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


#######################################################################
#
#                 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. 
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data_Compound-1
_database_code_depnum_ccdc_archive 'CCDC 920314'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C18 H15 Cl Co0.50 P'
_chemical_formula_sum            'C18 H15 Cl Co0.50 P'
_chemical_formula_weight         327.19
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'
Co Co 0.3494 0.9721 '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'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
_cell_length_a                   11.7637(5)
_cell_length_b                   8.2529(6)
_cell_length_c                   17.2302(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.419(3)
_cell_angle_gamma                90.00
_cell_volume                     1604.57(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2841
_cell_measurement_theta_min      1.80
_cell_measurement_theta_max      25.09
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             674
_exptl_absorpt_coefficient_mu    0.825
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8677
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.09
_reflns_number_total             2841
_reflns_number_gt                2449
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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^)+(0.0279P)^2^+0.6736P] 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    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2841
_refine_ls_number_parameters     186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0271
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0663
_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
Co1 Co 0.5000 0.30120(4) 0.2500 0.03712(12) Uani 1 2 d S . .
P1 P 0.67885(4) 0.45470(6) 0.29152(3) 0.03594(13) Uani 1 1 d . . .
Cl1 Cl 0.49476(5) 0.16146(8) 0.35842(4) 0.06431(18) Uani 1 1 d . . .
C1 C 0.80367(16) 0.3176(2) 0.33121(12) 0.0428(4) Uani 1 1 d . . .
C2 C 0.80845(19) 0.1758(3) 0.28935(15) 0.0569(6) Uani 1 1 d . . .
H2A H 0.7476 0.1504 0.2433 0.068 Uiso 1 1 calc R . .
C3 C 0.9042(2) 0.0716(3) 0.31618(19) 0.0754(8) Uani 1 1 d . . .
H3A H 0.9084 -0.0225 0.2874 0.090 Uiso 1 1 calc R . .
C4 C 0.9923(2) 0.1073(4) 0.3848(2) 0.0898(9) Uani 1 1 d . . .
H4A H 1.0560 0.0368 0.4028 0.108 Uiso 1 1 calc R . .
C5 C 0.9875(2) 0.2455(4) 0.42688(19) 0.0964(10) Uani 1 1 d . . .
H5A H 1.0478 0.2689 0.4736 0.116 Uiso 1 1 calc R . .
C6 C 0.89316(19) 0.3513(3) 0.40053(15) 0.0678(7) Uani 1 1 d . . .
H6A H 0.8901 0.4453 0.4296 0.081 Uiso 1 1 calc R . .
C7 C 0.71972(15) 0.5726(2) 0.21408(11) 0.0385(4) Uani 1 1 d . . .
C8 C 0.82903(17) 0.5586(3) 0.19909(13) 0.0547(6) Uani 1 1 d . . .
H8A H 0.8855 0.4876 0.2297 0.066 Uiso 1 1 calc R . .
C9 C 0.8542(2) 0.6501(3) 0.13878(15) 0.0676(7) Uani 1 1 d . . .
H9A H 0.9279 0.6405 0.1292 0.081 Uiso 1 1 calc R . .
C10 C 0.7713(2) 0.7552(3) 0.09288(14) 0.0599(6) Uani 1 1 d . . .
H10A H 0.7886 0.8155 0.0521 0.072 Uiso 1 1 calc R . .
C11 C 0.6632(2) 0.7710(3) 0.10742(14) 0.0586(6) Uani 1 1 d . . .
H11A H 0.6074 0.8429 0.0769 0.070 Uiso 1 1 calc R . .
C13 C 0.68489(15) 0.5969(2) 0.37339(11) 0.0386(4) Uani 1 1 d . . .
C12 C 0.63723(17) 0.6800(3) 0.16734(13) 0.0495(5) Uani 1 1 d . . .
H12A H 0.5635 0.6905 0.1766 0.059 Uiso 1 1 calc R . .
C14 C 0.71674(18) 0.7583(3) 0.37090(13) 0.0501(5) Uani 1 1 d . . .
H14A H 0.7396 0.7970 0.3269 0.060 Uiso 1 1 calc R . .
C15 C 0.7146(2) 0.8617(3) 0.43363(14) 0.0597(6) Uani 1 1 d . . .
H15A H 0.7356 0.9699 0.4315 0.072 Uiso 1 1 calc R . .
C16 C 0.68152(19) 0.8053(3) 0.49899(14) 0.0578(6) Uani 1 1 d . . .
H16A H 0.6802 0.8752 0.5411 0.069 Uiso 1 1 calc R . .
C17 C 0.6504(2) 0.6459(3) 0.50225(13) 0.0584(6) Uani 1 1 d . . .
H17A H 0.6288 0.6077 0.5469 0.070 Uiso 1 1 calc R . .
C18 C 0.65077(18) 0.5416(3) 0.43972(12) 0.0510(5) Uani 1 1 d . . .
H18A H 0.6282 0.4341 0.4419 0.061 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 0.03398(19) 0.0341(2) 0.0468(2) 0.000 0.01707(15) 0.000
P1 0.0308(2) 0.0358(3) 0.0419(3) 0.0022(2) 0.01152(19) 0.00138(18)
Cl1 0.0693(4) 0.0596(4) 0.0709(4) 0.0235(3) 0.0310(3) 0.0039(3)
C1 0.0362(10) 0.0424(11) 0.0527(11) 0.0098(9) 0.0172(8) 0.0049(8)
C2 0.0493(12) 0.0511(13) 0.0739(15) -0.0009(11) 0.0233(11) 0.0063(10)
C3 0.0682(16) 0.0544(15) 0.116(2) 0.0044(15) 0.0456(16) 0.0185(13)
C4 0.0600(16) 0.088(2) 0.119(2) 0.023(2) 0.0204(16) 0.0374(16)
C5 0.0638(17) 0.110(3) 0.096(2) -0.001(2) -0.0087(15) 0.0409(17)
C6 0.0503(13) 0.0714(17) 0.0721(15) -0.0043(13) 0.0016(11) 0.0183(12)
C7 0.0355(9) 0.0377(10) 0.0423(10) -0.0010(8) 0.0110(8) -0.0041(8)
C8 0.0407(11) 0.0624(15) 0.0632(13) 0.0141(11) 0.0186(9) 0.0047(10)
C9 0.0564(13) 0.0772(17) 0.0810(17) 0.0150(14) 0.0388(12) -0.0010(12)
C10 0.0695(15) 0.0550(14) 0.0591(13) 0.0101(11) 0.0242(11) -0.0147(12)
C11 0.0591(13) 0.0483(13) 0.0627(14) 0.0149(11) 0.0081(11) -0.0034(10)
C13 0.0301(9) 0.0401(11) 0.0432(10) 0.0011(8) 0.0065(7) 0.0048(8)
C12 0.0382(10) 0.0510(12) 0.0591(13) 0.0082(10) 0.0132(9) -0.0001(9)
C14 0.0534(12) 0.0462(12) 0.0519(12) -0.0002(10) 0.0167(9) -0.0030(10)
C15 0.0688(14) 0.0427(13) 0.0657(15) -0.0081(11) 0.0159(11) -0.0003(11)
C16 0.0575(13) 0.0595(15) 0.0547(13) -0.0148(11) 0.0132(10) 0.0098(11)
C17 0.0636(13) 0.0670(16) 0.0470(12) -0.0018(11) 0.0196(10) 0.0041(12)
C18 0.0583(12) 0.0459(12) 0.0499(12) 0.0022(10) 0.0171(10) 0.0006(10)
_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 Cl1 2.2109(6) 2_655 ?
Co1 Cl1 2.2109(6) . ?
Co1 P1 2.3858(5) . ?
Co1 P1 2.3858(5) 2_655 ?
P1 C13 1.8209(19) . ?
P1 C7 1.8223(18) . ?
P1 C1 1.8265(19) . ?
C1 C6 1.379(3) . ?
C1 C2 1.384(3) . ?
C2 C3 1.389(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.365(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.362(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.383(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(3) . ?
C7 C12 1.391(3) . ?
C8 C9 1.383(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.376(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.370(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.379(3) . ?
C11 H11A 0.9300 . ?
C13 C14 1.387(3) . ?
C13 C18 1.391(3) . ?
C12 H12A 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.373(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.371(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(3) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
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
Cl1 Co1 Cl1 117.12(4) 2_655 . ?
Cl1 Co1 P1 107.308(19) 2_655 . ?
Cl1 Co1 P1 104.86(2) . . ?
Cl1 Co1 P1 104.86(2) 2_655 2_655 ?
Cl1 Co1 P1 107.308(19) . 2_655 ?
P1 Co1 P1 115.86(3) . 2_655 ?
C13 P1 C7 105.22(9) . . ?
C13 P1 C1 104.95(9) . . ?
C7 P1 C1 104.72(8) . . ?
C13 P1 Co1 114.36(6) . . ?
C7 P1 Co1 117.18(6) . . ?
C1 P1 Co1 109.32(7) . . ?
C6 C1 C2 119.2(2) . . ?
C6 C1 P1 122.40(17) . . ?
C2 C1 P1 118.38(16) . . ?
C1 C2 C3 119.9(2) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 120.3(3) . . ?
C4 C5 H5A 119.9 . . ?
C6 C5 H5A 119.9 . . ?
C1 C6 C5 120.2(3) . . ?
C1 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C8 C7 C12 118.51(18) . . ?
C8 C7 P1 122.87(15) . . ?
C12 C7 P1 118.61(14) . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8A 119.9 . . ?
C7 C8 H8A 119.9 . . ?
C10 C9 C8 120.5(2) . . ?
C10 C9 H9A 119.7 . . ?
C8 C9 H9A 119.7 . . ?
C11 C10 C9 119.9(2) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C10 C11 C12 119.9(2) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C14 C13 C18 118.90(18) . . ?
C14 C13 P1 123.13(15) . . ?
C18 C13 P1 117.91(15) . . ?
