# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Andrea Dei'
_publ_contact_author_address     
;
Department of Chemistry
University of Florence
Via della Lastruccia 3
Sesto Fiorentino (Fi)
50019
ITALY
;

_publ_contact_author_email       ANDREA.DEI@UNIFI.IT

_publ_section_title              
;
Unprecedented Optically Induced Long-Lived
Intramolecular Electron Transfer In Cobalt-Dioxolene Complexes
;
_publ_requested_category         FM
loop_
_publ_author_name
'Andrea Dei'
'Alessandra Beni'
'Mario Rizzitano'
'Lorenzo Sorace'

data_raccolta2
_database_code_depnum_ccdc_archive 'CCDC 638171'

_audit_creation_date             2007-03-26T10:25:58-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         
;
4(C34 H42 Co N4 O2 +),4(F6 P-),5(C2 H6 O)
;
_chemical_formula_sum            'C146.0 H198.0 Co4 F24 N16 O13.00 P4'
_chemical_formula_weight         3200.8

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.944(4)
_cell_length_b                   16.805(5)
_cell_length_c                   17.746(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.17(3)
_cell_angle_gamma                90
_cell_volume                     3800(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9697
_cell_measurement_theta_min      4.22
_cell_measurement_theta_max      21.97

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.13
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1674

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_T_max  0.928

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega-2 theta scan'
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.1258
_diffrn_reflns_number            9697
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         21.97
_diffrn_reflns_theta_full        21.97
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_reflns_number_total             4414
_reflns_number_gt                2401
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.pre23_10 beta (release 21.06.2004 CrysAlis171 .NET)
(compiled Jun 21 2004,12:00:08)
;
_computing_structure_solution    
; SIR-2002 (M.C.Burla, M. Camalli, B. Carrozzini, G.L. Cascarano,
C. Giacovazzo, G. Polidori, R. Spagna, 2002)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 2.1c (K. Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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.
An ethanol solvent molecule with fractional occupation was found to be
disordered over two symmetry related positions. One of the two sites of
the asymmetric unit of this solvent molecule was assigned to an oxygen atom,
with an occupancy factor which is twice as small as that of the Carbon site.

