# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Ali Mahammad'
_publ_contact_author_email       'M ALI2062@YAHOO.COM'

_publ_section_title              
;
Geometrical isomers of [TEAH][Co(LSe)2].xH2O:
synthesis, structural, spectroscopic, computational and kinetic studies
;
loop_
_publ_author_name
'Ali Mahammad'
'Kalyan K. Das'
'Michael Drew'
'Atish Dipankar Jana'
Md.Mijanuddin
'Anup Pramanik'
;
A.Ray
;

#END

# Attachment 'trans-1.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 609794'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C62 H98 Co N O5 Se2'

_chemical_formula_weight         1154.26

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'
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'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           triclinic

_symmetry_space_group_name_H-M   P-1

loop_

_symmetry_equiv_pos_as_xyz

'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4294(17)

_cell_length_b                   13.837(2)

_cell_length_c                   19.810(4)

_cell_angle_alpha                90.238(14)

_cell_angle_beta                 98.366(15)

_cell_angle_gamma                106.126(13)

_cell_volume                     3234.6(9)

_cell_formula_units_Z            2

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    19210
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      30.11

_exptl_crystal_description       needle

_exptl_crystal_colour            reddish-brown
_exptl_crystal_size_max          0.26

_exptl_crystal_size_mid          0.03

_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.185

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             1224

_exptl_absorpt_coefficient_mu    1.434

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.777

_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_standards_number         n/a

_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'

_diffrn_measurement_method       '321 frames, counting time 10 s.'

_diffrn_standards_interval_count n/a

_diffrn_standards_interval_time  n/a

_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            19210

_diffrn_reflns_av_R_equivalents  0.0740

_diffrn_reflns_av_sigmaI/netI    0.2506

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       15

_diffrn_reflns_limit_k_min       -19

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -16

_diffrn_reflns_limit_l_max       27

_diffrn_reflns_theta_min         2.68

_diffrn_reflns_theta_max         30.11

_reflns_number_total             15144

_reflns_number_gt                5761

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'

_computing_cell_refinement       'Crysalis, Oxford Diffraction'

_computing_data_reduction        'Crysalis, Oxford Diffraction'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    PLATON(Spek,2004)

_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     
;

_refine_ls_weighting_details

w=1/[\s^2^(Fo^2^)+(0.1058P)^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         15144