C11 C12 C7 120.98(19) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C16 C15 C14 120.3(2) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.0(2) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.4(2) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 120.2(2) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.09
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.177
_refine_diff_density_rms         0.038


data_compound-2
_database_code_depnum_ccdc_archive 'CCDC 920315'
#TrackingRef '1.cif'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 220 64 ' '
2 0.500 1.000 1.000 220 64 ' '
_platon_squeeze_details          
;
The Platon SQUEEZE procedure was applied to recover 128 electrons per
unit cell in one void (total volume 440 ^A^3); that is 32 electrons
per formula unit. Lattice solvent acetonitrile molecules (22 electrons/CH3CN)
were present, and the electrons recovered by SQUEEZE have been assigned
as 1.5 acetonitrile molecules per formula unit. These water molecules have
been included in the formula for the calculation of intensive
properties.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H28 Cl2 Co O P2'
_chemical_formula_sum            'C36 H28 Cl2 Co O P2'
_chemical_formula_weight         668.35
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_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                   11.6119(7)
_cell_length_b                   19.3669(15)
_cell_length_c                   18.2530(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.107(5)
_cell_angle_gamma                90.00
_cell_volume                     3477.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6126
_cell_measurement_theta_min      1.69
_cell_measurement_theta_max      25.02
_exptl_crystal_description       block
_exptl_crystal_colour            'black brown'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3175
_exptl_absorpt_correction_T_max  0.4281
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19458
_diffrn_reflns_av_R_equivalents  0.0439
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6126
_reflns_number_gt                4135
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 3.0'
_computing_publication_material  SHELXL
_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^)+(0.0100P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       none
_refine_ls_number_reflns         6126
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0573
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_restrained_S_all      1.200
_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
Co1 Co -0.15354(3) 0.252114(16) -0.20227(2) 0.03544(10) Uani 1 1 d . . .
Cl1 Cl 0.02887(7) 0.20854(4) -0.19497(5) 0.0640(2) Uani 1 1 d . . .
Cl2 Cl -0.32805(7) 0.26541(3) -0.33737(4) 0.0556(2) Uani 1 1 d . . .
P1 P -0.23962(7) 0.16987(3) -0.14312(4) 0.03542(17) Uani 1 1 d . . .
P2 P -0.08296(7) 0.35938(3) -0.12182(4) 0.03334(16) Uani 1 1 d . . .
O1 O -0.06514(16) 0.26279(8) -0.00238(10) 0.0419(4) Uani 1 1 d . . .
C1 C -0.2894(2) 0.08879(12) -0.20283(16) 0.0385(6) Uani 1 1 d . . .
C2 C -0.2278(3) 0.06979(13) -0.24748(18) 0.0485(7) Uani 1 1 d . . .
H2A H -0.1622 0.0984 -0.2459 0.058 Uiso 1 1 calc R . .
C3 C -0.2629(3) 0.00893(14) -0.29415(19) 0.0581(8) Uani 1 1 d . . .
H3A H -0.2210 -0.0033 -0.3238 0.070 Uiso 1 1 calc R . .
C4 C -0.3601(3) -0.03351(14) -0.29652(19) 0.0617(8) Uani 1 1 d . . .
H4A H -0.3840 -0.0745 -0.3277 0.074 Uiso 1 1 calc R . .
C5 C -0.4214(3) -0.01508(15) -0.2527(2) 0.0639(9) Uani 1 1 d . . .
H5A H -0.4870 -0.0438 -0.2545 0.077 Uiso 1 1 calc R . .
C6 C -0.3871(3) 0.04540(13) -0.20615(18) 0.0533(8) Uani 1 1 d . . .
H6A H -0.4296 0.0572 -0.1768 0.064 Uiso 1 1 calc R . .
C7 C -0.3920(3) 0.19853(13) -0.14616(17) 0.0395(6) Uani 1 1 d . . .
C8 C -0.4193(3) 0.18115(15) -0.0840(2) 0.0655(9) Uani 1 1 d . . .
H8A H -0.3573 0.1544 -0.0371 0.079 Uiso 1 1 calc R . .
C9 C -0.5376(4) 0.20275(19) -0.0901(2) 0.0816(11) Uani 1 1 d . . .
H9A H -0.5548 0.1904 -0.0476 0.098 Uiso 1 1 calc R . .
C10 C -0.6283(3) 0.24186(18) -0.1581(3) 0.0798(11) Uani 1 1 d . . .
H10A H -0.7084 0.2559 -0.1626 0.096 Uiso 1 1 calc R . .
C11 C -0.6027(3) 0.26062(17) -0.2197(2) 0.0864(11) Uani 1 1 d . . .
H11A H -0.6648 0.2878 -0.2661 0.104 Uiso 1 1 calc R . .
C12 C -0.4836(3) 0.23928(14) -0.2133(2) 0.0613(8) Uani 1 1 d . . .
H12A H -0.4659 0.2528 -0.2553 0.074 Uiso 1 1 calc R . .
C13 C -0.1289(3) 0.14536(12) -0.02976(16) 0.0389(6) Uani 1 1 d . . .
C14 C -0.0640(3) 0.19750(13) 0.02982(17) 0.0400(6) Uani 1 1 d . . .
C15 C 0.0082(3) 0.18564(14) 0.11742(18) 0.0580(8) Uani 1 1 d . . .
H15A H 0.0502 0.2220 0.1561 0.070 Uiso 1 1 calc R . .
C16 C 0.0177(3) 0.11937(17) 0.1471(2) 0.0763(10) Uani 1 1 d . . .
H16A H 0.0649 0.1106 0.2063 0.092 Uiso 1 1 calc R . .
C17 C -0.0430(4) 0.06612(16) 0.0889(2) 0.0791(10) Uani 1 1 d . . .
H17A H -0.0345 0.0211 0.1091 0.095 Uiso 1 1 calc R . .
C18 C -0.1160(3) 0.07859(14) 0.00145(19) 0.0618(8) Uani 1 1 d . . .
H18A H -0.1570 0.0421 -0.0371 0.074 Uiso 1 1 calc R . .
C19 C -0.1613(2) 0.37015(11) -0.05859(15) 0.0311(6) Uani 1 1 d . . .
C20 C -0.2387(2) 0.42673(12) -0.06413(16) 0.0398(6) Uani 1 1 d . . .
H20A H -0.2488 0.4639 -0.0994 0.048 Uiso 1 1 calc R . .
C21 C -0.3014(3) 0.42805(13) -0.01715(18) 0.0502(7) Uani 1 1 d . . .
H21A H -0.3524 0.4663 -0.0204 0.060 Uiso 1 1 calc R . .
C22 C -0.2880(3) 0.37281(14) 0.03408(18) 0.0501(7) Uani 1 1 d . . .
H22A H -0.3315 0.3737 0.0646 0.060 Uiso 1 1 calc R . .
C23 C -0.2108(2) 0.31592(13) 0.04096(16) 0.0433(7) Uani 1 1 d . . .
H23A H -0.2014 0.2788 0.0760 0.052 Uiso 1 1 calc R . .
C24 C -0.1483(2) 0.31560(12) -0.00519(15) 0.0346(6) Uani 1 1 d . . .
C25 C 0.0993(2) 0.36610(11) -0.04336(17) 0.0366(6) Uani 1 1 d . . .
C26 C 0.1889(3) 0.35782(13) -0.07176(18) 0.0474(7) Uani 1 1 d . . .
H26A H 0.1551 0.3488 -0.1298 0.057 Uiso 1 1 calc R . .
C27 C 0.3275(3) 0.36294(13) -0.0142(2) 0.0565(8) Uani 1 1 d . . .
H27A H 0.3861 0.3582 -0.0340 0.068 Uiso 1 1 calc R . .
C28 C 0.3796(3) 0.37489(13) 0.0719(2) 0.0596(8) Uani 1 1 d . . .
H28A H 0.4731 0.3773 0.1105 0.072 Uiso 1 1 calc R . .
C29 C 0.2926(3) 0.38334(13) 0.10067(18) 0.0542(8) Uani 1 1 d . . .
H29A H 0.3274 0.3920 0.1589 0.065 Uiso 1 1 calc R . .
C30 C 0.1541(3) 0.37899(12) 0.04355(17) 0.0435(7) Uani 1 1 d . . .
H30A H 0.0963 0.3848 0.0639 0.052 Uiso 1 1 calc R . .
C31 C -0.1247(2) 0.43806(12) -0.18534(16) 0.0345(6) Uani 1 1 d . . .
C32 C -0.2440(3) 0.44118(14) -0.26447(19) 0.0563(8) Uani 1 1 d . . .
H32A H -0.3012 0.4030 -0.2850 0.068 Uiso 1 1 calc R . .
C33 C -0.2804(3) 0.50119(16) -0.3145(2) 0.0761(10) Uani 1 1 d . . .
H33A H -0.3625 0.5035 -0.3675 0.091 Uiso 1 1 calc R . .
C34 C -0.1934(3) 0.55680(15) -0.2845(2) 0.0677(9) Uani 1 1 d . . .
H34A H -0.2160 0.5965 -0.3181 0.081 Uiso 1 1 calc R . .
C35 C -0.0749(3) 0.55430(14) -0.2063(2) 0.0563(8) Uani 1 1 d . . .
H35A H -0.0169 0.5922 -0.1867 0.068 Uiso 1 1 calc R . .
C36 C -0.0401(3) 0.49551(13) -0.15564(17) 0.0463(7) Uani 1 1 d . . .
