data_m1392
_database_code_depnum_ccdc_archive 'CCDC 916117'
#TrackingRef 'm1392.cif'
# Structure solved and refine by Yael Diskin-Posner
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H37 Co N P2'
_chemical_formula_sum            'C20 H37 Co N P2'
_chemical_formula_weight         412.38
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)/n
_symmetry_space_group_name_Hall  -P2yn
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a                   11.08600(10)
_cell_length_b                   13.6610(3)
_cell_length_c                   28.9400(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6100(12)
_cell_angle_gamma                90.00
_cell_volume                     4361.85(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10048
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.48
_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_correction_T_min  0.6519
_exptl_absorpt_correction_T_max  0.9547
_exptl_absorpt_process_details   
;
Cylinder (Maslen, 1992)
;
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      120(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  'Nonius KappaCCD'
_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            50754
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.59
_diffrn_reflns_theta_max         25.35
_reflns_number_total             7977
_reflns_number_gt                5502
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Collect package Nonius'
_computing_cell_refinement       HKL
_computing_data_reduction        HKL
_computing_structure_solution    'SIr-97 (Altmore et al, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0916P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7977
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1558
_refine_ls_wR_factor_gt          0.1361
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.003
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.74233(4) 0.88122(3) 0.634521(15) 0.02116(15) Uani 1 1 d . . .
P1 P 0.57287(7) 0.80528(6) 0.64160(3) 0.0215(2) Uani 1 1 d . . .
P2 P 0.90919(8) 0.94785(6) 0.61436(3) 0.0224(2) Uani 1 1 d . . .
N1 N 0.7774(2) 0.77290(19) 0.59407(9) 0.0188(6) Uani 1 1 d . . .
C1 C 0.6101(3) 0.6826(2) 0.62201(12) 0.0254(8) Uani 1 1 d . . .
H1A H 0.6400 0.6417 0.6490 0.030 Uiso 1 1 calc R . .
H1B H 0.5367 0.6511 0.6063 0.030 Uiso 1 1 calc R . .
C2 C 0.7058(3) 0.6905(2) 0.58900(11) 0.0210(7) Uani 1 1 d . . .
C3 C 0.7198(3) 0.6193(2) 0.55684(12) 0.0254(8) Uani 1 1 d . . .
H3 H 0.6671 0.5643 0.5544 0.030 Uiso 1 1 calc R . .
C4 C 0.8132(3) 0.6283(2) 0.52725(12) 0.0259(8) Uani 1 1 d . . .
H4 H 0.8234 0.5805 0.5041 0.031 Uiso 1 1 calc R . .
C5 C 0.8882(3) 0.7069(2) 0.53277(11) 0.0253(8) Uani 1 1 d . . .
H5 H 0.9525 0.7128 0.5135 0.030 Uiso 1 1 calc R . .
C6 C 0.8736(3) 0.7805(2) 0.56629(11) 0.0207(7) Uani 1 1 d . . .
C7 C 0.9518(3) 0.8623(2) 0.57231(12) 0.0246(8) Uani 1 1 d . . .
H7 H 1.0205 0.8709 0.5555 0.029 Uiso 1 1 calc R . .
C8 C 0.4429(3) 0.8439(3) 0.60055(12) 0.0294(8) Uani 1 1 d . . .
H8 H 0.3819 0.7897 0.5983 0.035 Uiso 1 1 calc R . .
C9 C 0.4850(3) 0.8592(3) 0.55247(12) 0.0369(9) Uani 1 1 d . . .
H9A H 0.4148 0.8729 0.5301 0.055 Uiso 1 1 calc R . .
H9B H 0.5259 0.8000 0.5430 0.055 Uiso 1 1 calc R . .
H9C H 0.5414 0.9146 0.5534 0.055 Uiso 1 1 calc R . .
C10 C 0.3814(3) 0.9356(3) 0.61727(14) 0.0406(10) Uani 1 1 d . . .
H10A H 0.4418 0.9876 0.6233 0.061 Uiso 1 1 calc R . .
H10B H 0.3447 0.9208 0.6459 0.061 Uiso 1 1 calc R . .
H10C H 0.3184 0.9573 0.5933 0.061 Uiso 1 1 calc R . .
C11 C 0.5071(3) 0.7855(3) 0.69695(12) 0.0264(8) Uani 1 1 d . . .
H11 H 0.4776 0.8505 0.7072 0.032 Uiso 1 1 calc R . .
C12 C 0.6062(3) 0.7509(3) 0.73441(12) 0.0380(10) Uani 1 1 d . . .
