# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhang, Jian'
_publ_contact_author_email       zhj@fjirsm.ac.cn

_publ_section_title              
;
Induction in Urothermal Synthesis of Homochiral
Porous Materials from Achiral Precursors
;

# Attachment '- compounds.cif'

# 1. SUBMISSION DETAILS

_publ_contact_author_address     
;
State Key Laboratory of Structural Chemistry,
Fujian Institute of Research on the Structure of Matter, CAS
Fuzhou, Fujian, China 350002
;
_publ_contact_author_fax         ?
loop_
_publ_author_name
'Jian Zhang'
'Yao Kang'
'Shumei Chen'
'Fei Wang'
'Xianhui Bu'

data_1
_database_code_depnum_ccdc_archive 'CCDC 784871'
#TrackingRef '- compounds.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Co2 N8 O12'
_chemical_formula_weight         790.47

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)22

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

_cell_length_a                   11.3358(2)
_cell_length_b                   11.3358(2)
_cell_length_c                   24.9541(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3206.61(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5595
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      24.04

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    1.084
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none

_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            26355
_diffrn_reflns_av_R_equivalents  0.1356
_diffrn_reflns_av_sigmaI/netI    0.0960
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.06
_reflns_number_total             2851
_reflns_number_gt                1705
_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 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^)+(0.1587P)^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    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0002(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_number_reflns         2851
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0989
_refine_ls_wR_factor_ref         0.2844
_refine_ls_wR_factor_gt          0.2621
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_restrained_S_all      1.153
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003

