# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Hong Liang'
_publ_contact_author_email       HONGLIANGBY1@YAHOO.COM

_publ_section_title              
;
Microwave-Assisted Synthesis, Crystal Structure and
Properties of a disc- like heptanuclear cobalt (II) cluster
[Co7(immp)6(CH3O)6]*2ClO4 and a tetranuclear Heterometallic cubanic
Cluster [NaCo3(L)3(OH)]2*CH3CN
;
loop_
_publ_author_name
'Hong Liang'
'Shu Hua Zhang'
'Min-Hua Zhen'

# Attachment 'co4.cif'

data_666942
_database_code_depnum_ccdc_archive 'CCDC 666942'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H56 Co4 O20'
_chemical_formula_sum            'C40 H56 Co4 O20'
_chemical_formula_weight         1092.57

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'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I4(1)/a '
_symmetry_space_group_name_Hall  '-I 4ad'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   22.1046(16)
_cell_length_b                   22.1046(16)
_cell_length_c                   9.7539(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4765.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4894
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.99

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.442
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.491
_exptl_absorpt_correction_T_max  0.570
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11872
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.02
_reflns_number_total             2606
_reflns_number_gt                2015
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0450P)²+7.1803P] where P=(Fo²+2Fc²)/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     SHELXL
_refine_ls_extinction_coef       0.0004(1)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2606
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0971
_refine_ls_wR_factor_gt          0.0877
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001

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 0.068435(15) 0.229728(14) 0.01418(3) 0.02681(13) Uani 1 1 d . . .
O4 O 0.01968(7) 0.30830(7) 0.02378(16) 0.0261(4) Uani 1 1 d . . .
O1 O 0.07736(9) 0.23651(8) -0.19776(19) 0.0385(5) Uani 1 1 d . . .
O2 O 0.10464(8) 0.14588(8) 0.00351(17) 0.0306(4) Uani 1 1 d . . .
O5 O 0.15035(8) 0.28110(9) 0.0344(2) 0.0420(5) Uani 1 1 d . . .
H5A H 0.1502 0.3074 0.0980 0.063 Uiso 1 1 d R . .
C2 C 0.11100(13) 0.13531(12) -0.2427(3) 0.0358(6) Uani 1 1 d . . .
O3 O 0.13141(9) 0.03288(8) 0.0444(2) 0.0384(4) Uani 1 1 d . . .
C7 C 0.11477(10) 0.11363(11) -0.1059(3) 0.0287(5) Uani 1 1 d . . .
C6 C 0.13037(11) 0.05108(11) -0.0898(3) 0.0323(6) Uani 1 1 d . . .
C9 C 0.03566(12) 0.35793(12) -0.0617(3) 0.0364(6) Uani 1 1 d . . .
H9A H 0.0080 0.3917 -0.0445 0.055 Uiso 1 1 calc R . .
H9B H 0.0328 0.3457 -0.1580 0.055 Uiso 1 1 calc R . .
H9C H 0.0772 0.3705 -0.0413 0.055 Uiso 1 1 calc R . .
C1 C 0.09266(14) 0.19546(13) -0.2763(3) 0.0410(7) Uani 1 1 d . . .
H1A H 0.0922 0.2051 -0.3712 0.049 Uiso 1 1 calc R . .
C3 C 0.12343(15) 0.09605(14) -0.3548(3) 0.0490(8) Uani 1 1 d . . .
H3A H 0.1207 0.1112 -0.4457 0.059 Uiso 1 1 calc R . .
C5 C 0.14209(14) 0.01497(13) -0.2007(3) 0.0436(7) Uani 1 1 d . . .
H5B H 0.1525 -0.0263 -0.1865 0.052 Uiso 1 1 calc R . .
C8 C 0.15812(18) -0.02459(13) 0.0715(4) 0.0591(9) Uani 1 1 d . . .
H8A H 0.1564 -0.0329 0.1701 0.089 Uiso 1 1 calc R . .
H8B H 0.2004 -0.0243 0.0412 0.089 Uiso 1 1 calc R . .
H8C H 0.1359 -0.0561 0.0218 0.089 Uiso 1 1 calc R . .
C4 C 0.13909(16) 0.03754(14) -0.3346(3) 0.0522(8) Uani 1 1 d . . .
H4A H 0.1479 0.0121 -0.4104 0.063 Uiso 1 1 calc R . .
C10 C 0.20845(16) 0.2718(2) -0.0161(5) 0.0800(14) Uani 1 1 d . . .
H10A H 0.2349 0.3048 0.0141 0.120 Uiso 1 1 calc R . .
H10B H 0.2073 0.2707 -0.1165 0.120 Uiso 1 1 calc R . .
H10C H 0.2241 0.2332 0.0187 0.120 Uiso 1 1 calc R . .


