Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2001

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Chiari, Brunetto'
'Cinti, Antonio'
'Crispu, Ornella'
'Demartin, Francesco'
'Pasini, Alessandro'
'Piovesana, Olivo'

_publ_contact_author_name     	'Dr Alessandro Pasini'  
_publ_contact_author_address 
;
Dipartimento di Chimica Inorganica
Metallorganica e Analitia and CNR centre
via Venezian 21
Milano
20133
ITALY
;

_publ_contact_author_email       'ALESSANDRO.PASINI@UNIMI.IT'

_publ_section_title		
;
Binuclear Co(II)-Co(II), Co(II)-Co(III) and Co(III)-Co(III)
complexes of "short" salen homologues derived from the condensation of
salycilaldehyde and methanediamine or phenylmethanediamines. Synthesis,
structures and magnetism.
;


data_[Co2salmen2py4](I3)2

_database_code_CSD	168844


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          '[Co2salmen2py4](I3)2'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C50 H44 Co2 I6 N8 O4'
_chemical_formula_weight          1700.19
_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
'I'  'I'  -0.4742   1.8119
'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'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'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'

_symmetry_cell_setting            'monoclinic unique axis b'
_symmetry_space_group_name_H-M    C2/c

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

_cell_length_a                    13.5020(10)
_cell_length_b                    22.661(2)
_cell_length_c                    18.792(2)
_cell_angle_alpha                 90.00
_cell_angle_beta                  101.100(10)
_cell_angle_gamma                 90.00
_cell_volume                      5642.2(9)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1024
_cell_measurement_theta_min       5.2
_cell_measurement_theta_max       24.8

_exptl_crystal_description        prism
_exptl_crystal_colour             'dark brown'
_exptl_crystal_size_max           0.25
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.12
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     2.002
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              3216
_exptl_absorpt_coefficient_mu     3.920
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.653
_exptl_absorpt_correction_T_max   1.000

