Electronic Supplementary Material for CrystEngComm
This journal is (c) The Royal Society of Chemistry 2006


data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Raj Sharma'
_publ_contact_author_address     
;
Department of Chemsitry
Panjab University
Chandigarh
160014
INDIA
;

_publ_contact_author_phone       '091 172 2534433'
_publ_contact_author_fax         '091 172 2545074'
_publ_contact_author_email       rpsharma@pu.ac.in

_publ_requested_coeditor_name    ?

_publ_contact_letter             
;
Please send back the ccdc code by mail
;
loop_
_publ_author_name
_publ_author_address

'Raj Pal Sharma'
;
Department of Chemistry
Panjab University
Chandigarh, 160014
India
;
'Ritu Bala'
;
Department of Chemistry
Panjab University
Chandigarh, 160014
India
;
'Rajni Sharma'
;
Department of Chemistry
Panjab University
Chandigarh, 160014
India
;
'Paloth Venugopalan'
;
Department of Chemistry
Panjab University
Chandigarh, 160014
India
;

_publ_section_title              
;
'Rings and rectangles' mediated through weak
interactions in ionic solids: Synthesis and packing analysis of
[Co(NH3)6]Cl2SeCN and [Co(NH3)6]3Cl4(N3)5 in the crystalline state
;

# Attachment 'seleno.cif'

#=========================================================================
data_absrp6
_database_code_depnum_ccdc_archive 'CCDC 268674'
_audit_creation_method           'Manual edit of SHELXL-97 cif'
_chemical_name_systematic        
;
hexaamminecobalt(III) dichloride selenocaynide
;
_chemical_melting_point          458
_chemical_formula_sum            'C H18 Cl2 Co N7 Se'
_chemical_formula_weight         337.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   12.9480(10)
_cell_length_b                   7.3340(10)
_cell_length_c                   13.8490(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.350(10)
_cell_angle_gamma                90.00
_cell_volume                     1188.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40
_cell_measurement_theta_min      10.479
_cell_measurement_theta_max      32.017

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.884
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    4.926
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_T_max  0.754
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       '2/q/\q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            1184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1128
_reflns_number_gt                1059
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XSCANS (Siemens)'
_computing_cell_refinement       'XSCANS (Siemens)'
_computing_data_reduction        'XSCANS (Siemens)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+9.4033P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0061(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         1128
_refine_ls_number_parameters     72
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0785
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.63265(6) 0.0000 0.19456(5) 0.0385(2) Uani 1 2 d S . .
Co1 Co 0.0000 0.0000 0.0000 0.0200(3) Uani 1 4 d S . .
Co2 Co 0.5000 0.0000 0.5000 0.0206(3) Uani 1 4 d S . .
Cl1 Cl 0.34919(12) 0.0000 0.16807(11) 0.0331(4) Uani 1 2 d S . .
Cl2 Cl 0.35899(14) 0.5000 0.56629(14) 0.0424(4) Uani 1 2 d S . .
N1 N 0.8612(5) 0.0000 0.1937(5) 0.0525(16) Uani 1 2 d S . .
N2 N 0.1052(3) 0.1865(5) -0.0069(3) 0.0298(8) Uani 1 1 d . . .
H2A H 0.1763 0.1587 0.0390 0.045 Uiso 1 1 calc R . .
H2B H 0.0863 0.2946 0.0100 0.045 Uiso 1 1 calc R . .
H2C H 0.1008 0.1908 -0.0728 0.045 Uiso 1 1 calc R . .
N3 N -0.0804(4) 0.0000 -0.1573(4) 0.0313(11) Uani 1 2 d S . .
H3A H -0.0295 0.0000 -0.1847 0.047 Uiso 1 2 d SR . .
H3B H -0.1240 0.0991 -0.1791 0.047 Uiso 1 1 d R . .
N4 N 0.3997(6) 0.1853(8) 0.4071(3) 0.105(3) Uani 1 1 d . . .
H4A H 0.3874 0.1627 0.3399 0.158 Uiso 1 1 calc R . .
H4B H 0.4322 0.2943 0.4266 0.158 Uiso 1 1 calc R . .
H4C H 0.3335 0.1838 0.4123 0.158 Uiso 1 1 calc R . .
N5 N 0.5804(5) 0.0000 0.4113(5) 0.116(5) Uani 1 2 d S . .
H5A H 0.6553 0.0000 0.4524 0.175 Uiso 1 2 d SR . .
H5B H 0.5615 -0.0991 0.3703 0.175 Uiso 1 1 d R . .
C1 C 0.7736(6) 0.0000 0.1956(5) 0.0360(14) Uani 1 2 d S . .