_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 O2 2.0215(17) . ?
Co1 O4 2.0461(16) . ?
Co1 O4 2.0803(16) 15 ?
Co1 O1 2.0820(19) . ?
Co1 O4 2.1234(17) 6_454 ?
Co1 O5 2.1464(19) . ?
O4 C9 1.422(3) . ?
O4 Co1 2.0803(16) 12_666 ?
O4 Co1 2.1234(17) 6_454 ?
O1 C1 1.235(3) . ?
O2 C7 1.303(3) . ?
O5 C10 1.391(4) . ?
O5 H5A 0.8500 . ?
C2 C7 1.420(4) . ?
C2 C3 1.423(4) . ?
C2 C1 1.428(4) . ?
O3 C6 1.370(3) . ?
O3 C8 1.425(3) . ?
C7 C6 1.434(3) . ?
C6 C5 1.369(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C1 H1A 0.9500 . ?
C3 C4 1.353(4) . ?
C3 H3A 0.9500 . ?
C5 C4 1.399(4) . ?
C5 H5B 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C4 H4A 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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
O2 Co1 O4 171.53(7) . . ?
O2 Co1 O4 95.72(7) . 15 ?
O4 Co1 O4 83.82(7) . 15 ?
O2 Co1 O1 88.70(7) . . ?
O4 Co1 O1 91.97(7) . . ?
O4 Co1 O1 175.45(7) 15 . ?
O2 Co1 O4 90.14(7) . 6_454 ?
O4 Co1 O4 81.42(7) . 6_454 ?
O4 Co1 O4 81.94(7) 15 6_454 ?
O1 Co1 O4 99.16(7) . 6_454 ?
O2 Co1 O5 98.97(7) . . ?
O4 Co1 O5 89.49(7) . . ?
O4 Co1 O5 89.79(7) 15 . ?
O1 Co1 O5 88.45(8) . . ?
O4 Co1 O5 168.29(7) 6_454 . ?
C9 O4 Co1 119.81(15) . . ?
C9 O4 Co1 119.86(15) . 12_666 ?
Co1 O4 Co1 97.68(7) . 12_666 ?
C9 O4 Co1 120.48(15) . 6_454 ?
Co1 O4 Co1 98.35(7) . 6_454 ?
Co1 O4 Co1 95.30(6) 12_666 6_454 ?
C1 O1 Co1 126.10(18) . . ?
C7 O2 Co1 127.74(16) . . ?
C10 O5 Co1 131.9(2) . . ?
C10 O5 H5A 111.3 . . ?
Co1 O5 H5A 115.2 . . ?
C7 C2 C3 120.3(2) . . ?
C7 C2 C1 123.1(2) . . ?
C3 C2 C1 116.5(2) . . ?
C6 O3 C8 116.5(2) . . ?
O2 C7 C2 125.1(2) . . ?
O2 C7 C6 118.6(2) . . ?
C2 C7 C6 116.3(2) . . ?
C5 C6 O3 125.5(2) . . ?
C5 C6 C7 121.4(2) . . ?
O3 C6 C7 113.1(2) . . ?
O4 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C1 C2 128.3(3) . . ?
O1 C1 H1A 115.9 . . ?
C2 C1 H1A 115.9 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3A 119.3 . . ?
C2 C3 H3A 119.3 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5B 119.3 . . ?
C4 C5 H5B 119.3 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C4 C5 119.3(3) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
O5 C10 H10A 109.5 . . ?
O5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O2 0.85 2.06 2.823(2) 149.7 12_666