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 0.40050(14) 0.59950(14) 0.1250 0.0435(6) Uani 1 2 d S . .
Co2 Co 0.29241(19) 0.5000 0.2500 0.0435(6) Uani 1 2 d S . .
O1 O 0.2904(7) 0.3690(7) 0.1924(2) 0.055(2) Uani 1 1 d . . .
O2 O 0.4057(6) 0.4188(7) 0.1231(2) 0.054(2) Uani 1 1 d . . .
O3 O 0.3988(7) -0.2179(5) 0.1245(2) 0.048(2) Uani 1 1 d . . .
O4 O 0.4037(8) -0.1667(7) 0.0384(2) 0.059(2) Uani 1 1 d . . .
O5 O 0.4006(7) 0.5719(7) 0.0380(2) 0.050(2) Uani 1 1 d . . .
N1 N 0.3722(11) 0.4299(9) -0.0265(4) 0.068(3) Uani 1 1 d . . .
H1A H 0.4430 0.4298 -0.0389 0.081 Uiso 1 1 calc R . .
N2 N 0.2238(9) 0.4714(10) 0.0286(4) 0.061(3) Uani 1 1 d . . .
H2A H 0.1863 0.5064 0.0541 0.074 Uiso 1 1 calc R . .
C1 C 0.3556(11) 0.2215(11) 0.1359(4) 0.050(3) Uani 1 1 d . . .
C2 C 0.3968(13) 0.1907(11) 0.0829(3) 0.062(3) Uani 1 1 d . . .
H2B H 0.4177 0.2490 0.0585 0.074 Uiso 1 1 calc R . .
C3 C 0.4048(13) 0.0701(11) 0.0691(4) 0.069(4) Uani 1 1 d . . .
H3A H 0.4295 0.0508 0.0346 0.082 Uiso 1 1 calc R . .
C4 C 0.3782(11) -0.0199(11) 0.1035(3) 0.049(3) Uani 1 1 d . . .
C5 C 0.3397(14) 0.0142(12) 0.1560(4) 0.072(4) Uani 1 1 d . . .
H5A H 0.3218 -0.0444 0.1808 0.087 Uiso 1 1 calc R . .
C6 C 0.3287(12) 0.1263(9) 0.1706(4) 0.057(4) Uani 1 1 d . . .
H6A H 0.3023 0.1431 0.2051 0.069 Uiso 1 1 calc R . .
C7 C 0.3515(12) 0.3448(11) 0.1506(3) 0.051(3) Uani 1 1 d . . .
C8 C 0.3957(10) -0.1444(10) 0.0885(4) 0.044(3) Uani 1 1 d . . .
C9 C 0.3327(12) 0.4937(10) 0.0153(3) 0.048(3) Uani 1 1 d . . .
C10 C 0.2697(12) 0.3584(14) -0.0479(5) 0.075(4) Uani 1 1 d . . .
H10A H 0.2899 0.2754 -0.0506 0.090 Uiso 1 1 calc R . .
H10B H 0.2447 0.3868 -0.0827 0.090 Uiso 1 1 calc R . .
C11 C 0.1738(12) 0.3790(14) -0.0053(5) 0.084(5) Uani 1 1 d . . .
H11A H 0.1007 0.4050 -0.0217 0.101 Uiso 1 1 calc R . .
H11B H 0.1589 0.3078 0.0151 0.101 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 0.0572(9) 0.0572(9) 0.0160(8) 0.0006(7) 0.0006(7) 0.0000(11)
Co2 0.0449(14) 0.0714(17) 0.0141(8) -0.0009(9) 0.000 0.000
O1 0.075(6) 0.068(6) 0.022(3) -0.011(3) 0.007(4) 0.002(5)
O2 0.049(5) 0.098(7) 0.015(3) 0.009(4) 0.001(4) 0.006(4)
O3 0.109(7) 0.006(3) 0.030(3) 0.002(3) 0.004(4) 0.001(3)
O4 0.096(7) 0.053(5) 0.028(3) 0.002(3) -0.005(4) 0.017(5)
O5 0.065(5) 0.058(5) 0.026(3) -0.015(3) 0.007(4) -0.006(4)
N1 0.094(9) 0.074(8) 0.036(5) -0.006(5) 0.006(5) -0.014(6)
N2 0.047(7) 0.087(8) 0.049(5) -0.031(5) -0.007(5) -0.001(6)
C1 0.060(8) 0.061(8) 0.028(5) 0.001(5) -0.005(5) 0.003(6)
C2 0.109(11) 0.051(8) 0.025(5) -0.002(5) 0.022(6) -0.001(7)
C3 0.128(13) 0.046(8) 0.032(5) 0.002(5) 0.004(7) 0.002(8)
C4 0.065(8) 0.061(8) 0.021(4) 0.001(5) -0.002(5) 0.003(6)
C5 0.125(13) 0.046(8) 0.047(6) 0.012(6) 0.013(7) -0.002(8)
C6 0.115(12) 0.026(7) 0.031(5) 0.003(5) 0.022(6) 0.009(6)
C7 0.084(9) 0.056(8) 0.013(4) 0.017(5) -0.005(5) 0.002(6)
C8 0.061(8) 0.045(7) 0.027(5) 0.008(5) -0.005(5) -0.001(6)
C9 0.084(10) 0.050(7) 0.011(4) -0.014(4) 0.001(5) 0.006(7)
C10 0.075(10) 0.090(11) 0.059(7) -0.015(8) 0.002(7) -0.028(9)
C11 0.060(9) 0.121(13) 0.071(8) -0.037(9) 0.029(8) -0.024(9)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 2.050(8) 8_665 ?
Co1 O2 2.050(8) . ?
Co1 O3 2.070(6) 1_565 ?
Co1 O3 2.070(6) 8_565 ?
Co1 O5 2.193(6) 8_665 ?
Co1 O5 2.193(6) . ?
Co2 O4 2.035(8) 2 ?
Co2 O4 2.035(8) 8_565 ?
Co2 O1 2.067(7) 5_565 ?
Co2 O1 2.067(7) . ?
Co2 O5 2.130(8) 8_665 ?
Co2 O5 2.130(8) 2_655 ?
O1 C7 1.281(13) . ?
O2 C7 1.245(12) . ?
O3 C8 1.227(11) . ?
O3 Co1 2.070(6) 1_545 ?
O4 C8 1.279(11) . ?
O4 Co2 2.035(8) 4_554 ?
O5 C9 1.303(13) . ?
O5 Co2 2.130(8) 4_564 ?
N1 C9 1.346(13) . ?
N1 C10 1.514(16) . ?
N1 H1A 0.8600 . ?
N2 C9 1.303(15) . ?
N2 C11 1.462(15) . ?
N2 H2A 0.8600 . ?
C1 C6 1.418(14) . ?
C1 C2 1.444(13) . ?
C1 C7 1.447(16) . ?
C2 C3 1.414(17) . ?
C2 H2B 0.9300 . ?
C3 C4 1.367(15) . ?
C3 H3A 0.9300 . ?
C4 C5 1.435(14) . ?
C4 C8 1.473(16) . ?
C5 C6 1.328(16) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C10 C11 1.538(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?