;
__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^)+(0.1315P)^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         4414
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1352
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2384
_refine_ls_wR_factor_gt          0.1906
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0.75558(8) 0.13140(5) 0.35133(6) 0.0352(4) Uani 1 1 d . . .
O3 O 0.8759(4) 0.1730(3) 0.3215(3) 0.0398(14) Uani 1 1 d . . .
O4 O 0.7928(4) 0.1888(3) 0.4432(3) 0.0330(13) Uani 1 1 d . . .
N1 N 0.8290(6) 0.0391(4) 0.3992(4) 0.049(2) Uani 1 1 d . . .
N2 N 0.6556(5) 0.2216(3) 0.3159(3) 0.0380(17) Uani 1 1 d . . .
N3 N 0.7107(5) 0.0610(3) 0.2585(4) 0.0335(16) Uani 1 1 d . . .
N4 N 0.6328(5) 0.0890(3) 0.3889(4) 0.0395(17) Uani 1 1 d . . .
C1 C 0.7725(7) -0.0031(4) 0.4412(4) 0.043(2) Uani 1 1 d . . .
C2 C 0.8125(10) -0.0755(5) 0.4760(5) 0.067(3) Uani 1 1 d . . .
H2 H 0.7734 -0.1054 0.5067 0.080 Uiso 1 1 calc R . .
C3 C 0.9095(11) -0.1012(6) 0.4641(6) 0.075(3) Uani 1 1 d . . .
H3 H 0.9357 -0.1511 0.4842 0.090 Uiso 1 1 calc R . .
C4 C 0.9682(9) -0.0560(7) 0.4238(6) 0.077(3) Uani 1 1 d . . .
H4 H 1.0370 -0.0727 0.4194 0.093 Uiso 1 1 calc R . .
C5 C 0.9286(8) 0.0140(5) 0.3894(5) 0.065(3) Uani 1 1 d . . .
H5 H 0.9684 0.0444 0.3597 0.078 Uiso 1 1 calc R . .
C6 C 0.5815(7) 0.2258(4) 0.3595(5) 0.044(2) Uani 1 1 d . . .
C7 C 0.5122(8) 0.2869(5) 0.3533(5) 0.059(3) Uani 1 1 d . . .
H7 H 0.4587 0.2882 0.3837 0.071 Uiso 1 1 calc R . .
C8 C 0.5207(9) 0.3479(5) 0.3015(6) 0.063(3) Uani 1 1 d . . .
H8 H 0.4742 0.3921 0.2971 0.076 Uiso 1 1 calc R . .
C9 C 0.5945(9) 0.3435(5) 0.2585(5) 0.062(3) Uani 1 1 d . . .
H9 H 0.6008 0.3851 0.2234 0.075 Uiso 1 1 calc R . .
C10 C 0.6628(7) 0.2792(5) 0.2637(5) 0.046(2) Uani 1 1 d . . .
C11 C 0.7383(8) 0.2734(5) 0.2112(5) 0.066(3) Uani 1 1 d . . .
H11A H 0.8099 0.2769 0.2403 0.098 Uiso 1 1 calc R . .
H11B H 0.7263 0.3170 0.1740 0.098 Uiso 1 1 calc R . .
H11C H 0.7291 0.2223 0.1841 0.098 Uiso 1 1 calc R . .
C12 C 0.6234(6) 0.0216(4) 0.2655(4) 0.036(2) Uani 1 1 d . . .
C13 C 0.5806(8) -0.0394(5) 0.2156(5) 0.055(3) Uani 1 1 d . . .
H13 H 0.5177 -0.0657 0.2217 0.066 Uiso 1 1 calc R . .
C14 C 0.6339(8) -0.0598(5) 0.1568(5) 0.050(2) Uani 1 1 d . . .
H14 H 0.6082 -0.1009 0.1217 0.060 Uiso 1 1 calc R . .
C15 C 0.7225(8) -0.0201(5) 0.1504(4) 0.048(2) Uani 1 1 d . . .
H15 H 0.7592 -0.0334 0.1103 0.057 Uiso 1 1 calc R . .
C16 C 0.7608(6) 0.0399(5) 0.2015(5) 0.037(2) Uani 1 1 d . . .
C17 C 0.8622(8) 0.0772(6) 0.1885(5) 0.077(3) Uani 1 1 d . . .
H17A H 0.8580 0.1351 0.1937 0.116 Uiso 1 1 calc R . .
H17B H 0.8742 0.0640 0.1370 0.116 Uiso 1 1 calc R . .
H17C H 0.9205 0.0568 0.2265 0.116 Uiso 1 1 calc R . .
C18 C 0.6694(7) 0.0340(5) 0.4538(5) 0.048(2) Uani 1 1 d . . .
H18A H 0.6163 -0.0081 0.4558 0.058 Uiso 1 1 calc R . .
H18B H 0.6800 0.0636 0.5028 0.058 Uiso 1 1 calc R . .
C19 C 0.5629(7) 0.0503(5) 0.3242(5) 0.050(2) Uani 1 1 d . . .
H19A H 0.5089 0.0888 0.3004 0.060 Uiso 1 1 calc R . .
H19B H 0.5265 0.0049 0.3435 0.060 Uiso 1 1 calc R . .
C20 C 0.5800(7) 0.1609(4) 0.4161(5) 0.050(2) Uani 1 1 d . . .