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.02
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.069

#====================================================================


# Attachment '689515.cif'

data_689515
_database_code_depnum_ccdc_archive 'CCDC 689515'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H66 Cl2 Co7 N6 O26'
_chemical_formula_weight         1698.54

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'P-3 '
_symmetry_space_group_name_Hall  ' -P 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   14.1188(11)
_cell_length_b                   14.1188(11)
_cell_length_c                   9.6675(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     1668.9(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1541
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      22.72

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.117
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             863
_exptl_absorpt_coefficient_mu    1.861
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_T_max  0.804
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7954
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.00
_reflns_number_total             1975
_reflns_number_gt                1452
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0471P)²+22.7173P] where P=(Fo²+2Fc²)/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         1975
_refine_ls_number_parameters     144
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1126
_refine_ls_R_factor_gt           0.0877
_refine_ls_wR_factor_ref         0.2457
_refine_ls_wR_factor_gt          0.2338
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.000
_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
C1 C 0.0889(9) 0.3437(8) 0.7011(12) 0.048(3) Uani 1 1 d . . .
C2 C 0.2017(10) 0.4058(10) 0.7328(14) 0.061(3) Uani 1 1 d . . .
C3 C 0.2364(13) 0.4696(12) 0.8500(17) 0.083(5) Uani 1 1 d . . .
H3A H 0.3106 0.5087 0.8714 0.099 Uiso 1 1 calc R . .
C4 C 0.1619(14) 0.4759(13) 0.9355(18) 0.089(5) Uani 1 1 d . . .
H4A H 0.1859 0.5225 1.0116 0.107 Uiso 1 1 calc R . .
C5 C 0.0545(14) 0.4147(12) 0.9089(16) 0.080(4) Uani 1 1 d . . .
H5A H 0.0052 0.4162 0.9713 0.096 Uiso 1 1 calc R . .
C6 C 0.0133(10) 0.3479(10) 0.7900(13) 0.058(3) Uani 1 1 d . . .
C7 C -0.1029(11) 0.2899(10) 0.7656(16) 0.071(4) Uani 1 1 d . . .
H7A H -0.1451 0.3041 0.8268 0.085 Uiso 1 1 calc R . .
C8 C 0.3813(12) 0.4572(17) 0.645(2) 0.135(8) Uani 1 1 d . . .
H8A H 0.4147 0.4355 0.5751 0.202 Uiso 1 1 calc R . .
H8B H 0.4073 0.4507 0.7347 0.202 Uiso 1 1 calc R . .
H8C H 0.4000 0.5318 0.6303 0.202 Uiso 1 1 calc R . .
C9 C 0.0103(16) 0.1448(15) 0.244(3) 0.137(9) Uani 1 1 d . . .
H9A H 0.0625 0.1313 0.1975 0.205 Uiso 1 1 calc R . .
H9B H 0.0236 0.2165 0.2201 0.205 Uiso 1 1 calc R . .
H9C H -0.0623 0.0912 0.2157 0.205 Uiso 1 1 calc R . .
Cl1 Cl -0.3333 0.3333 0.6843(8) 0.0790(18) Uani 1 3 d S . .
Co1 Co 0.0000 0.0000 0.5000 0.0476(9) Uani 1 6 d S . .
Co2 Co -0.08719(11) 0.16555(11) 0.52235(17) 0.0481(5) Uani 1 1 d . . .
O1 O 0.0592(6) 0.2838(6) 0.5868(8) 0.0510(19) Uani 1 1 d . . .
O2 O 0.2660(7) 0.3887(7) 0.6395(10) 0.070(2) Uani 1 1 d . . .
O3 O 0.0210(6) 0.1381(6) 0.3923(9) 0.0507(18) Uani 1 1 d . . .
N1 N -0.1540(8) 0.2218(8) 0.6704(11) 0.062(3) Uani 1 1 d . . .
H1 H -0.2277 0.1868 0.6831 0.093 Uiso 1 1 d R . .
O4 O -0.3564(14) 0.2229(14) 0.635(2) 0.207(9) Uani 1 1 d . . .
O5 O -0.3333 0.3333 0.829(2) 0.134(9) Uani 1 3 d S . .