H12A H 0.5724 0.7467 0.7644 0.057 Uiso 1 1 calc R . .
H12B H 0.6736 0.7976 0.7367 0.057 Uiso 1 1 calc R . .
H12C H 0.6356 0.6863 0.7260 0.057 Uiso 1 1 calc R . .
C13 C 0.3987(3) 0.7156(3) 0.69338(13) 0.0332(9) Uani 1 1 d . . .
H13A H 0.4236 0.6517 0.6822 0.050 Uiso 1 1 calc R . .
H13B H 0.3338 0.7424 0.6716 0.050 Uiso 1 1 calc R . .
H13C H 0.3693 0.7080 0.7240 0.050 Uiso 1 1 calc R . .
C14 C 1.0439(3) 0.9631(3) 0.65678(12) 0.0287(8) Uani 1 1 d . . .
H14 H 1.1148 0.9783 0.6392 0.034 Uiso 1 1 calc R . .
C15 C 1.0285(3) 1.0475(3) 0.69051(13) 0.0348(9) Uani 1 1 d . . .
H15A H 0.9589 1.0343 0.7080 0.052 Uiso 1 1 calc R . .
H15B H 1.0149 1.1086 0.6730 0.052 Uiso 1 1 calc R . .
H15C H 1.1020 1.0536 0.7121 0.052 Uiso 1 1 calc R . .
C16 C 1.0696(3) 0.8671(3) 0.68240(14) 0.0430(10) Uani 1 1 d . . .
H16A H 1.1429 0.8740 0.7040 0.064 Uiso 1 1 calc R . .
H16B H 1.0817 0.8151 0.6600 0.064 Uiso 1 1 calc R . .
H16C H 1.0009 0.8503 0.6997 0.064 Uiso 1 1 calc R . .
C17 C 0.8922(3) 1.0668(3) 0.58426(12) 0.0289(8) Uani 1 1 d . . .
H17 H 0.8631 1.1150 0.6067 0.035 Uiso 1 1 calc R . .
C18 C 0.7949(3) 1.0596(3) 0.54354(14) 0.0418(10) Uani 1 1 d . . .
H18A H 0.7810 1.1244 0.5295 0.063 Uiso 1 1 calc R . .
H18B H 0.7195 1.0355 0.5545 0.063 Uiso 1 1 calc R . .
H18C H 0.8215 1.0142 0.5204 0.063 Uiso 1 1 calc R . .
C19 C 1.0101(3) 1.1075(3) 0.56823(14) 0.0398(10) Uani 1 1 d . . .
H19A H 1.0435 1.0605 0.5473 0.060 Uiso 1 1 calc R . .
H19B H 1.0689 1.1186 0.5953 0.060 Uiso 1 1 calc R . .
H19C H 0.9934 1.1696 0.5518 0.060 Uiso 1 1 calc R . .
C20 C 0.7047(3) 0.9903(2) 0.67558(13) 0.0308(9) Uani 1 1 d . . .
H20A H 0.6168 0.9944 0.6768 0.046 Uiso 1 1 calc R . .
H20B H 0.7345 1.0518 0.6635 0.046 Uiso 1 1 calc R . .
H20C H 0.7442 0.9787 0.7069 0.046 Uiso 1 1 calc R . .
Co2 Co 0.75653(4) 0.59796(3) 0.358180(16) 0.02104(15) Uani 1 1 d . . .
P3 P 0.58557(8) 0.66161(7) 0.37567(3) 0.0236(2) Uani 1 1 d . . .
P4 P 0.92707(7) 0.52365(6) 0.35111(3) 0.0212(2) Uani 1 1 d . . .
N2 N 0.7263(2) 0.49344(19) 0.40083(9) 0.0188(6) Uani 1 1 d . . .
C21 C 0.5492(3) 0.5807(3) 0.42099(13) 0.0303(9) Uani 1 1 d . . .
H21 H 0.4814 0.5904 0.4382 0.036 Uiso 1 1 calc R . .
C22 C 0.6305(3) 0.5010(2) 0.42891(11) 0.0213(7) Uani 1 1 d . . .
C23 C 0.6182(3) 0.4301(2) 0.46373(11) 0.0239(8) Uani 1 1 d . . .
H23 H 0.5535 0.4360 0.4828 0.029 Uiso 1 1 calc R . .
C24 C 0.6966(3) 0.3535(2) 0.47067(12) 0.0243(8) Uani 1 1 d . . .