_refine_ls_number_parameters     667

_refine_ls_number_restraints     24

_refine_ls_R_factor_all          0.2183

_refine_ls_R_factor_gt           0.1021

_refine_ls_wR_factor_ref         0.2568

_refine_ls_wR_factor_gt          0.2272

_refine_ls_goodness_of_fit_ref   0.979

_refine_ls_restrained_S_all      0.980

_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 0.06072(10) -0.10355(9) -0.24946(6) 0.0253(3) Uani 1 1 d . . .
O11 O -0.0638(5) -0.2206(4) -0.2707(3) 0.0305(14) Uani 1 1 d . . .
C12 C -0.1233(7) -0.2591(6) -0.2237(4) 0.028(2) Uani 1 1 d . . .
C13 C -0.2092(7) -0.3558(6) -0.2371(4) 0.031(2) Uani 1 1 d . . .
C14 C -0.1736(6) -0.2523(6) -0.1088(4) 0.0219(18) Uani 1 1 d U . .
H14 H -0.1617 -0.2168 -0.0671 0.026 Uiso 1 1 calc R . .
C15 C -0.2524(6) -0.3465(6) -0.1190(4) 0.0203(18) Uani 1 1 d . . .
C16 C -0.2691(7) -0.3937(6) -0.1837(4) 0.029(2) Uani 1 1 d . . .
H16 H -0.3244 -0.4553 -0.1919 0.035 Uiso 1 1 calc R . .
C17 C -0.1133(6) -0.2111(5) -0.1591(4) 0.0222(18) Uani 1 1 d . . .
C151 C -0.3207(7) -0.4009(6) -0.0649(4) 0.029(2) Uani 1 1 d . . .
C152 C -0.2887(8) -0.3408(7) 0.0039(4) 0.039(2) Uani 1 1 d . . .
H15A H -0.2079 -0.3225 0.0172 0.047 Uiso 1 1 calc R . .
H15B H -0.3246 -0.3813 0.0380 0.047 Uiso 1 1 calc R . .
H15C H -0.3134 -0.2810 -0.0004 0.047 Uiso 1 1 calc R . .
C153 C -0.4487(7) -0.4186(7) -0.0885(5) 0.041(2) Uani 1 1 d . . .
H15D H -0.4658 -0.3550 -0.0903 0.050 Uiso 1 1 calc R . .
H15E H -0.4903 -0.4599 -0.0568 0.050 Uiso 1 1 calc R . .
H15F H -0.4696 -0.4518 -0.1330 0.050 Uiso 1 1 calc R . .
C154 C -0.2963(8) -0.5024(6) -0.0520(5) 0.041(2) Uani 1 1 d . . .
H15G H -0.3144 -0.5422 -0.0940 0.050 Uiso 1 1 calc R . .
H15H H -0.3417 -0.5373 -0.0195 0.050 Uiso 1 1 calc R . .
H15I H -0.2176 -0.4913 -0.0342 0.050 Uiso 1 1 calc R . .
C171 C -0.2272(9) -0.4142(8) -0.3065(5) 0.048(3) Uani 1 1 d . . .
C172 C -0.1183(9) -0.4406(8) -0.3160(5) 0.058(3) Uani 1 1 d . . .
H17A H -0.1291 -0.4758 -0.3594 0.069 Uiso 1 1 calc R . .
H17B H -0.1003 -0.4826 -0.2801 0.069 Uiso 1 1 calc R . .
H17C H -0.0572 -0.3798 -0.3143 0.069 Uiso 1 1 calc R . .
C173 C -0.3229(10) -0.5136(8) -0.3101(5) 0.077(4) Uani 1 1 d . . .
H17D H -0.3473 -0.5379 -0.3569 0.093 Uiso 1 1 calc R . .
H17E H -0.3856 -0.5021 -0.2914 0.093 Uiso 1 1 calc R . .
H17F H -0.2954 -0.5628 -0.2844 0.093 Uiso 1 1 calc R . .
C174 C -0.2583(9) -0.3537(8) -0.3648(5) 0.061(3) Uani 1 1 d . . .
H17G H -0.1980 -0.2930 -0.3657 0.073 Uiso 1 1 calc R . .
H17H H -0.3265 -0.3369 -0.3592 0.073 Uiso 1 1 calc R . .
H17I H -0.2703 -0.3924 -0.4069 0.073 Uiso 1 1 calc R . .
O21 O -0.0290(5) -0.0192(4) -0.2846(3) 0.0316(15) Uani 1 1 d . . .
C22 C -0.0548(7) 0.0200(5) -0.1727(4) 0.0236(19) Uani 1 1 d . . .
C23 C -0.0579(7) 0.0400(6) -0.2411(4) 0.027(2) Uani 1 1 d . . .
C24 C -0.0958(7) 0.1226(6) -0.2646(5) 0.032(2) Uani 1 1 d . . .
C241 C -0.1007(9) 0.1512(7) -0.3403(5) 0.042(3) Uani 1 1 d . . .
C242 C -0.1849(9) 0.0634(8) -0.3855(5) 0.061(3) Uani 1 1 d . . .
H24A H -0.1889 0.0808 -0.4325 0.074 Uiso 1 1 calc R . .
H24B H -0.2586 0.0510 -0.3721 0.074 Uiso 1 1 calc R . .
H24C H -0.1596 0.0040 -0.3800 0.074 Uiso 1 1 calc R . .
C243 C -0.1303(9) 0.2558(7) -0.3515(5) 0.048(3) Uani 1 1 d U . .
H24D H -0.0662 0.3101 -0.3321 0.058 Uiso 1 1 calc R . .
H24E H -0.1942 0.2558 -0.3295 0.058 Uiso 1 1 calc R . .
H24F H -0.1482 0.2643 -0.3995 0.058 Uiso 1 1 calc R . .
C244 C 0.0147(8) 0.1686(7) -0.3634(5) 0.043(3) Uani 1 1 d . . .
H24G H 0.0365 0.1072 -0.3609 0.051 Uiso 1 1 calc R . .
H24H H 0.0699 0.2200 -0.3342 0.051 Uiso 1 1 calc R . .
H24I H 0.0103 0.1896 -0.4096 0.051 Uiso 1 1 calc R . .
C25 C -0.1191(7) 0.1833(6) -0.2155(5) 0.034(2) Uani 1 1 d . . .
H25 H -0.1388 0.2407 -0.2302 0.041 Uiso 1 1 calc R . .
C26 C -0.1152(7) 0.1646(6) -0.1457(4) 0.028(2) Uani 1 1 d . . .
C27 C -0.0804(6) 0.0807(6) -0.1257(4) 0.0232(19) Uani 1 1 d . . .
H27 H -0.0742 0.0653 -0.0799 0.028 Uiso 1 1 calc R . .
C261 C -0.1408(8) 0.2385(7) -0.0960(5) 0.039(2) Uani 1 1 d . . .
C262 C -0.1205(10) 0.2094(8) -0.0215(5) 0.057(3) Uani 1 1 d . . .
H26A H -0.1724 0.1452 -0.0158 0.069 Uiso 1 1 calc R . .
H26B H -0.1323 0.2594 0.0081 0.069 Uiso 1 1 calc R . .
H26C H -0.0441 0.2054 -0.0102 0.069 Uiso 1 1 calc R . .
C263 C -0.0634(9) 0.3444(7) -0.1008(6) 0.065(3) Uani 1 1 d . . .
H26D H 0.0126 0.3411 -0.1015 0.078 Uiso 1 1 calc R . .
H26E H -0.0647 0.3855 -0.0619 0.078 Uiso 1 1 calc R . .
H26F H -0.0893 0.3731 -0.1418 0.078 Uiso 1 1 calc R . .
C264 C -0.2651(8) 0.2426(8) -0.1139(5) 0.061(3) Uani 1 1 d . . .
H26G H -0.2745 0.2736 -0.1567 0.073 Uiso 1 1 calc R . .
H26H H -0.2826 0.2811 -0.0787 0.073 Uiso 1 1 calc R . .
H26I H -0.3152 0.1754 -0.1173 0.073 Uiso 1 1 calc R . .
Se2 Se 0.10684(8) -0.12022(6) -0.35751(4) 0.0302(3) Uani 1 1 d . . .
Se1 Se 0.00930(7) -0.08783(6) -0.14221(4) 0.0221(2) Uani 1 1 d . . .
C42 C 0.1695(7) -0.2293(7) -0.3294(4) 0.034(2) Uani 1 1 d . . .
C47 C 0.1898(7) -0.2916(6) -0.3803(4) 0.033(2) Uani 1 1 d . . .
H47 H 0.1867 -0.2735 -0.4256 0.040 Uiso 1 1 calc R . .
C461 C 0.2353(10) -0.4522(8) -0.4137(5) 0.052(3) Uani 1 1 d . . .
C462 C 0.1574(15) -0.5537(9) -0.4090(7) 0.134(8) Uani 1 1 d . . .
H46A H 0.0839 -0.5479 -0.4038 0.161 Uiso 1 1 calc R . .
H46B H 0.1863 -0.5856 -0.3703 0.161 Uiso 1 1 calc R . .
H46C H 0.1517 -0.5936 -0.4499 0.161 Uiso 1 1 calc R . .
C463 C 0.3567(12) -0.4565(12) -0.3990(7) 0.112(6) Uani 1 1 d . . .
H46D H 0.3665 -0.5085 -0.4278 0.134 Uiso 1 1 calc R . .
H46E H 0.3742 -0.4709 -0.3520 0.134 Uiso 1 1 calc R . .
H46F H 0.4066 -0.3928 -0.4080 0.134 Uiso 1 1 calc R . .
C464 C 0.2186(13) -0.4204(9) -0.4861(6) 0.089(5) Uani 1 1 d . . .
H46G H 0.1411 -0.4204 -0.4992 0.107 Uiso 1 1 calc R . .
H46H H 0.2365 -0.4667 -0.5159 0.107 Uiso 1 1 calc R . .
H46I H 0.2675 -0.3540 -0.4894 0.107 Uiso 1 1 calc R . .
C45 C 0.2203(8) -0.4010(6) -0.2923(4) 0.035(2) Uani 1 1 d . . .
H45 H 0.2408 -0.4588 -0.2794 0.042 Uiso 1 1 calc R . .
C44 C 0.2146(8) -0.3808(7) -0.3607(5) 0.040(2) Uani 1 1 d . . .
C43 C 0.1982(6) -0.3434(6) -0.2402(4) 0.0216(18) Uani 1 1 d . . .
C434 C 0.2208(8) -0.4845(6) -0.1599(4) 0.040(2) Uani 1 1 d . . .
H43A H 0.1547 -0.5360 -0.1802 0.048 Uiso 1 1 calc R . .
H43B H 0.2387 -0.4967 -0.1125 0.048 Uiso 1 1 calc R . .
H43C H 0.2835 -0.4853 -0.1829 0.048 Uiso 1 1 calc R . .
C431 C 0.1970(7) -0.3776(6) -0.1667(4) 0.028(2) Uani 1 1 d . . .
C432 C 0.0803(8) -0.3873(7) -0.1462(4) 0.042(2) Uani 1 1 d . . .
H43D H 0.0637 -0.3236 -0.1501 0.050 Uiso 1 1 calc R . .
H43E H 0.0804 -0.4072 -0.0998 0.050 Uiso 1 1 calc R . .
H43F H 0.0236 -0.4370 -0.1758 0.050 Uiso 1 1 calc R . .
C433 C 0.2885(8) -0.3011(7) -0.1168(4) 0.048(3) Uani 1 1 d . . .
H43G H 0.3618 -0.2956 -0.1290 0.057 Uiso 1 1 calc R . .
H43H H 0.2866 -0.3237 -0.0711 0.057 Uiso 1 1 calc R . .
H43I H 0.2739 -0.2365 -0.1191 0.057 Uiso 1 1 calc R . .
C421 C 0.1725(7) -0.2524(6) -0.2613(4) 0.028(2) Uani 1 1 d . . .
O41 O 0.1537(5) -0.1893(4) -0.2152(3) 0.0294(14) Uani 1 1 d . . .
O31 O 0.1876(4) 0.0140(4) -0.2289(3) 0.0253(13) Uani 1 1 d . . .
C33 C 0.2437(7) 0.0574(6) -0.2793(4) 0.026(2) Uani 1 1 d . . .
C32 C 0.2286(7) 0.0018(5) -0.3420(4) 0.0248(19) Uani 1 1 d . . .
C34 C 0.3180(7) 0.1549(6) -0.2708(4) 0.031(2) Uani 1 1 d . . .
C37 C 0.2849(8) 0.0444(6) -0.3955(4) 0.033(2) Uani 1 1 d . . .
H37 H 0.2720 0.0075 -0.4367 0.039 Uiso 1 1 calc R . .
C35 C 0.3740(7) 0.1935(6) -0.3252(4) 0.032(2) Uani 1 1 d . . .
H35 H 0.4237 0.2580 -0.3196 0.039 Uiso 1 1 calc R . .
C36 C 0.3594(8) 0.1399(6) -0.3884(4) 0.034(2) Uani 1 1 d . A .
C341 C 0.3350(7) 0.2197(6) -0.2049(4) 0.032(2) Uani 1 1 d . . .
C342 C 0.2217(8) 0.2406(6) -0.1957(5) 0.042(2) Uani 1 1 d . . .
H34A H 0.1969 0.2751 -0.2342 0.051 Uiso 1 1 calc R . .
H34B H 0.2325 0.2817 -0.1547 0.051 Uiso 1 1 calc R . .
H34C H 0.1654 0.1780 -0.1924 0.051 Uiso 1 1 calc R . .
C343 C 0.4223(9) 0.3243(7) -0.2066(5) 0.058(3) Uani 1 1 d . . .
H34D H 0.3992 0.3584 -0.2458 0.070 Uiso 1 1 calc R . .
H34E H 0.4955 0.3154 -0.2092 0.070 Uiso 1 1 calc R . .
H34F H 0.4262 0.3636 -0.1658 0.070 Uiso 1 1 calc R . .
C344 C 0.3757(8) 0.1686(7) -0.1419(4) 0.050(3) Uani 1 1 d . . .
H34G H 0.3888 0.2127 -0.1022 0.060 Uiso 1 1 calc R . .
H34H H 0.4449 0.1538 -0.1477 0.060 Uiso 1 1 calc R . .
H34I H 0.3191 0.1072 -0.1363 0.060 Uiso 1 1 calc R . .
C361 C 0.4196(7) 0.1888(6) -0.4470(4) 0.039(2) Uani 1 1 d D . .
C36A C 0.4742(17) 0.1152(13) -0.4803(10) 0.062(6) Uiso 0.50 1 d PD A 1
H36A H 0.4946 0.1398 -0.5233 0.074 Uiso 0.50 1 calc PR A 1
H36B H 0.4208 0.0496 -0.4876 0.074 Uiso 0.50 1 calc PR A 1
H36C H 0.5408 0.1110 -0.4505 0.074 Uiso 0.50 1 calc PR A 1
C36B C 0.5035(15) 0.2917(11) -0.4293(9) 0.055(6) Uiso 0.50 1 d PD A 1
H36D H 0.5684 0.2846 -0.3991 0.066 Uiso 0.50 1 calc PR A 1
H36E H 0.4682 0.3339 -0.4072 0.066 Uiso 0.50 1 calc PR A 1
H36F H 0.5269 0.3217 -0.4703 0.066 Uiso 0.50 1 calc PR A 1
C36C C 0.3214(13) 0.2029(14) -0.5042(9) 0.059(6) Uiso 0.50 1 d PD A 1
H36G H 0.2803 0.2431 -0.4854 0.071 Uiso 0.50 1 calc PR A 1
H36H H 0.2707 0.1381 -0.5197 0.071 Uiso 0.50 1 calc PR A 1
H36I H 0.3540 0.2359 -0.5420 0.071 Uiso 0.50 1 calc PR A 1
C36D C 0.4056(17) 0.2948(11) -0.4552(9) 0.054(6) Uiso 0.50 1 d PD A 2
H36J H 0.4347 0.3335 -0.4129 0.065 Uiso 0.50 1 calc PR A 2
H36K H 0.3267 0.2904 -0.4675 0.065 Uiso 0.50 1 calc PR A 2
H36L H 0.4464 0.3269 -0.4904 0.065 Uiso 0.50 1 calc PR A 2
C36E C 0.5513(13) 0.2008(15) -0.4230(10) 0.063(6) Uiso 0.50 1 d PD A 2
H36M H 0.5931 0.2287 -0.4589 0.076 Uiso 0.50 1 calc PR A 2
H36N H 0.5620 0.1360 -0.4129 0.076 Uiso 0.50 1 calc PR A 2
H36O H 0.5777 0.2449 -0.3829 0.076 Uiso 0.50 1 calc PR A 2
C36F C 0.3868(18) 0.1262(14) -0.5144(9) 0.071(7) Uiso 0.50 1 d PD A 2
H36P H 0.3104 0.1233 -0.5336 0.085 Uiso 0.50 1 calc PR A 2
H36Q H 0.3922 0.0593 -0.5062 0.085 Uiso 0.50 1 calc PR A 2
H36R H 0.4371 0.1568 -0.5457 0.085 Uiso 0.50 1 calc PR A 2
O100 O 0.3641(6) -0.0676(5) -0.1675(4) 0.065(2) Uani 1 1 d . . .
N5 N 0.5506(8) -0.1008(6) -0.2118(6) 0.075(3) Uani 1 1 d . . .
H5 H 0.4941 -0.0824 -0.1954 0.089 Uiso 1 1 calc R . .
C51 C 0.6248(10) -0.0071(9) -0.2334(7) 0.089(5) Uani 1 1 d . . .
H51A H 0.6812 -0.0237 -0.2567 0.107 Uiso 1 1 calc R . .
H51B H 0.6643 0.0350 -0.1932 0.107 Uiso 1 1 calc R . .
C52 C 0.5635(11) 0.0512(10) -0.2793(7) 0.102(5) Uani 1 1 d . . .
H52A H 0.5403 0.0175 -0.3237 0.122 Uiso 1 1 calc R . .
H52B H 0.6127 0.1174 -0.2831 0.122 Uiso 1 1 calc R . .
H52C H 0.4980 0.0564 -0.2608 0.122 Uiso 1 1 calc R . .
C61 C 0.4918(14) -0.1774(13) -0.2706(9) 0.138(8) Uani 1 1 d . . .
H61A H 0.4393 -0.2348 -0.2541 0.166 Uiso 1 1 calc R . .
H61B H 0.4494 -0.1472 -0.3051 0.166 Uiso 1 1 calc R . .
C62 C 0.577(2) -0.2092(15) -0.2994(12) 0.242(14) Uani 1 1 d . . .
H62A H 0.6390 -0.1517 -0.3038 0.290 Uiso 1 1 calc R . .
H62B H 0.5446 -0.2417 -0.3435 0.290 Uiso 1 1 calc R . .
H62C H 0.6028 -0.2556 -0.2699 0.290 Uiso 1 1 calc R . .
C71 C 0.6070(12) -0.1442(16) -0.1542(10) 0.155(10) Uani 1 1 d . . .
H71A H 0.6820 -0.1432 -0.1632 0.185 Uiso 1 1 calc R . .
H71B H 0.5645 -0.2141 -0.1516 0.185 Uiso 1 1 calc R . .
C72 C 0.6187(14) -0.0901(14) -0.0855(9) 0.155(9) Uani 1 1 d . . .
H72A H 0.6813 -0.0303 -0.0814 0.186 Uiso 1 1 calc R . .
H72B H 0.6318 -0.1337 -0.0495 0.186 Uiso 1 1 calc R . .
H72C H 0.5503 -0.0722 -0.0820 0.186 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 0.0216(6) 0.0197(5) 0.0372(6) 0.0048(5) 0.0090(5) 0.0077(5)
O11 0.025(4) 0.021(3) 0.043(4) 0.000(3) 0.007(3) 0.001(3)
C12 0.027(5) 0.019(4) 0.038(5) 0.010(4) 0.006(4) 0.005(4)
C13 0.020(5) 0.026(5) 0.045(6) 0.006(4) 0.005(4) 0.002(4)
C14 0.015(4) 0.027(4) 0.031(4) -0.007(3) 0.007(3) 0.016(4)
C15 0.013(4) 0.019(4) 0.036(5) 0.007(4) 0.011(4) 0.011(4)
C16 0.015(5) 0.020(4) 0.045(6) 0.003(4) 0.002(4) -0.004(4)
C17 0.013(4) 0.017(4) 0.038(5) 0.001(4) 0.011(4) 0.003(4)
C151 0.024(5) 0.025(5) 0.044(5) 0.011(4) 0.019(4) 0.010(4)
C152 0.038(6) 0.045(6) 0.040(6) 0.017(5) 0.025(4) 0.013(5)
C153 0.019(5) 0.042(6) 0.063(6) 0.018(5) 0.017(4) 0.001(4)
C154 0.037(6) 0.028(5) 0.063(7) 0.013(5) 0.014(5) 0.013(5)
C171 0.043(7) 0.053(7) 0.039(6) -0.006(5) 0.013(5) -0.004(6)
C172 0.061(8) 0.051(7) 0.054(7) -0.015(5) 0.016(6) 0.001(6)
C173 0.088(10) 0.069(8) 0.054(7) -0.035(6) 0.028(7) -0.020(8)
C174 0.053(8) 0.082(8) 0.035(6) -0.004(6) -0.001(5) 0.001(7)
O21 0.044(4) 0.035(4) 0.028(3) 0.005(3) 0.012(3) 0.027(3)
C22 0.025(5) 0.008(4) 0.037(5) 0.007(4) 0.006(4) 0.002(4)
C23 0.008(4) 0.031(5) 0.043(6) 0.006(4) 0.009(4) 0.006(4)
C24 0.020(5) 0.029(5) 0.051(6) 0.011(4) 0.016(4) 0.005(4)
C241 0.049(7) 0.047(6) 0.039(6) 0.019(5) 0.016(5) 0.023(6)
C242 0.059(8) 0.075(8) 0.053(7) -0.004(6) -0.010(6) 0.032(7)
C243 0.049(3) 0.050(3) 0.048(3) 0.0033(10) 0.0076(11) 0.0156(12)
C244 0.029(6) 0.054(6) 0.052(6) 0.030(5) 0.022(5) 0.015(5)
C25 0.031(6) 0.024(5) 0.060(6) 0.016(4) 0.018(5) 0.022(4)
C26 0.018(5) 0.024(5) 0.046(6) -0.004(4) 0.008(4) 0.009(4)
C27 0.011(4) 0.029(5) 0.036(5) 0.011(4) 0.006(4) 0.015(4)
C261 0.033(6) 0.032(5) 0.063(7) -0.001(5) 0.016(5) 0.020(5)
C262 0.078(9) 0.058(7) 0.053(7) -0.008(5) 0.023(6) 0.043(7)
C263 0.061(8) 0.030(6) 0.109(9) -0.016(6) 0.030(7) 0.015(6)
C264 0.036(6) 0.093(9) 0.069(7) -0.024(7) 0.007(5) 0.045(6)
Se2 0.0286(6) 0.0239(5) 0.0391(6) 0.0031(4) 0.0092(4) 0.0070(4)
Se1 0.0148(5) 0.0184(4) 0.0378(5) 0.0054(4) 0.0083(4) 0.0099(4)
C42 0.029(5) 0.039(6) 0.039(6) 0.004(4) 0.008(4) 0.017(5)
C47 0.032(6) 0.030(5) 0.043(6) 0.001(4) 0.018(4) 0.014(4)
C461 0.062(8) 0.045(7) 0.061(7) -0.006(6) 0.015(6) 0.030(6)
C462 0.22(2) 0.042(8) 0.132(13) -0.025(8) 0.106(13) -0.011(11)
C463 0.119(14) 0.158(15) 0.095(11) -0.021(10) 0.020(9) 0.097(12)
C464 0.156(15) 0.081(9) 0.061(8) 0.008(7) 0.041(9) 0.070(10)
C45 0.036(6) 0.027(5) 0.046(6) 0.007(4) 0.010(5) 0.014(5)
C44 0.040(6) 0.040(6) 0.048(6) 0.000(5) 0.015(5) 0.023(5)
C43 0.010(4) 0.020(4) 0.038(5) 0.007(4) 0.007(4) 0.007(4)
C434 0.045(6) 0.044(6) 0.040(5) 0.009(4) 0.018(5) 0.022(5)
C431 0.023(5) 0.024(5) 0.042(5) 0.001(4) 0.007(4) 0.014(4)
C432 0.048(7) 0.045(6) 0.042(6) 0.010(5) 0.018(5) 0.024(5)
C433 0.052(7) 0.050(6) 0.050(6) 0.009(5) 0.008(5) 0.030(6)
C421 0.025(5) 0.022(5) 0.041(6) 0.006(4) 0.014(4) 0.010(4)
O41 0.037(4) 0.024(3) 0.036(3) 0.010(3) 0.014(3) 0.020(3)
O31 0.024(3) 0.019(3) 0.035(3) 0.004(3) 0.010(3) 0.006(3)
C33 0.023(5) 0.031(5) 0.026(5) 0.005(4) 0.007(4) 0.008(4)
C32 0.024(5) 0.015(4) 0.044(5) 0.011(4) 0.011(4) 0.017(4)
C34 0.023(5) 0.029(5) 0.038(5) -0.009(4) 0.002(4) 0.004(4)
C37 0.039(6) 0.024(5) 0.038(5) 0.004(4) 0.010(4) 0.013(5)
C35 0.025(5) 0.026(5) 0.046(6) 0.002(4) 0.014(4) 0.006(4)
C36 0.036(6) 0.028(5) 0.033(5) 0.004(4) 0.003(4) -0.001(5)
C341 0.027(5) 0.026(5) 0.039(5) -0.004(4) 0.014(4) -0.002(4)
C342 0.039(6) 0.032(5) 0.061(6) -0.013(5) 0.013(5) 0.016(5)
C343 0.047(7) 0.049(7) 0.071(8) -0.016(6) 0.026(6) -0.008(6)
C344 0.043(7) 0.063(7) 0.050(6) -0.018(5) 0.007(5) 0.024(6)
C361 0.036(6) 0.032(5) 0.046(6) 0.000(4) 0.016(5) 0.003(5)
O100 0.040(4) 0.046(4) 0.111(6) 0.010(4) 0.006(4) 0.016(4)
N5 0.046(6) 0.036(5) 0.145(10) 0.021(6) 0.021(6) 0.015(5)
C51 0.036(8) 0.065(9) 0.156(14) 0.035(9) 0.000(8) 0.005(7)
C52 0.078(10) 0.090(10) 0.152(14) 0.062(10) 0.043(9) 0.033(9)
C61 0.081(13) 0.119(14) 0.208(19) -0.064(14) 0.060(13) -0.003(11)
C62 0.24(3) 0.16(2) 0.33(3) -0.08(2) 0.15(3) -0.01(2)
C71 0.042(9) 0.22(2) 0.22(2) 0.153(19) 0.030(12) 0.064(13)
C72 0.106(15) 0.164(18) 0.147(16) 0.083(15) -0.052(13) -0.004(13)