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
Se1 0.0468(4) 0.0386(4) 0.0410(4) 0.000 0.0292(3) 0.000
Co1 0.0182(5) 0.0226(5) 0.0205(5) 0.000 0.0095(4) 0.000
Co2 0.0208(5) 0.0233(5) 0.0187(5) 0.000 0.0095(4) 0.000
Cl1 0.0277(7) 0.0410(8) 0.0280(7) 0.000 0.0094(6) 0.000
Cl2 0.0378(9) 0.0425(9) 0.0488(9) 0.000 0.0204(7) 0.000
N1 0.049(4) 0.062(4) 0.058(4) 0.000 0.034(3) 0.000
N2 0.0267(16) 0.0303(19) 0.0348(17) 0.0011(15) 0.0153(14) -0.0019(15)
N3 0.029(3) 0.038(3) 0.026(2) 0.000 0.011(2) 0.000
N4 0.167(6) 0.079(4) 0.028(2) -0.001(2) 0.002(3) 0.087(4)
N5 0.031(3) 0.298(15) 0.027(3) 0.000 0.019(3) 0.000
C1 0.049(4) 0.034(3) 0.029(3) 0.000 0.020(3) 0.000

_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
Se1 C1 1.819(7) . ?
Co1 N2 1.961(3) . ?
Co1 N2 1.961(3) 6 ?
Co1 N2 1.961(3) 5 ?
Co1 N2 1.961(3) 2 ?
Co1 N3 1.972(5) . ?
Co1 N3 1.972(5) 5 ?
Co2 N5 1.920(6) . ?
Co2 N5 1.920(6) 5_656 ?
Co2 N4 1.938(4) 2_656 ?
Co2 N4 1.938(4) 6 ?
Co2 N4 1.938(4) 5_656 ?
Co2 N4 1.938(4) . ?
N1 C1 1.146(9) . ?

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
N2 Co1 N2 88.4(2) . 6 ?
N2 Co1 N2 180.0(2) . 5 ?
N2 Co1 N2 91.6(2) 6 5 ?
N2 Co1 N2 91.6(2) . 2 ?
N2 Co1 N2 180.00(18) 6 2 ?
N2 Co1 N2 88.4(2) 5 2 ?
N2 Co1 N3 89.73(14) . . ?
N2 Co1 N3 89.73(14) 6 . ?
N2 Co1 N3 90.27(14) 5 . ?
N2 Co1 N3 90.27(14) 2 . ?
N2 Co1 N3 90.27(14) . 5 ?
N2 Co1 N3 90.28(14) 6 5 ?
N2 Co1 N3 89.73(14) 5 5 ?
N2 Co1 N3 89.72(14) 2 5 ?
N3 Co1 N3 180.00(14) . 5 ?
N5 Co2 N5 180.000(1) . 5_656 ?
N5 Co2 N4 91.8(2) . 2_656 ?
N5 Co2 N4 88.2(2) 5_656 2_656 ?
N5 Co2 N4 88.2(2) . 6 ?
N5 Co2 N4 91.8(2) 5_656 6 ?
N4 Co2 N4 180.0(2) 2_656 6 ?
N5 Co2 N4 91.8(2) . 5_656 ?
N5 Co2 N4 88.2(2) 5_656 5_656 ?
N4 Co2 N4 89.0(4) 2_656 5_656 ?
N4 Co2 N4 91.0(4) 6 5_656 ?
N5 Co2 N4 88.2(2) . . ?
N5 Co2 N4 91.8(2) 5_656 . ?
N4 Co2 N4 91.0(4) 2_656 . ?
N4 Co2 N4 89.0(4) 6 . ?
N4 Co2 N4 180.0(2) 5_656 . ?
N1 C1 Se1 178.4(6) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.094

_chemical_name_common            
'hexaamminecobalt(iii) dichloride selenocaynide'