_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        'SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method        omega
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             10034
_diffrn_reflns_av_R_equivalents   0.0037
_diffrn_reflns_av_sigmaI/netI     0.2881
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        19
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        33
_diffrn_reflns_limit_l_min        -27
_diffrn_reflns_limit_l_max        26
_diffrn_reflns_theta_min          1.78
_diffrn_reflns_theta_max          31.91
_reflns_number_total              8853
_reflns_number_observed           5977
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0479P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8853
_refine_ls_number_parameters      317
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0556
_refine_ls_R_factor_obs           0.0353
_refine_ls_wR_factor_all          0.0889
_refine_ls_wR_factor_obs          0.0856
_refine_ls_goodness_of_fit_all    0.888
_refine_ls_goodness_of_fit_obs    1.050
_refine_ls_restrained_S_all       0.888
_refine_ls_restrained_S_obs       1.050
_refine_ls_shift/esd_max          0.005
_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
I1 I 0.07181(3) 0.429549(14) 0.07206(2) 0.07125(9) Uani 1 d . .
I2 I 0.09785(2) 0.302642(13) 0.062392(11) 0.05219(7) Uani 1 d . .
I3 I 0.12105(2) 0.173273(15) 0.05366(2) 0.06986(9) Uani 1 d . .
Co1 Co 0.0000 -0.15085(2) 0.2500 0.02776(10) Uani 1 d S .
Co2 Co 0.0000 -0.34488(2) 0.2500 0.02815(10) Uani 1 d S .
C3 C -0.3004(2) -0.14963(15) 0.2724(2) 0.0413(6) Uani 1 d . .
H3 H -0.3306(2) -0.13650(15) 0.2265(2) 0.050 Uiso 1 calc R .
C4 C -0.3590(2) -0.1589(2) 0.3246(2) 0.0515(8) Uani 1 d . .
H4 H -0.4279(2) -0.1513(2) 0.3132(2) 0.062 Uiso 1 calc R .
O1 O -0.14282(13) -0.14910(9) 0.23757(10) 0.0345(4) Uani 1 d . .
C2 C -0.1959(2) -0.15998(12) 0.28854(14) 0.0327(5) Uani 1 d . .
C5 C -0.3164(3) -0.1792(2) 0.3938(2) 0.0569(9) Uani 1 d . .
H5 H -0.3556(3) -0.1835(2) 0.4291(2) 0.068 Uiso 1 calc R .
C21 C -0.0567(2) -0.04261(15) 0.3159(2) 0.0461(7) Uani 1 d . .
H21 H -0.1139(2) -0.04554(15) 0.2796(2) 0.055 Uiso 1 calc R .
O19 O 0.04546(14) -0.34575(10) 0.16074(10) 0.0355(4) Uani 1 d . .
C22 C -0.0447(3) 0.0066(2) 0.3605(2) 0.0579(9) Uani 1 d . .
H22 H -0.0929(3) 0.0365(2) 0.3538(2) 0.069 Uiso 1 calc R .
C17 C 0.1697(3) -0.3703(2) 0.0932(2) 0.0501(8) Uani 1 d . .
H17 H 0.1207(3) -0.3862(2) 0.0566(2) 0.060 Uiso 1 calc R .
C7 C -0.1540(2) -0.18436(13) 0.35691(15) 0.0345(5) Uani 1 d . .
C6 C -0.2148(2) -0.1929(2) 0.4090(2) 0.0477(7) Uani 1 d . .
H6 H -0.1861(2) -0.2081(2) 0.4543(2) 0.057 Uiso 1 calc R .
N20 N 0.0121(2) -0.08636(11) 0.32369(13) 0.0353(5) Uani 1 d . .
C18 C 0.1419(2) -0.34570(14) 0.15590(15) 0.0362(5) Uani 1 d . .
C16 C 0.2695(3) -0.3705(2) 0.0868(2) 0.0631(10) Uani 1 d . .
H16 H 0.2864(3) -0.3867(2) 0.0452(2) 0.076 Uiso 1 calc R .
C8 C -0.0558(2) -0.21133(13) 0.37005(14) 0.0333(5) Uani 1 d . .
H8 H -0.0375(2) -0.23279(13) 0.41275(14) 0.040 Uiso 1 calc R .
N9 N 0.0096(2) -0.20854(10) 0.32792(11) 0.0292(4) Uani 1 d . .
C23 C 0.0401(3) 0.0108(2) 0.4150(2) 0.0629(10) Uani 1 d . .
H23 H 0.0503(3) 0.0435(2) 0.4454(2) 0.075 Uiso 1 calc R .
C13 C 0.2180(2) -0.32080(14) 0.2091(2) 0.0375(6) Uani 1 d . .
N11 N 0.10574(15) -0.28747(10) 0.28806(11) 0.0284(4) Uani 1 d . .
C25 C 0.0931(3) -0.0823(2) 0.3774(2) 0.0466(7) Uani 1 d . .
H25 H 0.1402(3) -0.1127(2) 0.3840(2) 0.056 Uiso 1 calc R .
C15 C 0.3461(3) -0.3476(2) 0.1397(2) 0.0684(12) Uani 1 d . .
H15 H 0.4131(3) -0.3493(2) 0.1344(2) 0.082 Uiso 1 calc R .
C35 C 0.1164(2) -0.45275(14) 0.2480(2) 0.0417(6) Uani 1 d . .
H35 H 0.0945(2) -0.44968(14) 0.1981(2) 0.050 Uiso 1 calc R .
N30 N 0.0940(2) -0.40873(11) 0.29029(12) 0.0346(5) Uani 1 d . .
C24 C 0.1081(3) -0.0343(2) 0.4231(2) 0.0631(10) Uani 1 d . .
H24 H 0.1652(3) -0.0326(2) 0.4597(2) 0.076 Uiso 1 calc R .
C12 C 0.1928(2) -0.28810(13) 0.26939(14) 0.0330(5) Uani 1 d . .
H12 H 0.2438(2) -0.26564(13) 0.29703(14) 0.040 Uiso 1 calc R .
C10 C 0.0973(2) -0.24730(12) 0.34822(13) 0.0317(5) Uani 1 d . .