_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 O21 1.895(5) . ?
Co1 O11 1.900(5) . ?
Co1 O31 1.918(5) . ?
Co1 O41 1.935(5) . ?
Co1 Se2 2.3215(16) . ?
Co1 Se1 2.3320(16) . ?
O11 C12 1.297(9) . ?
C12 C17 1.413(10) . ?
C12 C13 1.456(11) . ?
C13 C16 1.403(11) . ?
C13 C171 1.547(12) . ?
C14 C17 1.364(10) . ?
C14 C15 1.390(10) . ?
C15 C16 1.396(10) . ?
C15 C151 1.534(10) . ?
C17 Se1 1.935(7) . ?
C151 C154 1.532(11) . ?
C151 C152 1.536(11) . ?
C151 C153 1.540(11) . ?
C171 C174 1.497(13) . ?
C171 C172 1.533(14) . ?
C171 C173 1.542(13) . ?
O21 C23 1.338(9) . ?
C22 C27 1.379(10) . ?
C22 C23 1.381(11) . ?
C22 Se1 1.937(8) . ?
C23 C24 1.409(11) . ?
C24 C25 1.395(11) . ?
C24 C241 1.550(12) . ?
C241 C244 1.523(12) . ?
C241 C242 1.544(12) . ?
C241 C243 1.598(12) . ?
C25 C26 1.404(11) . ?
C26 C27 1.388(10) . ?
C26 C261 1.543(11) . ?
C261 C263 1.524(12) . ?
C261 C262 1.535(12) . ?
C261 C264 1.551(12) . ?
Se2 C32 1.918(8) . ?
Se2 C42 1.931(9) . ?
C42 C421 1.385(11) . ?
C42 C47 1.420(11) . ?
C47 C44 1.396(12) . ?
C461 C462 1.481(15) . ?
C461 C464 1.503(14) . ?
C461 C463 1.513(16) . ?
C461 C44 1.535(12) . ?
C45 C44 1.381(11) . ?
C45 C43 1.405(11) . ?
C43 C421 1.432(10) . ?
C43 C431 1.533(11) . ?
C434 C431 1.590(11) . ?
C431 C432 1.533(11) . ?
C431 C433 1.546(11) . ?
C421 O41 1.349(9) . ?
O31 C33 1.348(9) . ?
C33 C34 1.401(11) . ?
C33 C32 1.420(10) . ?
C32 C37 1.397(11) . ?
C34 C35 1.397(11) . ?
C34 C341 1.535(11) . ?
C37 C36 1.381(11) . ?
C35 C36 1.415(11) . ?
C36 C361 1.530(11) . ?
C341 C344 1.528(12) . ?
C341 C342 1.549(11) . ?
C341 C343 1.553(11) . ?
C361 C36B 1.517(13) . ?
C361 C36F 1.527(13) . ?
C361 C36D 1.531(13) . ?
C361 C36A 1.562(13) . ?
C361 C36C 1.595(13) . ?
C361 C36E 1.598(13) . ?
N5 C71 1.471(16) . ?
N5 C51 1.473(13) . ?
N5 C61 1.525(16) . ?
C51 C52 1.483(15) . ?
C61 C62 1.44(2) . ?
C71 C72 1.52(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