#=========================================================================
data_abrit28
_database_code_depnum_ccdc_archive 'CCDC 290464'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
hexaamminecobalt(III) chloride diazide
;
_chemical_melting_point          472
_chemical_formula_sum            'H54 Cl4 Co3 N33'
_chemical_formula_weight         835.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   I222

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

_cell_length_a                   7.1150(10)
_cell_length_b                   10.121(2)
_cell_length_c                   23.154(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1667.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    40
_cell_measurement_theta_min      9.939
_cell_measurement_theta_max      34.871

_exptl_crystal_description       rectangular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    1.850
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'siemens P4'
_diffrn_measurement_method       '2/q/\q scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            877
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.01
_reflns_number_total             872
_reflns_number_gt                782
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XSCANS (Siemens)'
_computing_cell_refinement       'XSCANS (Siemens)'
_computing_data_reduction        'XSCANS (Siemens)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Siemens)'
_computing_publication_material  SHELXL-97

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
calc w=1/[\s^2^(Fo^2^)+(0.0283P)^2^+2.3063P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.12(7)
_refine_ls_number_reflns         872
_refine_ls_number_parameters     95
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.808
_refine_ls_shift/su_mean         0.059

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 0.0000 1.0000 0.32197(3) 0.0276(2) Uani 1 2 d S . .
Co2 Co 0.0000 1.0000 0.0000 0.0257(2) Uani 1 4 d S . .
Cl1 Cl -0.0005(9) 1.28222(10) 0.18675(4) 0.0423(3) Uani 1 1 d . . .
N1 N 0.1944(5) 1.0053(16) 0.38195(15) 0.0448(10) Uani 1 1 d . . .
H1A H 0.2984 1.0416 0.3676 0.067 Uiso 1 1 calc R . .
H1B H 0.2194 0.9235 0.3938 0.067 Uiso 1 1 calc R . .
H1C H 0.1538 1.0531 0.4117 0.067 Uiso 1 1 calc R . .
N2 N 0.1915(5) 0.9942(15) 0.26146(15) 0.0430(10) Uani 1 1 d . . .
H2A H 0.1439 0.9561 0.2301 0.064 Uiso 1 1 calc R . .
H2B H 0.2898 0.9478 0.2738 0.064 Uiso 1 1 calc R . .
H2C H 0.2279 1.0760 0.2530 0.064 Uiso 1 1 calc R . .
N3 N -0.003(2) 1.1937(3) 0.32240(14) 0.0435(8) Uani 1 1 d . . .
H3A H 0.0475 1.2238 0.2897 0.065 Uiso 1 1 calc R . .
H3B H 0.0641 1.2231 0.3523 0.065 Uiso 1 1 calc R . .
H3C H -0.1205 1.2222 0.3254 0.065 Uiso 1 1 calc R . .
N4 N 0.003(2) 0.8670(3) 0.06090(16) 0.0532(11) Uani 1 1 d . . .
H4A H -0.0236 0.7883 0.0459 0.080 Uiso 1 1 calc R . .
H4B H -0.0825 0.8874 0.0875 0.080 Uiso 1 1 calc R . .
H4C H 0.1163 0.8647 0.0771 0.080 Uiso 1 1 calc R . .
N5 N -0.2727(6) 1.0000 0.0000 0.0576(17) Uani 1 2 d S . .
H5A H -0.3144 0.9495 -0.0287 0.086 Uiso 0.50 1 calc PR . .
H5B H -0.3144 1.0822 -0.0048 0.086 Uiso 0.50 1 calc PR . .
H5C H -0.3144 0.9683 0.0335 0.086 Uiso 0.50 1 calc PR . .
N6 N 0.0000 0.3918(6) 0.0000 0.155(5) Uani 1 2 d S . .
N7 N 0.0000 0.5000 0.0000 0.0554(19) Uani 1 4 d S . .
N8 N -0.008(5) 0.2262(6) 0.4518(2) 0.117(3) Uani 1 1 d . . .
N9 N 0.0000 0.2187(4) 0.5000 0.0472(12) Uani 1 2 d S . .
N10 N 0.1634(6) 0.493(2) 0.36784(19) 0.0615(16) Uani 1 1 d . . .
N11 N 0.0000 0.5000 0.36819(18) 0.0360(10) Uani 1 2 d S . .

