# Supplementary Material (ESI) for ChemComm
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 182/1362

#####################################################################
#
#  Manuscript-No. 9/03778K
#
#  A low-spin-Co(III) TRis(ortho-Iminosemiquinone Radical) Complex with an
#  S =3/2 Ground State
#
#  C.-N. Verani, S. Gallert, E. Bill, T. Weyhermuller, K. Wieghardt, 
#  and P.Chaudhuri
#
#####################################################################

data_1,CoL3

_audit_creation_method            SHELXL
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_formula_moiety          ?
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C60 H75 Co N3 O3'
_chemical_formula_weight          945.16
_chemical_melting_point           ?
_chemical_compound_source         ?

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'
 'O'  'O'   0.0106   0.0060
 '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

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                    15.0426(12)
_cell_length_b                    13.9533(9)
_cell_length_c                    27.594(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  103.62(2)
_cell_angle_gamma                 90.00
_cell_volume                      5629.0(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used     7842
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        'opaque block'
_exptl_crystal_colour             'dark brown'
_exptl_crystal_size_max           0.66
_exptl_crystal_size_mid           0.59
_exptl_crystal_size_min           0.39
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.115
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2028
_exptl_absorpt_coefficient_mu     0.348
_exptl_absorpt_correction_type    'SADABS, G.M. Sheldrick, 1994'
_exptl_absorpt_correction_T_min   0.7483
_exptl_absorpt_correction_T_max   0.9423

_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        'Siemens SMART CCD-Detector'
_diffrn_measurement_method        '\w, 0.3 deg./frame'
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             53106
_diffrn_reflns_av_R_equivalents   0.0347
_diffrn_reflns_av_sigmaI/netI     0.0418
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -21
_diffrn_reflns_limit_k_max        20
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_limit_l_max        42
_diffrn_reflns_theta_min          1.52
_diffrn_reflns_theta_max          30.00
_reflns_number_total              16129
_reflns_number_observed           12104
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        'Siemens SAINT 5.0'
_computing_cell_refinement        'Siemens SAINT 5.0'
_computing_data_reduction         'Siemens SAINT 5.0'
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     'Siemens ShelXTL 5'
_computing_publication_material   'Siemens ShelXTL 5'

_refine_special_details
;
 Refinement on F^2^ for ALL reflections except for 55 with very negative F^2^
 or flagged by the user for potential systematic errors.  Weighted R-factors
 wR and all goodnesses 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 observed criterion
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+1.2480P] 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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          16074
_refine_ls_number_parameters      622
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0643
_refine_ls_R_factor_obs           0.0415
_refine_ls_wR_factor_all          0.1063
_refine_ls_wR_factor_obs          0.0971
_refine_ls_goodness_of_fit_all    1.018
_refine_ls_goodness_of_fit_obs    1.086
_refine_ls_restrained_S_all       1.024
_refine_ls_restrained_S_obs       1.086
_refine_ls_shift/esd_max          0.001
_refine_ls_shift/esd_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_thermal_displace_type
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_group
Co1 Co 0.351046(12) 0.007610(12) 0.175112(6) 0.01529(5) Uani 1 d . .
O1 O 0.46954(6) 0.03921(7) 0.16940(3) 0.0183(2) Uani 1 d . .
O2 O 0.39072(6) -0.11923(6) 0.19307(3) 0.0186(2) Uani 1 d . .
O3 O 0.23029(6) -0.02567(6) 0.17724(3) 0.0179(2) Uani 1 d . .
N1 N 0.39724(8) 0.03971(8) 0.24481(4) 0.0167(2) Uani 1 d . .
N2 N 0.32914(8) -0.04150(8) 0.10733(4) 0.0193(2) Uani 1 d . .
N3 N 0.29950(8) 0.13174(8) 0.15642(4) 0.0182(2) Uani 1 d . .
C1 C 0.48867(9) 0.05332(9) 0.25587(5) 0.0171(2) Uani 1 d . .
C2 C 0.52653(9) 0.05196(9) 0.21263(5) 0.0174(3) Uani 1 d . .
C3 C 0.62220(9) 0.06454(9) 0.21762(5) 0.0191(3) Uani 1 d . .
C4 C 0.67491(9) 0.07794(10) 0.26527(5) 0.0215(3) Uani 1 d . .
H4 H 0.73878(9) 0.08732(10) 0.26926(5) 0.026 Uiso 1 calc R .
C5 C 0.63952(9) 0.07863(10) 0.30921(5) 0.0208(3) Uani 1 d . .
C6 C 0.54732(9) 0.06585(10) 0.30416(5) 0.0196(3) Uani 1 d . .