O21 Co1 O11 91.6(2) . . ?
O21 Co1 O31 88.8(2) . . ?
O11 Co1 O31 179.2(3) . . ?
O21 Co1 O41 178.9(2) . . ?
O11 Co1 O41 88.7(2) . . ?
O31 Co1 O41 90.9(2) . . ?
O21 Co1 Se2 89.44(17) . . ?
O11 Co1 Se2 88.91(17) . . ?
O31 Co1 Se2 90.35(16) . . ?
O41 Co1 Se2 89.50(16) . . ?
O21 Co1 Se1 89.55(16) . . ?
O11 Co1 Se1 89.96(17) . . ?
O31 Co1 Se1 90.78(16) . . ?
O41 Co1 Se1 91.51(16) . . ?
Se2 Co1 Se1 178.47(7) . . ?
C12 O11 Co1 119.8(5) . . ?
O11 C12 C17 123.9(7) . . ?
O11 C12 C13 119.9(7) . . ?
C17 C12 C13 116.2(8) . . ?
C16 C13 C12 116.9(8) . . ?
C16 C13 C171 122.9(8) . . ?
C12 C13 C171 120.2(8) . . ?
C17 C14 C15 120.9(7) . . ?
C14 C15 C16 116.5(7) . . ?
C14 C15 C151 124.8(7) . . ?
C16 C15 C151 118.7(7) . . ?
C15 C16 C13 125.2(8) . . ?
C14 C17 C12 124.2(7) . . ?
C14 C17 Se1 121.4(6) . . ?
C12 C17 Se1 113.9(6) . . ?
C15 C151 C154 109.9(7) . . ?
C15 C151 C152 112.0(7) . . ?
C154 C151 C152 106.8(7) . . ?
C15 C151 C153 110.7(7) . . ?
C154 C151 C153 109.3(7) . . ?
C152 C151 C153 108.1(7) . . ?
C174 C171 C172 109.1(8) . . ?
C174 C171 C173 107.4(9) . . ?
C172 C171 C173 107.6(9) . . ?
C174 C171 C13 111.5(9) . . ?
C172 C171 C13 109.5(8) . . ?
C173 C171 C13 111.6(8) . . ?
C23 O21 Co1 119.0(5) . . ?
C27 C22 C23 122.9(7) . . ?
C27 C22 Se1 120.1(6) . . ?
C23 C22 Se1 116.4(6) . . ?
O21 C23 C22 121.0(7) . . ?
O21 C23 C24 120.5(8) . . ?
C22 C23 C24 118.4(8) . . ?
C25 C24 C23 116.9(8) . . ?
C25 C24 C241 121.0(8) . . ?
C23 C24 C241 121.9(8) . . ?
C244 C241 C242 107.7(8) . . ?
C244 C241 C24 111.1(8) . . ?
C242 C241 C24 108.9(8) . . ?
C244 C241 C243 104.4(8) . . ?
C242 C241 C243 112.8(8) . . ?
C24 C241 C243 111.8(8) . . ?
C24 C25 C26 125.2(8) . . ?
C27 C26 C25 115.3(7) . . ?
C27 C26 C261 124.1(8) . . ?
C25 C26 C261 120.5(8) . . ?
C22 C27 C26 121.0(8) . . ?
C263 C261 C262 107.3(8) . . ?
C263 C261 C26 110.1(8) . . ?
C262 C261 C26 111.8(7) . . ?
C263 C261 C264 107.9(8) . . ?
C262 C261 C264 108.8(8) . . ?
C26 C261 C264 110.8(8) . . ?
C32 Se2 C42 107.1(3) . . ?
C32 Se2 Co1 91.4(2) . . ?
C42 Se2 Co1 91.0(3) . . ?
C17 Se1 C22 106.3(3) . . ?
C17 Se1 Co1 91.8(2) . . ?
C22 Se1 Co1 90.5(2) . . ?
C421 C42 C47 123.5(8) . . ?
C421 C42 Se2 116.7(6) . . ?
C47 C42 Se2 118.7(7) . . ?
C44 C47 C42 118.3(8) . . ?
C462 C461 C464 108.9(10) . . ?
C462 C461 C463 109.7(11) . . ?
C464 C461 C463 105.9(10) . . ?
C462 C461 C44 108.5(9) . . ?
C464 C461 C44 114.3(9) . . ?
C463 C461 C44 109.6(9) . . ?
C44 C45 C43 126.7(8) . . ?
C45 C44 C47 117.3(8) . . ?
C45 C44 C461 122.1(9) . . ?
C47 C44 C461 120.6(9) . . ?
C45 C43 C421 115.1(8) . . ?
C45 C43 C431 122.4(7) . . ?
C421 C43 C431 122.5(7) . . ?
C432 C431 C43 109.8(7) . . ?
C432 C431 C433 109.2(7) . . ?
C43 C431 C433 110.6(7) . . ?
C432 C431 C434 107.9(7) . . ?
C43 C431 C434 110.9(7) . . ?
C433 C431 C434 108.4(7) . . ?
O41 C421 C42 120.6(7) . . ?
O41 C421 C43 120.3(7) . . ?
C42 C421 C43 119.1(7) . . ?
C421 O41 Co1 116.7(5) . . ?
C33 O31 Co1 119.8(5) . . ?
O31 C33 C34 121.8(7) . . ?
O31 C33 C32 118.9(7) . . ?
C34 C33 C32 119.3(7) . . ?
C37 C32 C33 120.6(7) . . ?
C37 C32 Se2 120.5(6) . . ?
C33 C32 Se2 117.6(6) . . ?
C35 C34 C33 117.9(7) . . ?
C35 C34 C341 120.4(8) . . ?
C33 C34 C341 121.6(8) . . ?
C36 C37 C32 121.4(8) . . ?
C34 C35 C36 123.8(8) . . ?
C37 C36 C35 117.0(8) . . ?
C37 C36 C361 122.1(8) . . ?
C35 C36 C361 120.9(8) . . ?
C344 C341 C34 112.0(7) . . ?
C344 C341 C342 108.9(7) . . ?
C34 C341 C342 109.5(7) . . ?
C344 C341 C343 107.4(8) . . ?
C34 C341 C343 112.6(7) . . ?
C342 C341 C343 106.3(7) . . ?
C36B C361 C36F 129.8(13) . . ?
C36B C361 C36 115.1(10) . . ?
C36F C361 C36 115.1(11) . . ?
C36B C361 C36D 48.9(9) . . ?
C36F C361 C36D 112.5(10) . . ?
C36 C361 C36D 109.2(10) . . ?
C36B C361 C36A 111.7(10) . . ?
C36F C361 C36A 47.3(9) . . ?
C36 C361 C36A 110.9(10) . . ?
C36D C361 C36A 139.8(12) . . ?
C36B C361 C36C 107.5(10) . . ?
C36F C361 C36C 58.8(9) . . ?
C36 C361 C36C 105.3(10) . . ?
C36D C361 C36C 62.2(9) . . ?
C36A C361 C36C 105.6(9) . . ?
C36B C361 C36E 58.8(9) . . ?
C36F C361 C36E 106.3(10) . . ?
C36 C361 C36E 105.8(10) . . ?
C36D C361 C36E 107.4(10) . . ?
C36A C361 C36E 62.0(9) . . ?
C36C C361 C36E 148.9(12) . . ?
C71 N5 C51 112.7(11) . . ?
C71 N5 C61 113.0(13) . . ?
C51 N5 C61 113.6(12) . . ?
N5 C51 C52 113.8(10) . . ?
C62 C61 N5 108.5(15) . . ?
N5 C71 C72 114.3(16) . . ?