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 O2 86.7(4) 8_665 . ?
O2 Co1 O3 92.2(3) 8_665 1_565 ?
O2 Co1 O3 178.0(3) . 1_565 ?
O2 Co1 O3 178.0(3) 8_665 8_565 ?
O2 Co1 O3 92.2(3) . 8_565 ?
O3 Co1 O3 89.0(5) 1_565 8_565 ?
O2 Co1 O5 80.5(3) 8_665 8_665 ?
O2 Co1 O5 91.1(3) . 8_665 ?
O3 Co1 O5 90.4(3) 1_565 8_665 ?
O3 Co1 O5 97.9(3) 8_565 8_665 ?
O2 Co1 O5 91.1(3) 8_665 . ?
O2 Co1 O5 80.5(3) . . ?
O3 Co1 O5 97.9(3) 1_565 . ?
O3 Co1 O5 90.4(3) 8_565 . ?
O5 Co1 O5 168.4(4) 8_665 . ?
O4 Co2 O4 91.1(5) 2 8_565 ?
O4 Co2 O1 92.9(3) 2 5_565 ?
O4 Co2 O1 86.2(3) 8_565 5_565 ?
O4 Co2 O1 86.2(3) 2 . ?
O4 Co2 O1 92.9(3) 8_565 . ?
O1 Co2 O1 178.8(5) 5_565 . ?
O4 Co2 O5 178.1(3) 2 8_665 ?
O4 Co2 O5 90.7(3) 8_565 8_665 ?
O1 Co2 O5 86.4(3) 5_565 8_665 ?
O1 Co2 O5 94.5(3) . 8_665 ?
O4 Co2 O5 90.7(3) 2 2_655 ?
O4 Co2 O5 178.1(3) 8_565 2_655 ?
O1 Co2 O5 94.5(3) 5_565 2_655 ?
O1 Co2 O5 86.4(3) . 2_655 ?
O5 Co2 O5 87.6(4) 8_665 2_655 ?
C7 O1 Co2 135.5(8) . . ?
C7 O2 Co1 130.2(8) . . ?
C8 O3 Co1 133.2(6) . 1_545 ?
C8 O4 Co2 129.5(7) . 4_554 ?
C9 O5 Co2 127.6(6) . 4_564 ?
C9 O5 Co1 121.8(6) . . ?
Co2 O5 Co1 109.8(3) 4_564 . ?
C9 N1 C10 107.8(11) . . ?
C9 N1 H1A 126.1 . . ?
C10 N1 H1A 126.1 . . ?
C9 N2 C11 111.0(9) . . ?
C9 N2 H2A 124.5 . . ?
C11 N2 H2A 124.5 . . ?
C6 C1 C2 116.4(11) . . ?
C6 C1 C7 125.0(9) . . ?
C2 C1 C7 118.5(10) . . ?
C3 C2 C1 118.5(10) . . ?
C3 C2 H2B 120.7 . . ?
C1 C2 H2B 120.7 . . ?
C4 C3 C2 123.7(10) . . ?
C4 C3 H3A 118.2 . . ?
C2 C3 H3A 118.2 . . ?
C3 C4 C5 116.1(11) . . ?
C3 C4 C8 121.7(9) . . ?
C5 C4 C8 122.1(10) . . ?
C6 C5 C4 122.5(11) . . ?
C6 C5 H5A 118.8 . . ?
C4 C5 H5A 118.8 . . ?
C5 C6 C1 122.7(10) . . ?
C5 C6 H6A 118.6 . . ?
C1 C6 H6A 118.6 . . ?
O2 C7 O1 124.9(11) . . ?
O2 C7 C1 119.6(10) . . ?
O1 C7 C1 115.5(10) . . ?
O3 C8 O4 125.5(10) . . ?
O3 C8 C4 118.0(8) . . ?
O4 C8 C4 116.6(9) . . ?
O5 C9 N2 125.5(9) . . ?
O5 C9 N1 120.4(11) . . ?
N2 C9 N1 114.1(11) . . ?
N1 C10 C11 102.6(10) . . ?
N1 C10 H10A 111.2 . . ?
C11 C10 H10A 111.3 . . ?
N1 C10 H10B 111.2 . . ?
C11 C10 H10B 111.2 . . ?
H10A C10 H10B 109.2 . . ?
N2 C11 C10 103.6(10) . . ?
N2 C11 H11A 111.0 . . ?
C10 C11 H11A 111.0 . . ?
N2 C11 H11B 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.06
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.932
_refine_diff_density_rms         0.149

#end

data_1-(-)
_database_code_depnum_ccdc_archive 'CCDC 812823'
#TrackingRef '- compounds.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 Co2 N8 O12'
_chemical_formula_weight         790.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(1)22

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

_cell_length_a                   11.3140(2)
_cell_length_b                   11.3140(2)
_cell_length_c                   25.2429(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3231.26(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    1.102
_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  'multiwire proportional'
_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            4044
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0650
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         24.42
_reflns_number_total             2047
_reflns_number_gt                1676
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_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 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^)+(0.1120P)^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    none
_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   -0.01(6)
_refine_ls_number_reflns         2047
_refine_ls_number_parameters     197
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.035