H6 H 0.52262(9) 0.06536(10) 0.33283(5) 0.024 Uiso 1 calc R .
C7 C 0.34767(9) 0.03881(9) 0.28267(5) 0.0171(2) Uani 1 d . .
C8 C 0.29717(9) -0.04271(10) 0.28846(5) 0.0204(3) Uani 1 d . .
H8 H 0.29509(9) -0.09599(10) 0.26678(5) 0.024 Uiso 1 calc R .
C9 C 0.25005(10) -0.04534(11) 0.32611(5) 0.0247(3) Uani 1 d . .
H9 H 0.21593(10) -0.10080(11) 0.33022(5) 0.030 Uiso 1 calc R .
C10 C 0.25240(11) 0.03251(12) 0.35781(6) 0.0276(3) Uani 1 d . .
H10 H 0.22063(11) 0.02986(12) 0.38373(6) 0.033 Uiso 1 calc R .
C11 C 0.30106(11) 0.11381(11) 0.35157(6) 0.0279(3) Uani 1 d . .
H11 H 0.30206(11) 0.16728(11) 0.37301(6) 0.033 Uiso 1 calc R .
C12 C 0.34855(10) 0.11765(10) 0.31403(5) 0.0228(3) Uani 1 d . .
H12 H 0.38155(10) 0.17380(10) 0.30970(5) 0.027 Uiso 1 calc R .
C13 C 0.66207(10) 0.05979(11) 0.17142(5) 0.0226(3) Uani 1 d . .
C14 C 0.64444(12) -0.04030(12) 0.14753(6) 0.0317(3) Uani 1 d . .
H14A H 0.6694(7) -0.0431(3) 0.1178(3) 0.048 Uiso 1 calc R .
H14B H 0.57846(12) -0.0525(4) 0.1380(4) 0.048 Uiso 1 calc R .
H14C H 0.6742(7) -0.08894(14) 0.1715(2) 0.048 Uiso 1 calc R .
C15 C 0.61870(11) 0.13739(12) 0.13353(6) 0.0321(3) Uani 1 d . .
H15A H 0.6428(6) 0.1317(6) 0.1036(2) 0.048 Uiso 1 calc R .
H15B H 0.6335(7) 0.20090(12) 0.1484(2) 0.048 Uiso 1 calc R .
H15C H 0.55215(13) 0.1290(5) 0.1245(3) 0.048 Uiso 1 calc R .
C16 C 0.76529(11) 0.07739(14) 0.18485(6) 0.0340(4) Uani 1 d . .
H16A H 0.7883(2) 0.0764(9) 0.15445(8) 0.051 Uiso 1 calc R .
H16B H 0.79562(13) 0.0271(5) 0.2076(4) 0.051 Uiso 1 calc R .
H16C H 0.77811(12) 0.1400(4) 0.2011(4) 0.051 Uiso 1 calc R .
C17 C 0.70765(10) 0.09087(11) 0.35984(5) 0.0246(3) Uani 1 d . .
C18 C 0.76134(11) 0.18470(12) 0.36015(6) 0.0305(3) Uani 1 d . .
H18A H 0.71867(13) 0.23887(14) 0.3543(4) 0.046 Uiso 1 calc R .
H18B H 0.7951(6) 0.1826(4) 0.3338(3) 0.046 Uiso 1 calc R .
H18C H 0.8045(6) 0.1925(4) 0.3926(2) 0.046 Uiso 1 calc R .
C19 C 0.77469(11) 0.00569(12) 0.36828(6) 0.0314(3) Uani 1 d . .
H19A H 0.8063(6) 0.0029(5) 0.3410(2) 0.047 Uiso 1 calc R .
H19B H 0.74076(15) -0.05401(15) 0.3691(5) 0.047 Uiso 1 calc R .
H19C H 0.8197(5) 0.0140(4) 0.4000(2) 0.047 Uiso 1 calc R .
C20 C 0.65946(11) 0.09415(14) 0.40315(6) 0.0352(4) Uani 1 d . .
H20A H 0.6158(6) 0.1475(6) 0.3981(3) 0.053 Uiso 1 calc R .
H20B H 0.70504(14) 0.1033(9) 0.43463(8) 0.053 Uiso 1 calc R .
H20C H 0.6268(7) 0.0338(4) 0.4044(3) 0.053 Uiso 1 calc R .
C21 C 0.36063(9) -0.13138(9) 0.10656(5) 0.0183(3) Uani 1 d . .
C22 C 0.39424(9) -0.17283(9) 0.15502(5) 0.0173(2) Uani 1 d . .
C23 C 0.43202(9) -0.26727(9) 0.15980(5) 0.0183(3) Uani 1 d . .