_diffrn_measured_fraction_theta_max 0.795

_diffrn_reflns_theta_full        30.11

_diffrn_measured_fraction_theta_full 0.795

_refine_diff_density_max         3.318

_refine_diff_density_min         -1.135

_refine_diff_density_rms         0.144

_publ_section_references         

;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.

University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 656611'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;

?

;

_chemical_name_common            ?

_chemical_melting_point          ?

_chemical_formula_moiety         ?

_chemical_formula_sum            'C62 H98 Co N O7 Se2'

_chemical_formula_weight         1186.26

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'
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'
Se Se -0.0929 2.2259 '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'

_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                   13.4883(12)

_cell_length_b                   22.5226(15)

_cell_length_c                   22.105(2)

_cell_angle_alpha                90.00

_cell_angle_beta                 93.774(8)

_cell_angle_gamma                90.00

_cell_volume                     6700.8(10)

_cell_formula_units_Z            4

_cell_measurement_temperature    150(2)

_cell_measurement_reflns_used    43902
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      30.00

_exptl_crystal_description       needle

_exptl_crystal_colour            pink

_exptl_crystal_size_max          0.22

_exptl_crystal_size_mid          0.04

_exptl_crystal_size_min          0.03

_exptl_crystal_density_meas      ?

_exptl_crystal_density_diffrn    1.176

_exptl_crystal_density_method    'not measured'

_exptl_crystal_F_000             2512

_exptl_absorpt_coefficient_mu    1.388

_exptl_absorpt_correction_type   empirical

_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.882

_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;

?

;

_diffrn_ambient_temperature      150(2)

_diffrn_radiation_wavelength     0.71073

_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'

_diffrn_radiation_monochromator  graphite

_diffrn_standards_number         n/a

_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'

_diffrn_measurement_method       '321 frames, counting time 10 s.'

_diffrn_standards_interval_count n/a

_diffrn_standards_interval_time  n/a

_diffrn_standards_decay_%        n/a

_diffrn_reflns_number            43902

_diffrn_reflns_av_R_equivalents  0.0852

_diffrn_reflns_av_sigmaI/netI    0.6201

_diffrn_reflns_limit_h_min       -17

_diffrn_reflns_limit_h_max       18

_diffrn_reflns_limit_k_min       -31

_diffrn_reflns_limit_k_max       19

_diffrn_reflns_limit_l_min       -30

_diffrn_reflns_limit_l_max       31

_diffrn_reflns_theta_min         2.48

_diffrn_reflns_theta_max         30.00

_reflns_number_total             19060

_reflns_number_gt                4674

_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'

_computing_cell_refinement       'Crysalis, Oxford Diffraction'

_computing_data_reduction        'Crysalis, Oxford Diffraction'

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'

_computing_molecular_graphics    PLATON(Spek,2004)

_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     
;

_refine_ls_weighting_details

w=1/[\s^2^(Fo^2^)+(0.0414P)^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         19060