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 0.90371(11) 0.09629(11) 0.1250 0.0134(5) Uani 1 2 d S . .
Co2 Co 1.0000 0.20330(14) 0.0000 0.0128(5) Uani 1 2 d S . .
O2 O 1.0855(5) 0.0893(5) 0.1250(2) 0.0225(15) Uani 1 1 d . . .
O4 O 1.7242(5) 0.0951(6) 0.1247(2) 0.0242(15) Uani 1 1 d . . .
C11 C 0.8366(8) -0.0081(8) 0.0156(3) 0.020(2) Uani 1 1 d . . .
O3 O 1.6663(5) 0.0886(6) 0.2097(2) 0.0245(17) Uani 1 1 d . . .
O1 O 1.1357(5) 0.2015(6) 0.0550(2) 0.0233(16) Uani 1 1 d . . .
O5 O 0.9028(5) 0.0661(5) 0.0387(2) 0.0189(15) Uani 1 1 d . . .
N1 N 0.8700(7) -0.0742(7) -0.0263(3) 0.031(2) Uani 1 1 d . . .
H1A H 0.9403 -0.0760 -0.0392 0.037 Uiso 1 1 calc R . .
C4 C 1.5208(7) 0.1166(8) 0.1445(3) 0.018(2) Uani 1 1 d . . .
C7 C 1.1574(8) 0.1441(8) 0.0965(3) 0.018(2) Uani 1 1 d . . .
C21 C 1.6477(8) 0.0971(8) 0.1604(3) 0.021(2) Uani 1 1 d . . .
C6 C 1.3151(8) 0.1003(9) 0.1649(3) 0.029(2) Uani 1 1 d . . .
H6A H 1.2558 0.0810 0.1889 0.035 Uiso 1 1 calc R . .
C1 C 1.2860(8) 0.1394(8) 0.1136(3) 0.019(2) Uani 1 1 d . . .
C5 C 1.4310(8) 0.0909(9) 0.1791(4) 0.027(2) Uani 1 1 d . . .
H5A H 1.4497 0.0663 0.2132 0.033 Uiso 1 1 calc R . .
C3 C 1.4926(8) 0.1549(9) 0.0933(3) 0.027(2) Uani 1 1 d . . .
H3A H 1.5522 0.1711 0.0690 0.033 Uiso 1 1 calc R . .
N2 N 0.7268(7) -0.0353(8) 0.0293(3) 0.034(2) Uani 1 1 d . . .
H2A H 0.6881 0.0001 0.0539 0.041 Uiso 1 1 calc R . .
C2 C 1.3763(8) 0.1682(9) 0.0795(4) 0.032(3) Uani 1 1 d . . .
H2B H 1.3578 0.1974 0.0460 0.039 Uiso 1 1 calc R . .
C10 C 0.6792(10) -0.1323(11) -0.0024(4) 0.057(4) Uani 1 1 d . . .
H10A H 0.6017 -0.1133 -0.0164 0.069 Uiso 1 1 calc R . .
H10B H 0.6745 -0.2048 0.0180 0.069 Uiso 1 1 calc R . .
C9 C 0.7712(10) -0.1413(10) -0.0463(4) 0.039(3) Uani 1 1 d . . .
H9A H 0.7933 -0.2230 -0.0526 0.047 Uiso 1 1 calc R . .
H9B H 0.7416 -0.1075 -0.0791 0.047 Uiso 1 1 calc R . .
C32 C 1.332(4) 0.4939(19) 0.0774(14) 0.266(18) Uiso 1 1 d D . .
N4 N 1.269(3) 0.505(3) 0.1337(16) 0.272(18) Uiso 1 1 d D . .
N3 N 1.474(5) 0.499(6) 0.085(2) 0.59(4) Uiso 1 1 d D . .
C31 C 1.378(6) 0.520(11) 0.1792(16) 0.67(9) Uiso 1 1 d D . .
C30 C 1.491(5) 0.434(17) 0.145(3) 1.30(8) Uiso 1 1 d D . .
O8 O 1.246(2) 0.480(2) 0.0417(10) 0.324(12) Uiso 1 1 d 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 0.0112(6) 0.0112(6) 0.0180(8) 0.0002(6) 0.0002(6) -0.0005(8)
Co2 0.0141(9) 0.0119(9) 0.0125(8) 0.000 -0.0015(8) 0.000
O2 0.011(3) 0.034(4) 0.023(3) 0.004(4) 0.006(3) -0.003(3)
O4 0.010(3) 0.045(4) 0.018(3) 0.000(4) -0.001(3) -0.002(3)
C11 0.025(5) 0.018(5) 0.019(5) 0.004(4) -0.005(4) -0.003(5)
O3 0.016(3) 0.039(4) 0.019(3) -0.005(3) -0.004(3) 0.011(3)
O1 0.013(3) 0.032(4) 0.025(3) 0.007(3) -0.008(3) -0.007(3)
O5 0.023(3) 0.017(3) 0.016(3) 0.001(3) 0.005(3) -0.005(3)
N1 0.027(5) 0.041(5) 0.024(4) -0.004(4) 0.011(4) -0.013(4)
C4 0.012(5) 0.025(5) 0.017(4) 0.001(4) -0.002(4) -0.003(4)
C7 0.017(5) 0.023(5) 0.014(5) -0.005(5) -0.006(4) -0.002(5)
C21 0.022(5) 0.022(5) 0.020(5) 0.002(5) -0.004(5) 0.004(5)
C6 0.015(5) 0.045(7) 0.027(5) 0.014(5) 0.004(5) -0.001(5)
C1 0.017(5) 0.027(5) 0.012(4) 0.004(4) 0.000(4) -0.003(5)
C5 0.016(5) 0.043(6) 0.023(5) 0.005(5) -0.013(5) 0.004(5)
C3 0.016(5) 0.044(6) 0.022(5) 0.007(5) 0.008(5) -0.010(6)
N2 0.018(5) 0.055(6) 0.028(4) -0.017(4) 0.006(4) -0.012(5)
C2 0.014(5) 0.054(7) 0.028(5) 0.027(5) -0.018(5) -0.008(5)
C10 0.054(8) 0.079(9) 0.039(6) -0.018(7) 0.001(6) -0.050(7)
C9 0.049(7) 0.035(6) 0.034(5) -0.021(5) -0.008(5) -0.021(6)