C24 C 0.43146(9) -0.31543(9) 0.11610(5) 0.0200(3) Uani 1 d . .
H24 H 0.45541(9) -0.37871(9) 0.11854(5) 0.024 Uiso 1 calc R .
C25 C 0.39707(10) -0.27629(10) 0.06715(5) 0.0204(3) Uani 1 d . .
C26 C 0.36201(10) -0.18555(10) 0.06266(5) 0.0208(3) Uani 1 d . .
H26 H 0.33866(10) -0.15851(10) 0.03059(5) 0.025 Uiso 1 calc R .
C27 C 0.30685(10) 0.01287(9) 0.06237(5) 0.0208(3) Uani 1 d . .
C28 C 0.21629(11) 0.03717(11) 0.04080(5) 0.0262(3) Uani 1 d . .
H28 H 0.16856(11) 0.01622(11) 0.05550(5) 0.031 Uiso 1 calc R .
C29 C 0.19637(12) 0.09220(12) -0.00229(6) 0.0340(4) Uani 1 d . .
H29 H 0.13478(12) 0.10959(12) -0.01678(6) 0.041 Uiso 1 calc R .
C30 C 0.26536(13) 0.12210(12) -0.02447(6) 0.0357(4) Uani 1 d . .
H30 H 0.25108(13) 0.15952(12) -0.05405(6) 0.043 Uiso 1 calc R .
C31 C 0.35508(13) 0.09712(11) -0.00325(6) 0.0315(3) Uani 1 d . .
H31 H 0.40237(13) 0.11712(11) -0.01852(6) 0.038 Uiso 1 calc R .
C32 C 0.37661(11) 0.04285(10) 0.04033(5) 0.0259(3) Uani 1 d . .
H32 H 0.43838(11) 0.02637(10) 0.05495(5) 0.031 Uiso 1 calc R .
C33 C 0.47420(9) -0.30788(10) 0.21180(5) 0.0199(3) Uani 1 d . .
C34 C 0.55456(10) -0.24328(10) 0.23760(6) 0.0258(3) Uani 1 d . .
H34A H 0.5322(2) -0.1780(2) 0.2404(4) 0.039 Uiso 1 calc R .
H34B H 0.6009(4) -0.2424(6) 0.2179(2) 0.039 Uiso 1 calc R .
H34C H 0.5817(5) -0.2684(5) 0.2710(2) 0.039 Uiso 1 calc R .
C35 C 0.51104(11) -0.40967(10) 0.20888(5) 0.0254(3) Uani 1 d . .
H35A H 0.4611(2) -0.4517(2) 0.1920(4) 0.038 Uiso 1 calc R .
H35B H 0.5367(7) -0.4337(3) 0.24265(6) 0.038 Uiso 1 calc R .
H35C H 0.5589(5) -0.4086(2) 0.1901(4) 0.038 Uiso 1 calc R .
C36 C 0.40275(11) -0.31232(11) 0.24380(5) 0.0253(3) Uani 1 d . .
H36A H 0.3762(6) -0.2486(2) 0.2453(3) 0.038 Uiso 1 calc R .
H36B H 0.4324(2) -0.3336(8) 0.27759(13) 0.038 Uiso 1 calc R .
H36C H 0.3543(4) -0.3576(6) 0.2288(2) 0.038 Uiso 1 calc R .
C37 C 0.40180(10) -0.33798(10) 0.02189(5) 0.0224(3) Uani 1 d . .
C38 C 0.36860(13) -0.28349(11) -0.02747(6) 0.0342(4) Uani 1 d . .
H38A H 0.4065(6) -0.2263(5) -0.0274(2) 0.051 Uiso 1 calc R .
H38B H 0.3047(3) -0.2643(8) -0.0312(2) 0.051 Uiso 1 calc R .
H38C H 0.3735(8) -0.3251(3) -0.05533(6) 0.051 Uiso 1 calc R .
C39 C 0.34186(12) -0.42747(11) 0.02065(6) 0.0303(3) Uani 1 d . .
H39A H 0.3448(7) -0.4667(4) -0.0084(3) 0.046 Uiso 1 calc R .
H39B H 0.2784(2) -0.40797(11) 0.0184(4) 0.046 Uiso 1 calc R .
H39C H 0.3641(5) -0.4648(4) 0.0512(2) 0.046 Uiso 1 calc R .
C40 C 0.50149(12) -0.36827(12) 0.02537(6) 0.0317(3) Uani 1 d . .
H40A H 0.5399(2) -0.31103(12) 0.0273(5) 0.047 Uiso 1 calc R .
H40B H 0.5048(2) -0.4056(8) -0.0042(2) 0.047 Uiso 1 calc R .