H24 H 0.6888 0.3076 0.4949 0.029 Uiso 1 1 calc R . .
C25 C 0.7885(3) 0.3442(2) 0.44136(12) 0.0248(8) Uani 1 1 d . . .
H25 H 0.8433 0.2906 0.4449 0.030 Uiso 1 1 calc R . .
C26 C 0.7996(3) 0.4124(2) 0.40746(11) 0.0228(8) Uani 1 1 d . . .
C27 C 0.8954(3) 0.4025(2) 0.37431(12) 0.0243(8) Uani 1 1 d . . .
H27A H 0.8669 0.3578 0.3486 0.029 Uiso 1 1 calc R . .
H27B H 0.9703 0.3746 0.3907 0.029 Uiso 1 1 calc R . .
C28 C 0.5868(3) 0.7864(3) 0.40028(12) 0.0287(8) Uani 1 1 d . . .
H28 H 0.6059 0.8330 0.3754 0.034 Uiso 1 1 calc R . .
C29 C 0.6872(3) 0.7944(3) 0.43987(14) 0.0409(10) Uani 1 1 d . . .
H29A H 0.6973 0.8631 0.4493 0.061 Uiso 1 1 calc R . .
H29B H 0.7632 0.7699 0.4295 0.061 Uiso 1 1 calc R . .
H29C H 0.6659 0.7554 0.4663 0.061 Uiso 1 1 calc R . .
C30 C 0.4664(3) 0.8179(3) 0.41714(13) 0.0357(9) Uani 1 1 d . . .
H30A H 0.4402 0.7687 0.4387 0.054 Uiso 1 1 calc R . .
H30B H 0.4051 0.8239 0.3905 0.054 Uiso 1 1 calc R . .
H30C H 0.4767 0.8811 0.4330 0.054 Uiso 1 1 calc R . .
C31 C 0.4515(3) 0.6616(3) 0.33265(12) 0.0271(8) Uani 1 1 d . . .
H31 H 0.3782 0.6713 0.3497 0.033 Uiso 1 1 calc R . .
C32 C 0.4409(4) 0.5616(3) 0.30904(14) 0.0441(10) Uani 1 1 d . . .
H32A H 0.3667 0.5593 0.2877 0.066 Uiso 1 1 calc R . .
H32B H 0.4381 0.5104 0.3326 0.066 Uiso 1 1 calc R . .
H32C H 0.5113 0.5509 0.2916 0.066 Uiso 1 1 calc R . .
C33 C 0.4539(3) 0.7435(3) 0.29672(13) 0.0358(9) Uani 1 1 d . . .
H33A H 0.5286 0.7388 0.2813 0.054 Uiso 1 1 calc R . .
H33B H 0.4511 0.8071 0.3122 0.054 Uiso 1 1 calc R . .
H33C H 0.3837 0.7371 0.2736 0.054 Uiso 1 1 calc R . .
C34 C 1.0594(3) 0.5669(3) 0.38976(12) 0.0256(8) Uani 1 1 d . . .
H34 H 1.1229 0.5147 0.3915 0.031 Uiso 1 1 calc R . .
C35 C 1.0207(3) 0.5826(3) 0.43845(12) 0.0311(9) Uani 1 1 d . . .
H35A H 1.0914 0.6011 0.4596 0.047 Uiso 1 1 calc R . .
H35B H 0.9857 0.5220 0.4493 0.047 Uiso 1 1 calc R . .
H35C H 0.9600 0.6350 0.4376 0.047 Uiso 1 1 calc R . .
C36 C 1.1132(3) 0.6594(3) 0.37172(13) 0.0353(9) Uani 1 1 d . . .
H36A H 1.0507 0.7104 0.3681 0.053 Uiso 1 1 calc R . .
H36B H 1.1433 0.6462 0.3416 0.053 Uiso 1 1 calc R . .
H36C H 1.1803 0.6816 0.3938 0.053 Uiso 1 1 calc R . .
C37 C 0.9870(3) 0.5001(2) 0.29507(11) 0.0259(8) Uani 1 1 d . . .
H37 H 1.0156 0.5643 0.2835 0.031 Uiso 1 1 calc R . .
C38 C 0.8857(3) 0.4638(3) 0.25936(12) 0.0358(9) Uani 1 1 d . . .
H38A H 0.9163 0.4595 0.2288 0.054 Uiso 1 1 calc R . .
H38B H 0.8174 0.5096 0.2579 0.054 Uiso 1 1 calc R . .