_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 O4 2.031(6) 8_675 ?
Co1 O4 2.031(6) 1_455 ?
Co1 O2 2.059(6) . ?
Co1 O2 2.059(6) 8_665 ?
Co1 O5 2.205(5) . ?
Co1 O5 2.205(5) 8_665 ?
Co2 O3 2.053(6) 4_674 ?
Co2 O3 2.053(6) 8_675 ?
Co2 O1 2.070(5) 5_755 ?
Co2 O1 2.070(5) . ?
Co2 O5 2.139(6) 5_755 ?
Co2 O5 2.139(6) . ?
O2 C7 1.251(10) . ?
O4 C21 1.249(10) . ?
O4 Co1 2.031(6) 1_655 ?
C11 O5 1.268(10) . ?
C11 N2 1.325(11) . ?
C11 N1 1.348(11) . ?
O3 C21 1.267(10) . ?
O3 Co2 2.053(6) 3_745 ?
O1 C7 1.256(10) . ?
N1 C9 1.443(12) . ?
N1 H1A 0.8600 . ?
C4 C5 1.370(12) . ?
C4 C3 1.400(11) . ?
C4 C21 1.507(12) . ?
C7 C1 1.518(12) . ?
C6 C5 1.364(12) . ?
C6 C1 1.407(12) . ?
C6 H6A 0.9300 . ?
C1 C2 1.376(12) . ?
C5 H5A 0.9300 . ?
C3 C2 1.370(13) . ?
C3 H3A 0.9300 . ?
N2 C10 1.460(12) . ?
N2 H2A 0.8600 . ?
C2 H2B 0.9300 . ?
C10 C9 1.525(14) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C32 O8 1.34(3) . ?
C32 N4 1.60(3) . ?
C32 N3 1.62(3) . ?
N4 C31 1.70(5) . ?
N3 C30 1.69(6) . ?
N3 C31 1.44(10) 8_775 ?
C31 C30 2.83(19) 8_775 ?
C31 N3 1.44(10) 8_775 ?
C30 C31 2.83(19) 8_775 ?
C30 C30 1.6(3) 8_775 ?