H40C H 0.5233(3) -0.4075(7) 0.0553(3) 0.047 Uiso 1 calc R .
C41 C 0.20732(9) 0.13006(9) 0.14545(5) 0.0186(3) Uani 1 d . .
C42 C 0.17106(9) 0.03911(9) 0.15626(5) 0.0176(3) Uani 1 d . .
C43 C 0.07490(9) 0.02171(10) 0.14228(5) 0.0190(3) Uani 1 d . .
C44 C 0.02046(10) 0.09699(10) 0.12010(5) 0.0223(3) Uani 1 d . .
H44 H -0.04371(10) 0.08668(10) 0.11034(5) 0.027 Uiso 1 calc R .
C45 C 0.05434(10) 0.18933(10) 0.11087(5) 0.0227(3) Uani 1 d . .
C46 C 0.14661(10) 0.20576(10) 0.12425(5) 0.0216(3) Uani 1 d . .
H46 H 0.17019(10) 0.26729(10) 0.11946(5) 0.026 Uiso 1 calc R .
C47 C 0.34960(10) 0.21186(9) 0.14512(5) 0.0201(3) Uani 1 d . .
C48 C 0.41875(10) 0.25132(10) 0.18259(6) 0.0234(3) Uani 1 d . .
H48 H 0.42992(10) 0.22647(10) 0.21553(6) 0.028 Uiso 1 calc R .
C49 C 0.47132(11) 0.32681(10) 0.17193(6) 0.0287(3) Uani 1 d . .
H49 H 0.51835(11) 0.35335(10) 0.19758(6) 0.034 Uiso 1 calc R .
C50 C 0.45529(12) 0.36355(11) 0.12388(7) 0.0320(4) Uani 1 d . .
H50 H 0.49136(12) 0.41503(11) 0.11658(7) 0.038 Uiso 1 calc R .
C51 C 0.38652(12) 0.32481(11) 0.08668(6) 0.0301(3) Uani 1 d . .
H51 H 0.37553(12) 0.35006(11) 0.05383(6) 0.036 Uiso 1 calc R .
C52 C 0.33337(11) 0.24938(10) 0.09685(5) 0.0245(3) Uani 1 d . .
H52 H 0.28618(11) 0.22342(10) 0.07111(5) 0.029 Uiso 1 calc R .
C53 C 0.03756(10) -0.07840(10) 0.14891(5) 0.0215(3) Uani 1 d . .
C54 C 0.07029(11) -0.11386(11) 0.20312(6) 0.0265(3) Uani 1 d . .
H54A H 0.1366(2) -0.1239(8) 0.21085(15) 0.040 Uiso 1 calc R .
H54B H 0.0397(6) -0.1744(4) 0.20707(12) 0.040 Uiso 1 calc R .
H54C H 0.0554(7) -0.0658(4) 0.22588(6) 0.040 Uiso 1 calc R .
C55 C -0.06720(10) -0.07966(12) 0.13642(7) 0.0330(4) Uani 1 d . .
H55A H -0.08915(11) -0.0380(7) 0.1597(3) 0.049 Uiso 1 calc R .
H55B H -0.08864(11) -0.1453(2) 0.1393(4) 0.049 Uiso 1 calc R .
H55C H -0.09081(10) -0.0565(8) 0.1023(2) 0.049 Uiso 1 calc R .
C56 C 0.07082(11) -0.14807(11) 0.11339(6) 0.0286(3) Uani 1 d . .
H56A H 0.13784(11) -0.1491(6) 0.1215(3) 0.043 Uiso 1 calc R .
H56B H 0.0480(7) -0.1267(5) 0.07887(7) 0.043 Uiso 1 calc R .
H56C H 0.0477(7) -0.2126(2) 0.1172(3) 0.043 Uiso 1 calc R .
C57 C -0.01431(11) 0.26572(11) 0.08461(6) 0.0284(3) Uani 1 d . .
C58 C 0.03281(13) 0.35974(13) 0.07698(8) 0.0430(4) Uani 1 d . .
H58A H 0.0651(8) 0.3853(5) 0.10942(8) 0.064 Uiso 1 calc R .
H58B H -0.0131(2) 0.4061(4) 0.0602(5) 0.064 Uiso 1 calc R .
H58C H 0.0766(7) 0.3480(2) 0.0564(4) 0.064 Uiso 1 calc R .
C59 C -0.08399(13) 0.28691(14) 0.11603(7) 0.0418(4) Uani 1 d . .
H59A H -0.0520(2) 0.3120(9) 0.1486(2) 0.063 Uiso 1 calc R .
H59B H -0.1161(7) 0.2277(2) 0.1206(4) 0.063 Uiso 1 calc R .
