# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Xianhui Bu'
_publ_contact_author_email       XBU@CSULB.EDU

_publ_section_title              
;
Absolute Helicity Induction in Three-Dimensional
Homochiral Frameworks
;
loop_
_publ_author_name
'Xianhui Bu.'
'Jian Zhang.'

# Attachment 'compounds.cif'

data_1D_702688
_database_code_depnum_ccdc_archive 'CCDC 702688'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Co2 N2 O9'
_chemical_formula_weight         578.29

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.95430(10)
_cell_length_b                   13.3217(2)
_cell_length_c                   10.53710(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.1950(10)
_cell_angle_gamma                90.00
_cell_volume                     1179.66(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    398
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      26.14

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .14
_exptl_crystal_size_min          .10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             590
_exptl_absorpt_coefficient_mu    1.461
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .6500
_exptl_absorpt_correction_T_max  .8500

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      273(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         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11273
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.14
_reflns_number_total             4393
_reflns_number_gt                3719
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0489P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(18)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         4393
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.0935
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.950
_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
Co1 Co 0.52814(7) 0.26407(4) 0.06858(6) 0.02254(16) Uani 1 1 d . . .
Co2 Co 0.65440(7) 0.09015(5) 0.31213(6) 0.02185(16) Uani 1 1 d . . .
O1W O 0.4397(5) 0.4038(3) 0.0345(4) 0.0423(10) Uani 1 1 d . . .
H1WA H 0.5105 0.4443 0.0710 0.063 Uiso 1 1 calc R . .
O1 O -0.2559(4) 0.0540(2) 0.1583(3) 0.0295(8) Uani 1 1 d . . .
O2 O -0.2745(4) 0.2016(3) 0.0569(4) 0.0355(9) Uani 1 1 d . . .
O3 O 0.4424(4) 0.1652(2) 0.1713(3) 0.0272(8) Uani 1 1 d . . .
O4 O 0.4456(4) 0.0056(2) 0.2180(3) 0.0290(8) Uani 1 1 d . . .
O5 O 0.3998(5) 0.0723(3) 0.8781(4) 0.0477(10) Uani 1 1 d . . .
O6 O 0.4114(4) 0.2381(2) 0.8657(3) 0.0337(8) Uani 1 1 d . . .
O7 O 0.8082(4) 0.2042(2) 0.3819(3) 0.0277(8) Uani 1 1 d . . .
O8 O 0.6775(4) 0.3326(2) 0.2518(3) 0.0349(8) Uani 1 1 d . . .
N1 N 0.5634(5) 0.1174(3) 0.4750(4) 0.0297(10) Uani 1 1 d . . .
N2 N 1.1808(5) 0.4870(3) 0.5650(4) 0.0269(9) Uani 1 1 d . . .
C1 C -0.0814(5) 0.0875(4) 0.0332(4) 0.0283(10) Uani 1 1 d . . .
C2 C 0.0854(7) 0.1272(5) 0.1312(6) 0.0540(18) Uani 1 1 d . . .
C3 C 0.1964(5) 0.0726(4) 0.0675(5) 0.0263(11) Uani 1 1 d . . .
H3A H 0.1844 0.1068 -0.0179 0.032 Uiso 1 1 calc R . .
C4 C 0.1368(8) -0.0309(5) 0.0335(9) 0.077(2) Uani 1 1 d . . .
H4A H 0.1991 -0.0783 0.1010 0.092 Uiso 1 1 calc R . .
H4B H 0.1389 -0.0508 -0.0545 0.092 Uiso 1 1 calc R . .