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 0.0253(3) 0.0236(3) 0.0338(4) 0.000 0.000 0.0003(17)
Co2 0.0240(4) 0.0212(4) 0.0318(5) 0.000 0.000 0.000
Cl1 0.0386(5) 0.0392(5) 0.0493(5) -0.0005(4) 0.005(3) 0.000(3)
N1 0.0358(16) 0.050(3) 0.0484(17) 0.005(6) -0.0067(15) 0.008(6)
N2 0.0447(18) 0.036(3) 0.0477(17) -0.002(5) 0.0069(15) 0.009(5)
N3 0.059(2) 0.0290(16) 0.0430(16) -0.0024(13) -0.001(10) -0.005(8)
N4 0.066(3) 0.0378(17) 0.056(2) 0.0125(17) -0.024(6) -0.009(7)
N5 0.032(2) 0.086(4) 0.055(3) -0.022(11) 0.000 0.000
N6 0.304(15) 0.027(4) 0.136(7) 0.000 0.04(5) 0.000
N7 0.084(6) 0.040(5) 0.043(4) 0.000 0.000 0.000
N8 0.198(9) 0.081(3) 0.073(3) -0.011(3) 0.027(15) -0.003(17)
N9 0.100(4) 0.033(2) 0.0085(19) 0.000 0.004(15) 0.000
N10 0.048(2) 0.071(5) 0.065(2) -0.010(8) -0.0069(19) 0.004(8)
N11 0.044(3) 0.030(2) 0.033(2) 0.000 0.000 0.000(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 N2 1.955(3) 2_575 ?
Co1 N2 1.955(3) . ?
Co1 N3 1.961(3) 2_575 ?
Co1 N3 1.961(3) . ?
Co1 N1 1.961(3) . ?
Co1 N1 1.961(3) 2_575 ?
Co2 N5 1.940(4) . ?
Co2 N5 1.940(4) 2_575 ?
Co2 N4 1.950(3) 3 ?
Co2 N4 1.950(3) 2_575 ?
Co2 N4 1.950(3) . ?
Co2 N4 1.950(3) 4_575 ?
N6 N7 1.095(7) . ?
N7 N6 1.095(7) 2_565 ?
N8 N9 1.120(6) . ?
N9 N8 1.120(6) 3_556 ?
N10 N11 1.165(5) . ?
N11 N10 1.165(5) 2_565 ?

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
N2 Co1 N2 88.5(2) 2_575 . ?
N2 Co1 N3 92.3(5) 2_575 2_575 ?
N2 Co1 N3 88.1(5) . 2_575 ?
N2 Co1 N3 88.1(5) 2_575 . ?
N2 Co1 N3 92.3(5) . . ?
N3 Co1 N3 179.42(19) 2_575 . ?
N2 Co1 N1 176.6(7) 2_575 . ?
N2 Co1 N1 90.96(16) . . ?
N3 Co1 N1 91.0(6) 2_575 . ?
N3 Co1 N1 88.6(6) . . ?
N2 Co1 N1 90.96(16) 2_575 2_575 ?
N2 Co1 N1 176.6(7) . 2_575 ?
N3 Co1 N1 88.6(6) 2_575 2_575 ?
N3 Co1 N1 91.0(6) . 2_575 ?
N1 Co1 N1 89.8(2) . 2_575 ?
N5 Co2 N5 180.0 . 2_575 ?
N5 Co2 N4 89.4(4) . 3 ?
N5 Co2 N4 90.6(4) 2_575 3 ?
N5 Co2 N4 89.4(4) . 2_575 ?
N5 Co2 N4 90.6(4) 2_575 2_575 ?
N4 Co2 N4 178.8(9) 3 2_575 ?
N5 Co2 N4 90.6(4) . . ?
N5 Co2 N4 89.4(4) 2_575 . ?
N4 Co2 N4 92.7(2) 3 . ?
N4 Co2 N4 87.3(2) 2_575 . ?
N5 Co2 N4 90.6(4) . 4_575 ?
N5 Co2 N4 89.4(4) 2_575 4_575 ?
N4 Co2 N4 87.3(2) 3 4_575 ?
N4 Co2 N4 92.7(2) 2_575 4_575 ?
N4 Co2 N4 178.8(9) . 4_575 ?
N6 N7 N6 180.0 2_565 . ?
N8 N9 N8 172.2(8) 3_556 . ?
N10 N11 N10 179.2(7) 2_565 . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.061