H38C H 0.8587 0.3989 0.2686 0.054 Uiso 1 1 calc R . .
C39 C 1.0961(3) 0.4301(3) 0.29866(12) 0.0321(9) Uani 1 1 d . . .
H39A H 1.0708 0.3656 0.3090 0.048 Uiso 1 1 calc R . .
H39B H 1.1601 0.4560 0.3211 0.048 Uiso 1 1 calc R . .
H39C H 1.1270 0.4240 0.2682 0.048 Uiso 1 1 calc R . .
C40 C 0.7889(3) 0.7053(3) 0.31506(13) 0.0331(9) Uani 1 1 d . . .
H40A H 0.7630 0.7677 0.3276 0.050 Uiso 1 1 calc R . .
H40B H 0.7439 0.6934 0.2847 0.050 Uiso 1 1 calc R . .
H40C H 0.8759 0.7079 0.3115 0.050 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0176(3) 0.0217(3) 0.0247(3) -0.0030(2) 0.00443(19) -0.00169(19)
P1 0.0174(5) 0.0225(5) 0.0247(5) -0.0009(4) 0.0032(4) -0.0006(4)
P2 0.0207(5) 0.0211(5) 0.0256(5) -0.0023(4) 0.0036(4) -0.0024(4)
N1 0.0155(14) 0.0186(15) 0.0225(15) -0.0013(12) 0.0034(11) 0.0003(11)
C1 0.0212(18) 0.0239(19) 0.031(2) -0.0024(16) 0.0028(15) -0.0028(15)
C2 0.0143(17) 0.0261(19) 0.0218(18) -0.0003(15) -0.0032(13) 0.0036(14)
C3 0.0224(19) 0.0254(19) 0.028(2) -0.0051(16) 0.0006(15) -0.0005(15)
C4 0.0253(19) 0.028(2) 0.0238(19) -0.0063(16) 0.0000(15) 0.0032(16)
C5 0.0201(18) 0.032(2) 0.0243(19) -0.0003(16) 0.0027(14) 0.0049(16)
C6 0.0155(17) 0.0238(18) 0.0222(18) 0.0015(15) -0.0020(13) 0.0054(14)
C7 0.0203(18) 0.0279(19) 0.026(2) -0.0068(16) 0.0072(14) 0.0011(15)
C8 0.0215(19) 0.034(2) 0.032(2) 0.0036(17) -0.0033(15) -0.0031(16)
C9 0.036(2) 0.043(2) 0.030(2) 0.0018(18) -0.0035(17) -0.0060(19)
C10 0.030(2) 0.042(2) 0.049(3) 0.005(2) -0.0003(18) 0.0138(19)
C11 0.0282(19) 0.0277(19) 0.0239(19) -0.0017(16) 0.0056(15) 0.0005(16)
C12 0.040(2) 0.048(3) 0.026(2) 0.0007(18) 0.0030(17) -0.0024(19)
C13 0.033(2) 0.034(2) 0.034(2) 0.0016(18) 0.0097(16) -0.0047(17)
C14 0.0227(19) 0.031(2) 0.032(2) -0.0012(17) 0.0028(15) -0.0053(16)
C15 0.034(2) 0.038(2) 0.031(2) -0.0075(18) -0.0023(16) -0.0101(18)
C16 0.041(2) 0.044(2) 0.041(3) 0.002(2) -0.0107(19) 0.010(2)
C17 0.031(2) 0.026(2) 0.030(2) 0.0027(16) 0.0075(16) 0.0001(16)
C18 0.037(2) 0.046(3) 0.042(2) 0.012(2) 0.0036(18) 0.0089(19)
C19 0.048(2) 0.032(2) 0.041(2) 0.0081(19) 0.0152(19) -0.0081(18)
C20 0.028(2) 0.032(2) 0.033(2) -0.0015(17) 0.0062(16) -0.0041(16)
Co2 0.0170(3) 0.0219(3) 0.0247(3) 0.00351(19) 0.00469(19) 0.00166(18)
P3 0.0213(5) 0.0243(5) 0.0257(5) 0.0048(4) 0.0050(4) 0.0040(4)
P4 0.0178(5) 0.0224(5) 0.0235(5) -0.0013(4) 0.0031(3) 0.0007(4)
N2 0.0141(14) 0.0244(15) 0.0178(14) -0.0029(12) 0.0014(11) 0.0022(12)
C21 0.0215(19) 0.035(2) 0.037(2) 0.0153(18) 0.0124(16) 0.0047(16)
C22 0.0223(18) 0.0195(18) 0.0218(18) -0.0005(14) 0.0003(14) -0.0026(14)
C23 0.0224(19) 0.029(2) 0.0206(18) 0.0006(15) 0.0016(14) -0.0039(15)
C24 0.0253(19) 0.0239(19) 0.0234(19) 0.0085(15) 0.0006(15) -0.0035(16)
C25 0.0207(18) 0.0213(18) 0.031(2) 0.0044(16) -0.0015(15) -0.0013(14)
C26 0.0194(18) 0.0255(19) 0.0225(19) -0.0031(15) -0.0032(14) -0.0035(15)