H20A H 0.5067 0.1479 0.4206 0.060 Uiso 1 1 calc R . .
H20B H 0.6178 0.1778 0.4670 0.060 Uiso 1 1 calc R . .
C21 C 0.8816(6) 0.2294(4) 0.4427(4) 0.0307(19) Uani 1 1 d . . .
C22 C 0.9277(7) 0.2188(4) 0.3774(5) 0.041(2) Uani 1 1 d . . .
C23 C 1.0243(7) 0.2542(4) 0.3726(5) 0.044(2) Uani 1 1 d . . .
H23 H 1.0547 0.2450 0.3285 0.052 Uiso 1 1 calc R . .
C24 C 1.0762(7) 0.3019(4) 0.4299(5) 0.040(2) Uani 1 1 d . . .
C25 C 1.0274(7) 0.3151(4) 0.4935(5) 0.043(2) Uani 1 1 d . . .
H25 H 1.0617 0.3490 0.5331 0.052 Uiso 1 1 calc R . .
C26 C 0.9292(7) 0.2807(4) 0.5025(4) 0.043(2) Uani 1 1 d . . .
C27 C 1.1818(7) 0.3428(5) 0.4283(5) 0.049(2) Uani 1 1 d . . .
C28 C 1.2153(8) 0.3289(5) 0.3508(5) 0.067(3) Uani 1 1 d . . .
H28A H 1.1612 0.3497 0.3098 0.101 Uiso 1 1 calc R . .
H28B H 1.2243 0.2717 0.3432 0.101 Uiso 1 1 calc R . .
H28C H 1.2818 0.3564 0.3498 0.101 Uiso 1 1 calc R . .
C29 C 1.2637(9) 0.3055(6) 0.4897(6) 0.090(4) Uani 1 1 d . . .
H29A H 1.3322 0.3299 0.4886 0.136 Uiso 1 1 calc R . .
H29B H 1.2677 0.2482 0.4801 0.136 Uiso 1 1 calc R . .
H29C H 1.2443 0.3141 0.5400 0.136 Uiso 1 1 calc R . .
C30 C 1.1754(8) 0.4318(5) 0.4406(6) 0.074(3) Uani 1 1 d . . .
H30A H 1.1478 0.4420 0.4877 0.111 Uiso 1 1 calc R . .
H30B H 1.1288 0.4558 0.3970 0.111 Uiso 1 1 calc R . .
H30C H 1.2456 0.4551 0.4451 0.111 Uiso 1 1 calc R . .
C31 C 0.8761(6) 0.3001(5) 0.5713(5) 0.044(2) Uani 1 1 d . . .
C32 C 0.9417(7) 0.3545(5) 0.6294(5) 0.059(3) Uani 1 1 d . . .
H32A H 0.9514 0.4058 0.6054 0.089 Uiso 1 1 calc R . .
H32B H 1.0103 0.3299 0.6474 0.089 Uiso 1 1 calc R . .
H32C H 0.9056 0.3628 0.6729 0.089 Uiso 1 1 calc R . .
C33 C 0.8534(7) 0.2230(5) 0.6133(5) 0.052(2) Uani 1 1 d . . .
H33A H 0.8167 0.2364 0.6554 0.078 Uiso 1 1 calc R . .
H33B H 0.9197 0.1963 0.6338 0.078 Uiso 1 1 calc R . .
H33C H 0.8094 0.1875 0.5773 0.078 Uiso 1 1 calc R . .
C34 C 0.7760(7) 0.3420(5) 0.5429(5) 0.051(2) Uani 1 1 d . . .
H34A H 0.7436 0.3580 0.5864 0.076 Uiso 1 1 calc R . .
H34B H 0.7284 0.3063 0.5095 0.076 Uiso 1 1 calc R . .
H34C H 0.7899 0.3893 0.5140 0.076 Uiso 1 1 calc R . .
P1 P 1.2409(3) 0.04320(16) 0.30129(17) 0.0724(9) Uani 1 1 d . . .
F1 F 1.2260(10) -0.0314(5) 0.3485(6) 0.209(5) Uani 1 1 d . . .
F2 F 1.3301(5) 0.0017(4) 0.2641(4) 0.120(3) Uani 1 1 d . . .
F3 F 1.2604(13) 0.1172(4) 0.2619(8) 0.282(9) Uani 1 1 d . . .
F4 F 1.1578(6) 0.0904(5) 0.3381(4) 0.136(3) Uani 1 1 d . . .
F5 F 1.1560(6) 0.0076(6) 0.2380(5) 0.179(4) Uani 1 1 d . . .
F6 F 1.3291(6) 0.0641(6) 0.3738(5) 0.171(4) Uani 1 1 d . . .
C1S C 1.4589(14) -0.2496(11) 0.3702(11) 0.188(9) Uani 1 1 d . . .
H1S1 H 1.5019 -0.2898 0.3503 0.282 Uiso 1 1 calc R . .
H1S2 H 1.3900 -0.2465 0.3369 0.282 Uiso 1 1 calc R . .
H1S3 H 1.4500 -0.2643 0.4221 0.282 Uiso 1 1 calc R . .
C12S C 1.5033(17) -0.1835(11) 0.3719(12) 0.173(7) Uiso 1 1 d . . .
H2SA H 1.5131 -0.1708 0.3191 0.207 Uiso 1 1 calc R . .
H2SB H 1.5741 -0.1891 0.4034 0.207 Uiso 1 1 calc R . .
O1S O 1.4508(8) -0.1126(4) 0.4019(5) 0.122(3) Uani 1 1 d . . .
C2S C 1.0307(13) 0.0292(9) 0.0199(9) 0.050(5) Uiso 0.50 1 d P . .
O2S O 1.054(2) -0.0055(13) 0.0862(14) 0.068(7) Uiso 0.25 1 d P . .