H59C H -0.1283(6) 0.3345(7) 0.0989(3) 0.063 Uiso 1 calc R .
C60 C -0.06470(15) 0.22691(15) 0.03336(7) 0.0483(5) Uani 1 d . .
H60A H -0.1078(8) 0.2754(4) 0.0160(2) 0.072 Uiso 1 calc R .
H60B H -0.0982(8) 0.1686(6) 0.03784(7) 0.072 Uiso 1 calc R .
H60C H -0.0202(2) 0.2120(10) 0.0136(2) 0.072 Uiso 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 0.01691(9) 0.01520(9) 0.01329(9) -0.00021(6) 0.00259(6) 0.00199(6)
O1 0.0187(5) 0.0226(5) 0.0137(4) 0.0001(3) 0.0038(4) 0.0014(4)
O2 0.0222(5) 0.0172(4) 0.0159(5) -0.0008(3) 0.0036(4) 0.0041(4)
O3 0.0174(4) 0.0171(4) 0.0184(5) 0.0003(3) 0.0023(4) 0.0021(3)
N1 0.0186(5) 0.0169(5) 0.0155(5) -0.0010(4) 0.0055(4) -0.0004(4)
N2 0.0225(6) 0.0180(5) 0.0161(5) 0.0015(4) 0.0018(5) 0.0028(4)
N3 0.0211(6) 0.0156(5) 0.0180(5) 0.0005(4) 0.0046(4) 0.0014(4)
C1 0.0187(6) 0.0148(6) 0.0178(6) 0.0001(5) 0.0044(5) 0.0009(5)
C2 0.0205(6) 0.0155(6) 0.0160(6) 0.0009(5) 0.0039(5) 0.0020(5)
C3 0.0209(6) 0.0192(6) 0.0183(6) 0.0009(5) 0.0067(5) 0.0010(5)
C4 0.0168(6) 0.0260(7) 0.0221(7) 0.0002(5) 0.0055(5) -0.0007(5)
C5 0.0214(7) 0.0238(7) 0.0168(6) -0.0006(5) 0.0037(5) -0.0009(5)
C6 0.0211(7) 0.0227(7) 0.0155(6) -0.0009(5) 0.0054(5) -0.0013(5)
C7 0.0164(6) 0.0202(6) 0.0143(6) 0.0000(5) 0.0031(5) 0.0007(5)
C8 0.0217(7) 0.0192(6) 0.0200(7) 0.0000(5) 0.0045(5) -0.0009(5)
C9 0.0237(7) 0.0257(7) 0.0260(7) 0.0040(6) 0.0082(6) -0.0031(6)
C10 0.0266(7) 0.0361(8) 0.0231(7) 0.0015(6) 0.0121(6) 0.0004(6)
C11 0.0311(8) 0.0308(8) 0.0246(7) -0.0097(6) 0.0122(6) -0.0022(6)
C12 0.0247(7) 0.0212(7) 0.0242(7) -0.0042(5) 0.0092(6) -0.0034(5)
C13 0.0212(7) 0.0298(7) 0.0184(7) 0.0021(5) 0.0082(5) 0.0015(5)
C14 0.0348(9) 0.0348(8) 0.0289(8) -0.0051(6) 0.0144(7) 0.0048(7)
C15 0.0337(8) 0.0379(9) 0.0277(8) 0.0118(6) 0.0133(7) 0.0027(7)
C16 0.0231(8) 0.0534(10) 0.0280(8) -0.0004(7) 0.0113(6) -0.0009(7)
C17 0.0208(7) 0.0351(8) 0.0169(7) -0.0006(6) 0.0024(5) -0.0033(6)
C18 0.0274(8) 0.0348(8) 0.0266(8) -0.0053(6) 0.0009(6) -0.0048(6)
C19 0.0265(8) 0.0384(9) 0.0261(8) 0.0068(6) -0.0001(6) -0.0003(6)
C20 0.0279(8) 0.0604(11) 0.0158(7) -0.0029(7) 0.0025(6) -0.0067(7)
C21 0.0198(6) 0.0172(6) 0.0179(6) -0.0007(5) 0.0043(5) 0.0011(5)
C22 0.0182(6) 0.0184(6) 0.0156(6) 0.0002(5) 0.0044(5) 0.0005(5)
C23 0.0198(6) 0.0185(6) 0.0170(6) 0.0022(5) 0.0051(5) 0.0016(5)
C24 0.0239(7) 0.0164(6) 0.0206(7) 0.0020(5) 0.0067(5) 0.0028(5)
C25 0.0249(7) 0.0203(6) 0.0166(6) -0.0021(5) 0.0062(5) -0.0007(5)