_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
C1 O1 1.326(13) . ?
C1 C6 1.394(16) . ?
C1 C2 1.415(16) . ?
C2 C3 1.377(19) . ?
C2 O2 1.383(15) . ?
C3 C4 1.38(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.34(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.415(18) . ?
C5 H5A 0.9300 . ?
C6 C7 1.439(18) . ?
C7 N1 1.264(16) . ?
C7 H7A 0.9300 . ?
C8 O2 1.420(16) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 O3 1.45(2) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
Cl1 O5 1.40(2) . ?
Cl1 O4 1.503(17) . ?
Cl1 O4 1.503(17) 2_565 ?
Cl1 O4 1.503(17) 3_455 ?
Co1 O3 2.096(8) 5_556 ?
Co1 O3 2.096(8) 3 ?
Co1 O3 2.096(8) 2 ?
Co1 O3 2.096(8) 4_556 ?
Co1 O3 2.096(8) . ?
Co1 O3 2.096(8) 6_556 ?
Co2 O1 1.999(7) . ?
Co2 O3 2.040(8) 6_556 ?
Co2 O1 2.054(7) 6_556 ?
Co2 N1 2.078(10) . ?
Co2 O3 2.157(8) . ?
Co2 O2 2.328(9) 6_556 ?
O1 Co2 2.054(7) 5_556 ?
O2 Co2 2.328(9) 5_556 ?
O3 Co2 2.040(8) 5_556 ?
N1 H1 0.9101 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 122.4(10) . . ?
O1 C1 C2 118.3(11) . . ?
C6 C1 C2 119.3(11) . . ?
C3 C2 O2 126.9(12) . . ?
C3 C2 C1 120.4(13) . . ?
O2 C2 C1 112.6(11) . . ?
C4 C3 C2 120.2(14) . . ?
C4 C3 H3A 119.9 . . ?
C2 C3 H3A 119.9 . . ?
C5 C4 C3 119.8(15) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C4 C5 C6 122.8(15) . . ?
C4 C5 H5A 118.6 . . ?
C6 C5 H5A 118.6 . . ?
C1 C6 C5 117.4(12) . . ?
C1 C6 C7 123.6(11) . . ?
C5 C6 C7 119.0(13) . . ?
N1 C7 C6 127.3(12) . . ?
N1 C7 H7A 116.3 . . ?
C6 C7 H7A 116.3 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9A 109.5 . . ?
O3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O5 Cl1 O4 108.6(10) . . ?
O5 Cl1 O4 108.6(10) . 2_565 ?
O4 Cl1 O4 110.3(10) . 2_565 ?
O5 Cl1 O4 108.6(10) . 3_455 ?
O4 Cl1 O4 110.3(10) . 3_455 ?
O4 Cl1 O4 110.3(10) 2_565 3_455 ?
O3 Co1 O3 82.5(3) 5_556 3 ?
O3 Co1 O3 180.0(4) 5_556 2 ?
O3 Co1 O3 97.5(3) 3 2 ?
O3 Co1 O3 97.5(3) 5_556 4_556 ?
O3 Co1 O3 82.5(3) 3 4_556 ?
O3 Co1 O3 82.5(3) 2 4_556 ?
O3 Co1 O3 82.5(3) 5_556 . ?
O3 Co1 O3 97.5(3) 3 . ?
O3 Co1 O3 97.5(3) 2 . ?
O3 Co1 O3 180.000(1) 4_556 . ?
O3 Co1 O3 97.5(3) 5_556 6_556 ?
O3 Co1 O3 180.0(2) 3 6_556 ?
O3 Co1 O3 82.5(3) 2 6_556 ?
O3 Co1 O3 97.5(3) 4_556 6_556 ?
O3 Co1 O3 82.5(3) . 6_556 ?
O1 Co2 O3 108.7(3) . 6_556 ?
O1 Co2 O1 167.12(17) . 6_556 ?
O3 Co2 O1 80.1(3) 6_556 6_556 ?
O1 Co2 N1 86.8(3) . . ?
O3 Co2 N1 101.4(4) 6_556 . ?
O1 Co2 N1 100.9(4) 6_556 . ?
O1 Co2 O3 78.6(3) . . ?
O3 Co2 O3 82.3(4) 6_556 . ?
O1 Co2 O3 93.7(3) 6_556 . ?
N1 Co2 O3 165.3(4) . . ?
O1 Co2 O2 98.5(3) . 6_556 ?
O3 Co2 O2 151.8(3) 6_556 6_556 ?
O1 Co2 O2 71.8(3) 6_556 6_556 ?
N1 Co2 O2 87.3(4) . 6_556 ?
O3 Co2 O2 96.0(3) . 6_556 ?
C1 O1 Co2 131.1(7) . . ?
C1 O1 Co2 122.2(7) . 5_556 ?
Co2 O1 Co2 102.8(3) . 5_556 ?
C2 O2 C8 118.9(12) . . ?
C2 O2 Co2 113.6(7) . 5_556 ?
C8 O2 Co2 127.4(10) . 5_556 ?
C9 O3 Co2 116.3(9) . 5_556 ?
C9 O3 Co1 125.5(9) . . ?
Co2 O3 Co1 99.0(3) 5_556 . ?
C9 O3 Co2 117.3(9) . . ?
Co2 O3 Co2 98.0(3) 5_556 . ?
Co1 O3 Co2 95.4(3) . . ?
C7 N1 Co2 126.6(9) . . ?
C7 N1 H1 112.2 . . ?
Co2 N1 H1 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4 0.91 2.17 2.89(2) 135.1 .