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 0.0392(8) 0.0311(7) 0.0340(7) -0.0017(5) 0.0027(6) 0.0011(6)
O3 0.039(3) 0.039(3) 0.041(3) -0.008(3) 0.005(3) -0.008(3)
O4 0.030(3) 0.036(3) 0.032(3) -0.002(2) 0.003(3) -0.002(3)
N1 0.076(6) 0.034(4) 0.034(4) -0.004(3) 0.004(4) 0.013(4)
N2 0.052(5) 0.028(4) 0.030(4) 0.002(3) -0.004(4) -0.005(4)
N3 0.022(4) 0.029(3) 0.046(4) 0.004(3) -0.003(3) -0.004(3)
N4 0.036(4) 0.033(4) 0.046(4) 0.002(3) -0.002(4) -0.005(4)
C1 0.062(6) 0.032(5) 0.028(5) 0.001(4) -0.006(5) -0.004(5)
C2 0.116(10) 0.037(6) 0.033(5) -0.007(4) -0.025(6) -0.001(6)
C3 0.096(10) 0.043(6) 0.068(8) -0.022(6) -0.035(7) 0.041(7)
C4 0.057(8) 0.093(9) 0.065(8) -0.038(7) -0.034(6) 0.037(8)
C5 0.080(8) 0.051(6) 0.047(6) -0.022(5) -0.032(6) 0.039(6)
C6 0.060(6) 0.033(5) 0.042(5) -0.008(4) 0.014(5) 0.000(5)
C7 0.050(6) 0.053(6) 0.073(7) 0.000(6) 0.007(6) 0.012(6)
C8 0.075(8) 0.045(6) 0.065(7) -0.004(5) 0.001(6) 0.013(6)
C9 0.099(9) 0.044(6) 0.037(5) 0.010(5) -0.006(6) 0.004(6)
C10 0.058(6) 0.045(5) 0.032(5) -0.001(4) -0.001(5) -0.002(5)
C11 0.091(8) 0.053(5) 0.055(6) 0.013(5) 0.017(6) -0.010(6)
C12 0.043(6) 0.029(4) 0.036(5) -0.001(4) 0.003(4) -0.006(4)
C13 0.080(7) 0.038(5) 0.044(5) 0.005(5) 0.002(6) -0.014(5)
C14 0.063(7) 0.034(5) 0.051(6) -0.014(4) 0.007(6) 0.000(5)
C15 0.061(7) 0.050(5) 0.028(5) -0.001(5) -0.005(5) 0.008(5)
C16 0.021(5) 0.048(5) 0.037(5) 0.014(4) -0.009(4) 0.004(4)
C17 0.062(7) 0.103(8) 0.064(7) -0.025(6) 0.003(6) -0.021(7)
C18 0.055(6) 0.040(5) 0.045(5) 0.009(4) -0.005(5) -0.009(5)
C19 0.052(6) 0.044(5) 0.050(5) -0.003(5) -0.002(5) -0.030(5)
C20 0.062(7) 0.041(5) 0.046(5) -0.002(4) 0.007(5) 0.007(5)
C21 0.028(5) 0.030(4) 0.034(5) 0.002(4) 0.006(4) 0.005(4)
C22 0.064(7) 0.020(4) 0.042(5) 0.004(4) 0.014(5) -0.003(5)
C23 0.059(6) 0.032(4) 0.044(5) -0.003(4) 0.022(5) -0.004(5)
C24 0.051(6) 0.029(4) 0.041(5) -0.007(4) 0.013(5) -0.002(5)
C25 0.044(6) 0.028(4) 0.052(6) -0.005(4) -0.006(5) 0.000(5)
C26 0.062(7) 0.023(4) 0.040(5) 0.000(4) -0.001(5) 0.006(5)
C27 0.050(6) 0.049(5) 0.048(6) -0.001(5) 0.008(5) 0.010(5)
C28 0.049(6) 0.069(6) 0.083(7) 0.006(6) 0.009(6) -0.004(6)
C29 0.062(8) 0.094(8) 0.106(9) 0.025(7) -0.010(7) -0.023(7)