H36A H 0.0401 0.4945 -0.1016 0.056 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 0.0386(2) 0.03747(19) 0.0371(2) -0.00336(17) 0.02473(19) -0.00047(17)
Cl1 0.0529(5) 0.0608(5) 0.0949(7) -0.0220(4) 0.0505(5) -0.0024(4)
Cl2 0.0599(5) 0.0677(5) 0.0360(4) -0.0034(3) 0.0233(4) 0.0010(4)
P1 0.0352(4) 0.0366(4) 0.0345(4) 0.0021(3) 0.0186(4) 0.0007(3)
P2 0.0353(4) 0.0346(4) 0.0338(4) -0.0006(3) 0.0209(4) -0.0001(3)
O1 0.0540(12) 0.0373(11) 0.0480(12) 0.0037(8) 0.0362(11) 0.0057(9)
C1 0.0398(16) 0.0383(16) 0.0366(16) 0.0038(12) 0.0196(15) 0.0013(12)
C2 0.0548(19) 0.0387(17) 0.054(2) 0.0007(14) 0.0303(18) 0.0007(14)
C3 0.069(2) 0.0484(19) 0.058(2) -0.0062(16) 0.035(2) 0.0067(17)
C4 0.068(2) 0.0408(18) 0.059(2) -0.0114(15) 0.022(2) -0.0062(16)
C5 0.061(2) 0.057(2) 0.064(2) -0.0071(17) 0.027(2) -0.0212(17)
C6 0.056(2) 0.0501(18) 0.056(2) -0.0063(15) 0.0306(18) -0.0081(15)
C7 0.0369(16) 0.0466(17) 0.0374(17) -0.0063(13) 0.0214(15) -0.0067(13)
C8 0.056(2) 0.091(2) 0.065(2) 0.0094(18) 0.042(2) -0.0002(18)
C9 0.076(3) 0.121(3) 0.076(3) -0.017(2) 0.059(3) -0.018(2)
C10 0.057(2) 0.099(3) 0.107(3) -0.037(2) 0.059(3) -0.012(2)
C11 0.058(2) 0.111(3) 0.097(3) 0.010(2) 0.045(2) 0.027(2)
C12 0.0517(19) 0.079(2) 0.067(2) 0.0099(18) 0.0408(19) 0.0173(17)
C13 0.0425(17) 0.0353(15) 0.0376(17) 0.0056(13) 0.0204(15) 0.0043(13)
C14 0.0436(17) 0.0395(16) 0.0390(17) 0.0071(14) 0.0232(16) 0.0087(13)
C15 0.067(2) 0.056(2) 0.0396(19) 0.0021(15) 0.0200(19) 0.0062(17)
C16 0.099(3) 0.072(2) 0.040(2) 0.0161(18) 0.025(2) 0.013(2)
C17 0.108(3) 0.051(2) 0.057(2) 0.0208(18) 0.029(2) 0.010(2)
C18 0.082(2) 0.0434(18) 0.047(2) 0.0037(15) 0.025(2) -0.0016(17)
C19 0.0306(14) 0.0324(14) 0.0321(15) -0.0033(12) 0.0179(14) -0.0021(11)
C20 0.0411(16) 0.0410(16) 0.0401(17) -0.0010(12) 0.0235(16) 0.0025(13)
C21 0.0467(18) 0.0533(19) 0.053(2) -0.0064(15) 0.0285(18) 0.0110(14)
C22 0.0505(19) 0.066(2) 0.0498(19) -0.0073(16) 0.0374(18) -0.0003(15)
C23 0.0472(17) 0.0515(17) 0.0368(17) 0.0024(13) 0.0261(16) -0.0018(14)
C24 0.0338(15) 0.0386(16) 0.0329(16) -0.0063(12) 0.0186(14) -0.0035(12)
C25 0.0381(16) 0.0321(15) 0.0400(17) -0.0005(12) 0.0210(15) 0.0008(12)
C26 0.0428(18) 0.0600(19) 0.0441(19) -0.0098(14) 0.0263(17) -0.0022(14)
C27 0.0389(19) 0.067(2) 0.069(2) -0.0122(17) 0.033(2) -0.0020(15)
C28 0.0336(18) 0.064(2) 0.064(2) -0.0076(17) 0.0148(19) -0.0020(15)
C29 0.0454(19) 0.066(2) 0.0381(18) -0.0045(15) 0.0130(17) -0.0040(16)
C30 0.0403(18) 0.0517(17) 0.0404(18) -0.0052(14) 0.0227(17) -0.0010(14)
C31 0.0358(16) 0.0343(15) 0.0379(17) -0.0015(12) 0.0225(16) -0.0003(12)
C32 0.052(2) 0.0458(18) 0.054(2) 0.0073(15) 0.0170(18) -0.0079(15)
C33 0.068(2) 0.067(2) 0.057(2) 0.0235(19) 0.009(2) 0.002(2)
C34 0.078(3) 0.052(2) 0.068(3) 0.0180(18) 0.035(2) 0.0011(19)
C35 0.064(2) 0.0459(19) 0.061(2) 0.0021(16) 0.034(2) -0.0117(16)
C36 0.0499(19) 0.0443(17) 0.0421(18) 0.0010(14) 0.0227(16) -0.0039(15)
_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 Cl1 2.2173(7) . ?
Co1 Cl2 2.2231(8) . ?
Co1 P1 2.4185(7) . ?
Co1 P2 2.4215(7) . ?
P1 C1 1.822(2) . ?
P1 C7 1.827(2) . ?
P1 C13 1.825(3) . ?
P2 C31 1.818(2) . ?
P2 C19 1.821(2) . ?
P2 C25 1.824(3) . ?
O1 C24 1.389(2) . ?
O1 C14 1.391(3) . ?
C1 C6 1.387(3) . ?
C1 C2 1.390(3) . ?
C2 C3 1.383(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(4) . ?
C4 H4A 0.9300 . ?
C5 C6 1.376(3) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C12 1.368(3) . ?
C7 C8 1.372(3) . ?
C8 C9 1.382(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.354(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.356(4) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C14 1.378(3) . ?
C13 C18 1.389(3) . ?
C14 C15 1.374(3) . ?
C15 C16 1.375(3) . ?
C15 H15A 0.9300 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.374(4) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 C20 1.387(3) . ?
C19 C24 1.390(3) . ?
C20 C21 1.389(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.374(3) . ?
C21 H21A 0.9300 . ?
C22 C23 1.384(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.373(3) . ?
C23 H23A 0.9300 . ?
C25 C30 1.382(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.380(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.370(4) . ?
C27 H27A 0.9300 . ?
C28 C29 1.374(3) . ?
C28 H28A 0.9300 . ?
C29 C30 1.378(3) . ?
C29 H29A 0.9300 . ?
C30 H30A 0.9300 . ?
C31 C32 1.372(3) . ?
C31 C36 1.390(3) . ?
C32 C33 1.398(4) . ?
C32 H32A 0.9300 . ?
C33 C34 1.376(4) . ?
C33 H33A 0.9300 . ?
C34 C35 1.359(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.384(3) . ?
C35 H35A 0.9300 . ?
C36 H36A 0.9300 . ?
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
Cl1 Co1 Cl2 112.90(3) . . ?
Cl1 Co1 P1 109.32(3) . . ?
Cl2 Co1 P1 102.84(3) . . ?
Cl1 Co1 P2 106.59(3) . . ?
Cl2 Co1 P2 112.86(3) . . ?
P1 Co1 P2 112.41(2) . . ?
C1 P1 C7 104.44(11) . . ?
C1 P1 C13 105.21(11) . . ?
C7 P1 C13 101.56(11) . . ?
C1 P1 Co1 112.07(8) . . ?
C7 P1 Co1 114.20(8) . . ?
C13 P1 Co1 117.92(8) . . ?
C31 P2 C19 104.73(10) . . ?
C31 P2 C25 104.24(11) . . ?
C19 P2 C25 104.83(11) . . ?
C31 P2 Co1 116.29(8) . . ?
C19 P2 Co1 111.13(7) . . ?
C25 P2 Co1 114.51(8) . . ?
C24 O1 C14 122.32(17) . . ?
C6 C1 C2 118.5(2) . . ?
C6 C1 P1 122.73(19) . . ?
C2 C1 P1 118.72(18) . . ?
C3 C2 C1 120.8(2) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C5 C4 C3 119.8(3) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 120.9(3) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C5 C6 C1 120.3(3) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C12 C7 C8 118.1(2) . . ?
C12 C7 P1 118.78(19) . . ?
C8 C7 P1 123.1(2) . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8A 119.5 . . ?
C9 C8 H8A 119.5 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.2(3) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C7 C12 C11 120.8(3) . . ?
C7 C12 H12A 119.6 . . ?
C11 C12 H12A 119.6 . . ?
C14 C13 C18 117.7(2) . . ?
C14 C13 P1 117.66(19) . . ?
C18 C13 P1 124.4(2) . . ?
C15 C14 C13 122.4(2) . . ?
C15 C14 O1 120.4(2) . . ?
C13 C14 O1 117.0(2) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 H15A 120.4 . . ?
C14 C15 H15A 120.4 . . ?
C17 C16 C15 119.6(3) . . ?
C17 C16 H16A 120.2 . . ?
C15 C16 H16A 120.2 . . ?
C16 C17 C18 120.8(3) . . ?
C16 C17 H17A 119.6 . . ?
C18 C17 H17A 119.6 . . ?
C17 C18 C13 120.4(3) . . ?
C17 C18 H18A 119.8 . . ?
C13 C18 H18A 119.8 . . ?
C20 C19 C24 118.4(2) . . ?
C20 C19 P2 124.55(18) . . ?
C24 C19 P2 116.95(17) . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 119.9(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C24 C23 C22 118.4(2) . . ?
C24 C23 H23A 120.8 . . ?
C22 C23 H23A 120.8 . . ?
C23 C24 O1 124.4(2) . . ?
C23 C24 C19 122.1(2) . . ?
O1 C24 C19 113.51(19) . . ?
C30 C25 C26 117.9(2) . . ?
C30 C25 P2 123.23(19) . . ?
C26 C25 P2 118.89(19) . . ?
C27 C26 C25 120.4(3) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C28 C27 C26 120.8(3) . . ?
C28 C27 H27A 119.6 . . ?
C26 C27 H27A 119.6 . . ?
C27 C28 C29 119.5(3) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C28 C29 C30 120.2(3) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 121.3(2) . . ?
C29 C30 H30A 119.4 . . ?
C25 C30 H30A 119.4 . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 P2 119.11(19) . . ?
C36 C31 P2 121.9(2) . . ?
C31 C32 C33 120.7(3) . . ?
C31 C32 H32A 119.7 . . ?
C33 C32 H32A 119.7 . . ?
C34 C33 C32 119.2(3) . . ?
C34 C33 H33A 120.4 . . ?
C32 C33 H33A 120.4 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.3(3) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.2(3) . . ?
C35 C36 H36A 119.9 . . ?