H10A H 0.0906(2) -0.27014(12) 0.39068(13) 0.038 Uiso 1 calc R .
H10B H 0.1581(2) -0.22365(12) 0.36033(13) 0.038 Uiso 1 calc R .
C14 C 0.3198(3) -0.3222(2) 0.2005(2) 0.0547(9) Uani 1 d . .
H14 H 0.3697(3) -0.3059(2) 0.2361(2) 0.066 Uiso 1 calc R .
C34 C 0.1703(3) -0.5022(2) 0.2752(2) 0.0542(8) Uani 1 d . .
H34 H 0.1865(3) -0.5311(2) 0.2441(2) 0.065 Uiso 1 calc R .
C31 C 0.1268(2) -0.41405(15) 0.3624(2) 0.0412(6) Uani 1 d . .
H31 H 0.1143(2) -0.38343(15) 0.3925(2) 0.049 Uiso 1 calc R .
C33 C 0.1997(3) -0.5079(2) 0.3494(2) 0.0567(9) Uani 1 d . .
H33 H 0.2336(3) -0.5415(2) 0.3694(2) 0.068 Uiso 1 calc R .
C32 C 0.1779(3) -0.4628(2) 0.3933(2) 0.0521(8) Uani 1 d . .
H32 H 0.1977(3) -0.4654(2) 0.4434(2) 0.062 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
I1 0.0905(2) 0.0655(2) 0.0558(2) -0.00157(13) 0.00925(14) 0.0010(2)
I2 0.04512(10) 0.0711(2) 0.03858(10) -0.00580(10) 0.00357(8) 0.00476(10)
I3 0.0784(2) 0.0655(2) 0.0612(2) -0.00522(14) 0.00244(13) 0.00958(14)
Co1 0.0286(2) 0.0276(2) 0.0260(2) 0.000 0.0028(2) 0.000
Co2 0.0289(2) 0.0277(2) 0.0265(2) 0.000 0.0021(2) 0.000
C3 0.0371(13) 0.044(2) 0.0420(14) -0.0039(13) 0.0066(11) 0.0064(12)
C4 0.0367(14) 0.060(2) 0.061(2) -0.004(2) 0.0173(14) 0.0091(15)
O1 0.0313(8) 0.0403(11) 0.0305(8) 0.0029(8) 0.0027(7) 0.0022(8)
C2 0.0346(12) 0.0302(14) 0.0333(12) -0.0043(10) 0.0062(10) -0.0001(10)
C5 0.048(2) 0.077(3) 0.052(2) 0.002(2) 0.025(2) 0.007(2)
C21 0.045(2) 0.040(2) 0.053(2) -0.0083(14) 0.0108(14) 0.0028(13)
O19 0.0350(9) 0.0415(11) 0.0299(8) -0.0011(8) 0.0060(7) 0.0005(8)
C22 0.060(2) 0.041(2) 0.074(2) -0.015(2) 0.019(2) 0.003(2)
C17 0.056(2) 0.056(2) 0.0391(15) -0.0040(15) 0.0128(14) 0.009(2)
C7 0.0347(12) 0.0354(15) 0.0340(12) -0.0007(10) 0.0082(10) 0.0026(11)
C6 0.047(2) 0.060(2) 0.0395(15) 0.0007(14) 0.0162(13) 0.004(2)
N20 0.0388(11) 0.0308(12) 0.0365(11) -0.0031(9) 0.0076(9) -0.0012(10)
C18 0.0379(12) 0.0366(14) 0.0351(12) 0.0040(11) 0.0096(10) 0.0078(11)
C16 0.063(2) 0.076(3) 0.058(2) -0.006(2) 0.032(2) 0.017(2)
C8 0.0369(12) 0.0363(15) 0.0252(11) -0.0008(10) 0.0026(9) -0.0002(11)
N9 0.0313(9) 0.0279(11) 0.0272(9) -0.0031(8) 0.0022(8) 0.0007(8)
C23 0.075(2) 0.049(2) 0.066(2) -0.024(2) 0.019(2) -0.012(2)
C13 0.0326(12) 0.040(2) 0.0406(14) 0.0005(12) 0.0097(11) 0.0045(11)
N11 0.0291(9) 0.0257(11) 0.0286(9) -0.0016(8) 0.0012(8) 0.0013(8)
C25 0.051(2) 0.045(2) 0.041(2) -0.0061(13) -0.0005(13) 0.0009(14)
C15 0.047(2) 0.090(3) 0.075(3) -0.008(2) 0.028(2) 0.013(2)
C35 0.0478(15) 0.036(2) 0.0403(14) -0.0010(12) 0.0063(12) 0.0025(13)
N30 0.0369(11) 0.0310(12) 0.0343(11) -0.0006(9) 0.0025(9) -0.0006(9)
C24 0.070(2) 0.060(2) 0.052(2) -0.020(2) -0.005(2) -0.008(2)
C12 0.0315(11) 0.0322(14) 0.0332(12) 0.0010(10) 0.0011(9) 0.0010(10)
C10 0.0340(11) 0.0322(13) 0.0257(10) -0.0018(10) -0.0020(9) 0.0027(10)
C14 0.0399(15) 0.062(2) 0.064(2) -0.004(2) 0.0166(15) 0.005(2)
C34 0.067(2) 0.037(2) 0.057(2) -0.0029(15) 0.008(2) 0.014(2)
C31 0.0415(14) 0.042(2) 0.0361(14) -0.0008(12) -0.0028(11) 0.0050(12)
C33 0.061(2) 0.044(2) 0.059(2) 0.011(2) -0.006(2) 0.017(2)
C32 0.053(2) 0.054(2) 0.043(2) 0.0074(15) -0.0075(14) 0.010(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
I1 I2 2.9072(5) . ?
I2 I3 2.9562(5) . ?
Co1 O1 1.898(2) 2 ?
Co1 O1 1.898(2) . ?
Co1 N9 1.949(2) . ?
Co1 N9 1.949(2) 2 ?
Co1 N20 1.998(2) . ?
Co1 N20 1.998(2) 2 ?
Co2 O19 1.894(2) 2 ?
Co2 O19 1.894(2) . ?
Co2 N11 1.962(2) 2 ?
Co2 N11 1.962(2) . ?
Co2 N30 1.976(2) . ?
Co2 N30 1.976(2) 2 ?
C3 C4 1.389(4) . ?
C3 C2 1.405(4) . ?
C4 C5 1.396(5) . ?
O1 C2 1.325(3) . ?
C2 C7 1.413(4) . ?
C5 C6 1.382(5) . ?
C21 N20 1.347(4) . ?
C21 C22 1.386(5) . ?
O19 C18 1.323(3) . ?
C22 C23 1.385(6) . ?
C17 C16 1.376(5) . ?
C17 C18 1.418(4) . ?
C7 C6 1.406(4) . ?
C7 C8 1.437(4) . ?
N20 C25 1.340(4) . ?
C18 C13 1.407(4) . ?
C16 C15 1.390(6) . ?
C8 N9 1.297(3) . ?
N9 C10 1.465(3) . ?
C23 C24 1.363(6) . ?
C13 C14 1.414(4) . ?
C13 C12 1.448(4) . ?
N11 C12 1.291(3) . ?
N11 C10 1.473(3) . ?
C25 C24 1.377(5) . ?
C15 C14 1.386(5) . ?
C35 N30 1.346(4) . ?
C35 C34 1.380(5) . ?
N30 C31 1.349(4) . ?
C34 C33 1.381(5) . ?
C31 C32 1.369(4) . ?
C33 C32 1.381(5) . ?