C27 0.0207(18) 0.0206(19) 0.032(2) 0.0020(15) 0.0028(15) 0.0031(14)
C28 0.030(2) 0.027(2) 0.030(2) 0.0018(16) 0.0095(16) -0.0013(16)
C29 0.037(2) 0.041(2) 0.044(3) -0.010(2) 0.0016(19) -0.0023(19)
C30 0.034(2) 0.038(2) 0.036(2) -0.0020(18) 0.0087(17) 0.0096(18)
C31 0.0219(19) 0.029(2) 0.031(2) 0.0027(16) 0.0063(15) -0.0028(15)
C32 0.046(2) 0.038(2) 0.046(3) 0.001(2) -0.007(2) -0.012(2)
C33 0.033(2) 0.044(2) 0.030(2) 0.0074(18) -0.0023(17) 0.0033(18)
C34 0.0220(18) 0.028(2) 0.027(2) -0.0028(16) 0.0014(14) 0.0052(15)
C35 0.030(2) 0.036(2) 0.027(2) -0.0029(17) 0.0006(16) -0.0016(17)
C36 0.023(2) 0.041(2) 0.041(2) -0.0082(19) 0.0013(16) -0.0048(17)
C37 0.0279(19) 0.028(2) 0.0224(19) -0.0029(15) 0.0038(15) -0.0009(16)
C38 0.035(2) 0.045(2) 0.027(2) -0.0063(18) 0.0025(16) 0.0005(18)
C39 0.032(2) 0.035(2) 0.031(2) -0.0051(18) 0.0073(16) 0.0051(17)
C40 0.0245(19) 0.036(2) 0.041(2) 0.0105(18) 0.0110(16) 0.0070(17)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.949(3) . ?
Co1 C20 1.975(3) . ?
Co1 P1 2.1732(9) . ?
Co1 P2 2.1912(9) . ?
P1 C1 1.830(3) . ?
P1 C11 1.843(3) . ?
P1 C8 1.853(3) . ?
P2 C7 1.784(3) . ?
P2 C17 1.845(4) . ?
P2 C14 1.850(3) . ?
N1 C2 1.377(4) . ?
N1 C6 1.400(4) . ?
C1 C2 1.499(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.365(4) . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.417(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.525(5) . ?
C8 C10 1.526(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.531(5) . ?
C11 C12 1.540(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.519(5) . ?
C14 C15 1.532(5) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.521(5) . ?
C17 C19 1.533(5) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Co2 N2 1.938(3) . ?
Co2 C40 1.981(3) . ?
Co2 P4 2.1731(9) . ?
Co2 P3 2.1891(9) . ?
P3 C21 1.791(3) . ?
P3 C31 1.843(3) . ?
P3 C28 1.847(4) . ?
P4 C27 1.833(3) . ?
P4 C37 1.840(3) . ?
P4 C34 1.853(3) . ?
N2 C26 1.375(4) . ?
N2 C22 1.403(4) . ?
C21 C22 1.418(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.415(4) . ?
C23 C24 1.363(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.505(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.522(5) . ?
C28 C30 1.526(5) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.527(5) . ?
C31 C33 1.529(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.512(5) . ?
C34 C35 1.528(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.532(5) . ?
C37 C39 1.538(5) . ?
C37 H37 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
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
N1 Co1 C20 179.27(12) . . ?
N1 Co1 P1 85.36(8) . . ?
C20 Co1 P1 93.91(10) . . ?
N1 Co1 P2 86.12(8) . . ?
C20 Co1 P2 94.60(10) . . ?
P1 Co1 P2 169.55(4) . . ?
C1 P1 C11 104.80(16) . . ?
C1 P1 C8 104.32(16) . . ?
C11 P1 C8 104.47(15) . . ?
C1 P1 Co1 100.66(11) . . ?
C11 P1 Co1 124.80(11) . . ?