C31 C36 H36A 119.9 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Co1 P1 C1 -60.76(9) . . . . ?
Cl2 Co1 P1 C1 59.42(9) . . . . ?
P2 Co1 P1 C1 -178.91(9) . . . . ?
Cl1 Co1 P1 C7 -179.26(9) . . . . ?
Cl2 Co1 P1 C7 -59.07(9) . . . . ?
P2 Co1 P1 C7 62.59(10) . . . . ?
Cl1 Co1 P1 C13 61.60(9) . . . . ?
Cl2 Co1 P1 C13 -178.21(9) . . . . ?
P2 Co1 P1 C13 -56.55(9) . . . . ?
Cl1 Co1 P2 C31 100.30(9) . . . . ?
Cl2 Co1 P2 C31 -24.19(9) . . . . ?
P1 Co1 P2 C31 -139.95(8) . . . . ?
Cl1 Co1 P2 C19 -140.04(9) . . . . ?
Cl2 Co1 P2 C19 95.47(9) . . . . ?
P1 Co1 P2 C19 -20.29(9) . . . . ?
Cl1 Co1 P2 C25 -21.49(9) . . . . ?
Cl2 Co1 P2 C25 -145.98(9) . . . . ?
P1 Co1 P2 C25 98.26(9) . . . . ?
C7 P1 C1 C6 -29.6(2) . . . . ?
C13 P1 C1 C6 77.0(2) . . . . ?
Co1 P1 C1 C6 -153.7(2) . . . . ?
C7 P1 C1 C2 149.9(2) . . . . ?
C13 P1 C1 C2 -103.5(2) . . . . ?
Co1 P1 C1 C2 25.8(2) . . . . ?
C6 C1 C2 C3 -0.1(4) . . . . ?
P1 C1 C2 C3 -179.6(2) . . . . ?
C1 C2 C3 C4 0.0(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
P1 C1 C6 C5 179.6(2) . . . . ?
C1 P1 C7 C12 -89.5(2) . . . . ?
C13 P1 C7 C12 161.3(2) . . . . ?
Co1 P1 C7 C12 33.3(2) . . . . ?
C1 P1 C7 C8 90.5(2) . . . . ?
C13 P1 C7 C8 -18.7(2) . . . . ?
Co1 P1 C7 C8 -146.7(2) . . . . ?
C12 C7 C8 C9 1.6(4) . . . . ?
P1 C7 C8 C9 -178.5(2) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C9 C10 C11 -0.8(6) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C8 C7 C12 C11 -1.9(4) . . . . ?
P1 C7 C12 C11 178.1(2) . . . . ?
C10 C11 C12 C7 0.9(5) . . . . ?
C1 P1 C13 C14 173.15(18) . . . . ?
C7 P1 C13 C14 -78.2(2) . . . . ?
Co1 P1 C13 C14 47.4(2) . . . . ?
C1 P1 C13 C18 -13.4(2) . . . . ?
C7 P1 C13 C18 95.3(2) . . . . ?
Co1 P1 C13 C18 -139.2(2) . . . . ?
C18 C13 C14 C15 -1.9(4) . . . . ?
P1 C13 C14 C15 172.0(2) . . . . ?
C18 C13 C14 O1 173.0(2) . . . . ?
P1 C13 C14 O1 -13.0(3) . . . . ?
C24 O1 C14 C15 -80.4(3) . . . . ?
C24 O1 C14 C13 104.6(2) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
O1 C14 C15 C16 -174.1(2) . . . . ?
C14 C15 C16 C17 1.2(5) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C14 C13 C18 C17 1.3(4) . . . . ?
P1 C13 C18 C17 -172.2(2) . . . . ?
C31 P2 C19 C20 2.1(2) . . . . ?
C25 P2 C19 C20 111.6(2) . . . . ?
Co1 P2 C19 C20 -124.19(19) . . . . ?
C31 P2 C19 C24 178.13(19) . . . . ?
C25 P2 C19 C24 -72.4(2) . . . . ?
Co1 P2 C19 C24 51.8(2) . . . . ?
C24 C19 C20 C21 -0.1(3) . . . . ?
P2 C19 C20 C21 175.85(18) . . . . ?
C19 C20 C21 C22 -0.8(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C23 C24 -0.5(4) . . . . ?
C22 C23 C24 O1 178.2(2) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C14 O1 C24 C23 16.8(4) . . . . ?
C14 O1 C24 C19 -164.4(2) . . . . ?
C20 C19 C24 C23 0.7(4) . . . . ?
P2 C19 C24 C23 -175.53(18) . . . . ?
C20 C19 C24 O1 -178.0(2) . . . . ?
P2 C19 C24 O1 5.7(3) . . . . ?
C31 P2 C25 C30 107.9(2) . . . . ?
C19 P2 C25 C30 -1.9(2) . . . . ?
Co1 P2 C25 C30 -123.90(19) . . . . ?
C31 P2 C25 C26 -72.1(2) . . . . ?
C19 P2 C25 C26 178.07(19) . . . . ?
Co1 P2 C25 C26 56.0(2) . . . . ?
C30 C25 C26 C27 -0.4(4) . . . . ?
P2 C25 C26 C27 179.7(2) . . . . ?
C25 C26 C27 C28 1.2(4) . . . . ?
C26 C27 C28 C29 -1.4(4) . . . . ?
C27 C28 C29 C30 0.8(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C26 C25 C30 C29 -0.2(4) . . . . ?
P2 C25 C30 C29 179.70(18) . . . . ?
C19 P2 C31 C32 -88.2(2) . . . . ?
C25 P2 C31 C32 161.9(2) . . . . ?
Co1 P2 C31 C32 34.8(2) . . . . ?
C19 P2 C31 C36 91.0(2) . . . . ?
C25 P2 C31 C36 -18.9(2) . . . . ?
Co1 P2 C31 C36 -145.95(17) . . . . ?
C36 C31 C32 C33 -0.2(4) . . . . ?
P2 C31 C32 C33 179.0(2) . . . . ?
C31 C32 C33 C34 1.7(4) . . . . ?
C32 C33 C34 C35 -1.6(5) . . . . ?
C33 C34 C35 C36 0.0(4) . . . . ?
C34 C35 C36 C31 1.5(4) . . . . ?
C32 C31 C36 C35 -1.4(4) . . . . ?
P2 C31 C36 C35 179.41(18) . . . . ?
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.441
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.048


data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 920316'
#TrackingRef '1.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C312 H256 Cl16 Co8 O8 P16'
_chemical_formula_sum            'C312 H256 Cl16 Co8 O8 P16'
_chemical_formula_weight         5667.33
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a                   17.021(3)
_cell_length_b                   10.623(2)
_cell_length_c                   40.440(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.06(3)
_cell_angle_gamma                90.00
_cell_volume                     6824(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2869
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      27.47
_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2920
_exptl_absorpt_coefficient_mu    0.784
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9241
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   Process-auto
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            61883
_diffrn_reflns_av_R_equivalents  0.1209
_diffrn_reflns_av_sigmaI/netI    0.1082
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.43
_reflns_number_total             15403
_reflns_number_gt                7315
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       Process-auto
_computing_cell_refinement       Process-auto
_computing_data_reduction        Process-auto
_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^)+(0.0441P)^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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15403
_refine_ls_number_parameters     815
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1256
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      0.969
_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 0.21251(3) -0.43368(5) -0.116458(12) 0.03464(14) Uani 1 1 d . . .
Cl1 Cl 0.15714(6) -0.30076(11) -0.16194(3) 0.0507(3) Uani 1 1 d . . .
Cl2 Cl 0.31991(7) -0.36544(14) -0.07055(3) 0.0730(4) Uani 1 1 d . . .
P1 P 0.09799(6) -0.47556(10) -0.09713(2) 0.0339(3) Uani 1 1 d . . .
P2 P 0.25796(6) -0.61534(11) -0.13980(2) 0.0341(3) Uani 1 1 d . . .
O1 O 0.08088(13) -0.6074(3) -0.16097(6) 0.0350(6) Uani 1 1 d . . .
C1 C 0.1082(2) -0.6101(4) -0.06825(9) 0.0370(10) Uani 1 1 d . . .
C2 C 0.0449(2) -0.6966(4) -0.07289(10) 0.0461(11) Uani 1 1 d . . .
H2A H -0.0047 -0.6901 -0.0925 0.055 Uiso 1 1 calc R . .
C3 C 0.0541(3) -0.7932(5) -0.04869(11) 0.0549(12) Uani 1 1 d . . .
H3A H 0.0111 -0.8515 -0.0522 0.066 Uiso 1 1 calc R . .
C4 C 0.1259(3) -0.8027(5) -0.01991(11) 0.0557(12) Uani 1 1 d . . .
H4A H 0.1319 -0.8674 -0.0037 0.067 Uiso 1 1 calc R . .
C5 C 0.1900(3) -0.7168(5) -0.01455(11) 0.0667(15) Uani 1 1 d . . .
H5A H 0.2390 -0.7235 0.0053 0.080 Uiso 1 1 calc R . .
C6 C 0.1817(2) -0.6212(5) -0.03849(11) 0.0585(13) Uani 1 1 d . . .
H6A H 0.2252 -0.5638 -0.0348 0.070 Uiso 1 1 calc R . .
C7 C 0.0776(2) -0.3470(4) -0.07168(9) 0.0372(10) Uani 1 1 d . . .
C8 C 0.1010(3) -0.2268(4) -0.07707(10) 0.0476(11) Uani 1 1 d . . .
H8A H 0.1281 -0.2139 -0.0931 0.057 Uiso 1 1 calc R . .
C9 C 0.0850(3) -0.1243(5) -0.05893(12) 0.0650(14) Uani 1 1 d . . .
H9A H 0.0994 -0.0432 -0.0634 0.078 Uiso 1 1 calc R . .
C10 C 0.0476(3) -0.1449(5) -0.03431(12) 0.0638(14) Uani 1 1 d . . .
H10A H 0.0382 -0.0774 -0.0216 0.077 Uiso 1 1 calc R . .
C11 C 0.0243(3) -0.2633(5) -0.02844(11) 0.0585(14) Uani 1 1 d . . .