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
I1 I2 I3 178.974(13) . . ?
O1 Co1 O1 177.61(13) 2 . ?
O1 Co1 N9 90.13(9) 2 . ?
O1 Co1 N9 91.47(9) . . ?
O1 Co1 N9 91.48(9) 2 2 ?
O1 Co1 N9 90.13(9) . 2 ?
N9 Co1 N9 95.72(13) . 2 ?
O1 Co1 N20 87.34(9) 2 . ?
O1 Co1 N20 90.91(9) . . ?
N9 Co1 N20 89.16(9) . . ?
N9 Co1 N20 174.99(10) 2 . ?
O1 Co1 N20 90.92(9) 2 2 ?
O1 Co1 N20 87.34(9) . 2 ?
N9 Co1 N20 174.98(10) . 2 ?
N9 Co1 N20 89.16(9) 2 2 ?
N20 Co1 N20 85.99(14) . 2 ?
O19 Co2 O19 178.81(14) 2 . ?
O19 Co2 N11 89.58(9) 2 2 ?
O19 Co2 N11 91.21(9) . 2 ?
O19 Co2 N11 91.21(9) 2 . ?
O19 Co2 N11 89.58(9) . . ?
N11 Co2 N11 96.93(13) 2 . ?
O19 Co2 N30 86.94(9) 2 . ?
O19 Co2 N30 92.18(9) . . ?
N11 Co2 N30 173.45(9) 2 . ?
N11 Co2 N30 88.71(9) . . ?
O19 Co2 N30 92.18(9) 2 2 ?
O19 Co2 N30 86.95(9) . 2 ?
N11 Co2 N30 88.71(9) 2 2 ?
N11 Co2 N30 173.45(9) . 2 ?
N30 Co2 N30 85.88(14) . 2 ?
C4 C3 C2 120.5(3) . . ?
C3 C4 C5 121.3(3) . . ?
C2 O1 Co1 125.8(2) . . ?
O1 C2 C3 118.3(3) . . ?
O1 C2 C7 123.5(2) . . ?
C3 C2 C7 118.1(3) . . ?
C6 C5 C4 118.8(3) . . ?
N20 C21 C22 121.9(3) . . ?
C18 O19 Co2 123.5(2) . . ?
C23 C22 C21 119.1(4) . . ?
C16 C17 C18 119.7(3) . . ?
C6 C7 C2 120.1(3) . . ?
C6 C7 C8 117.6(3) . . ?
C2 C7 C8 121.1(2) . . ?
C5 C6 C7 121.0(3) . . ?
C25 N20 C21 118.5(3) . . ?
C25 N20 Co1 121.2(2) . . ?
C21 N20 Co1 120.0(2) . . ?
O19 C18 C13 123.1(2) . . ?
O19 C18 C17 118.6(3) . . ?
C13 C18 C17 118.3(3) . . ?
C17 C16 C15 122.8(3) . . ?
N9 C8 C7 126.1(3) . . ?
C8 N9 C10 115.1(2) . . ?
C8 N9 Co1 122.5(2) . . ?
C10 N9 Co1 122.1(2) . . ?
C24 C23 C22 118.4(3) . . ?
C18 C13 C14 120.2(3) . . ?
C18 C13 C12 120.8(2) . . ?
C14 C13 C12 118.7(3) . . ?
C12 N11 C10 115.1(2) . . ?
C12 N11 Co2 122.1(2) . . ?
C10 N11 Co2 122.1(2) . . ?
N20 C25 C24 121.6(3) . . ?
C14 C15 C16 118.1(3) . . ?
N30 C35 C34 123.1(3) . . ?
C35 N30 C31 117.4(3) . . ?
C35 N30 Co2 121.1(2) . . ?
C31 N30 Co2 120.9(2) . . ?
C23 C24 C25 120.5(4) . . ?
N11 C12 C13 125.6(3) . . ?
N9 C10 N11 110.4(2) . . ?
C15 C14 C13 120.8(4) . . ?
C35 C34 C33 118.6(3) . . ?
N30 C31 C32 122.6(3) . . ?
C34 C33 C32 118.7(3) . . ?
C31 C32 C33 119.5(3) . . ?