C26 0.0264(7) 0.0215(7) 0.0137(6) 0.0008(5) 0.0030(5) 0.0014(5)
C27 0.0299(7) 0.0163(6) 0.0150(6) -0.0017(5) 0.0027(5) 0.0036(5)
C28 0.0305(8) 0.0271(7) 0.0197(7) -0.0002(6) 0.0031(6) 0.0055(6)
C29 0.0415(9) 0.0351(9) 0.0207(7) 0.0009(6) -0.0023(7) 0.0138(7)
C30 0.0581(11) 0.0279(8) 0.0194(7) 0.0051(6) 0.0055(7) 0.0080(7)
C31 0.0484(10) 0.0255(7) 0.0227(7) 0.0011(6) 0.0125(7) -0.0009(7)
C32 0.0336(8) 0.0232(7) 0.0203(7) -0.0003(5) 0.0051(6) 0.0022(6)
C33 0.0243(7) 0.0188(6) 0.0164(6) 0.0020(5) 0.0044(5) 0.0040(5)
C34 0.0264(7) 0.0235(7) 0.0243(7) 0.0004(5) -0.0004(6) 0.0037(6)
C35 0.0323(8) 0.0215(7) 0.0213(7) 0.0037(5) 0.0043(6) 0.0075(6)
C36 0.0329(8) 0.0255(7) 0.0197(7) 0.0050(5) 0.0102(6) 0.0043(6)
C37 0.0330(8) 0.0174(6) 0.0173(7) -0.0013(5) 0.0073(6) 0.0024(5)
C38 0.0598(11) 0.0261(8) 0.0166(7) -0.0010(6) 0.0087(7) 0.0084(7)
C39 0.0426(9) 0.0255(7) 0.0248(8) -0.0073(6) 0.0119(7) -0.0059(7)
C40 0.0391(9) 0.0323(8) 0.0269(8) -0.0028(6) 0.0143(7) 0.0042(7)
C41 0.0215(7) 0.0187(6) 0.0157(6) -0.0018(5) 0.0043(5) 0.0024(5)
C42 0.0197(6) 0.0184(6) 0.0140(6) -0.0022(5) 0.0028(5) 0.0028(5)
C43 0.0193(6) 0.0219(6) 0.0153(6) -0.0034(5) 0.0030(5) 0.0016(5)
C44 0.0191(7) 0.0275(7) 0.0190(7) -0.0026(5) 0.0021(5) 0.0036(5)
C45 0.0252(7) 0.0239(7) 0.0180(7) 0.0011(5) 0.0032(6) 0.0075(5)
C46 0.0264(7) 0.0181(6) 0.0201(7) 0.0015(5) 0.0054(6) 0.0050(5)
C47 0.0236(7) 0.0148(6) 0.0236(7) -0.0006(5) 0.0090(6) 0.0030(5)
C48 0.0246(7) 0.0179(6) 0.0280(7) 0.0001(5) 0.0066(6) 0.0025(5)
C49 0.0259(8) 0.0200(7) 0.0410(9) -0.0046(6) 0.0094(7) -0.0006(6)
C50 0.0379(9) 0.0187(7) 0.0459(10) 0.0005(6) 0.0229(8) -0.0023(6)
C51 0.0447(9) 0.0209(7) 0.0302(8) 0.0028(6) 0.0198(7) 0.0020(6)
C52 0.0330(8) 0.0194(7) 0.0225(7) -0.0009(5) 0.0095(6) 0.0018(6)
C53 0.0209(7) 0.0211(6) 0.0216(7) -0.0033(5) 0.0034(5) -0.0011(5)
C54 0.0304(8) 0.0250(7) 0.0242(7) 0.0005(6) 0.0066(6) -0.0032(6)
C55 0.0217(7) 0.0320(8) 0.0426(10) -0.0005(7) 0.0023(7) -0.0033(6)
C56 0.0340(8) 0.0239(7) 0.0275(8) -0.0072(6) 0.0063(7) -0.0026(6)
C57 0.0273(8) 0.0291(8) 0.0273(8) 0.0060(6) 0.0036(6) 0.0117(6)
C58 0.0382(10) 0.0334(9) 0.0562(12) 0.0190(8) 0.0088(9) 0.0147(7)
C59 0.0399(10) 0.0399(10) 0.0488(11) 0.0102(8) 0.0171(8) 0.0211(8)
C60 0.0533(12) 0.0504(11) 0.0320(10) 0.0052(8) -0.0082(8) 0.0191(9)

_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 O1 1.8784(9) . ?
Co1 O3 1.8892(9) . ?
Co1 O2 1.8960(9) . ?
Co1 N3 1.9180(11) . ?
Co1 N1 1.9373(11) . ?