_refine_ls_number_parameters     669

_refine_ls_number_restraints     6

_refine_ls_R_factor_all          0.2102

_refine_ls_R_factor_gt           0.0697

_refine_ls_wR_factor_ref         0.1720

_refine_ls_wR_factor_gt          0.1579

_refine_ls_goodness_of_fit_ref   0.965

_refine_ls_restrained_S_all      0.971

_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 0.17507(6) 0.88326(4) 0.70373(4) 0.0330(3) Uani 1 1 d . . .
Se1 Se 0.20729(5) 0.83900(3) 0.61241(3) 0.0347(2) Uani 1 1 d . . .
Se2 Se 0.03126(5) 0.93225(3) 0.66865(3) 0.0363(2) Uani 1 1 d . . .
C12 C 0.0753(5) 0.7735(3) 0.6800(3) 0.0372(18) Uani 1 1 d . . .
C13 C 0.0060(5) 0.7298(3) 0.6902(3) 0.0357(18) Uani 1 1 d . . .
C14 C -0.0072(5) 0.6855(3) 0.6492(3) 0.0346(17) Uani 1 1 d . . .
H14 H -0.0537 0.6562 0.6563 0.042 Uiso 1 1 calc R . .
C15 C 0.0467(5) 0.6811(3) 0.5953(3) 0.0371(18) Uani 1 1 d . . .
C16 C 0.1139(4) 0.7272(3) 0.5862(3) 0.0367(18) Uani 1 1 d . . .
H16 H 0.1491 0.7284 0.5514 0.044 Uiso 1 1 calc R . .
C17 C 0.1267(5) 0.7704(2) 0.6297(3) 0.0267(16) Uani 1 1 d . . .
C27 C 0.3382(4) 0.8173(2) 0.6411(3) 0.0254(15) Uani 1 1 d . . .
C26 C 0.4100(5) 0.8030(2) 0.6019(3) 0.0330(17) Uani 1 1 d . . .
H26 H 0.3925 0.7990 0.5607 0.040 Uiso 1 1 calc R . .
C25 C 0.5095(5) 0.7943(3) 0.6236(3) 0.0392(18) Uani 1 1 d . . .
C24 C 0.5308(5) 0.8049(2) 0.6863(3) 0.0315(16) Uani 1 1 d . . .
H24 H 0.5958 0.7992 0.7019 0.038 Uiso 1 1 calc R . .
C23 C 0.4625(5) 0.8230(2) 0.7253(3) 0.0274(16) Uani 1 1 d . . .
C22 C 0.3597(5) 0.8300(2) 0.7030(3) 0.0321(17) Uani 1 1 d . . .
C32 C 0.2106(5) 0.9918(3) 0.6476(3) 0.0325(17) Uani 1 1 d . . .
C33 C 0.2680(5) 1.0353(3) 0.6184(3) 0.0256(15) Uani 1 1 d . . .
C34 C 0.2191(5) 1.0817(3) 0.5880(3) 0.0400(19) Uani 1 1 d . . .
H34 H 0.2580 1.1114 0.5723 0.048 Uiso 1 1 calc R . .
C35 C 0.1146(6) 1.0874(3) 0.5788(3) 0.0410(19) Uani 1 1 d . . .
C36 C 0.0620(5) 1.0437(3) 0.6036(3) 0.0421(19) Uani 1 1 d . . .
H36 H -0.0068 1.0440 0.5970 0.051 Uiso 1 1 calc R . .
C37 C 0.1059(5) 0.9978(3) 0.6388(3) 0.0348(17) Uani 1 1 d . . .
C47 C -0.0007(5) 0.9516(3) 0.7516(3) 0.0371(18) Uani 1 1 d . . .
C46 C -0.0945(5) 0.9708(3) 0.7614(3) 0.0373(18) Uani 1 1 d . . .
H45 H -0.1405 0.9776 0.7289 0.045 Uiso 1 1 calc R . .
C45 C -0.1200(5) 0.9803(2) 0.8208(3) 0.0320(17) Uani 1 1 d . . .
C44 C -0.0501(5) 0.9617(3) 0.8651(3) 0.0447(19) Uani 1 1 d . . .
H44 H -0.0671 0.9651 0.9050 0.054 Uiso 1 1 calc R . .
C43 C 0.0424(5) 0.9385(3) 0.8562(3) 0.0374(18) Uani 1 1 d . . .
C42 C 0.0664(5) 0.9340(3) 0.7964(3) 0.0267(15) Uani 1 1 d . . .
C131 C -0.0569(5) 0.7330(3) 0.7457(4) 0.050(2) Uani 1 1 d . . .
C132 C 0.0052(6) 0.7271(3) 0.8048(3) 0.062(2) Uani 1 1 d . . .
H13A H -0.0371 0.7290 0.8380 0.092 Uiso 1 1 calc R . .
H13B H 0.0528 0.7588 0.8083 0.092 Uiso 1 1 calc R . .
H13C H 0.0395 0.6897 0.8057 0.092 Uiso 1 1 calc R . .
C133 C -0.1191(5) 0.7919(3) 0.7453(3) 0.059(2) Uani 1 1 d . . .
H13D H -0.1622 0.7936 0.7090 0.088 Uiso 1 1 calc R . .
H13E H -0.0749 0.8253 0.7466 0.088 Uiso 1 1 calc R . .
H13F H -0.1582 0.7927 0.7801 0.088 Uiso 1 1 calc R . .
C134 C -0.1343(5) 0.6822(3) 0.7462(3) 0.062(2) Uani 1 1 d . . .
H13G H -0.1735 0.6817 0.7084 0.094 Uiso 1 1 calc R . .
H13H H -0.1769 0.6885 0.7788 0.094 Uiso 1 1 calc R . .
H13I H -0.1006 0.6449 0.7519 0.094 Uiso 1 1 calc R . .
C151 C 0.0256(6) 0.6280(3) 0.5514(3) 0.0395(19) Uani 1 1 d . . .
C152 C -0.0788(6) 0.6311(3) 0.5246(4) 0.077(3) Uani 1 1 d . . .
H15A H -0.0943 0.5954 0.5022 0.116 Uiso 1 1 calc R . .
H15B H -0.0860 0.6647 0.4980 0.116 Uiso 1 1 calc R . .
H15C H -0.1234 0.6351 0.5565 0.116 Uiso 1 1 calc R . .
C153 C 0.0956(6) 0.6315(3) 0.4970(3) 0.083(3) Uani 1 1 d . . .
H15D H 0.1637 0.6299 0.5126 0.124 Uiso 1 1 calc R . .
H15E H 0.0837 0.6680 0.4753 0.124 Uiso 1 1 calc R . .
H15F H 0.0820 0.5985 0.4702 0.124 Uiso 1 1 calc R . .
C154 C 0.0419(6) 0.5692(3) 0.5857(4) 0.077(3) Uani 1 1 d . . .
H15G H 0.1107 0.5655 0.5992 0.116 Uiso 1 1 calc R . .
H15H H 0.0233 0.5367 0.5592 0.116 Uiso 1 1 calc R . .
H15I H 0.0019 0.5685 0.6200 0.116 Uiso 1 1 calc R . .
C251 C 0.5926(6) 0.7836(3) 0.5833(4) 0.059(2) Uani 1 1 d . . .
C252 C 0.5553(6) 0.7767(4) 0.5175(4) 0.086(3) Uani 1 1 d . . .
H25A H 0.6108 0.7744 0.4926 0.129 Uiso 1 1 calc R . .
H25B H 0.5148 0.8103 0.5054 0.129 Uiso 1 1 calc R . .
H25C H 0.5165 0.7410 0.5128 0.129 Uiso 1 1 calc R . .
C253 C 0.6514(6) 0.7267(4) 0.6008(4) 0.097(3) Uani 1 1 d . . .
H25D H 0.7019 0.7206 0.5728 0.146 Uiso 1 1 calc R . .
H25E H 0.6070 0.6934 0.5994 0.146 Uiso 1 1 calc R . .
H25F H 0.6818 0.7308 0.6410 0.146 Uiso 1 1 calc R . .
C254 C 0.6616(6) 0.8377(3) 0.5850(4) 0.075(3) Uani 1 1 d . . .
H25G H 0.7177 0.8295 0.5617 0.112 Uiso 1 1 calc R . .
H25H H 0.6844 0.8460 0.6262 0.112 Uiso 1 1 calc R . .
H25I H 0.6262 0.8714 0.5681 0.112 Uiso 1 1 calc R . .
C231 C 0.4913(5) 0.8365(3) 0.7923(3) 0.0369(17) Uani 1 1 d . . .
C232 C 0.4279(5) 0.8013(3) 0.8372(3) 0.053(2) Uani 1 1 d . . .
H23A H 0.4474 0.8128 0.8781 0.080 Uiso 1 1 calc R . .
H23B H 0.4387 0.7595 0.8325 0.080 Uiso 1 1 calc R . .
H23C H 0.3587 0.8101 0.8286 0.080 Uiso 1 1 calc R . .
C233 C 0.6031(5) 0.8231(3) 0.8078(3) 0.057(2) Uani 1 1 d . . .
H23D H 0.6175 0.8263 0.8508 0.086 Uiso 1 1 calc R . .
H23E H 0.6430 0.8510 0.7873 0.086 Uiso 1 1 calc R . .
H23F H 0.6180 0.7835 0.7949 0.086 Uiso 1 1 calc R . .
C234 C 0.4707(4) 0.9029(2) 0.8070(3) 0.044(2) Uani 1 1 d . . .
H23G H 0.4949 0.9114 0.8480 0.066 Uiso 1 1 calc R . .
H23H H 0.4005 0.9103 0.8026 0.066 Uiso 1 1 calc R . .
H23I H 0.5041 0.9279 0.7797 0.066 Uiso 1 1 calc R . .
C331 C 0.3796(5) 1.0298(3) 0.6212(3) 0.0427(19) Uani 1 1 d . . .
C332 C 0.4283(5) 1.0319(3) 0.6857(3) 0.058(2) Uani 1 1 d . . .
H33A H 0.4126 1.0689 0.7044 0.087 Uiso 1 1 calc R . .
H33B H 0.4991 1.0283 0.6843 0.087 Uiso 1 1 calc R . .
H33C H 0.4038 0.9996 0.7090 0.087 Uiso 1 1 calc R . .
C333 C 0.4106(6) 0.9733(3) 0.5892(4) 0.078(3) Uani 1 1 d . . .
H33D H 0.3835 0.9737 0.5479 0.117 Uiso 1 1 calc R . .
H33E H 0.3861 0.9393 0.6096 0.117 Uiso 1 1 calc R . .
H33F H 0.4818 0.9715 0.5898 0.117 Uiso 1 1 calc R . .
C334 C 0.4287(5) 1.0807(3) 0.5856(3) 0.062(2) Uani 1 1 d . . .
H33G H 0.4071 1.0781 0.5434 0.093 Uiso 1 1 calc R . .
H33H H 0.4996 1.0769 0.5902 0.093 Uiso 1 1 calc R . .
H33I H 0.4094 1.1184 0.6014 0.093 Uiso 1 1 calc R . .
C351 C 0.0675(6) 1.1345(3) 0.5391(4) 0.053(2) Uani 1 1 d . . .
C352 C -0.0310(7) 1.1514(4) 0.5574(4) 0.093(3) Uani 1 1 d . . .
H35A H -0.0536 1.1860 0.5352 0.140 Uiso 1 1 calc R . .
H35B H -0.0272 1.1599 0.6000 0.140 Uiso 1 1 calc R . .
H35C H -0.0767 1.1193 0.5490 0.140 Uiso 1 1 calc R . .
C353 C 0.1278(6) 1.1938(3) 0.5446(3) 0.067(2) Uani 1 1 d . . .
H35D H 0.1902 1.1889 0.5267 0.101 Uiso 1 1 calc R . .
H35E H 0.1396 1.2041 0.5866 0.101 Uiso 1 1 calc R . .
H35F H 0.0906 1.2249 0.5239 0.101 Uiso 1 1 calc R . .
C354 C 0.0603(7) 1.1150(3) 0.4723(3) 0.082(3) Uani 1 1 d . . .
C451 C -0.2234(5) 1.0056(3) 0.8371(3) 0.0400(18) Uani 1 1 d . . .
C452 C -0.2925(5) 1.0113(3) 0.7808(3) 0.060(2) Uani 1 1 d . . .
H45A H -0.2621 1.0358 0.7517 0.090 Uiso 1 1 calc R . .
H45B H -0.3538 1.0291 0.7912 0.090 Uiso 1 1 calc R . .
H45C H -0.3056 0.9727 0.7637 0.090 Uiso 1 1 calc R . .
C453 C -0.2059(5) 1.0668(3) 0.8638(3) 0.059(2) Uani 1 1 d . . .
H45D H -0.1848 1.0932 0.8331 0.088 Uiso 1 1 calc R . .
H45E H -0.1555 1.0648 0.8965 0.088 Uiso 1 1 calc R . .
H45F H -0.2665 1.0814 0.8789 0.088 Uiso 1 1 calc R . .
C454 C -0.2669(5) 0.9649(3) 0.8830(3) 0.059(2) Uani 1 1 d . . .
H45G H -0.2242 0.9643 0.9194 0.089 Uiso 1 1 calc R . .
H45H H -0.2728 0.9255 0.8666 0.089 Uiso 1 1 calc R . .
H45I H -0.3314 0.9791 0.8919 0.089 Uiso 1 1 calc R . .
C421 C 0.1062(5) 0.9153(3) 0.9067(3) 0.0410(19) Uani 1 1 d . . .
C422 C 0.2032(6) 0.9492(3) 0.9186(3) 0.072(3) Uani 1 1 d . . .
H42A H 0.2392 0.9494 0.8825 0.108 Uiso 1 1 calc R . .
H42B H 0.2427 0.9304 0.9508 0.108 Uiso 1 1 calc R . .
H42C H 0.1890 0.9893 0.9299 0.108 Uiso 1 1 calc R . .
C423 C 0.1357(5) 0.8500(3) 0.8968(3) 0.060(2) Uani 1 1 d . . .
H42D H 0.1777 0.8476 0.8635 0.090 Uiso 1 1 calc R . .
H42E H 0.0770 0.8267 0.8879 0.090 Uiso 1 1 calc R . .
H42F H 0.1707 0.8351 0.9329 0.090 Uiso 1 1 calc R . .
C424 C 0.0646(6) 0.9164(3) 0.9674(4) 0.090(3) Uani 1 1 d . . .
H42G H 0.1142 0.9032 0.9975 0.135 Uiso 1 1 calc R . .
H42H H 0.0080 0.8906 0.9672 0.135 Uiso 1 1 calc R . .
H42I H 0.0448 0.9561 0.9765 0.135 Uiso 1 1 calc R . .
O11 O 0.0940(3) 0.81682(16) 0.72303(18) 0.0310(11) Uani 1 1 d . . .
O21 O 0.2918(3) 0.84745(17) 0.73857(18) 0.0318(11) Uani 1 1 d . . .
O31 O 0.2529(3) 0.95038(16) 0.68055(18) 0.0289(11) Uani 1 1 d . . .
O41 O 0.1567(3) 0.91706(16) 0.78284(18) 0.0344(11) Uani 1 1 d . . .
N5 N 0.1326(5) 1.1227(3) 0.7932(3) 0.0628(19) Uani 1 1 d D . .
C51 C 0.0449(7) 1.1030(4) 0.7583(4) 0.092(3) Uani 1 1 d D . .
H51A H 0.0185 1.0691 0.7791 0.110 Uiso 1 1 calc R . .
H51B H 0.0653 1.0889 0.7196 0.110 Uiso 1 1 calc R . .
C52 C -0.0404(6) 1.1472(3) 0.7455(4) 0.076(3) Uani 1 1 d D . .
H52A H -0.0951 1.1275 0.7240 0.114 Uiso 1 1 calc R . .
H52B H -0.0181 1.1794 0.7214 0.114 Uiso 1 1 calc R . .
H52C H -0.0614 1.1625 0.7832 0.114 Uiso 1 1 calc R . .
C61 C 0.1783(9) 1.1791(4) 0.7945(6) 0.184(8) Uani 1 1 d D . .
H61A H 0.2256 1.1832 0.8292 0.221 Uiso 1 1 calc R . .
H61B H 0.1295 1.2107 0.7952 0.221 Uiso 1 1 calc R . .
C62 C 0.2343(8) 1.1789(4) 0.7303(4) 0.121(5) Uani 1 1 d D . .
H62A H 0.2574 1.2183 0.7221 0.181 Uiso 1 1 calc R . .
H62B H 0.1884 1.1663 0.6978 0.181 Uiso 1 1 calc R . .
H62C H 0.2898 1.1522 0.7337 0.181 Uiso 1 1 calc R . .
C71 C 0.0856(9) 1.1218(6) 0.8574(5) 0.151(6) Uani 1 1 d D . .
H71A H 0.0366 1.1533 0.8566 0.182 Uiso 1 1 calc R . .
H71B H 0.0493 1.0847 0.8595 0.182 Uiso 1 1 calc R . .
C72 C 0.1390(9) 1.1269(4) 0.9084(5) 0.122(5) Uani 1 1 d D . .
H72A H 0.0960 1.1308 0.9411 0.183 Uiso 1 1 calc R . .
H72B H 0.1806 1.1614 0.9070 0.183 Uiso 1 1 calc R . .
H72C H 0.1798 1.0922 0.9148 0.183 Uiso 1 1 calc R . .
O101 O -0.7185(4) 1.8011(2) 0.4250(3) 0.096(2) Uiso 1 1 d . . .
O100 O -0.7451(3) 2.02531(19) 0.7933(2) 0.0546(14) Uiso 1 1 d . . .
O102 O -0.7335(4) 1.9206(2) 0.3893(3) 0.094(2) Uiso 1 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