H11A H -0.0021 -0.2756 -0.0122 0.070 Uiso 1 1 calc R . .
C12 C 0.0398(2) -0.3656(5) -0.04668(10) 0.0523(12) Uani 1 1 d . . .
H12A H 0.0249 -0.4463 -0.0422 0.063 Uiso 1 1 calc R . .
C13 C -0.0002(2) -0.4970(4) -0.13481(9) 0.0339(9) Uani 1 1 d . . .
C14 C -0.0778(2) -0.4477(4) -0.13646(10) 0.0421(11) Uani 1 1 d . . .
H14A H -0.0832 -0.4096 -0.1167 0.050 Uiso 1 1 calc R . .
C15 C -0.1461(2) -0.4561(4) -0.16773(11) 0.0518(12) Uani 1 1 d . . .
H15A H -0.1978 -0.4243 -0.1687 0.062 Uiso 1 1 calc R . .
C16 C -0.1397(2) -0.5107(4) -0.19766(10) 0.0517(12) Uani 1 1 d . . .
H16A H -0.1868 -0.5143 -0.2184 0.062 Uiso 1 1 calc R . .
C17 C -0.0629(2) -0.5608(4) -0.19725(9) 0.0372(10) Uani 1 1 d . . .
C18 C 0.0033(2) -0.5545(4) -0.16519(9) 0.0313(9) Uani 1 1 d . . .
C19 C -0.0559(2) -0.6218(4) -0.23027(9) 0.0394(10) Uani 1 1 d . . .
C20 C 0.0376(2) -0.6408(4) -0.22425(9) 0.0375(10) Uani 1 1 d . . .
C21 C 0.0646(3) -0.6693(5) -0.25220(10) 0.0587(14) Uani 1 1 d . . .
H21A H 0.0250 -0.6778 -0.2750 0.070 Uiso 1 1 calc R . .
C22 C 0.1493(3) -0.6852(5) -0.24669(10) 0.0649(15) Uani 1 1 d . . .
H22A H 0.1657 -0.7051 -0.2657 0.078 Uiso 1 1 calc R . .
C23 C 0.2092(3) -0.6716(4) -0.21325(10) 0.0519(12) Uani 1 1 d . . .
H23A H 0.2659 -0.6798 -0.2098 0.062 Uiso 1 1 calc R . .
C24 C 0.1852(2) -0.6458(4) -0.18480(9) 0.0359(10) Uani 1 1 d . . .
C25 C 0.0993(2) -0.6323(4) -0.19108(9) 0.0340(9) Uani 1 1 d . . .
C26 C -0.1018(3) -0.7500(5) -0.23751(11) 0.0625(14) Uani 1 1 d . . .
H26A H -0.0760 -0.8054 -0.2178 0.094 Uiso 1 1 calc R . .
H26B H -0.0980 -0.7865 -0.2586 0.094 Uiso 1 1 calc R . .
H26C H -0.1599 -0.7379 -0.2406 0.094 Uiso 1 1 calc R . .
C27 C -0.0959(2) -0.5346(5) -0.26284(10) 0.0551(13) Uani 1 1 d . . .
H27A H -0.0661 -0.4559 -0.2588 0.083 Uiso 1 1 calc R . .
H27B H -0.1539 -0.5197 -0.2662 0.083 Uiso 1 1 calc R . .
H27C H -0.0922 -0.5742 -0.2836 0.083 Uiso 1 1 calc R . .
C28 C 0.2666(2) -0.7631(4) -0.11570(10) 0.0395(10) Uani 1 1 d . . .
C29 C 0.2371(2) -0.8767(5) -0.13165(11) 0.0513(12) Uani 1 1 d . . .
H29A H 0.2089 -0.8798 -0.1560 0.062 Uiso 1 1 calc R . .
C30 C 0.2489(3) -0.9867(5) -0.11201(13) 0.0631(14) Uani 1 1 d . . .
H30A H 0.2285 -1.0628 -0.1232 0.076 Uiso 1 1 calc R . .
C31 C 0.2902(3) -0.9833(5) -0.07631(14) 0.0696(15) Uani 1 1 d . . .
H31A H 0.2979 -1.0569 -0.0631 0.083 Uiso 1 1 calc R . .
C32 C 0.3205(4) -0.8707(6) -0.05984(13) 0.0830(17) Uani 1 1 d . . .
H32A H 0.3491 -0.8686 -0.0355 0.100 Uiso 1 1 calc R . .
C33 C 0.3087(3) -0.7607(5) -0.07934(11) 0.0600(13) Uani 1 1 d . . .
H33A H 0.3291 -0.6849 -0.0680 0.072 Uiso 1 1 calc R . .
C34 C 0.3592(2) -0.5960(4) -0.14471(9) 0.0337(9) Uani 1 1 d . . .
C35 C 0.3826(2) -0.4766(4) -0.15086(10) 0.0448(11) Uani 1 1 d . . .
H35A H 0.3468 -0.4091 -0.1522 0.054 Uiso 1 1 calc R . .
C36 C 0.4592(2) -0.4557(5) -0.15518(10) 0.0511(12) Uani 1 1 d . . .
H36A H 0.4740 -0.3752 -0.1598 0.061 Uiso 1 1 calc R . .
C37 C 0.5126(2) -0.5557(5) -0.15244(10) 0.0539(13) Uani 1 1 d . . .
H37A H 0.5643 -0.5419 -0.1548 0.065 Uiso 1 1 calc R . .
C38 C 0.4909(2) -0.6754(5) -0.14623(11) 0.0550(13) Uani 1 1 d . . .
H38A H 0.5275 -0.7421 -0.1445 0.066 Uiso 1 1 calc R . .
C39 C 0.4139(2) -0.6965(4) -0.14249(10) 0.0482(11) Uani 1 1 d . . .
H39A H 0.3988 -0.7776 -0.1385 0.058 Uiso 1 1 calc R . .
Co2 Co 0.70891(3) -1.15003(5) -0.119395(12) 0.03272(14) Uani 1 1 d . . .
Cl3 Cl 0.65207(6) -1.28295(11) -0.16472(3) 0.0504(3) Uani 1 1 d . . .
Cl4 Cl 0.81805(7) -1.22259(14) -0.07541(3) 0.0687(4) Uani 1 1 d . . .
P3 P 0.59792(6) -1.11048(10) -0.09780(2) 0.0319(2) Uani 1 1 d . . .
P4 P 0.75423(6) -0.96853(11) -0.14262(2) 0.0337(2) Uani 1 1 d . . .
O2 O 0.57776(13) -0.9791(3) -0.16222(6) 0.0357(7) Uani 1 1 d . . .
C40 C 0.7641(2) -0.8212(4) -0.11865(10) 0.0351(10) Uani 1 1 d . . .
C41 C 0.8047(3) -0.8227(5) -0.08237(11) 0.0625(13) Uani 1 1 d . . .
H41A H 0.8241 -0.8985 -0.0709 0.075 Uiso 1 1 calc R . .
C42 C 0.8167(3) -0.7130(6) -0.06303(13) 0.0763(16) Uani 1 1 d . . .
H42A H 0.8442 -0.7154 -0.0386 0.092 Uiso 1 1 calc R . .
C43 C 0.7883(3) -0.6001(5) -0.07964(14) 0.0662(14) Uani 1 1 d . . .
H43A H 0.7971 -0.5263 -0.0664 0.079 Uiso 1 1 calc R . .
C44 C 0.7474(3) -0.5964(5) -0.11529(14) 0.0638(14) Uani 1 1 d . . .
H44A H 0.7279 -0.5202 -0.1266 0.077 Uiso 1 1 calc R . .
C45 C 0.7348(3) -0.7074(4) -0.13492(11) 0.0506(11) Uani 1 1 d . . .
H45A H 0.7062 -0.7048 -0.1593 0.061 Uiso 1 1 calc R . .
C46 C 0.8559(2) -0.9881(4) -0.14774(9) 0.0340(9) Uani 1 1 d . . .
C47 C 0.9107(2) -0.8894(4) -0.14502(10) 0.0461(11) Uani 1 1 d . . .
H47A H 0.8956 -0.8080 -0.1413 0.055 Uiso 1 1 calc R . .
C48 C 0.9888(2) -0.9119(5) -0.14785(10) 0.0517(12) Uani 1 1 d . . .
H48A H 1.0263 -0.8457 -0.1453 0.062 Uiso 1 1 calc R . .
C49 C 1.0104(2) -1.0303(5) -0.15437(10) 0.0500(12) Uani 1 1 d . . .
H49A H 1.0621 -1.0444 -0.1567 0.060 Uiso 1 1 calc R . .
C50 C 0.9558(2) -1.1294(5) -0.15748(10) 0.0500(12) Uani 1 1 d . . .
H50A H 0.9706 -1.2100 -0.1620 0.060 Uiso 1 1 calc R . .
C51 C 0.8790(2) -1.1089(4) -0.15382(9) 0.0444(11) Uani 1 1 d . . .
H51A H 0.8428 -1.1761 -0.1554 0.053 Uiso 1 1 calc R . .
C52 C 0.6801(2) -0.9392(4) -0.18717(9) 0.0360(10) Uani 1 1 d . . .
C53 C 0.7021(2) -0.9131(4) -0.21633(10) 0.0525(13) Uani 1 1 d . . .
H53A H 0.7585 -0.9043 -0.2136 0.063 Uiso 1 1 calc R . .
C54 C 0.6407(3) -0.9003(5) -0.24929(10) 0.0646(15) Uani 1 1 d . . .
H54A H 0.6558 -0.8809 -0.2686 0.078 Uiso 1 1 calc R . .
C55 C 0.5558(2) -0.9162(5) -0.25412(10) 0.0556(13) Uani 1 1 d . . .
H55A H 0.5152 -0.9077 -0.2767 0.067 Uiso 1 1 calc R . .
C56 C 0.5310(2) -0.9445(4) -0.22559(9) 0.0384(10) Uani 1 1 d . . .
C57 C 0.5938(2) -0.9533(4) -0.19302(9) 0.0339(9) Uani 1 1 d . . .
C58 C 0.4381(2) -0.9643(4) -0.23060(9) 0.0391(10) Uani 1 1 d . . .