C30 0.077(8) 0.051(6) 0.098(8) -0.006(6) 0.023(7) -0.018(6)
C31 0.031(5) 0.043(5) 0.053(5) -0.001(4) -0.003(5) 0.014(5)
C32 0.057(7) 0.060(6) 0.058(6) -0.025(5) 0.006(5) -0.001(5)
C33 0.057(6) 0.056(5) 0.045(5) 0.009(5) 0.012(5) 0.021(5)
C34 0.046(6) 0.055(5) 0.048(5) 0.000(5) 0.002(5) -0.001(5)
P1 0.082(2) 0.0695(19) 0.0686(19) -0.0074(17) 0.0206(19) -0.0003(17)
F1 0.295(14) 0.135(7) 0.209(10) 0.065(7) 0.077(10) -0.006(9)
F2 0.094(5) 0.149(6) 0.124(5) -0.078(5) 0.034(4) -0.010(5)
F3 0.52(2) 0.107(6) 0.305(15) 0.083(8) 0.307(17) 0.068(10)
F4 0.133(7) 0.161(6) 0.118(6) -0.015(5) 0.034(5) 0.068(6)
F5 0.095(6) 0.259(11) 0.174(8) -0.126(8) -0.002(6) -0.019(7)
F6 0.107(7) 0.284(11) 0.121(6) -0.102(7) 0.022(5) -0.024(7)
C1S 0.19(2) 0.164(15) 0.25(2) -0.008(15) 0.130(18) -0.022(15)
O1S 0.179(10) 0.089(5) 0.113(7) 0.009(5) 0.070(7) -0.003(6)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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 O3 1.867(5) . ?
Co1 O4 1.883(5) . ?
Co1 N1 1.936(7) . ?
Co1 N4 1.963(6) . ?
Co1 N2 2.021(6) . ?
Co1 N3 2.028(6) . ?
O3 C22 1.339(9) . ?
O4 C21 1.338(8) . ?
N1 C1 1.335(9) . ?
N1 C5 1.397(11) . ?
N2 C6 1.337(9) . ?
N2 C10 1.354(9) . ?
N3 C12 1.335(9) . ?
N3 C16 1.341(9) . ?
N4 C19 1.480(10) . ?
N4 C18 1.488(9) . ?
N4 C20 1.509(9) . ?
C1 C2 1.419(11) . ?
C1 C18 1.526(11) . ?
C2 C3 1.379(14) . ?
C3 C4 1.363(14) . ?
C4 C5 1.380(13) . ?
C6 C7 1.355(11) . ?
C6 C20 1.485(10) . ?
C7 C8 1.394(12) . ?
C8 C9 1.326(12) . ?
C9 C10 1.387(12) . ?
C10 C11 1.469(11) . ?
C12 C13 1.402(10) . ?
C12 C19 1.490(10) . ?
C13 C14 1.391(11) . ?
C14 C15 1.348(11) . ?
C15 C16 1.387(10) . ?
C16 C17 1.509(11) . ?
C21 C22 1.404(10) . ?
C21 C26 1.421(10) . ?
C22 C23 1.401(11) . ?
C23 C24 1.374(11) . ?
C24 C25 1.406(10) . ?
C24 C27 1.534(12) . ?
C25 C26 1.431(11) . ?
C26 C31 1.538(11) . ?
C27 C29 1.516(13) . ?
C27 C30 1.516(11) . ?
C27 C28 1.531(11) . ?
C31 C34 1.482(11) . ?
C31 C32 1.521(11) . ?
C31 C33 1.548(10) . ?
P1 F3 1.470(7) . ?
P1 F1 1.539(8) . ?
P1 F5 1.546(8) . ?
P1 F4 1.570(7) . ?
P1 F2 1.588(6) . ?
P1 F6 1.601(9) . ?
C1S C12S 1.249(18) . ?
C12S O1S 1.515(17) . ?
C2S O2S 1.30(3) . ?
C2S C2S 1.38(3) 3_755 ?