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.145
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.139


# Attachment '689516.cif'

data_co
_database_code_depnum_ccdc_archive 'CCDC 689516'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H43 Co3 N6 Na O16 S3), (C2 H3 N)'
_chemical_formula_sum            'C74 H89 Co6 N13 Na2 O32 S6'
_chemical_formula_weight         2264.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           trigonal
_symmetry_space_group_name_H-M   R-3
_symmetry_space_group_name_Hall  '-R 3'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   17.1568(12)
_cell_length_b                   17.1568(12)
_cell_length_c                   27.247(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6945.9(11)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2606
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      24.87

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3480
_exptl_absorpt_coefficient_mu    1.282
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10304
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2719
_reflns_number_gt                1833
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.0952P)²+44.0845P] where P=(Fo²+2Fc²)/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         2719
_refine_ls_number_parameters     207
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.1732
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_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 0.74294(5) 0.28783(5) 0.08484(3) 0.0224(3) Uani 1 1 d . . .
Na1 Na 0.6667 0.3333 0.18674(13) 0.0321(9) Uani 1 3 d S . .
S1 S 0.73787(11) 0.15633(10) -0.00067(6) 0.0354(4) Uani 1 1 d . . .
C1 C 0.8500(5) 0.2425(5) -0.0088(3) 0.0536(19) Uani 1 1 d . . .
H1B H 0.8868 0.2331 0.0148 0.064 Uiso 1 1 calc R . .
H1A H 0.8691 0.2355 -0.0412 0.064 Uiso 1 1 calc R . .
C2 C 0.8703(5) 0.3370(4) -0.0040(2) 0.0429(16) Uani 1 1 d . . .
H2B H 0.9308 0.3768 -0.0160 0.051 Uiso 1 1 calc R . .
H2A H 0.8290 0.3455 -0.0245 0.051 Uiso 1 1 calc R . .
C3 C 0.9327(4) 0.4303(4) 0.0654(2) 0.0326(14) Uani 1 1 d . . .
H3 H 0.9838 0.4583 0.0457 0.039 Uiso 1 1 d R . .
C4 C 0.9395(4) 0.4680(4) 0.1146(2) 0.0311(13) Uani 1 1 d . . .
C5 C 1.0257(4) 0.5225(4) 0.1324(2) 0.0397(15) Uani 1 1 d . . .
H5 H 1.0749 0.5348 0.1129 0.048 Uiso 1 1 calc R . .