C8 P1 Co1 115.40(12) . . ?
C7 P2 C17 106.05(17) . . ?
C7 P2 C14 106.02(16) . . ?
C17 P2 C14 104.64(16) . . ?
C7 P2 Co1 101.32(12) . . ?
C17 P2 Co1 116.23(11) . . ?
C14 P2 Co1 121.18(12) . . ?
C2 N1 C6 117.6(3) . . ?
C2 N1 Co1 122.5(2) . . ?
C6 N1 Co1 119.8(2) . . ?
C2 C1 P1 109.0(2) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C3 C2 N1 123.5(3) . . ?
C3 C2 C1 121.2(3) . . ?
N1 C2 C1 115.3(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.3(3) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
C4 C5 C6 122.2(3) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
N1 C6 C7 118.6(3) . . ?
N1 C6 C5 119.0(3) . . ?
C7 C6 C5 122.3(3) . . ?
C6 C7 P2 113.7(2) . . ?
C6 C7 H7 123.2 . . ?
P2 C7 H7 123.2 . . ?
C9 C8 C10 111.3(3) . . ?
C9 C8 P1 109.6(2) . . ?
C10 C8 P1 112.0(3) . . ?
C9 C8 H8 108.0 . . ?
C10 C8 H8 108.0 . . ?
P1 C8 H8 108.0 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.9(3) . . ?
C13 C11 P1 114.0(2) . . ?
C12 C11 P1 110.0(2) . . ?
C13 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
P1 C11 H11 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C14 C15 111.5(3) . . ?
C16 C14 P2 109.2(2) . . ?
C15 C14 P2 112.0(2) . . ?
C16 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
P2 C14 H14 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C19 110.5(3) . . ?
C18 C17 P2 109.9(3) . . ?
C19 C17 P2 114.3(2) . . ?
C18 C17 H17 107.3 . . ?
C19 C17 H17 107.3 . . ?
P2 C17 H17 107.3 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Co1 C20 H20A 109.5 . . ?
Co1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Co1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 Co2 C40 179.37(14) . . ?
N2 Co2 P4 85.52(8) . . ?
C40 Co2 P4 94.22(10) . . ?
N2 Co2 P3 86.45(8) . . ?
C40 Co2 P3 93.78(10) . . ?
P4 Co2 P3 171.20(4) . . ?
C21 P3 C31 105.69(16) . . ?
C21 P3 C28 106.29(17) . . ?
C31 P3 C28 103.61(16) . . ?
C21 P3 Co2 100.73(12) . . ?
C31 P3 Co2 120.20(12) . . ?
C28 P3 Co2 118.82(11) . . ?
C27 P4 C37 105.29(16) . . ?
C27 P4 C34 103.60(16) . . ?
C37 P4 C34 104.79(15) . . ?
C27 P4 Co2 100.84(10) . . ?
C37 P4 Co2 123.84(11) . . ?
C34 P4 Co2 116.05(11) . . ?
C26 N2 C22 116.7(3) . . ?
C26 N2 Co2 123.0(2) . . ?
C22 N2 Co2 120.1(2) . . ?
C22 C21 P3 114.0(2) . . ?
C22 C21 H21 123.0 . . ?
P3 C21 H21 123.0 . . ?
N2 C22 C23 119.6(3) . . ?
N2 C22 C21 118.0(3) . . ?
C23 C22 C21 122.5(3) . . ?
C24 C23 C22 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 118.3(3) . . ?
C23 C24 H24 120.9 . . ?
C25 C24 H24 120.9 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 N2 123.7(3) . . ?
C25 C26 C27 120.9(3) . . ?
N2 C26 C27 115.3(3) . . ?
C26 C27 P4 108.9(2) . . ?
C26 C27 H27A 109.9 . . ?
P4 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
P4 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
C29 C28 C30 109.7(3) . . ?
C29 C28 P3 109.5(2) . . ?
C30 C28 P3 114.2(2) . . ?
C29 C28 H28 107.7 . . ?
C30 C28 H28 107.7 . . ?
P3 C28 H28 107.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.9(3) . . ?
C32 C31 P3 108.9(2) . . ?
C33 C31 P3 113.1(2) . . ?
C32 C31 H31 107.9 . . ?
C33 C31 H31 107.9 . . ?
P3 C31 H31 107.9 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 110.9(3) . . ?
C36 C34 P4 111.9(2) . . ?
C35 C34 P4 108.9(2) . . ?
C36 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
P4 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 111.3(3) . . ?