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
O3 Co1 O4 87.4(2) . . ?
O3 Co1 N1 93.2(3) . . ?
O4 Co1 N1 90.0(2) . . ?
O3 Co1 N4 176.7(3) . . ?
O4 Co1 N4 89.5(2) . . ?
N1 Co1 N4 85.7(3) . . ?
O3 Co1 N2 98.7(2) . . ?
O4 Co1 N2 86.4(2) . . ?
N1 Co1 N2 167.4(3) . . ?
N4 Co1 N2 82.3(3) . . ?
O3 Co1 N3 97.0(2) . . ?
O4 Co1 N3 174.4(2) . . ?
N1 Co1 N3 86.4(2) . . ?
N4 Co1 N3 86.1(3) . . ?
N2 Co1 N3 96.3(2) . . ?
C22 O3 Co1 109.8(5) . . ?
C21 O4 Co1 110.0(4) . . ?
C1 N1 C5 121.2(7) . . ?
C1 N1 Co1 113.3(6) . . ?
C5 N1 Co1 125.4(6) . . ?
C6 N2 C10 120.1(7) . . ?
C6 N2 Co1 110.2(5) . . ?
C10 N2 Co1 129.2(6) . . ?
C12 N3 C16 118.0(6) . . ?
C12 N3 Co1 109.8(5) . . ?
C16 N3 Co1 131.3(5) . . ?
C19 N4 C18 113.3(6) . . ?
C19 N4 C20 110.5(7) . . ?
C18 N4 C20 110.5(6) . . ?
C19 N4 Co1 108.5(5) . . ?
C18 N4 Co1 108.8(5) . . ?
C20 N4 Co1 104.9(4) . . ?
N1 C1 C2 120.3(9) . . ?
N1 C1 C18 116.4(7) . . ?
C2 C1 C18 123.2(8) . . ?
C3 C2 C1 118.3(10) . . ?
C4 C3 C2 120.8(10) . . ?
C3 C4 C5 120.6(10) . . ?
C4 C5 N1 118.7(10) . . ?
N2 C6 C7 121.7(7) . . ?
N2 C6 C20 116.7(7) . . ?
C7 C6 C20 121.6(8) . . ?
C6 C7 C8 118.9(8) . . ?
C9 C8 C7 119.1(9) . . ?
C8 C9 C10 121.4(8) . . ?
N2 C10 C9 118.8(8) . . ?
N2 C10 C11 121.3(8) . . ?
C9 C10 C11 119.8(8) . . ?
N3 C12 C13 123.3(7) . . ?
N3 C12 C19 117.5(7) . . ?
C13 C12 C19 118.8(7) . . ?
C14 C13 C12 117.5(8) . . ?
C15 C14 C13 118.8(8) . . ?
C14 C15 C16 121.0(8) . . ?
N3 C16 C15 121.4(7) . . ?
N3 C16 C17 123.7(8) . . ?
C15 C16 C17 115.0(8) . . ?
N4 C18 C1 107.9(6) . . ?
N4 C19 C12 111.1(7) . . ?
C6 C20 N4 108.1(6) . . ?
O4 C21 C22 115.7(7) . . ?
O4 C21 C26 124.3(7) . . ?
C22 C21 C26 120.1(7) . . ?
O3 C22 C23 122.3(7) . . ?
O3 C22 C21 117.0(7) . . ?
C23 C22 C21 120.7(8) . . ?
C24 C23 C22 121.9(7) . . ?
C23 C24 C25 117.1(7) . . ?
C23 C24 C27 124.6(7) . . ?
C25 C24 C27 118.2(7) . . ?
C24 C25 C26 124.0(7) . . ?
C21 C26 C25 116.0(7) . . ?
C21 C26 C31 121.8(7) . . ?
C25 C26 C31 122.2(7) . . ?
C29 C27 C30 110.7(8) . . ?
C29 C27 C28 108.0(8) . . ?
C30 C27 C28 108.1(7) . . ?
C29 C27 C24 108.3(7) . . ?
C30 C27 C24 111.6(7) . . ?
C28 C27 C24 110.1(7) . . ?
C34 C31 C32 107.1(6) . . ?
C34 C31 C26 108.5(7) . . ?
C32 C31 C26 113.1(7) . . ?
C34 C31 C33 109.4(7) . . ?
C32 C31 C33 107.9(7) . . ?
C26 C31 C33 110.7(6) . . ?
F3 P1 F1 175.2(9) . . ?
F3 P1 F5 98.2(8) . . ?
F1 P1 F5 86.5(6) . . ?
F3 P1 F4 87.6(5) . . ?
F1 P1 F4 91.4(5) . . ?
F5 P1 F4 92.7(5) . . ?
F3 P1 F2 88.6(5) . . ?
F1 P1 F2 92.2(5) . . ?
F5 P1 F2 90.2(4) . . ?
F4 P1 F2 175.5(4) . . ?
F3 P1 F6 92.1(8) . . ?
F1 P1 F6 83.2(6) . . ?
F5 P1 F6 169.5(6) . . ?
F4 P1 F6 89.9(4) . . ?
F2 P1 F6 87.9(4) . . ?
C1S C12S O1S 118.3(17) . . ?
O2S C2S C2S 99.5(18) . 3_755 ?