C6 C 1.0393(5) 0.5591(5) 0.1791(3) 0.0507(19) Uani 1 1 d . . .
H6 H 1.0974 0.5957 0.1910 0.061 Uiso 1 1 calc R . .
C7 C 0.9657(4) 0.5405(4) 0.2079(2) 0.0441(17) Uani 1 1 d . . .
H7 H 0.9745 0.5655 0.2391 0.053 Uiso 1 1 calc R . .
C8 C 0.8793(4) 0.4852(4) 0.1909(2) 0.0329(14) Uani 1 1 d . . .
C9 C 0.8638(4) 0.4498(3) 0.14299(19) 0.0257(12) Uani 1 1 d . . .
C10 C 0.8126(6) 0.5034(7) 0.2633(3) 0.082(3) Uani 1 1 d U . .
H10A H 0.8432 0.4857 0.2864 0.124 Uiso 1 1 calc R . .
H10B H 0.7545 0.4881 0.2760 0.124 Uiso 1 1 calc R . .
H10C H 0.8473 0.5672 0.2580 0.124 Uiso 1 1 calc R . .
C11 C 0.8667(4) 0.2741(4) 0.1713(2) 0.0351(14) Uani 1 1 d . . .
C12 C 0.9327(5) 0.3042(5) 0.2106(3) 0.0492(18) Uani 1 1 d . . .
H12A H 0.9762 0.3667 0.2060 0.074 Uiso 1 1 calc R . .
H12B H 0.9625 0.2695 0.2102 0.074 Uiso 1 1 calc R . .
H12C H 0.9030 0.2963 0.2415 0.074 Uiso 1 1 calc R . .
C13 C 0.6667 0.3333 0.9449(7) 0.089(6) Uani 0.25 3 d SPDU . .
H13 H 0.7121 0.3780 0.9550 0.133 Uiso 0.25 1 d PR . .
C14 C 0.6667 0.3333 0.9002(6) 0.089(6) Uani 0.25 3 d SPDU . .
C13' C 0.6667 0.3333 0.8555(7) 0.089(6) Uani 0.25 3 d SPD . .
H13' H 0.6446 0.3651 0.8480 0.133 Uiso 0.25 1 d PR . .
C14' C 0.6667 0.3333 0.9002(6) 0.089(6) Uani 0.25 3 d SPD . .
N1 N 0.8635(3) 0.3625(3) 0.04691(17) 0.0287(11) Uani 1 1 d . . .
N2 N 0.8153(4) 0.2519(3) 0.14025(19) 0.0370(13) Uani 1 1 d . . .
N3 N 0.6667 0.3333 0.8496(7) 0.055(4) Uani 0.25 3 d SPDU . .
N3' N 0.6667 0.3333 0.9508(7) 0.055(4) Uani 0.25 3 d SPDU . .
O1 O 0.7794(2) 0.3991(2) 0.12751(13) 0.0226(8) Uani 1 1 d . . .
O2 O 0.8021(3) 0.4577(3) 0.21805(15) 0.0424(11) Uani 1 1 d . . .
O3 O 0.6667 0.3333 0.0493(2) 0.0224(14) Uani 1 3 d S . .
H3A H 0.6667 0.3333 0.0181 0.034 Uiso 1 3 d SR . .
O4 O 0.6851(4) 0.1575(5) -0.04009(19) 0.0793(18) Uani 1 1 d . . .
O5 O 0.7083(3) 0.1719(3) 0.04685(14) 0.0358(10) Uani 1 1 d . . .
O6 O 0.7421(4) 0.0744(4) 0.0005(2) 0.0750(17) Uani 1 1 d U . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.048(3) . ?
Co1 O5 2.048(4) . ?
Co1 O3 2.070(3) . ?
Co1 N1 2.082(5) . ?
Co1 O1 2.170(3) 3_665 ?
Co1 N2 2.228(5) . ?
Na1 O1 2.331(4) 3_665 ?
Na1 O1 2.331(4) . ?
Na1 O1 2.331(4) 2_655 ?
Na1 O2 2.392(4) 3_665 ?
Na1 O2 2.392(4) . ?
Na1 O2 2.392(4) 2_655 ?
Na1 Co1 3.325(3) 3_665 ?
Na1 Co1 3.325(3) 2_655 ?
S1 O4 1.411(6) . ?
S1 O6 1.444(5) . ?