C59 C 0.4322(2) -1.0246(4) -0.19724(9) 0.0379(10) Uani 1 1 d . . .
C60 C 0.3574(2) -1.0762(4) -0.19621(10) 0.0483(12) Uani 1 1 d . . .
H60A H 0.3096 -1.0741 -0.2167 0.058 Uiso 1 1 calc R . .
C61 C 0.3512(2) -1.1302(5) -0.16610(11) 0.0541(13) Uani 1 1 d . . .
H61A H 0.2999 -1.1614 -0.1664 0.065 Uiso 1 1 calc R . .
C62 C 0.4213(2) -1.1373(4) -0.13569(10) 0.0434(11) Uani 1 1 d . . .
H62A H 0.4173 -1.1739 -0.1155 0.052 Uiso 1 1 calc R . .
C63 C 0.4983(2) -1.0900(4) -0.13499(9) 0.0325(9) Uani 1 1 d . . .
C64 C 0.5005(2) -1.0319(4) -0.16575(9) 0.0324(9) Uani 1 1 d . . .
C65 C 0.3934(3) -0.8354(4) -0.23695(10) 0.0580(13) Uani 1 1 d . . .
H65A H 0.4195 -0.7821 -0.2168 0.087 Uiso 1 1 calc R . .
H65B H 0.3351 -0.8469 -0.2403 0.087 Uiso 1 1 calc R . .
H65C H 0.3979 -0.7971 -0.2577 0.087 Uiso 1 1 calc R . .
C66 C 0.3969(2) -1.0506(5) -0.26299(9) 0.0590(14) Uani 1 1 d . . .
H66A H 0.4267 -1.1292 -0.2594 0.089 Uiso 1 1 calc R . .
H66B H 0.3991 -1.0105 -0.2839 0.089 Uiso 1 1 calc R . .
H66C H 0.3392 -1.0658 -0.2658 0.089 Uiso 1 1 calc R . .
C67 C 0.5827(2) -1.2403(4) -0.07132(9) 0.0350(9) Uani 1 1 d . . .
C68 C 0.6121(2) -1.3584(4) -0.07553(10) 0.0482(11) Uani 1 1 d . . .
H68A H 0.6353 -1.3710 -0.0929 0.058 Uiso 1 1 calc R . .
C69 C 0.6076(3) -1.4575(5) -0.05429(12) 0.0666(14) Uani 1 1 d . . .
H69A H 0.6275 -1.5365 -0.0575 0.080 Uiso 1 1 calc R . .
C70 C 0.5738(3) -1.4399(5) -0.02839(12) 0.0646(14) Uani 1 1 d . . .
H70A H 0.5720 -1.5064 -0.0137 0.078 Uiso 1 1 calc R . .
C71 C 0.5430(3) -1.3249(5) -0.02428(11) 0.0609(14) Uani 1 1 d . . .
H71A H 0.5184 -1.3142 -0.0073 0.073 Uiso 1 1 calc R . .
C72 C 0.5478(2) -1.2240(4) -0.04504(10) 0.0488(11) Uani 1 1 d . . .
H72A H 0.5279 -1.1454 -0.0416 0.059 Uiso 1 1 calc R . .
C73 C 0.6089(2) -0.9774(4) -0.06853(9) 0.0369(10) Uani 1 1 d . . .
C74 C 0.5454(3) -0.8921(5) -0.07148(11) 0.0564(13) Uani 1 1 d . . .
H74A H 0.4942 -0.8981 -0.0903 0.068 Uiso 1 1 calc R . .
C75 C 0.5582(3) -0.7978(5) -0.04643(13) 0.0795(17) Uani 1 1 d . . .
H75A H 0.5152 -0.7405 -0.0487 0.095 Uiso 1 1 calc R . .
C76 C 0.6322(3) -0.7869(5) -0.01851(12) 0.0660(14) Uani 1 1 d . . .
H76A H 0.6402 -0.7224 -0.0021 0.079 Uiso 1 1 calc R . .
C77 C 0.6945(3) -0.8726(5) -0.01507(12) 0.0693(15) Uani 1 1 d . . .
H77A H 0.7445 -0.8677 0.0044 0.083 Uiso 1 1 calc R . .
C78 C 0.6848(3) -0.9657(5) -0.03974(10) 0.0568(13) Uani 1 1 d . . .
H78A H 0.7288 -1.0212 -0.0373 0.068 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 0.0292(3) 0.0390(4) 0.0346(3) -0.0042(3) 0.0100(2) -0.0019(3)
Cl1 0.0533(6) 0.0490(8) 0.0511(6) 0.0117(5) 0.0201(5) 0.0040(6)
Cl2 0.0479(7) 0.0985(12) 0.0595(7) -0.0314(7) 0.0033(6) -0.0152(7)
P1 0.0305(5) 0.0401(7) 0.0302(5) -0.0022(5) 0.0100(4) -0.0009(5)
P2 0.0272(5) 0.0383(7) 0.0349(5) -0.0026(5) 0.0087(4) 0.0009(5)
O1 0.0263(13) 0.050(2) 0.0276(13) -0.0032(12) 0.0083(11) 0.0017(12)
C1 0.036(2) 0.041(3) 0.036(2) 0.0000(19) 0.0146(18) 0.002(2)
C2 0.046(2) 0.043(3) 0.044(2) -0.003(2) 0.010(2) -0.006(2)
C3 0.059(3) 0.048(3) 0.057(3) 0.006(2) 0.020(2) -0.005(2)
C4 0.068(3) 0.051(3) 0.048(3) 0.017(2) 0.020(3) 0.005(3)
C5 0.056(3) 0.083(5) 0.046(3) 0.017(3) 0.001(2) -0.004(3)
C6 0.041(2) 0.074(4) 0.052(3) 0.019(3) 0.006(2) -0.011(2)
C7 0.029(2) 0.049(3) 0.031(2) -0.0079(19) 0.0078(17) 0.002(2)
C8 0.059(3) 0.045(3) 0.042(2) -0.005(2) 0.022(2) 0.003(2)
C9 0.073(3) 0.056(4) 0.067(3) -0.008(3) 0.026(3) 0.011(3)
C10 0.066(3) 0.060(4) 0.059(3) -0.024(3) 0.014(3) 0.021(3)
C11 0.055(3) 0.081(4) 0.045(3) -0.011(3) 0.024(2) 0.014(3)
C12 0.049(3) 0.063(4) 0.048(2) -0.005(2) 0.021(2) 0.005(2)
C13 0.031(2) 0.037(3) 0.034(2) 0.0006(18) 0.0117(17) -0.0058(18)
C14 0.036(2) 0.054(3) 0.041(2) -0.001(2) 0.019(2) 0.003(2)
C15 0.029(2) 0.069(4) 0.057(3) -0.005(2) 0.016(2) 0.006(2)
C16 0.033(2) 0.072(4) 0.043(2) -0.006(2) 0.005(2) -0.001(2)
C17 0.0257(19) 0.048(3) 0.035(2) -0.0035(19) 0.0067(17) 0.0000(19)
C18 0.0250(18) 0.036(3) 0.0319(19) 0.0008(18) 0.0085(17) 0.0002(17)
C19 0.027(2) 0.055(3) 0.029(2) -0.002(2) 0.0014(17) -0.003(2)
C20 0.034(2) 0.040(3) 0.034(2) -0.0058(19) 0.0066(18) 0.0013(19)
C21 0.050(3) 0.088(4) 0.032(2) -0.009(2) 0.008(2) 0.010(3)
C22 0.056(3) 0.107(5) 0.034(2) -0.010(3) 0.018(2) 0.017(3)
C23 0.042(2) 0.067(4) 0.050(3) -0.003(2) 0.021(2) 0.009(2)
C24 0.037(2) 0.044(3) 0.0263(19) -0.0054(18) 0.0102(17) 0.0026(19)
C25 0.034(2) 0.038(3) 0.0299(19) -0.0028(18) 0.0106(18) 0.0024(18)
C26 0.060(3) 0.066(4) 0.057(3) -0.020(3) 0.016(2) -0.021(3)
C27 0.044(2) 0.073(4) 0.044(2) 0.011(2) 0.011(2) 0.010(2)
C28 0.036(2) 0.042(3) 0.042(2) -0.002(2) 0.0158(19) 0.004(2)
C29 0.046(3) 0.051(4) 0.053(3) -0.003(2) 0.012(2) -0.004(2)
C30 0.064(3) 0.041(4) 0.085(4) -0.001(3) 0.027(3) -0.009(3)
C31 0.090(4) 0.050(4) 0.075(4) 0.018(3) 0.038(3) 0.005(3)
C32 0.119(5) 0.070(5) 0.050(3) 0.019(3) 0.018(3) 0.005(4)
C33 0.077(3) 0.048(4) 0.045(3) -0.002(2) 0.009(2) -0.004(3)
C34 0.0260(19) 0.039(3) 0.035(2) -0.0011(19) 0.0099(17) 0.0009(18)
C35 0.043(2) 0.043(3) 0.054(3) 0.000(2) 0.024(2) 0.003(2)
C36 0.049(3) 0.047(3) 0.060(3) -0.006(2) 0.024(2) -0.007(2)
C37 0.032(2) 0.079(4) 0.053(3) -0.007(3) 0.018(2) 0.000(3)
C38 0.035(2) 0.061(4) 0.072(3) 0.006(3) 0.023(2) 0.010(2)
C39 0.040(2) 0.044(3) 0.062(3) 0.008(2) 0.019(2) 0.004(2)
Co2 0.0286(3) 0.0372(4) 0.0316(3) 0.0023(2) 0.0099(2) 0.0021(2)
Cl3 0.0548(6) 0.0505(8) 0.0457(6) -0.0126(5) 0.0180(5) -0.0044(6)
Cl4 0.0444(6) 0.0967(12) 0.0544(7) 0.0259(7) 0.0048(5) 0.0191(7)
P3 0.0304(5) 0.0354(7) 0.0295(5) 0.0008(5) 0.0102(4) 0.0030(5)
P4 0.0254(5) 0.0377(7) 0.0354(5) 0.0021(5) 0.0078(4) -0.0012(5)
O2 0.0259(13) 0.053(2) 0.0261(13) -0.0002(12) 0.0068(11) -0.0065(13)
C40 0.0258(19) 0.040(3) 0.042(2) 0.001(2) 0.0144(18) -0.0010(18)
C41 0.075(3) 0.051(4) 0.049(3) -0.001(2) 0.006(3) 0.002(3)
C42 0.099(4) 0.064(4) 0.053(3) -0.015(3) 0.012(3) -0.004(4)
C43 0.056(3) 0.048(4) 0.091(4) -0.028(3) 0.023(3) -0.010(3)
C44 0.062(3) 0.037(4) 0.089(4) 0.007(3) 0.023(3) 0.006(3)