Co1 N2 1.9459(11) . ?
O1 C2 1.307(2) . ?
O2 C22 1.300(2) . ?
O3 C42 1.305(2) . ?
N1 C1 1.350(2) . ?
N1 C7 1.419(2) . ?
N2 C21 1.342(2) . ?
N2 C27 1.425(2) . ?
N3 C41 1.348(2) . ?
N3 C47 1.423(2) . ?
C1 C6 1.425(2) . ?
C1 C2 1.438(2) . ?
C2 C3 1.424(2) . ?
C3 C4 1.379(2) . ?
C3 C13 1.533(2) . ?
C4 C5 1.434(2) . ?
C5 C6 1.373(2) . ?
C5 C17 1.535(2) . ?
C7 C12 1.398(2) . ?
C7 C8 1.398(2) . ?
C8 C9 1.389(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.383(2) . ?
C11 C12 1.391(2) . ?
C13 C16 1.529(2) . ?
C13 C15 1.540(2) . ?
C13 C14 1.540(2) . ?
C17 C18 1.537(2) . ?
C17 C20 1.537(2) . ?
C17 C19 1.540(2) . ?
C21 C26 1.432(2) . ?
C21 C22 1.435(2) . ?
C22 C23 1.429(2) . ?
C23 C24 1.379(2) . ?
C23 C33 1.534(2) . ?
C24 C25 1.436(2) . ?
C25 C26 1.366(2) . ?
C25 C37 1.532(2) . ?
C27 C28 1.394(2) . ?
C27 C32 1.395(2) . ?
C28 C29 1.388(2) . ?
C29 C30 1.387(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.393(2) . ?
C33 C35 1.534(2) . ?
C33 C34 1.541(2) . ?
C33 C36 1.545(2) . ?
C37 C39 1.536(2) . ?
C37 C38 1.537(2) . ?
C37 C40 1.539(2) . ?
C41 C46 1.428(2) . ?
C41 C42 1.440(2) . ?
C42 C43 1.427(2) . ?
C43 C44 1.383(2) . ?
C43 C53 1.533(2) . ?
C44 C45 1.430(2) . ?
C45 C46 1.369(2) . ?
C45 C57 1.541(2) . ?
C47 C48 1.396(2) . ?
C47 C52 1.398(2) . ?
C48 C49 1.390(2) . ?
C49 C50 1.389(2) . ?
C50 C51 1.384(2) . ?
C51 C52 1.390(2) . ?
C53 C55 1.532(2) . ?
C53 C54 1.542(2) . ?
C53 C56 1.545(2) . ?
C57 C58 1.529(2) . ?
C57 C60 1.537(2) . ?
C57 C59 1.538(2) . ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Co1 O3 176.99(4) . . ?
O1 Co1 O2 89.69(4) . . ?
O3 Co1 O2 90.47(4) . . ?
O1 Co1 N3 95.56(4) . . ?
O3 Co1 N3 84.23(4) . . ?
O2 Co1 N3 174.66(4) . . ?
O1 Co1 N1 84.46(5) . . ?
O3 Co1 N1 98.55(5) . . ?
O2 Co1 N1 86.51(4) . . ?
N3 Co1 N1 94.93(5) . . ?
O1 Co1 N2 87.21(5) . . ?
O3 Co1 N2 89.82(5) . . ?
O2 Co1 N2 83.93(4) . . ?
N3 Co1 N2 95.35(5) . . ?
N1 Co1 N2 167.33(5) . . ?
C2 O1 Co1 112.76(8) . . ?
C22 O2 Co1 113.33(8) . . ?
C42 O3 Co1 112.14(8) . . ?
C1 N1 C7 121.23(11) . . ?
C1 N1 Co1 111.42(9) . . ?
C7 N1 Co1 126.93(9) . . ?
C21 N2 C27 119.68(11) . . ?
C21 N2 Co1 111.32(9) . . ?
C27 N2 Co1 126.96(9) . . ?
C41 N3 C47 122.28(11) . . ?
C41 N3 Co1 111.96(9) . . ?
C47 N3 Co1 124.53(9) . . ?
N1 C1 C6 127.02(12) . . ?
N1 C1 C2 113.06(11) . . ?
C6 C1 C2 119.90(12) . . ?
O1 C2 C3 122.41(12) . . ?
O1 C2 C1 117.15(12) . . ?
C3 C2 C1 120.44(12) . . ?
C4 C3 C2 116.75(12) . . ?
C4 C3 C13 123.32(12) . . ?
C2 C3 C13 119.91(12) . . ?
C3 C4 C5 124.22(12) . . ?
C6 C5 C4 118.73(12) . . ?
C6 C5 C17 123.29(12) . . ?