S1 O5 1.464(4) . ?
S1 C1 1.759(7) . ?
C1 C2 1.484(9) . ?
C1 H1B 0.9700 . ?
C1 H1A 0.9700 . ?
C2 N1 1.478(7) . ?
C2 H2B 0.9700 . ?
C2 H2A 0.9700 . ?
C3 N1 1.279(7) . ?
C3 C4 1.467(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.383(8) . ?
C4 C9 1.407(8) . ?
C5 C6 1.387(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.381(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(8) . ?
C7 H7 0.9300 . ?
C8 O2 1.379(7) . ?
C8 C9 1.408(8) . ?
C9 O1 1.332(6) . ?
C10 O2 1.422(8) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N2 1.141(8) . ?
C11 C12 1.453(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.218(10) . ?
C13 H13 0.8200 . ?
C14 C13' 1.218(10) . ?
C14 N3' 1.378(10) . ?
C14 N3 1.379(10) . ?
C13' N3 1.05(3) 16_656 ?
C13' C13' 1.21(4) 16_656 ?
C13' H13' 0.8299 . ?
N3 N3 0.89(4) 16_656 ?
N3 C13' 1.05(3) 16_656 ?
N3 H13' 0.8057 . ?
N3' H13 0.7815 . ?
O1 Co1 2.170(3) 2_655 ?
O3 Co1 2.070(3) 3_665 ?
O3 Co1 2.070(3) 2_655 ?
O3 H3A 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Co1 O5 175.52(15) . . ?
O1 Co1 O3 82.53(14) . . ?
O5 Co1 O3 101.41(16) . . ?
O1 Co1 N1 87.81(16) . . ?
O5 Co1 N1 93.65(17) . . ?
O3 Co1 N1 98.97(16) . . ?
O1 Co1 O1 87.32(19) . 3_665 ?
O5 Co1 O1 91.27(15) . 3_665 ?
O3 Co1 O1 79.63(14) . 3_665 ?
N1 Co1 O1 175.07(16) . 3_665 ?
O1 Co1 N2 85.45(16) . . ?
O5 Co1 N2 90.32(18) . . ?
O3 Co1 N2 165.1(2) . . ?
N1 Co1 N2 89.28(18) . . ?
O1 Co1 N2 91.10(16) 3_665 . ?
O1 Na1 O1 77.35(16) 3_665 . ?
O1 Na1 O1 77.35(16) 3_665 2_655 ?
O1 Na1 O1 77.35(16) . 2_655 ?
O1 Na1 O2 67.33(13) 3_665 3_665 ?
O1 Na1 O2 111.15(14) . 3_665 ?
O1 Na1 O2 139.95(15) 2_655 3_665 ?
O1 Na1 O2 139.95(15) 3_665 . ?
O1 Na1 O2 67.33(13) . . ?
O1 Na1 O2 111.15(14) 2_655 . ?
O2 Na1 O2 108.01(14) 3_665 . ?
O1 Na1 O2 111.15(14) 3_665 2_655 ?
O1 Na1 O2 139.95(15) . 2_655 ?
O1 Na1 O2 67.33(13) 2_655 2_655 ?
O2 Na1 O2 108.01(14) 3_665 2_655 ?
O2 Na1 O2 108.01(14) . 2_655 ?
O1 Na1 Co1 37.53(9) 3_665 3_665 ?
O1 Na1 Co1 79.53(13) . 3_665 ?
O1 Na1 Co1 40.55(9) 2_655 3_665 ?
O2 Na1 Co1 100.76(12) 3_665 3_665 ?
O2 Na1 Co1 141.99(15) . 3_665 ?
O2 Na1 Co1 85.35(12) 2_655 3_665 ?
O1 Na1 Co1 79.53(13) 3_665 2_655 ?
O1 Na1 Co1 40.55(9) . 2_655 ?
O1 Na1 Co1 37.53(9) 2_655 2_655 ?
O2 Na1 Co1 141.99(15) 3_665 2_655 ?
O2 Na1 Co1 85.35(12) . 2_655 ?
O2 Na1 Co1 100.76(11) 2_655 2_655 ?