C38 C37 P4 110.3(2) . . ?
C39 C37 P4 113.5(2) . . ?
C38 C37 H37 107.1 . . ?
C39 C37 H37 107.1 . . ?
P4 C37 H37 107.1 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Co2 C40 H40A 109.5 . . ?
Co2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Co2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 P1 C1 18.14(14) . . . . ?
C20 Co1 P1 C1 -161.92(16) . . . . ?
P2 Co1 P1 C1 53.6(3) . . . . ?
N1 Co1 P1 C11 134.71(16) . . . . ?
C20 Co1 P1 C11 -45.34(18) . . . . ?
P2 Co1 P1 C11 170.2(2) . . . . ?
N1 Co1 P1 C8 -93.45(15) . . . . ?
C20 Co1 P1 C8 86.49(17) . . . . ?
P2 Co1 P1 C8 -57.9(3) . . . . ?
N1 Co1 P2 C7 4.49(14) . . . . ?
C20 Co1 P2 C7 -175.38(16) . . . . ?
P1 Co1 P2 C7 -31.0(3) . . . . ?
N1 Co1 P2 C17 118.88(15) . . . . ?
C20 Co1 P2 C17 -60.99(17) . . . . ?
P1 Co1 P2 C17 83.4(3) . . . . ?
N1 Co1 P2 C14 -112.26(15) . . . . ?
C20 Co1 P2 C14 67.87(17) . . . . ?
P1 Co1 P2 C14 -147.7(2) . . . . ?
P1 Co1 N1 C2 -8.3(2) . . . . ?
P2 Co1 N1 C2 177.7(2) . . . . ?
P1 Co1 N1 C6 167.0(2) . . . . ?
P2 Co1 N1 C6 -6.9(2) . . . . ?
C11 P1 C1 C2 -157.7(2) . . . . ?
C8 P1 C1 C2 92.8(2) . . . . ?
Co1 P1 C1 C2 -27.1(2) . . . . ?
C6 N1 C2 C3 -3.7(4) . . . . ?
Co1 N1 C2 C3 171.8(2) . . . . ?
C6 N1 C2 C1 175.6(3) . . . . ?
Co1 N1 C2 C1 -9.0(4) . . . . ?
P1 C1 C2 C3 -156.0(3) . . . . ?
P1 C1 C2 N1 24.7(3) . . . . ?
N1 C2 C3 C4 1.0(5) . . . . ?
C1 C2 C3 C4 -178.2(3) . . . . ?
C2 C3 C4 C5 1.6(5) . . . . ?
C3 C4 C5 C6 -1.5(5) . . . . ?
C2 N1 C6 C7 -177.2(3) . . . . ?
Co1 N1 C6 C7 7.2(4) . . . . ?
C2 N1 C6 C5 3.7(4) . . . . ?
Co1 N1 C6 C5 -171.9(2) . . . . ?
C4 C5 C6 N1 -1.2(5) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
N1 C6 C7 P2 -2.4(4) . . . . ?
C5 C6 C7 P2 176.6(2) . . . . ?
C17 P2 C7 C6 -124.2(3) . . . . ?
C14 P2 C7 C6 125.0(3) . . . . ?
Co1 P2 C7 C6 -2.4(3) . . . . ?
C1 P1 C8 C9 -68.2(3) . . . . ?
C11 P1 C8 C9 -178.0(2) . . . . ?
Co1 P1 C8 C9 41.2(3) . . . . ?
C1 P1 C8 C10 167.8(3) . . . . ?
C11 P1 C8 C10 58.1(3) . . . . ?
Co1 P1 C8 C10 -82.8(3) . . . . ?
C1 P1 C11 C13 -55.7(3) . . . . ?
C8 P1 C11 C13 53.7(3) . . . . ?
Co1 P1 C11 C13 -170.35(19) . . . . ?
C1 P1 C11 C12 69.6(3) . . . . ?
C8 P1 C11 C12 179.0(2) . . . . ?
Co1 P1 C11 C12 -45.1(3) . . . . ?
C7 P2 C14 C16 -65.8(3) . . . . ?
C17 P2 C14 C16 -177.6(3) . . . . ?
Co1 P2 C14 C16 48.6(3) . . . . ?
C7 P2 C14 C15 170.3(2) . . . . ?
C17 P2 C14 C15 58.4(3) . . . . ?
Co1 P2 C14 C15 -75.4(3) . . . . ?
C7 P2 C17 C18 60.1(3) . . . . ?
C14 P2 C17 C18 172.0(2) . . . . ?