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
O4 Co1 O4 90.8(4) 8_675 1_455 ?
O4 Co1 O2 91.8(2) 8_675 . ?
O4 Co1 O2 177.4(3) 1_455 . ?
O4 Co1 O2 177.4(3) 8_675 8_665 ?
O4 Co1 O2 91.8(2) 1_455 8_665 ?
O2 Co1 O2 85.6(3) . 8_665 ?
O4 Co1 O5 99.1(2) 8_675 . ?
O4 Co1 O5 89.4(2) 1_455 . ?
O2 Co1 O5 89.9(2) . . ?
O2 Co1 O5 81.1(2) 8_665 . ?
O4 Co1 O5 89.4(2) 8_675 8_665 ?
O4 Co1 O5 99.1(2) 1_455 8_665 ?
O2 Co1 O5 81.1(2) . 8_665 ?
O2 Co1 O5 89.9(2) 8_665 8_665 ?
O5 Co1 O5 167.8(3) . 8_665 ?
O3 Co2 O3 88.1(3) 4_674 8_675 ?
O3 Co2 O1 92.1(3) 4_674 5_755 ?
O3 Co2 O1 88.7(2) 8_675 5_755 ?
O3 Co2 O1 88.7(2) 4_674 . ?
O3 Co2 O1 92.1(3) 8_675 . ?
O1 Co2 O1 178.8(4) 5_755 . ?
O3 Co2 O5 92.5(2) 4_674 5_755 ?
O3 Co2 O5 177.3(2) 8_675 5_755 ?
O1 Co2 O5 93.9(2) 5_755 5_755 ?
O1 Co2 O5 85.3(2) . 5_755 ?
O3 Co2 O5 177.3(2) 4_674 . ?
O3 Co2 O5 92.5(2) 8_675 . ?
O1 Co2 O5 85.3(2) 5_755 . ?
O1 Co2 O5 93.9(2) . . ?
O5 Co2 O5 86.9(3) 5_755 . ?
C7 O2 Co1 129.1(6) . . ?
C21 O4 Co1 133.6(5) . 1_655 ?
O5 C11 N2 125.9(8) . . ?
O5 C11 N1 124.3(8) . . ?
N2 C11 N1 109.8(8) . . ?
C21 O3 Co2 130.0(6) . 3_745 ?
C7 O1 Co2 135.2(6) . . ?
C11 O5 Co2 125.0(5) . . ?
C11 O5 Co1 124.1(5) . . ?
Co2 O5 Co1 109.7(2) . . ?
C11 N1 C9 110.5(8) . . ?
C11 N1 H1A 124.9 . . ?
C9 N1 H1A 124.7 . . ?
C5 C4 C3 119.0(8) . . ?
C5 C4 C21 120.5(7) . . ?
C3 C4 C21 120.4(8) . . ?
O1 C7 O2 127.4(8) . . ?
O1 C7 C1 116.3(8) . . ?
O2 C7 C1 116.2(8) . . ?
O4 C21 O3 126.3(8) . . ?
O4 C21 C4 118.2(7) . . ?
O3 C21 C4 115.5(8) . . ?
C5 C6 C1 119.4(9) . . ?
C5 C6 H6A 120.3 . . ?
C1 C6 H6A 120.3 . . ?
C2 C1 C6 118.5(8) . . ?
C2 C1 C7 121.6(7) . . ?
C6 C1 C7 119.8(8) . . ?
C6 C5 C4 122.0(8) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 118.8 . . ?
C2 C3 C4 119.2(9) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.6 . . ?
C11 N2 C10 112.2(8) . . ?
C11 N2 H2A 123.7 . . ?
C10 N2 H2A 124.2 . . ?
C1 C2 C3 121.8(8) . . ?
C1 C2 H2B 119.1 . . ?
C3 C2 H2B 119.1 . . ?
N2 C10 C9 101.3(7) . . ?
N2 C10 H10A 111.1 . . ?
C9 C10 H10A 111.2 . . ?
N2 C10 H10B 112.1 . . ?
C9 C10 H10B 111.5 . . ?
H10A C10 H10B 109.3 . . ?
N1 C9 C10 103.8(7) . . ?
N1 C9 H9A 111.2 . . ?
C10 C9 H9A 111.0 . . ?
N1 C9 H9B 110.7 . . ?
C10 C9 H9B 111.2 . . ?
H9A C9 H9B 108.9 . . ?
O8 C32 N4 106(4) . . ?
O8 C32 N3 144(4) . . ?
N4 C32 N3 109.7(15) . . ?
C32 N4 C31 106.4(15) . . ?
C32 N3 C30 102(2) . . ?
C32 N3 C31 93(6) . 8_775 ?
C30 N3 C31 130(8) . 8_775 ?
C30 C31 N4 96(3) 8_775 . ?
C30 C31 N3 27(4) 8_775 8_775 ?
N4 C31 N3 123(5) . 8_775 ?
C31 C30 N3 23(4) 8_775 . ?
C31 C30 C30 36(4) 8_775 8_775 ?
N3 C30 C30 42(5) . 8_775 ?

_diffrn_measured_fraction_theta_max 0.814
_diffrn_reflns_theta_full        24.42
_diffrn_measured_fraction_theta_full 0.814
_refine_diff_density_max         1.034
_refine_diff_density_min         -0.537
_refine_diff_density_rms         0.103

#end

data_7-(+)
_database_code_depnum_ccdc_archive 'CCDC 812824'
#TrackingRef '- compounds.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Co2 N8 O12'
_chemical_formula_weight         784.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4(3)22

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

_cell_length_a                   11.3108(2)
_cell_length_b                   11.3108(2)
_cell_length_c                   25.2380(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3228.80(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .20
_exptl_crystal_size_mid          .13
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    1.076
_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  'multiwire proportional'
_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            3512
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         22.82
_reflns_number_total             1617
_reflns_number_gt                1340
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0906P)^2^+3.1257P] 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    none
_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   -0.02(6)
_refine_ls_number_reflns         1617
_refine_ls_number_parameters     93
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1532
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.007