Co1 Na1 Co1 56.89(6) 3_665 2_655 ?
O4 S1 O6 112.0(4) . . ?
O4 S1 O5 112.8(3) . . ?
O6 S1 O5 110.5(3) . . ?
O4 S1 C1 109.4(4) . . ?
O6 S1 C1 104.7(4) . . ?
O5 S1 C1 107.0(3) . . ?
C2 C1 S1 117.9(5) . . ?
C2 C1 H1B 107.8 . . ?
S1 C1 H1B 107.8 . . ?
C2 C1 H1A 107.8 . . ?
S1 C1 H1A 107.8 . . ?
H1B C1 H1A 107.2 . . ?
N1 C2 C1 113.4(5) . . ?
N1 C2 H2B 108.9 . . ?
C1 C2 H2B 108.9 . . ?
N1 C2 H2A 108.9 . . ?
C1 C2 H2A 108.9 . . ?
H2B C2 H2A 107.7 . . ?
N1 C3 C4 126.4(5) . . ?
N1 C3 H3 116.7 . . ?
C4 C3 H3 116.9 . . ?
C5 C4 C9 120.8(6) . . ?
C5 C4 C3 116.3(5) . . ?
C9 C4 C3 122.9(5) . . ?
C4 C5 C6 120.7(6) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C7 C6 C5 119.2(6) . . ?
C7 C6 H6 120.4 . . ?
C5 C6 H6 120.4 . . ?
C8 C7 C6 120.8(6) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
O2 C8 C7 125.0(6) . . ?
O2 C8 C9 114.1(5) . . ?
C7 C8 C9 120.9(6) . . ?
O1 C9 C4 123.6(5) . . ?
O1 C9 C8 119.0(5) . . ?
C4 C9 C8 117.4(5) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 178.8(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13 109.5 . . ?
C13' C14 C13 180.000(17) . . ?
C13' C14 N3' 180.000(8) . . ?
C13 C14 N3' 0.000(6) . . ?
C13' C14 N3 0.000(5) . . ?
C13 C14 N3 180.000(8) . . ?
N3' C14 N3 180.000(8) . . ?
N3 C13' C13' 0.001(5) 16_656 16_656 ?
N3 C13' H13' 75.8 16_656 . ?
C13' C13' H13' 75.8 16_656 . ?
C14 C13' H13' 104.2 . . ?
C3 N1 C2 117.6(5) . . ?
C3 N1 Co1 123.4(4) . . ?
C2 N1 Co1 119.1(4) . . ?
C11 N2 Co1 148.7(5) . . ?
N3 N3 C13' 0.001(6) 16_656 16_656 ?
N3 N3 H13' 87.0 16_656 . ?
C13' N3 H13' 87.0 16_656 . ?
C14 N3 H13' 93.0 . . ?
C14 N3' H13 98.4 . . ?
C9 O1 Co1 120.9(3) . . ?
C9 O1 Co1 121.8(3) . 2_655 ?
Co1 O1 Co1 97.27(14) . 2_655 ?
C9 O1 Na1 117.7(3) . . ?
Co1 O1 Na1 98.57(14) . . ?
Co1 O1 Na1 95.15(14) 2_655 . ?
C8 O2 C10 116.1(5) . . ?
C8 O2 Na1 116.9(3) . . ?
C10 O2 Na1 126.9(5) . . ?
Co1 O3 Co1 99.83(18) . 3_665 ?
Co1 O3 Co1 99.83(18) . 2_655 ?
Co1 O3 Co1 99.83(18) 3_665 2_655 ?
Co1 O3 H3A 117.9 . . ?
Co1 O3 H3A 117.9 3_665 . ?
Co1 O3 H3A 117.9 2_655 . ?
S1 O5 Co1 131.7(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N3' H13 O4 0.78 2.42 3.197(7) 170.7 2_656
O3 H3A N3' 0.85 1.83 2.68(2) 180.0 1_554

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.510
_refine_diff_density_min         -1.138
_refine_diff_density_rms         0.113