Co1 0.0332(6) 0.0271(5) 0.0386(6) 0.0002(5) 0.0029(5) -0.0005(4)
Se1 0.0369(4) 0.0282(4) 0.0391(5) 0.0012(3) 0.0034(3) -0.0017(3)
Se2 0.0361(4) 0.0328(4) 0.0397(5) -0.0028(4) 0.0004(4) -0.0005(3)
C12 0.035(5) 0.032(4) 0.045(5) 0.003(4) 0.002(4) -0.002(4)
C13 0.032(4) 0.039(4) 0.036(5) -0.004(4) -0.001(4) 0.002(4)
C14 0.036(4) 0.030(4) 0.038(4) 0.004(3) 0.006(4) 0.000(3)
C15 0.032(4) 0.026(4) 0.052(5) 0.008(4) -0.007(4) -0.009(3)
C16 0.024(4) 0.040(4) 0.045(5) 0.005(4) -0.011(4) 0.002(3)
C17 0.032(4) 0.014(3) 0.033(4) -0.013(3) -0.002(3) 0.000(3)
C27 0.029(4) 0.027(3) 0.022(4) -0.004(3) 0.014(3) -0.008(3)
C26 0.032(4) 0.031(4) 0.036(4) 0.005(3) 0.006(4) -0.003(3)
C25 0.039(5) 0.032(4) 0.048(5) -0.003(4) 0.009(4) 0.001(3)
C24 0.025(4) 0.029(4) 0.041(4) 0.003(3) 0.009(4) 0.006(3)
C23 0.027(4) 0.025(4) 0.031(4) -0.001(3) 0.006(3) 0.003(3)
C22 0.037(5) 0.012(3) 0.048(5) 0.001(3) 0.010(4) 0.000(3)
C32 0.042(5) 0.029(4) 0.026(4) -0.010(3) -0.003(4) 0.003(4)
C33 0.036(4) 0.022(3) 0.020(4) 0.001(3) 0.004(3) -0.006(3)
C34 0.058(5) 0.020(4) 0.044(5) 0.005(3) 0.014(4) -0.004(4)
C35 0.056(6) 0.033(4) 0.035(5) 0.006(3) 0.006(4) -0.002(4)
C36 0.037(5) 0.042(4) 0.046(5) -0.006(4) -0.003(4) 0.017(4)
C37 0.035(4) 0.026(4) 0.043(5) 0.002(3) 0.010(4) 0.003(3)
C47 0.012(3) 0.050(4) 0.050(5) 0.004(4) 0.009(4) -0.002(3)
C46 0.048(5) 0.034(4) 0.029(4) 0.001(3) -0.002(4) -0.010(4)
C45 0.039(5) 0.019(3) 0.037(5) 0.001(3) -0.003(4) -0.001(3)
C44 0.063(6) 0.035(4) 0.036(5) -0.002(4) 0.001(4) 0.008(4)
C43 0.041(5) 0.029(4) 0.041(5) -0.017(4) -0.010(4) 0.012(3)
C42 0.016(4) 0.033(4) 0.031(4) -0.012(3) 0.005(3) -0.006(3)
C131 0.045(5) 0.051(5) 0.055(6) -0.007(4) 0.005(5) -0.021(4)
C132 0.073(6) 0.073(6) 0.040(5) -0.012(4) 0.009(5) -0.009(5)
C133 0.050(5) 0.041(4) 0.087(6) 0.007(4) 0.023(5) 0.008(4)
C134 0.087(7) 0.046(5) 0.059(6) -0.006(4) 0.038(5) -0.010(5)
C151 0.048(5) 0.039(4) 0.034(4) -0.012(4) 0.020(4) -0.009(4)
C152 0.082(7) 0.079(6) 0.068(6) -0.003(5) -0.006(6) -0.033(5)
C153 0.120(8) 0.060(6) 0.066(6) -0.014(5) -0.010(6) -0.030(5)
C154 0.083(7) 0.056(5) 0.094(7) -0.017(5) 0.018(6) -0.013(5)
C251 0.076(7) 0.056(5) 0.048(6) 0.008(5) 0.013(5) 0.017(5)
C252 0.056(6) 0.120(8) 0.085(8) 0.014(6) 0.033(6) 0.011(6)
C253 0.098(8) 0.100(7) 0.097(8) 0.037(6) 0.037(6) 0.038(6)
C254 0.070(6) 0.084(6) 0.072(6) -0.012(5) 0.014(5) -0.023(5)
C231 0.043(5) 0.028(4) 0.042(5) 0.003(4) 0.012(4) -0.006(4)
C232 0.054(5) 0.042(4) 0.063(6) 0.000(4) 0.008(5) -0.001(4)
C233 0.042(5) 0.054(5) 0.074(6) 0.003(4) -0.013(4) 0.006(4)
C234 0.031(4) 0.034(4) 0.062(5) -0.016(4) -0.021(4) 0.009(3)
C331 0.039(5) 0.039(4) 0.051(5) -0.002(4) 0.015(4) -0.005(4)
C332 0.045(5) 0.054(5) 0.074(6) 0.018(5) -0.002(5) -0.009(4)
C333 0.081(7) 0.056(6) 0.099(8) 0.011(5) 0.022(6) -0.005(5)
C334 0.060(6) 0.049(5) 0.077(6) 0.017(4) 0.006(5) -0.018(4)
C351 0.039(5) 0.056(5) 0.063(6) 0.023(5) 0.009(5) 0.015(4)
C352 0.102(8) 0.089(7) 0.090(8) 0.046(6) 0.019(6) 0.026(6)
C353 0.083(7) 0.062(6) 0.057(6) 0.006(5) 0.011(5) 0.026(5)
C354 0.171(10) 0.051(5) 0.023(5) -0.005(4) -0.007(5) 0.015(6)
C451 0.041(5) 0.039(4) 0.042(5) -0.005(4) 0.010(4) 0.003(4)
C452 0.052(5) 0.057(5) 0.071(6) 0.002(5) 0.006(5) 0.010(4)
C453 0.059(5) 0.048(5) 0.071(6) -0.011(4) 0.012(5) 0.003(4)
C454 0.038(5) 0.077(6) 0.066(6) -0.007(5) 0.020(4) 0.008(4)
C421 0.045(5) 0.041(4) 0.039(5) -0.004(4) 0.016(4) 0.006(4)
C422 0.070(6) 0.070(6) 0.073(7) -0.007(5) -0.015(5) 0.001(5)
C423 0.080(6) 0.057(5) 0.043(5) 0.003(4) 0.006(5) 0.007(5)
C424 0.096(8) 0.082(7) 0.090(8) -0.018(6) -0.016(6) 0.043(6)
O11 0.035(3) 0.026(2) 0.032(3) 0.003(2) 0.003(2) -0.009(2)
O21 0.032(3) 0.037(3) 0.027(3) -0.002(2) -0.001(2) -0.003(2)
O31 0.031(3) 0.023(2) 0.031(3) 0.001(2) -0.007(2) 0.000(2)
O41 0.028(3) 0.044(3) 0.031(3) 0.000(2) -0.002(2) 0.000(2)
N5 0.065(5) 0.057(5) 0.065(5) -0.020(4) -0.007(4) 0.009(4)
C51 0.101(9) 0.077(7) 0.095(8) -0.020(6) -0.004(7) -0.003(7)
C52 0.076(7) 0.071(6) 0.080(7) 0.002(5) -0.007(5) 0.008(5)
C61 0.152(13) 0.053(7) 0.33(2) -0.030(11) -0.120(14) 0.005(8)
C62 0.198(13) 0.076(7) 0.095(9) 0.029(6) 0.064(9) 0.039(7)
C71 0.160(13) 0.179(13) 0.110(11) -0.049(11) -0.026(11) 0.071(11)
C72 0.217(15) 0.076(7) 0.082(8) -0.002(7) 0.070(9) 0.013(8)