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 0.5000 0.70322(16) 0.0000 0.0135(6) Uiso 1 2 d S . .
Co2 Co 0.59629(12) 0.59629(12) 0.1250 0.0138(6) Uiso 1 2 d S . .
O2 O 0.5853(5) 0.5901(5) -0.1249(2) 0.0237(17) Uiso 1 1 d . . .
O4 O 1.2240(6) 0.5954(6) -0.1247(3) 0.0232(17) Uiso 1 1 d . . .
C9 C 0.6627(8) 0.4912(9) 0.0155(4) 0.019(3) Uiso 1 1 d . . .
C4 C 1.0203(9) 0.6155(9) -0.1444(4) 0.018(3) Uiso 1 1 d . . .
C1 C 0.7852(8) 0.6383(8) -0.1135(4) 0.013(2) Uiso 1 1 d . . .
O3 O 1.1671(6) 0.5875(6) -0.2097(2) 0.0247(19) Uiso 1 1 d . . .
O5 O 0.5981(5) 0.5658(5) 0.0391(2) 0.0186(17) Uiso 1 1 d . . .
N1 N 0.6295(8) 0.4266(8) -0.0259(3) 0.030(2) Uiso 1 1 d . . .
H1A H 0.5590 0.4242 -0.0387 0.036 Uiso 1 1 calc R . .
O1 O 0.6361(6) 0.7004(6) -0.0548(3) 0.0228(19) Uiso 1 1 d . . .
C3 C 0.9921(10) 0.6539(9) -0.0934(4) 0.025(3) Uiso 1 1 d . . .
H3A H 1.0521 0.6701 -0.0692 0.030 Uiso 1 1 calc R . .
C6 C 0.8152(10) 0.5999(9) -0.1642(4) 0.028(3) Uiso 1 1 d . . .
H6A H 0.7561 0.5802 -0.1883 0.034 Uiso 1 1 calc R . .
C7 C 0.6597(9) 0.6449(9) -0.0963(4) 0.022(3) Uiso 1 1 d . . .
C5 C 0.9305(9) 0.5912(9) -0.1786(4) 0.026(3) Uiso 1 1 d . . .
H5A H 0.9487 0.5679 -0.2129 0.031 Uiso 1 1 calc R . .
C2 C 0.8773(9) 0.6675(9) -0.0790(4) 0.024(3) Uiso 1 1 d . . .
H2A H 0.8596 0.6969 -0.0455 0.029 Uiso 1 1 calc R . .
C12 C 0.8187(11) 0.3674(11) -0.0028(5) 0.052(3) Uiso 1 1 d . . .
H12A H 0.8218 0.2943 0.0173 0.062 Uiso 1 1 calc R . .
H12B H 0.8970 0.3854 -0.0163 0.062 Uiso 1 1 calc R . .
C8 C 1.1471(9) 0.5977(9) -0.1605(4) 0.020(3) Uiso 1 1 d . . .
N2 N 0.7725(8) 0.4641(8) 0.0291(3) 0.030(2) Uiso 1 1 d . . .
H2B H 0.8115 0.4992 0.0538 0.036 Uiso 1 1 calc R . .
C11 C 0.7302(10) 0.3602(11) -0.0465(5) 0.040(3) Uiso 1 1 d . . .
H11A H 0.7606 0.3959 -0.0787 0.048 Uiso 1 1 calc R . .
H11B H 0.7087 0.2787 -0.0538 0.048 Uiso 1 1 calc R . .
C32 C 0.839(3) -0.001(3) -0.0906(14) 0.198(11) Uiso 1 1 d . . .
O8 O 0.762(3) 0.006(2) -0.1429(11) 0.289(12) Uiso 1 1 d . . .
N4 N 0.758(3) -0.026(3) -0.0448(11) 0.242(12) Uiso 1 1 d . . .
N3 N 0.981(3) 0.001(3) -0.0757(12) 0.394(15) Uiso 1 1 d . . .