_refine_diff_density_max    1.211
_refine_diff_density_min   -1.553
_refine_diff_density_rms    0.127
#===END

data_[Co2salben2py2]i3

_database_code_CSD	168845


_audit_creation_method            SHELXL
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_formula_moiety          '[Co2salben2py2]i3'
_chemical_formula_structural      ?
_chemical_formula_analytical      ?
_chemical_formula_sum             'C52 H42 Co2 I3 N6 O4'
_chemical_formula_weight          1313.48
_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
'I'  'I'  -0.4742   1.8119
'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'
'N'  'N'   0.0061   0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'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'

_symmetry_cell_setting            'monoclinic unique axis b'
_symmetry_space_group_name_H-M    C2/c

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

_cell_length_a                    15.9140(9)
_cell_length_b                    19.1670(10)
_cell_length_c                    17.2520(9)
_cell_angle_alpha                 90.0000(9)
_cell_angle_beta                  106.0500(9)
_cell_angle_gamma                 90.0000(9)
_cell_volume                      5057.1(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     1024
_cell_measurement_theta_min       5.0
_cell_measurement_theta_max       25.0

_exptl_crystal_description        prism
_exptl_crystal_colour             'dark brown'
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.725
_exptl_crystal_density_method     ?
_exptl_crystal_F_000              2564
_exptl_absorpt_coefficient_mu     2.538
_exptl_absorpt_correction_type    SADABS
_exptl_absorpt_correction_T_min   0.776
_exptl_absorpt_correction_T_max   1.000

_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        'SMART CCD DIFFRACTOMETER'
_diffrn_measurement_method        omega
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             6534
_diffrn_reflns_av_R_equivalents   0.0000
_diffrn_reflns_av_sigmaI/netI     0.3033
_diffrn_reflns_limit_h_min        0
_diffrn_reflns_limit_h_max        21
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        25
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          1.70
_diffrn_reflns_theta_max          29.55
_reflns_number_total              6534
_reflns_number_observed           3557
_reflns_observed_criterion        >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_refine_special_details
;
Refinement on F^2^ for ALL reflections except for 0 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^)+(0.0544P)^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     ?
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          6534
_refine_ls_number_parameters      326
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0842
_refine_ls_R_factor_obs           0.0400
_refine_ls_wR_factor_all          0.1011
_refine_ls_wR_factor_obs          0.0941
_refine_ls_goodness_of_fit_all    0.841
_refine_ls_goodness_of_fit_obs    1.083
_refine_ls_restrained_S_all       0.841
_refine_ls_restrained_S_obs       1.083
_refine_ls_shift/esd_max          0.017
_refine_ls_shift/esd_mean         0.002