C45 0.053(3) 0.043(3) 0.052(3) 0.003(2) 0.015(2) 0.008(2)
C46 0.0237(19) 0.044(3) 0.031(2) 0.0036(19) 0.0069(17) 0.0004(19)
C47 0.037(2) 0.042(3) 0.061(3) -0.003(2) 0.020(2) -0.005(2)
C48 0.034(2) 0.059(4) 0.062(3) -0.003(3) 0.017(2) -0.013(2)
C49 0.036(2) 0.068(4) 0.051(3) 0.007(2) 0.021(2) 0.009(2)
C50 0.049(3) 0.056(4) 0.051(3) 0.004(2) 0.025(2) 0.011(2)
C51 0.042(2) 0.048(3) 0.044(2) 0.001(2) 0.016(2) -0.002(2)
C52 0.032(2) 0.042(3) 0.032(2) 0.0039(18) 0.0087(18) -0.0011(19)
C53 0.043(2) 0.077(4) 0.040(2) 0.011(2) 0.017(2) -0.008(2)
C54 0.049(3) 0.110(5) 0.034(2) 0.015(3) 0.014(2) -0.009(3)
C55 0.044(3) 0.085(4) 0.032(2) 0.015(2) 0.006(2) 0.001(3)
C56 0.035(2) 0.046(3) 0.031(2) 0.0035(19) 0.0076(18) 0.0012(19)
C57 0.034(2) 0.039(3) 0.0286(19) 0.0025(18) 0.0107(18) 0.0004(18)
C58 0.033(2) 0.050(3) 0.030(2) 0.0056(19) 0.0068(18) 0.005(2)
C59 0.027(2) 0.049(3) 0.035(2) -0.0027(19) 0.0081(18) 0.0058(19)
C60 0.024(2) 0.071(4) 0.044(2) 0.005(2) 0.0042(19) 0.003(2)
C61 0.028(2) 0.079(4) 0.053(3) 0.000(3) 0.013(2) -0.007(2)
C62 0.036(2) 0.051(3) 0.048(2) 0.005(2) 0.021(2) 0.001(2)
C63 0.0270(19) 0.039(3) 0.0316(19) -0.0051(18) 0.0102(17) 0.0036(18)
C64 0.0256(19) 0.038(3) 0.033(2) -0.0012(18) 0.0101(17) 0.0044(18)
C65 0.058(3) 0.064(4) 0.048(3) 0.008(2) 0.014(2) 0.017(3)
C66 0.041(2) 0.092(5) 0.037(2) -0.002(2) 0.005(2) -0.010(3)
C67 0.032(2) 0.038(3) 0.033(2) 0.0010(18) 0.0082(17) 0.0001(19)
C68 0.056(3) 0.046(3) 0.053(3) 0.012(2) 0.032(2) 0.009(2)
C69 0.086(4) 0.042(3) 0.088(4) 0.012(3) 0.050(3) 0.008(3)
C70 0.074(3) 0.057(4) 0.070(3) 0.017(3) 0.036(3) -0.011(3)
C71 0.081(3) 0.063(4) 0.055(3) 0.004(3) 0.044(3) -0.012(3)
C72 0.057(3) 0.047(3) 0.053(3) -0.002(2) 0.031(2) 0.000(2)
C73 0.040(2) 0.039(3) 0.032(2) 0.0019(18) 0.0121(18) 0.004(2)
C74 0.053(3) 0.057(4) 0.045(2) -0.010(2) 0.001(2) 0.015(3)
C75 0.093(4) 0.064(4) 0.075(4) -0.020(3) 0.022(3) 0.026(3)
C76 0.093(4) 0.052(4) 0.048(3) -0.016(3) 0.019(3) 0.000(3)
C77 0.064(3) 0.080(5) 0.049(3) -0.015(3) 0.001(2) -0.007(3)
C78 0.050(3) 0.063(4) 0.048(3) -0.010(2) 0.007(2) 0.007(2)
_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 Cl2 2.2079(14) . ?
Co1 Cl1 2.2403(13) . ?
Co1 P1 2.3882(11) . ?
Co1 P2 2.3955(12) . ?
P1 C1 1.814(4) . ?
P1 C7 1.817(4) . ?
P1 C13 1.827(4) . ?
P2 C34 1.816(3) . ?
P2 C24 1.825(4) . ?
P2 C28 1.826(4) . ?
O1 C25 1.388(4) . ?
O1 C18 1.388(4) . ?
C1 C2 1.377(5) . ?
C1 C6 1.394(5) . ?
C2 C3 1.388(5) . ?
C2 H2A 0.9300 . ?
C3 C4 1.354(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.374(6) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.378(5) . ?
C7 C12 1.394(5) . ?
C8 C9 1.394(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.378(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.365(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.391(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 C18 1.392(4) . ?
C13 C14 1.399(5) . ?
C14 C15 1.379(5) . ?
C14 H14A 0.9300 . ?
C15 C16 1.382(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.406(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.380(4) . ?
C17 C19 1.527(5) . ?
C19 C20 1.535(5) . ?
C19 C26 1.545(6) . ?
C19 C27 1.553(5) . ?
C20 C25 1.378(4) . ?
C20 C21 1.398(5) . ?
C21 C22 1.387(5) . ?
C21 H21A 0.9300 . ?
C22 C23 1.378(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.380(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.398(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.375(6) . ?
C28 C33 1.385(5) . ?
C29 C30 1.387(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.360(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.376(7) . ?
C31 H31A 0.9300 . ?
C32 C33 1.384(6) . ?
C32 H32A 0.9300 . ?
C33 H33A 0.9300 . ?
C34 C35 1.379(5) . ?
C34 C39 1.398(5) . ?
C35 C36 1.394(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.376(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.373(6) . ?
C37 H37A 0.9300 . ?
C38 C39 1.390(5) . ?
C38 H38A 0.9300 . ?
C39 H39A 0.9300 . ?
Co2 Cl4 2.1988(14) . ?
Co2 Cl3 2.2395(12) . ?
Co2 P3 2.3863(11) . ?
Co2 P4 2.3907(12) . ?
P3 C73 1.810(4) . ?
P3 C67 1.821(4) . ?
P3 C63 1.830(4) . ?
P4 C40 1.816(4) . ?
P4 C52 1.817(4) . ?
P4 C46 1.827(3) . ?
O2 C64 1.389(4) . ?
O2 C57 1.395(4) . ?
C40 C41 1.379(5) . ?
C40 C45 1.382(5) . ?
C41 C42 1.377(6) . ?
C41 H41A 0.9300 . ?
C42 C43 1.375(7) . ?
C42 H42A 0.9300 . ?
C43 C44 1.358(6) . ?
C43 H43A 0.9300 . ?
C44 C45 1.394(6) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 C47 1.382(5) . ?
C46 C51 1.390(5) . ?
C47 C48 1.394(5) . ?
C47 H47A 0.9300 . ?
C48 C49 1.363(6) . ?
C48 H48A 0.9300 . ?
C49 C50 1.380(6) . ?
C49 H49A 0.9300 . ?
C50 C51 1.385(5) . ?
C50 H50A 0.9300 . ?
C51 H51A 0.9300 . ?
C52 C53 1.388(4) . ?
C52 C57 1.409(4) . ?
C53 C54 1.373(5) . ?
C53 H53A 0.9300 . ?
C54 C55 1.397(5) . ?
C54 H54A 0.9300 . ?
C55 C56 1.396(5) . ?
C55 H55A 0.9300 . ?
C56 C57 1.369(4) . ?
C56 C58 1.536(5) . ?
C58 C59 1.528(5) . ?
C58 C65 1.542(5) . ?
C58 C66 1.545(5) . ?
C59 C64 1.384(4) . ?
C59 C60 1.401(5) . ?
C60 C61 1.383(5) . ?
C60 H60A 0.9300 . ?
C61 C62 1.373(5) . ?
C61 H61A 0.9300 . ?
C62 C63 1.395(5) . ?
C62 H62A 0.9300 . ?
C63 C64 1.401(5) . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.385(5) . ?
C67 C72 1.401(5) . ?
C68 C69 1.378(6) . ?
C68 H68A 0.9300 . ?
C69 C70 1.378(5) . ?
C69 H69A 0.9300 . ?
C70 C71 1.363(6) . ?
C70 H70A 0.9300 . ?
C71 C72 1.382(6) . ?
C71 H71A 0.9300 . ?
C72 H72A 0.9300 . ?
C73 C74 1.382(5) . ?
C73 C78 1.399(5) . ?
C74 C75 1.386(6) . ?
C74 H74A 0.9300 . ?
C75 C76 1.361(6) . ?
C75 H75A 0.9300 . ?
C76 C77 1.366(6) . ?
C76 H76A 0.9300 . ?
C77 C78 1.372(6) . ?
C77 H77A 0.9300 . ?
C78 H78A 0.9300 . ?
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
Cl2 Co1 Cl1 117.41(6) . . ?
Cl2 Co1 P1 108.21(5) . . ?
Cl1 Co1 P1 103.54(4) . . ?
Cl2 Co1 P2 107.98(5) . . ?
Cl1 Co1 P2 106.52(4) . . ?
P1 Co1 P2 113.33(4) . . ?
C1 P1 C7 102.78(18) . . ?
C1 P1 C13 106.64(18) . . ?
C7 P1 C13 105.20(17) . . ?
C1 P1 Co1 117.17(12) . . ?
C7 P1 Co1 112.95(13) . . ?