C4 C5 C17 117.96(12) . . ?
C5 C6 C1 119.94(12) . . ?
C12 C7 C8 119.73(12) . . ?
C12 C7 N1 121.25(12) . . ?
C8 C7 N1 119.02(12) . . ?
C9 C8 C7 119.58(13) . . ?
C8 C9 C10 120.54(13) . . ?
C11 C10 C9 119.91(13) . . ?
C10 C11 C12 120.27(14) . . ?
C11 C12 C7 119.94(13) . . ?
C16 C13 C3 111.42(12) . . ?
C16 C13 C15 107.19(13) . . ?
C3 C13 C15 110.38(12) . . ?
C16 C13 C14 108.18(13) . . ?
C3 C13 C14 109.49(11) . . ?
C15 C13 C14 110.14(13) . . ?
C5 C17 C18 109.70(12) . . ?
C5 C17 C20 112.01(12) . . ?
C18 C17 C20 108.27(13) . . ?
C5 C17 C19 108.95(12) . . ?
C18 C17 C19 109.39(12) . . ?
C20 C17 C19 108.48(13) . . ?
N2 C21 C26 125.57(12) . . ?
N2 C21 C22 114.21(11) . . ?
C26 C21 C22 120.22(12) . . ?
O2 C22 C23 123.16(12) . . ?
O2 C22 C21 116.62(11) . . ?
C23 C22 C21 120.18(12) . . ?
C24 C23 C22 116.65(12) . . ?
C24 C23 C33 123.64(12) . . ?
C22 C23 C33 119.65(11) . . ?
C23 C24 C25 124.34(12) . . ?
C26 C25 C24 118.93(12) . . ?
C26 C25 C37 122.55(12) . . ?
C24 C25 C37 118.52(12) . . ?
C25 C26 C21 119.66(12) . . ?
C28 C27 C32 120.06(13) . . ?
C28 C27 N2 120.47(13) . . ?
C32 C27 N2 119.47(13) . . ?
C29 C28 C27 119.51(15) . . ?
C30 C29 C28 120.8(2) . . ?
C31 C30 C29 119.62(15) . . ?
C30 C31 C32 120.5(2) . . ?
C31 C32 C27 119.56(15) . . ?
C35 C33 C23 111.59(11) . . ?
C35 C33 C34 108.18(11) . . ?
C23 C33 C34 108.82(11) . . ?
C35 C33 C36 107.55(11) . . ?
C23 C33 C36 111.06(11) . . ?
C34 C33 C36 109.58(12) . . ?
C25 C37 C39 109.58(11) . . ?
C25 C37 C38 112.13(11) . . ?
C39 C37 C38 108.42(13) . . ?
C25 C37 C40 109.57(12) . . ?
C39 C37 C40 109.66(12) . . ?
C38 C37 C40 107.44(12) . . ?
N3 C41 C46 127.14(13) . . ?
N3 C41 C42 112.86(11) . . ?
C46 C41 C42 119.98(12) . . ?
O3 C42 C43 123.00(12) . . ?
O3 C42 C41 116.75(12) . . ?
C43 C42 C41 120.20(12) . . ?
C44 C43 C42 116.57(13) . . ?
C44 C43 C53 123.34(12) . . ?
C42 C43 C53 119.96(12) . . ?
C43 C44 C45 124.36(13) . . ?
C46 C45 C44 118.94(12) . . ?
C46 C45 C57 122.38(13) . . ?
C44 C45 C57 118.64(13) . . ?
C45 C46 C41 119.77(13) . . ?
C48 C47 C52 119.38(13) . . ?
C48 C47 N3 119.22(12) . . ?
C52 C47 N3 121.35(13) . . ?
C49 C48 C47 120.28(14) . . ?
C50 C49 C48 120.16(15) . . ?
C51 C50 C49 119.70(14) . . ?
C50 C51 C52 120.72(15) . . ?
C51 C52 C47 119.76(15) . . ?
C55 C53 C43 111.72(12) . . ?
C55 C53 C54 106.92(12) . . ?
C43 C53 C54 111.47(11) . . ?
C55 C53 C56 108.65(12) . . ?
C43 C53 C56 108.38(11) . . ?
C54 C53 C56 109.66(12) . . ?
C58 C57 C60 108.65(15) . . ?
C58 C57 C59 108.19(14) . . ?
C60 C57 C59 109.4(2) . . ?
C58 C57 C45 112.15(13) . . ?
C60 C57 C45 108.63(13) . . ?
C59 C57 C45 109.75(12) . . ?

_refine_diff_density_max    0.403
_refine_diff_density_min   -0.366
_refine_diff_density_rms    0.056


#===END