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
I1 I 0.7500 0.7500 0.0000 0.0855(2) Uani 1 d S .
I2 I 0.88743(3) 0.65659(2) 0.08954(3) 0.1203(2) Uani 1 d . .
Co1 Co 0.0000 0.05014(3) 0.2500 0.03618(15) Uani 1 d S .
Co2 Co 0.0000 0.26804(3) 0.2500 0.02754(13) Uani 1 d S .
O1 O 0.10737(12) 0.27229(10) 0.22432(11) 0.0332(4) Uani 1 d . .
N1 N 0.0431(2) 0.34276(12) 0.33183(13) 0.0340(5) Uani 1 d . .
N3 N -0.06576(15) 0.10820(11) 0.30864(13) 0.0310(5) Uani 1 d . .
N2 N 0.04169(14) 0.19966(11) 0.33671(13) 0.0285(5) Uani 1 d . .
C13 C -0.0230(2) 0.16100(14) 0.3697(2) 0.0326(6) Uani 1 d . .
H13 H -0.0681(2) 0.19449(14) 0.3738(2) 0.037(8) Uiso 1 calc R .
C5 C 0.0218(2) 0.3455(2) 0.4008(2) 0.0377(7) Uani 1 d . .
H5 H -0.0168(2) 0.3124(2) 0.4105(2) 0.038(8) Uiso 1 calc R .
C4 C 0.0548(2) 0.3955(2) 0.4591(2) 0.0511(9) Uani 1 d . .
H4 H 0.0386(2) 0.3958(2) 0.5069(2) 0.055(10) Uiso 1 calc R .
C3 C 0.1114(3) 0.4444(2) 0.4453(2) 0.0626(10) Uani 1 d . .
H3 H 0.1351(3) 0.4781(2) 0.4840(2) 0.085(13) Uiso 1 calc R .
C2 C 0.1326(3) 0.4431(2) 0.3733(2) 0.0584(10) Uani 1 d . .
H2 H 0.1698(3) 0.4766(2) 0.3621(2) 0.082(13) Uiso 1 calc R .
C1 C 0.0984(2) 0.39180(15) 0.3183(2) 0.0431(8) Uani 1 d . .
H1 H 0.1138(2) 0.39072(15) 0.2701(2) 0.054(10) Uiso 1 calc R .
C14 C 0.0119(2) 0.1274(2) 0.4521(2) 0.0354(7) Uani 1 d . .
C15 C -0.0193(2) 0.1523(2) 0.5140(2) 0.0479(8) Uani 1 d . .
H15 H -0.0585(2) 0.1894(2) 0.5044(2) 0.027(7) Uiso 1 calc R .
C16 C 0.0072(3) 0.1227(2) 0.5904(2) 0.0684(11) Uani 1 d . .
H16 H -0.0162(3) 0.1386(2) 0.6310(2) 0.065(11) Uiso 1 calc R .
C17 C 0.0671(3) 0.0706(2) 0.6057(2) 0.0690(12) Uani 1 d . .
H17 H 0.0869(3) 0.0525(2) 0.6575(2) 0.079(12) Uiso 1 calc R .
C18 C 0.0989(3) 0.0444(2) 0.5449(2) 0.0616(10) Uani 1 d . .
H18 H 0.1395(3) 0.0083(2) 0.5557(2) 0.075(13) Uiso 1 calc R .
C19 C 0.0707(2) 0.0716(2) 0.4686(2) 0.0444(8) Uani 1 d . .
H19 H 0.0908(2) 0.0526(2) 0.4275(2) 0.056(10) Uiso 1 calc R .
C20 C -0.1498(2) 0.10283(15) 0.2938(2) 0.0370(7) Uani 1 d . .
H20 H -0.1765(2) 0.13324(15) 0.3218(2) 0.039(8) Uiso 1 calc R .
C21 C -0.2069(2) 0.0552(2) 0.2391(2) 0.0430(8) Uani 1 d . .
C22 C -0.2971(2) 0.0617(2) 0.2308(2) 0.0596(10) Uani 1 d . .
H22 H -0.3167(2) 0.0960(2) 0.2598(2) 0.057(12) Uiso 1 calc R .
C23 C -0.3571(3) 0.0179(3) 0.1803(3) 0.0719(13) Uani 1 d . .
H23 H -0.4165(3) 0.0228(3) 0.1751(3) 0.097(15) Uiso 1 calc R .
C24 C -0.3280(3) -0.0329(2) 0.1378(2) 0.0734(13) Uani 1 d . .
H24 H -0.3683(3) -0.0626(2) 0.1044(2) 0.104(16) Uiso 1 calc R .
C25 C -0.2420(3) -0.0408(2) 0.1434(2) 0.0605(11) Uani 1 d . .
H25 H -0.2244(3) -0.0760(2) 0.1142(2) 0.074(13) Uiso 1 calc R .
C26 C -0.1784(2) 0.0038(2) 0.1933(2) 0.0446(8) Uani 1 d . .
C12 C 0.1244(2) 0.19496(14) 0.3735(2) 0.0345(7) Uani 1 d . .
H12 H 0.1391(2) 0.16965(14) 0.4214(2) 0.040(8) Uiso 1 calc R .
C11 C 0.1950(2) 0.2240(2) 0.3491(2) 0.0358(7) Uani 1 d . .
C10 C 0.2804(2) 0.2116(2) 0.3987(2) 0.0506(9) Uani 1 d . .
H10 H 0.2879(2) 0.1902(2) 0.4485(2) 0.032(8) Uiso 1 calc R .
C9 C 0.3521(2) 0.2303(2) 0.3750(3) 0.0648(11) Uani 1 d . .
H9 H 0.4080(2) 0.2224(2) 0.4085(3) 0.113(16) Uiso 1 calc R .
C8 C 0.3403(2) 0.2616(2) 0.2996(3) 0.0633(10) Uani 1 d . .
H8 H 0.3891(2) 0.2735(2) 0.2827(3) 0.086(14) Uiso 1 calc R .
C7 C 0.2589(2) 0.2752(2) 0.2503(2) 0.0499(8) Uani 1 d . .
H7 H 0.2529(2) 0.2960(2) 0.2004(2) 0.040(8) Uiso 1 calc R .
C6 C 0.1839(2) 0.25788(14) 0.2742(2) 0.0352(7) Uani 1 d . .
O2 O -0.0965(2) -0.00514(11) 0.19429(13) 0.0510(6) Uani 1 d . .