C13 P1 Co1 111.09(11) . . ?
C34 P2 C24 104.00(16) . . ?
C34 P2 C28 104.99(17) . . ?
C24 P2 C28 105.97(19) . . ?
C34 P2 Co1 113.92(14) . . ?
C24 P2 Co1 109.65(13) . . ?
C28 P2 Co1 117.23(12) . . ?
C25 O1 C18 118.3(3) . . ?
C2 C1 C6 118.4(4) . . ?
C2 C1 P1 123.3(3) . . ?
C6 C1 P1 118.1(3) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.3(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 H6A 119.9 . . ?
C1 C6 H6A 119.9 . . ?
C8 C7 C12 118.8(4) . . ?
C8 C7 P1 118.8(3) . . ?
C12 C7 P1 122.4(3) . . ?
C7 C8 C9 121.2(4) . . ?
C7 C8 H8A 119.4 . . ?
C9 C8 H8A 119.4 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9A 120.5 . . ?
C8 C9 H9A 120.5 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 120.3(4) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C11 C12 C7 119.9(4) . . ?
C11 C12 H12A 120.0 . . ?
C7 C12 H12A 120.0 . . ?
C18 C13 C14 117.5(3) . . ?
C18 C13 P1 118.3(3) . . ?
C14 C13 P1 123.9(3) . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C14 C15 C16 121.6(4) . . ?
C14 C15 H15A 119.2 . . ?
C16 C15 H15A 119.2 . . ?
C15 C16 C17 121.0(4) . . ?
C15 C16 H16A 119.5 . . ?
C17 C16 H16A 119.5 . . ?
C18 C17 C16 115.7(3) . . ?
C18 C17 C19 123.3(3) . . ?
C16 C17 C19 121.0(3) . . ?
C17 C18 O1 121.0(3) . . ?
C17 C18 C13 124.8(3) . . ?
O1 C18 C13 114.2(3) . . ?
C17 C19 C20 108.6(3) . . ?
C17 C19 C26 110.3(3) . . ?
C20 C19 C26 109.9(4) . . ?
C17 C19 C27 109.9(3) . . ?
C20 C19 C27 109.0(3) . . ?
C26 C19 C27 109.1(3) . . ?
C25 C20 C21 116.4(3) . . ?
C25 C20 C19 122.0(3) . . ?
C21 C20 C19 121.6(3) . . ?
C22 C21 C20 121.4(4) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22A 119.9 . . ?
C21 C22 H22A 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C23 C24 C25 118.2(3) . . ?
C23 C24 P2 124.6(3) . . ?
C25 C24 P2 117.0(2) . . ?
C20 C25 O1 122.2(3) . . ?
C20 C25 C24 123.5(3) . . ?
O1 C25 C24 114.3(3) . . ?
C19 C26 H26A 109.5 . . ?
C19 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C19 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27A 109.5 . . ?
C19 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C19 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.5(4) . . ?
C29 C28 P2 123.9(3) . . ?
C33 C28 P2 117.5(3) . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29A 119.4 . . ?
C30 C29 H29A 119.4 . . ?
C31 C30 C29 119.9(5) . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C30 C31 C32 119.9(5) . . ?
C30 C31 H31A 120.1 . . ?
C32 C31 H31A 120.1 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32A 119.8 . . ?
C33 C32 H32A 119.8 . . ?
C32 C33 C28 120.2(5) . . ?
C32 C33 H33A 119.9 . . ?
C28 C33 H33A 119.9 . . ?
C35 C34 C39 119.1(3) . . ?
C35 C34 P2 118.1(3) . . ?
C39 C34 P2 122.9(3) . . ?
C34 C35 C36 120.8(4) . . ?
C34 C35 H35A 119.6 . . ?
C36 C35 H35A 119.6 . . ?
C37 C36 C35 119.2(4) . . ?
C37 C36 H36A 120.4 . . ?
C35 C36 H36A 120.4 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C37 C38 C39 119.7(4) . . ?
C37 C38 H38A 120.1 . . ?
C39 C38 H38A 120.1 . . ?
C38 C39 C34 120.1(4) . . ?
C38 C39 H39A 119.9 . . ?
C34 C39 H39A 119.9 . . ?
Cl4 Co2 Cl3 115.60(6) . . ?
Cl4 Co2 P3 108.39(4) . . ?
Cl3 Co2 P3 104.16(4) . . ?
Cl4 Co2 P4 107.61(5) . . ?
Cl3 Co2 P4 107.00(4) . . ?
P3 Co2 P4 114.30(4) . . ?
C73 P3 C67 102.12(17) . . ?
C73 P3 C63 107.00(17) . . ?
C67 P3 C63 106.70(17) . . ?
C73 P3 Co2 117.88(12) . . ?
C67 P3 Co2 112.39(13) . . ?
C63 P3 Co2 109.95(11) . . ?
C40 P4 C52 106.25(18) . . ?
C40 P4 C46 104.39(17) . . ?
C52 P4 C46 104.82(16) . . ?
C40 P4 Co2 117.78(12) . . ?
C52 P4 Co2 108.69(13) . . ?
C46 P4 Co2 113.91(14) . . ?
C64 O2 C57 118.0(3) . . ?
C41 C40 C45 118.3(4) . . ?
C41 C40 P4 118.3(3) . . ?
C45 C40 P4 123.5(3) . . ?
C42 C41 C40 120.7(5) . . ?
C42 C41 H41A 119.6 . . ?
C40 C41 H41A 119.6 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42A 119.8 . . ?
C41 C42 H42A 119.8 . . ?
C44 C43 C42 120.0(5) . . ?
C44 C43 H43A 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C43 C44 C45 119.7(5) . . ?
C43 C44 H44A 120.1 . . ?
C45 C44 H44A 120.1 . . ?
C40 C45 C44 120.9(4) . . ?
C40 C45 H45A 119.5 . . ?
C44 C45 H45A 119.5 . . ?
C47 C46 C51 119.3(3) . . ?
C47 C46 P4 123.0(3) . . ?
C51 C46 P4 117.7(3) . . ?
C46 C47 C48 120.0(4) . . ?
C46 C47 H47A 120.0 . . ?
C48 C47 H47A 120.0 . . ?
C49 C48 C47 120.4(4) . . ?
C49 C48 H48A 119.8 . . ?
C47 C48 H48A 119.8 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 C51 120.1(4) . . ?
C49 C50 H50A 119.9 . . ?
C51 C50 H50A 119.9 . . ?
C50 C51 C46 120.1(4) . . ?
C50 C51 H51A 120.0 . . ?
C46 C51 H51A 120.0 . . ?
C53 C52 C57 117.5(3) . . ?
C53 C52 P4 125.0(3) . . ?
C57 C52 P4 117.3(3) . . ?
C54 C53 C52 120.0(4) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C53 C54 C55 120.8(4) . . ?
C53 C54 H54A 119.6 . . ?
C55 C54 H54A 119.6 . . ?
C56 C55 C54 121.0(4) . . ?
C56 C55 H55A 119.5 . . ?
C54 C55 H55A 119.5 . . ?
C57 C56 C55 116.5(3) . . ?
C57 C56 C58 121.9(3) . . ?
C55 C56 C58 121.6(3) . . ?
C56 C57 O2 122.5(3) . . ?
C56 C57 C52 124.1(3) . . ?
O2 C57 C52 113.4(3) . . ?
C59 C58 C56 109.4(3) . . ?
C59 C58 C65 109.5(3) . . ?
C56 C58 C65 108.9(4) . . ?
C59 C58 C66 110.2(3) . . ?
C56 C58 C66 109.0(3) . . ?
C65 C58 C66 109.8(3) . . ?
C64 C59 C60 115.0(3) . . ?
C64 C59 C58 122.4(3) . . ?
C60 C59 C58 122.6(3) . . ?
C61 C60 C59 123.1(4) . . ?
C61 C60 H60A 118.5 . . ?
C59 C60 H60A 118.5 . . ?
C62 C61 C60 119.7(4) . . ?
C62 C61 H61A 120.2 . . ?
C60 C61 H61A 120.2 . . ?
C61 C62 C63 120.4(4) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C62 C63 C64 117.7(3) . . ?
C62 C63 P3 124.1(3) . . ?
C64 C63 P3 118.0(3) . . ?
C59 C64 O2 121.5(3) . . ?
C59 C64 C63 124.1(3) . . ?
O2 C64 C63 114.4(3) . . ?
C58 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C58 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C66 H66A 109.5 . . ?
C58 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C58 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 118.4(4) . . ?
C68 C67 P3 118.6(3) . . ?
C72 C67 P3 122.8(3) . . ?
C69 C68 C67 120.8(4) . . ?
C69 C68 H68A 119.6 . . ?
C67 C68 H68A 119.6 . . ?
C70 C69 C68 120.1(5) . . ?
C70 C69 H69A 119.9 . . ?
C68 C69 H69A 119.9 . . ?
C71 C70 C69 119.9(4) . . ?
C71 C70 H70A 120.0 . . ?
C69 C70 H70A 120.0 . . ?
C70 C71 C72 120.8(4) . . ?
C70 C71 H71A 119.6 . . ?
C72 C71 H71A 119.6 . . ?
C71 C72 C67 119.9(4) . . ?
C71 C72 H72A 120.0 . . ?
C67 C72 H72A 120.0 . . ?
C74 C73 C78 118.2(4) . . ?
C74 C73 P3 124.2(3) . . ?
C78 C73 P3 117.5(3) . . ?
C73 C74 C75 119.9(4) . . ?
C73 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C76 C75 C74 121.5(5) . . ?
C76 C75 H75A 119.2 . . ?
C74 C75 H75A 119.2 . . ?
C75 C76 C77 118.8(5) . . ?
C75 C76 H76A 120.6 . . ?
C77 C76 H76A 120.6 . . ?
C76 C77 C78 121.3(4) . . ?
C76 C77 H77A 119.3 . . ?
C78 C77 H77A 119.3 . . ?
C77 C78 C73 120.2(4) . . ?
C77 C78 H78A 119.9 . . ?
C73 C78 H78A 119.9 . . ?
_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.403
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
#=========================END