_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 O3 2.041(7) 8_674 ?
Co1 O3 2.041(7) 4_575 ?
Co1 O1 2.069(6) . ?
Co1 O1 2.069(6) 5_655 ?
Co1 O5 2.150(6) 5_655 ?
Co1 O5 2.150(6) . ?
Co2 O4 2.033(6) 4_575 ?
Co2 O4 2.033(6) 5_755 ?
Co2 O2 2.055(6) 5_655 ?
Co2 O2 2.055(6) 4_565 ?
Co2 O5 2.195(6) . ?
Co2 O5 2.195(6) 7 ?
O2 C7 1.270(11) . ?
O2 Co2 2.055(6) 3_654 ?
O4 C8 1.255(11) . ?
O4 Co2 2.033(6) 3_754 ?
C9 O5 1.266(11) . ?
C9 N1 1.329(12) . ?
C9 N2 1.325(12) . ?
C4 C5 1.361(13) . ?
C4 C3 1.395(13) . ?
C4 C8 1.503(14) . ?
C1 C2 1.397(13) . ?
C1 C6 1.395(13) . ?
C1 C7 1.485(14) . ?
O3 C8 1.268(11) . ?
O3 Co1 2.041(7) 3_754 ?
N1 C11 1.461(14) . ?
N1 H1A 0.8600 . ?
O1 C7 1.252(11) . ?
C3 C2 1.358(14) . ?
C3 H3A 0.9300 . ?
C6 C5 1.357(15) . ?
C6 H6A 0.9300 . ?
C5 H5A 0.9300 . ?
C2 H2A 0.9300 . ?
C12 N2 1.456(14) . ?
C12 C11 1.492(16) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N2 H2B 0.8600 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C32 O8 1.58(4) . ?
C32 N4 1.50(3) . ?
C32 N3 1.65(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Co1 O3 88.1(4) 8_674 4_575 ?
O3 Co1 O1 92.2(3) 8_674 . ?
O3 Co1 O1 89.0(3) 4_575 . ?
O3 Co1 O1 89.0(3) 8_674 5_655 ?
O3 Co1 O1 92.2(3) 4_575 5_655 ?
O1 Co1 O1 178.2(4) . 5_655 ?
O3 Co1 O5 92.3(2) 8_674 5_655 ?
O3 Co1 O5 177.1(2) 4_575 5_655 ?
O1 Co1 O5 93.8(3) . 5_655 ?
O1 Co1 O5 84.9(2) 5_655 5_655 ?
O3 Co1 O5 177.1(2) 8_674 . ?
O3 Co1 O5 92.3(2) 4_575 . ?
O1 Co1 O5 84.9(2) . . ?
O1 Co1 O5 93.8(3) 5_655 . ?
O5 Co1 O5 87.4(3) 5_655 . ?
O4 Co2 O4 90.6(4) 4_575 5_755 ?
O4 Co2 O2 91.7(2) 4_575 5_655 ?
O4 Co2 O2 177.7(3) 5_755 5_655 ?
O4 Co2 O2 177.7(3) 4_575 4_565 ?
O4 Co2 O2 91.7(2) 5_755 4_565 ?
O2 Co2 O2 86.1(3) 5_655 4_565 ?
O4 Co2 O5 99.3(2) 4_575 . ?
O4 Co2 O5 89.2(2) 5_755 . ?
O2 Co2 O5 90.2(2) 5_655 . ?
O2 Co2 O5 81.0(2) 4_565 . ?
O4 Co2 O5 89.2(2) 4_575 7 ?
O4 Co2 O5 99.3(2) 5_755 7 ?
O2 Co2 O5 81.0(2) 5_655 7 ?
O2 Co2 O5 90.2(2) 4_565 7 ?
O5 Co2 O5 168.0(3) . 7 ?
C7 O2 Co2 130.2(6) . 3_654 ?
C8 O4 Co2 133.7(6) . 3_754 ?
O5 C9 N1 125.1(9) . . ?
O5 C9 N2 124.9(9) . . ?
N1 C9 N2 110.0(9) . . ?
C5 C4 C3 118.5(10) . . ?
C5 C4 C8 120.9(9) . . ?
C3 C4 C8 120.6(9) . . ?
C2 C1 C6 117.7(9) . . ?
C2 C1 C7 121.3(9) . . ?
C6 C1 C7 121.0(9) . . ?
C8 O3 Co1 131.4(6) . 3_754 ?
C9 O5 Co1 124.3(6) . . ?
C9 O5 Co2 125.2(6) . . ?
Co1 O5 Co2 109.6(3) . . ?
C9 N1 C11 110.0(9) . . ?
C9 N1 H1A 125.1 . . ?
C11 N1 H1A 124.9 . . ?
C7 O1 Co1 136.6(7) . . ?
C2 C3 C4 120.1(11) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 120.0 . . ?
C5 C6 C1 120.1(10) . . ?
C5 C6 H6A 120.1 . . ?
C1 C6 H6A 119.9 . . ?
O1 C7 O2 125.4(10) . . ?
O1 C7 C1 118.2(9) . . ?
O2 C7 C1 116.3(9) . . ?
C4 C5 C6 122.3(10) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.9 . . ?
C3 C2 C1 121.3(10) . . ?
C3 C2 H2A 119.4 . . ?
C1 C2 H2A 119.3 . . ?
N2 C12 C11 102.1(9) . . ?
N2 C12 H12A 111.4 . . ?
C11 C12 H12A 111.3 . . ?
N2 C12 H12B 111.3 . . ?
C11 C12 H12B 111.2 . . ?
H12A C12 H12B 109.4 . . ?
O4 C8 O3 125.4(9) . . ?
O4 C8 C4 118.0(9) . . ?
O3 C8 C4 116.6(9) . . ?
C9 N2 C12 111.5(9) . . ?
C9 N2 H2B 123.9 . . ?
C12 N2 H2B 124.5 . . ?
N1 C11 C12 103.4(9) . . ?
N1 C11 H11A 110.9 . . ?
C12 C11 H11A 111.1 . . ?
N1 C11 H11B 111.1 . . ?
C12 C11 H11B 111.4 . . ?
H11A C11 H11B 108.9 . . ?
O8 C32 N4 109(3) . . ?
O8 C32 N3 136(3) . . ?
N4 C32 N3 115(3) . . ?

_diffrn_measured_fraction_theta_max 0.790
_diffrn_reflns_theta_full        22.82
_diffrn_measured_fraction_theta_full 0.790
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.104

#end