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
I1 0.0852(3) 0.0839(3) 0.1083(4) -0.0280(2) 0.0617(3) -0.0300(2)
I2 0.1203(3) 0.1091(3) 0.1557(4) 0.0128(3) 0.0788(3) 0.0051(2)
Co1 0.0370(3) 0.0335(3) 0.0361(3) 0.000 0.0069(2) 0.000
Co2 0.0305(3) 0.0259(3) 0.0247(3) 0.000 0.0052(2) 0.000
O1 0.0321(11) 0.0389(11) 0.0277(10) -0.0011(9) 0.0067(8) -0.0041(9)
N1 0.0426(14) 0.0276(12) 0.0283(12) 0.0009(10) 0.0038(10) 0.0017(11)
N3 0.0311(13) 0.0315(13) 0.0288(12) 0.0033(10) 0.0055(10) -0.0031(10)
N2 0.0317(13) 0.0263(12) 0.0270(12) 0.0001(9) 0.0075(10) -0.0009(10)
C13 0.036(2) 0.0317(15) 0.0302(14) 0.0031(13) 0.0096(12) -0.0010(13)
C5 0.046(2) 0.034(2) 0.032(2) 0.0016(13) 0.0084(13) 0.0045(14)
C4 0.070(2) 0.047(2) 0.032(2) -0.0058(15) 0.008(2) 0.002(2)
C3 0.087(3) 0.050(2) 0.043(2) -0.017(2) 0.004(2) -0.014(2)
C2 0.074(2) 0.043(2) 0.056(2) -0.006(2) 0.015(2) -0.020(2)
C1 0.060(2) 0.033(2) 0.036(2) -0.0025(14) 0.011(2) -0.008(2)
C14 0.041(2) 0.033(2) 0.031(2) 0.0022(13) 0.0070(13) -0.0088(13)
C15 0.057(2) 0.049(2) 0.039(2) -0.002(2) 0.016(2) -0.007(2)
C16 0.098(3) 0.075(3) 0.035(2) -0.005(2) 0.022(2) -0.026(3)
C17 0.091(3) 0.067(3) 0.037(2) 0.017(2) -0.002(2) -0.025(2)
C18 0.071(2) 0.046(2) 0.055(2) 0.019(2) -0.005(2) -0.009(2)
C19 0.051(2) 0.040(2) 0.038(2) 0.0051(15) 0.005(2) -0.002(2)
C20 0.037(2) 0.036(2) 0.038(2) 0.0094(14) 0.0095(14) -0.0018(13)
C21 0.038(2) 0.049(2) 0.037(2) 0.0137(15) 0.0022(14) -0.0086(15)
C22 0.041(2) 0.070(3) 0.063(2) 0.019(2) 0.007(2) -0.007(2)
C23 0.036(2) 0.101(4) 0.070(3) 0.032(3) 0.001(2) -0.026(2)
C24 0.069(3) 0.086(3) 0.052(2) 0.016(2) -0.006(2) -0.043(3)
C25 0.071(3) 0.061(2) 0.040(2) 0.005(2) 0.001(2) -0.032(2)
C26 0.049(2) 0.046(2) 0.033(2) 0.0126(15) 0.0014(15) -0.015(2)
C12 0.040(2) 0.031(2) 0.028(2) 0.0018(13) 0.0010(13) 0.0018(13)
C11 0.032(2) 0.035(2) 0.037(2) 0.0013(13) 0.0050(13) -0.0007(13)
C10 0.037(2) 0.056(2) 0.051(2) 0.007(2) 0.000(2) -0.003(2)
C9 0.029(2) 0.074(3) 0.082(3) 0.009(2) 0.001(2) -0.004(2)
C8 0.035(2) 0.077(3) 0.077(3) 0.002(2) 0.015(2) -0.011(2)
C7 0.043(2) 0.056(2) 0.051(2) 0.001(2) 0.014(2) -0.011(2)
C6 0.034(2) 0.032(2) 0.039(2) -0.0078(13) 0.0091(13) -0.0048(12)
O2 0.0535(15) 0.0506(14) 0.0492(14) -0.0128(11) 0.0146(11) -0.0148(11)