_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 O21 1.888(4) . ?
Co1 O11 1.918(4) . ?
Co1 O31 1.929(4) . ?
Co1 O41 1.938(4) . ?
Co1 Se1 2.3179(11) . ?
Co1 Se2 2.3203(11) . ?
Se1 C27 1.901(6) . ?
Se1 C17 1.941(6) . ?
Se2 C37 1.927(6) . ?
Se2 C47 1.960(7) . ?
C12 C17 1.350(8) . ?
C12 O11 1.374(7) . ?
C12 C13 1.385(8) . ?
C13 C14 1.352(8) . ?
C13 C131 1.538(9) . ?
C14 C15 1.441(8) . ?
C15 C16 1.400(8) . ?
C15 C151 1.554(8) . ?
C16 C17 1.372(7) . ?
C27 C26 1.380(7) . ?
C27 C22 1.408(8) . ?
C26 C25 1.409(8) . ?
C25 C24 1.416(8) . ?
C25 C251 1.497(9) . ?
C24 C23 1.366(7) . ?
C23 C22 1.449(8) . ?
C23 C231 1.537(8) . ?
C22 O21 1.306(7) . ?
C32 O31 1.293(6) . ?
C32 C37 1.420(8) . ?
C32 C33 1.428(8) . ?
C33 C34 1.386(8) . ?
C33 C331 1.507(8) . ?
C34 C35 1.417(9) . ?
C35 C36 1.352(8) . ?
C35 C351 1.491(9) . ?
C36 C37 1.401(8) . ?
C47 C42 1.356(8) . ?
C47 C46 1.367(8) . ?
C46 C45 1.397(8) . ?
C45 C44 1.379(8) . ?
C45 C451 1.570(8) . ?
C44 C43 1.377(8) . ?
C43 C42 1.387(8) . ?
C43 C421 1.461(9) . ?
C42 O41 1.329(6) . ?
C131 C132 1.512(9) . ?
C131 C134 1.549(8) . ?
C131 C133 1.569(8) . ?
C151 C152 1.492(9) . ?
C151 C154 1.536(9) . ?
C151 C153 1.578(9) . ?
C251 C252 1.517(10) . ?
C251 C254 1.532(9) . ?
C251 C253 1.542(9) . ?
C231 C233 1.554(8) . ?
C231 C234 1.560(7) . ?
C231 C232 1.568(8) . ?
C331 C333 1.528(8) . ?
C331 C332 1.532(9) . ?
C331 C334 1.562(8) . ?
C351 C352 1.465(9) . ?
C351 C354 1.536(9) . ?
C351 C353 1.566(9) . ?
C451 C452 1.511(8) . ?
C451 C453 1.512(8) . ?
C451 C454 1.514(8) . ?
C421 C424 1.488(9) . ?
C421 C422 1.524(9) . ?
C421 C423 1.541(8) . ?
N5 C61 1.410(9) . ?
N5 C51 1.439(8) . ?
N5 C71 1.591(11) . ?
C51 C52 1.534(9) . ?
C61 C62 1.651(12) . ?
C71 C72 1.304(11) . ?

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

O21 Co1 O11 92.78(17) . . ?
O21 Co1 O31 89.39(17) . . ?
O11 Co1 O31 177.19(18) . . ?
O21 Co1 O41 87.27(17) . . ?
O11 Co1 O41 89.83(17) . . ?
O31 Co1 O41 92.06(16) . . ?
O21 Co1 Se1 88.42(13) . . ?
O11 Co1 Se1 90.03(13) . . ?
O31 Co1 Se1 88.24(12) . . ?
O41 Co1 Se1 175.67(13) . . ?
O21 Co1 Se2 174.94(13) . . ?
O11 Co1 Se2 88.21(12) . . ?
O31 Co1 Se2 89.78(12) . . ?
O41 Co1 Se2 87.77(12) . . ?
Se1 Co1 Se2 96.54(4) . . ?
C27 Se1 C17 104.5(2) . . ?
C27 Se1 Co1 92.44(18) . . ?
C17 Se1 Co1 91.79(19) . . ?
C37 Se2 C47 107.5(3) . . ?
C37 Se2 Co1 92.0(2) . . ?
C47 Se2 Co1 91.4(2) . . ?
C17 C12 O11 121.7(6) . . ?
C17 C12 C13 119.1(7) . . ?
O11 C12 C13 119.1(6) . . ?
C14 C13 C12 118.4(7) . . ?
C14 C13 C131 120.8(6) . . ?
C12 C13 C131 120.7(6) . . ?
C13 C14 C15 123.6(6) . . ?
C16 C15 C14 115.7(6) . . ?
C16 C15 C151 125.0(7) . . ?
C14 C15 C151 119.2(6) . . ?
C17 C16 C15 118.6(7) . . ?
C12 C17 C16 124.5(6) . . ?
C12 C17 Se1 116.5(5) . . ?
C16 C17 Se1 118.3(5) . . ?
C26 C27 C22 123.3(6) . . ?
C26 C27 Se1 121.7(5) . . ?
C22 C27 Se1 113.6(5) . . ?
C27 C26 C25 120.7(6) . . ?
C26 C25 C24 115.9(6) . . ?
C26 C25 C251 123.6(7) . . ?
C24 C25 C251 119.8(7) . . ?
C23 C24 C25 124.5(6) . . ?
C24 C23 C22 119.2(6) . . ?
C24 C23 C231 122.0(6) . . ?
C22 C23 C231 118.9(6) . . ?
O21 C22 C27 122.5(6) . . ?
O21 C22 C23 121.4(6) . . ?
C27 C22 C23 116.1(6) . . ?
O31 C32 C37 122.9(6) . . ?
O31 C32 C33 121.2(6) . . ?
C37 C32 C33 115.9(6) . . ?
C34 C33 C32 118.8(6) . . ?
C34 C33 C331 121.5(6) . . ?
C32 C33 C331 119.7(6) . . ?
C33 C34 C35 125.1(6) . . ?
C36 C35 C34 114.8(6) . . ?
C36 C35 C351 122.8(7) . . ?
C34 C35 C351 122.0(6) . . ?
C35 C36 C37 123.3(7) . . ?
C36 C37 C32 121.8(6) . . ?
C36 C37 Se2 122.9(5) . . ?
C32 C37 Se2 114.7(5) . . ?
C42 C47 C46 123.9(6) . . ?
C42 C47 Se2 116.1(5) . . ?
C46 C47 Se2 118.8(5) . . ?
C47 C46 C45 119.0(7) . . ?
C44 C45 C46 114.9(6) . . ?
C44 C45 C451 121.7(6) . . ?
C46 C45 C451 123.3(6) . . ?
C43 C44 C45 126.7(7) . . ?
C44 C43 C42 115.7(7) . . ?
C44 C43 C421 121.4(7) . . ?
C42 C43 C421 122.6(6) . . ?
O41 C42 C47 119.9(6) . . ?
O41 C42 C43 120.7(6) . . ?
C47 C42 C43 119.2(6) . . ?
C132 C131 C13 112.4(6) . . ?
C132 C131 C134 105.3(6) . . ?
C13 C131 C134 112.4(6) . . ?
C132 C131 C133 110.1(6) . . ?
C13 C131 C133 110.9(6) . . ?
C134 C131 C133 105.3(6) . . ?
C152 C151 C154 109.7(6) . . ?
C152 C151 C15 109.9(6) . . ?
C154 C151 C15 110.0(6) . . ?
C152 C151 C153 107.0(6) . . ?
C154 C151 C153 110.1(6) . . ?
C15 C151 C153 110.1(6) . . ?
C25 C251 C252 111.9(7) . . ?
C25 C251 C254 109.7(6) . . ?
C252 C251 C254 105.5(7) . . ?
C25 C251 C253 112.1(6) . . ?
C252 C251 C253 106.7(7) . . ?
C254 C251 C253 110.7(7) . . ?
C23 C231 C233 110.8(5) . . ?
C23 C231 C234 110.7(5) . . ?
C233 C231 C234 108.9(5) . . ?
C23 C231 C232 113.3(5) . . ?
C233 C231 C232 108.9(5) . . ?
C234 C231 C232 103.9(5) . . ?
C33 C331 C333 110.6(6) . . ?
C33 C331 C332 113.7(6) . . ?
C333 C331 C332 110.0(6) . . ?
C33 C331 C334 112.0(6) . . ?
C333 C331 C334 103.9(6) . . ?
C332 C331 C334 106.1(6) . . ?
C352 C351 C35 112.4(7) . . ?
C352 C351 C354 109.8(7) . . ?
C35 C351 C354 111.2(6) . . ?
C352 C351 C353 103.4(6) . . ?
C35 C351 C353 111.2(6) . . ?
C354 C351 C353 108.6(6) . . ?
C452 C451 C453 108.4(6) . . ?
C452 C451 C454 110.9(6) . . ?
C453 C451 C454 110.3(6) . . ?
C452 C451 C45 110.6(6) . . ?
C453 C451 C45 107.7(6) . . ?
C454 C451 C45 108.8(5) . . ?
C43 C421 C424 116.4(6) . . ?
C43 C421 C422 114.1(6) . . ?
C424 C421 C422 101.9(6) . . ?
C43 C421 C423 112.2(6) . . ?
C424 C421 C423 105.1(6) . . ?
C422 C421 C423 106.0(6) . . ?
C12 O11 Co1 118.8(4) . . ?
C22 O21 Co1 118.8(4) . . ?
C32 O31 Co1 119.2(4) . . ?
C42 O41 Co1 119.3(4) . . ?
C61 N5 C51 129.1(8) . . ?
C61 N5 C71 101.2(9) . . ?
C51 N5 C71 96.4(7) . . ?
N5 C51 C52 118.6(7) . . ?
N5 C61 C62 101.9(9) . . ?
C72 C71 N5 122.8(11) . . ?

_diffrn_measured_fraction_theta_max 0.976

_diffrn_reflns_theta_full        30.00

_diffrn_measured_fraction_theta_full 0.976

_refine_diff_density_max         1.353

_refine_diff_density_min         -0.487

_refine_diff_density_rms         0.102

_publ_section_references         

;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.

University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END