Co1 P2 C17 C18 -51.6(3) . . . . ?
C7 P2 C17 C19 -64.8(3) . . . . ?
C14 P2 C17 C19 47.1(3) . . . . ?
Co1 P2 C17 C19 -176.5(2) . . . . ?
N2 Co2 P3 C21 6.21(14) . . . . ?
C40 Co2 P3 C21 -173.20(17) . . . . ?
N2 Co2 P3 C31 -109.18(15) . . . . ?
C40 Co2 P3 C31 71.41(17) . . . . ?
N2 Co2 P3 C28 121.69(15) . . . . ?
C40 Co2 P3 C28 -57.73(18) . . . . ?
N2 Co2 P4 C27 17.23(14) . . . . ?
C40 Co2 P4 C27 -163.34(16) . . . . ?
N2 Co2 P4 C37 134.08(16) . . . . ?
C40 Co2 P4 C37 -46.49(18) . . . . ?
N2 Co2 P4 C34 -93.88(15) . . . . ?
C40 Co2 P4 C34 85.56(17) . . . . ?
P4 Co2 N2 C26 -7.9(2) . . . . ?
P3 Co2 N2 C26 175.7(2) . . . . ?
P4 Co2 N2 C22 168.0(2) . . . . ?
P3 Co2 N2 C22 -8.4(2) . . . . ?
C31 P3 C21 C22 121.3(3) . . . . ?
C28 P3 C21 C22 -129.0(3) . . . . ?
Co2 P3 C21 C22 -4.5(3) . . . . ?
C26 N2 C22 C23 3.6(4) . . . . ?
Co2 N2 C22 C23 -172.5(2) . . . . ?
C26 N2 C22 C21 -176.4(3) . . . . ?
Co2 N2 C22 C21 7.5(4) . . . . ?
P3 C21 C22 N2 -1.0(4) . . . . ?
P3 C21 C22 C23 179.0(3) . . . . ?
N2 C22 C23 C24 -0.5(5) . . . . ?
C21 C22 C23 C24 179.5(3) . . . . ?
C22 C23 C24 C25 -2.1(5) . . . . ?
C23 C24 C25 C26 1.5(5) . . . . ?
C24 C25 C26 N2 1.9(5) . . . . ?
C24 C25 C26 C27 -178.0(3) . . . . ?
C22 N2 C26 C25 -4.4(4) . . . . ?
Co2 N2 C26 C25 171.6(2) . . . . ?
C22 N2 C26 C27 175.4(3) . . . . ?
Co2 N2 C26 C27 -8.5(4) . . . . ?
C25 C26 C27 P4 -156.8(3) . . . . ?
N2 C26 C27 P4 23.4(3) . . . . ?
C37 P4 C27 C26 -155.4(2) . . . . ?
C34 P4 C27 C26 94.8(2) . . . . ?
Co2 P4 C27 C26 -25.6(2) . . . . ?
C21 P3 C28 C29 63.8(3) . . . . ?
C31 P3 C28 C29 174.9(2) . . . . ?
Co2 P3 C28 C29 -48.7(3) . . . . ?
C21 P3 C28 C30 -59.7(3) . . . . ?
C31 P3 C28 C30 51.4(3) . . . . ?
Co2 P3 C28 C30 -172.2(2) . . . . ?
C21 P3 C31 C32 -69.1(3) . . . . ?
C28 P3 C31 C32 179.3(3) . . . . ?
Co2 P3 C31 C32 43.7(3) . . . . ?
C21 P3 C31 C33 167.2(3) . . . . ?
C28 P3 C31 C33 55.6(3) . . . . ?
Co2 P3 C31 C33 -80.0(3) . . . . ?
C27 P4 C34 C36 170.6(2) . . . . ?
C37 P4 C34 C36 60.5(3) . . . . ?
Co2 P4 C34 C36 -79.9(3) . . . . ?
C27 P4 C34 C35 -66.4(3) . . . . ?
C37 P4 C34 C35 -176.6(2) . . . . ?
Co2 P4 C34 C35 43.1(3) . . . . ?
C27 P4 C37 C38 71.2(3) . . . . ?
C34 P4 C37 C38 -179.9(2) . . . . ?
Co2 P4 C37 C38 -43.5(3) . . . . ?
C27 P4 C37 C39 -54.5(3) . . . . ?
C34 P4 C37 C39 54.5(3) . . . . ?
Co2 P4 C37 C39 -169.17(19) . . . . ?
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.35
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.113