_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.9166(5) 7_665 ?
I1 I2 2.9167(5) . ?
Co1 O2 1.894(2) . ?
Co1 O2 1.894(2) 2 ?
Co1 N3 1.985(2) . ?
Co1 N3 1.986(2) 2 ?
Co2 O1 1.882(2) 2 ?
Co2 O1 1.882(2) . ?
Co2 N2 1.961(2) . ?
Co2 N2 1.961(2) 2 ?
Co2 N1 1.995(2) . ?
Co2 N1 1.995(2) 2 ?
O1 C6 1.312(3) . ?
N1 C5 1.326(4) . ?
N1 C1 1.351(4) . ?
N3 C20 1.295(4) . ?
N3 C13 1.483(3) . ?
N2 C12 1.296(3) . ?
N2 C13 1.502(3) . ?
C13 C14 1.518(4) . ?
C5 C4 1.382(4) . ?
C4 C3 1.366(5) . ?
C3 C2 1.374(5) . ?
C2 C1 1.370(4) . ?
C14 C15 1.382(4) . ?
C14 C19 1.398(4) . ?
C15 C16 1.389(5) . ?
C16 C17 1.355(6) . ?
C17 C18 1.379(6) . ?
C18 C19 1.370(4) . ?
C20 C21 1.440(4) . ?
C21 C22 1.408(5) . ?
C21 C26 1.415(5) . ?
C22 C23 1.384(5) . ?
C23 C24 1.374(6) . ?
C24 C25 1.352(6) . ?
C25 C26 1.420(4) . ?
C26 O2 1.310(4) . ?
C12 C11 1.419(4) . ?
C11 C10 1.412(4) . ?
C11 C6 1.412(4) . ?
C10 C9 1.362(5) . ?
C9 C8 1.396(5) . ?
C8 C7 1.365(5) . ?
C7 C6 1.405(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I2 I1 I2 180.0 7_665 . ?
O2 Co1 O2 111.97(14) . 2 ?
O2 Co1 N3 96.00(10) . . ?
O2 Co1 N3 121.50(9) 2 . ?
O2 Co1 N3 121.50(9) . 2 ?
O2 Co1 N3 96.00(10) 2 2 ?
N3 Co1 N3 111.82(13) . 2 ?
O1 Co2 O1 175.04(12) 2 . ?
O1 Co2 N2 89.26(8) 2 . ?
O1 Co2 N2 94.06(9) . . ?
O1 Co2 N2 94.06(9) 2 2 ?
O1 Co2 N2 89.26(8) . 2 ?
N2 Co2 N2 96.14(13) . 2 ?
O1 Co2 N1 87.66(9) 2 . ?
O1 Co2 N1 88.78(9) . . ?
N2 Co2 N1 87.84(9) . . ?
N2 Co2 N1 175.67(9) 2 . ?
O1 Co2 N1 88.78(9) 2 2 ?
O1 Co2 N1 87.66(9) . 2 ?
N2 Co2 N1 175.68(9) . 2 ?
N2 Co2 N1 87.84(9) 2 2 ?
N1 Co2 N1 88.22(13) . 2 ?
C6 O1 Co2 125.1(2) . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Co2 122.7(2) . . ?
C1 N1 Co2 119.4(2) . . ?
C20 N3 C13 116.1(2) . . ?
C20 N3 Co1 121.1(2) . . ?
C13 N3 Co1 122.8(2) . . ?
C12 N2 C13 119.3(2) . . ?
C12 N2 Co2 120.2(2) . . ?
C13 N2 Co2 119.7(2) . . ?
N3 C13 N2 107.2(2) . . ?
N3 C13 C14 110.7(2) . . ?
N2 C13 C14 116.8(2) . . ?
N1 C5 C4 122.7(3) . . ?
C3 C4 C5 119.1(3) . . ?
C4 C3 C2 118.9(3) . . ?
C1 C2 C3 119.3(3) . . ?
N1 C1 C2 122.2(3) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C13 117.4(3) . . ?
C19 C14 C13 124.6(3) . . ?
C14 C15 C16 120.9(4) . . ?
C17 C16 C15 119.8(4) . . ?
C16 C17 C18 120.5(3) . . ?
C19 C18 C17 120.0(4) . . ?
C18 C19 C14 120.7(3) . . ?
N3 C20 C21 127.6(3) . . ?
C22 C21 C26 118.8(3) . . ?
C22 C21 C20 116.8(3) . . ?
C26 C21 C20 124.4(3) . . ?
C23 C22 C21 121.1(4) . . ?
C24 C23 C22 119.4(4) . . ?
C25 C24 C23 121.7(4) . . ?
C24 C25 C26 120.9(4) . . ?
O2 C26 C21 123.8(3) . . ?
O2 C26 C25 118.0(3) . . ?
C21 C26 C25 118.2(3) . . ?
N2 C12 C11 127.4(3) . . ?
C10 C11 C6 119.2(3) . . ?
C10 C11 C12 117.6(3) . . ?
C6 C11 C12 122.9(2) . . ?
C9 C10 C11 121.3(3) . . ?
C10 C9 C8 119.0(3) . . ?
C7 C8 C9 121.4(3) . . ?
C8 C7 C6 120.7(3) . . ?
O1 C6 C7 117.9(3) . . ?
O1 C6 C11 123.7(3) . . ?
C7 C6 C11 118.3(3) . . ?
C26 O2 Co1 126.7(2) . . ?

_refine_diff_density_max    1.053
_refine_diff_density_min   -1.142
_refine_diff_density_rms    0.078