C5 C -0.0472(9) -0.0237(6) 0.0330(9) 0.080(2) Uani 1 1 d . . .
H5A H -0.1207 -0.0556 -0.0469 0.096 Uiso 1 1 calc R . .
H5B H -0.0564 -0.0559 0.1126 0.096 Uiso 1 1 calc R . .
C6 C -0.1111(9) 0.1361(6) -0.1065(7) 0.075(2) Uani 1 1 d . . .
H6A H -0.2115 0.1137 -0.1688 0.112 Uiso 1 1 calc R . .
H6B H -0.0276 0.1170 -0.1394 0.112 Uiso 1 1 calc R . .
H6C H -0.1125 0.2078 -0.0982 0.112 Uiso 1 1 calc R . .
C7 C 0.0993(10) 0.2465(5) 0.1199(9) 0.088(3) Uani 1 1 d . . .
H7A H 0.2013 0.2685 0.1801 0.132 Uiso 1 1 calc R . .
H7B H 0.0168 0.2785 0.1440 0.132 Uiso 1 1 calc R . .
H7C H 0.0883 0.2641 0.0287 0.132 Uiso 1 1 calc R . .
C8 C 0.1151(7) 0.1096(10) 0.2691(6) 0.123(5) Uani 1 1 d . . .
H8A H 0.1088 0.0389 0.2840 0.185 Uiso 1 1 calc R . .
H8B H 0.0374 0.1443 0.2965 0.185 Uiso 1 1 calc R . .
H8C H 0.2196 0.1335 0.3209 0.185 Uiso 1 1 calc R . .
C9 C -0.2148(5) 0.1154(4) 0.0860(4) 0.0262(11) Uani 1 1 d . . .
C10 C 0.3702(5) 0.0800(4) 0.1553(4) 0.0242(10) Uani 1 1 d . . .
C11 C 0.5131(6) 0.0409(4) 0.5283(5) 0.0354(13) Uani 1 1 d . . .
H11A H 0.5112 -0.0222 0.4899 0.042 Uiso 1 1 calc R . .
C12 C 0.4624(6) 0.0487(4) 0.6388(5) 0.0313(12) Uani 1 1 d . . .
H12A H 0.4305 -0.0079 0.6743 0.038 Uiso 1 1 calc R . .
C13 C 0.4604(6) 0.1416(4) 0.6943(5) 0.0287(11) Uani 1 1 d . . .
C14 C 0.5073(6) 0.2227(4) 0.6376(5) 0.0358(13) Uani 1 1 d . . .
H14A H 0.5065 0.2868 0.6723 0.043 Uiso 1 1 calc R . .
C15 C 0.5560(6) 0.2079(4) 0.5278(5) 0.0366(13) Uani 1 1 d . . .
H15A H 0.5851 0.2637 0.4886 0.044 Uiso 1 1 calc R . .
C16 C 0.4174(6) 0.1505(4) 0.8217(5) 0.0288(11) Uani 1 1 d . . .
C17 C 1.0696(7) 0.5165(4) 0.4509(5) 0.0367(13) Uani 1 1 d . . .
H17A H 1.0785 0.5806 0.4193 0.044 Uiso 1 1 calc R . .
C18 C 0.9425(6) 0.4589(4) 0.3767(5) 0.0320(12) Uani 1 1 d . . .
H18A H 0.8668 0.4841 0.2985 0.038 Uiso 1 1 calc R . .
C19 C 0.9296(6) 0.3636(4) 0.4201(5) 0.0282(12) Uani 1 1 d . . .
C20 C 1.0469(6) 0.3307(4) 0.5365(5) 0.0360(13) Uani 1 1 d . . .
H20A H 1.0443 0.2655 0.5673 0.043 Uiso 1 1 calc R . .
C21 C 1.1677(7) 0.3951(4) 0.6066(5) 0.0396(14) Uani 1 1 d . . .
H21A H 1.2432 0.3728 0.6868 0.048 Uiso 1 1 calc R . .
C22 C 0.7940(6) 0.2959(3) 0.3439(5) 0.0237(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0214(3) 0.0196(3) 0.0259(3) 0.0011(3) 0.0071(3) 0.0018(3)
Co2 0.0191(3) 0.0208(3) 0.0236(3) 0.0013(3) 0.0047(3) 0.0004(3)
O1W 0.050(2) 0.0201(19) 0.043(2) 0.0004(16) -0.0012(19) 0.0071(17)
O1 0.0210(18) 0.033(2) 0.0352(19) 0.0020(16) 0.0102(15) 0.0010(15)
O2 0.027(2) 0.036(2) 0.047(2) 0.0075(17) 0.0175(17) 0.0099(17)
O3 0.0256(19) 0.0268(19) 0.0315(19) -0.0040(15) 0.0128(15) -0.0047(15)
O4 0.0196(18) 0.0244(19) 0.038(2) 0.0014(16) 0.0033(16) 0.0022(15)
O5 0.081(3) 0.032(2) 0.041(2) 0.0032(18) 0.035(2) 0.005(2)
O6 0.046(2) 0.026(2) 0.0234(18) -0.0015(14) 0.0053(16) 0.0089(16)
O7 0.0252(19) 0.0191(19) 0.031(2) 0.0030(14) 0.0002(15) -0.0029(15)
O8 0.029(2) 0.0207(18) 0.039(2) -0.0013(16) -0.0089(17) 0.0017(15)
N1 0.028(2) 0.033(3) 0.029(2) -0.0002(18) 0.0106(19) -0.0016(19)
N2 0.025(2) 0.026(2) 0.024(2) -0.0009(17) 0.0007(19) -0.0036(18)
C1 0.019(2) 0.040(3) 0.023(2) -0.007(2) 0.0042(19) 0.004(3)
C2 0.024(3) 0.087(5) 0.047(4) -0.009(3) 0.008(3) 0.011(3)
C3 0.016(2) 0.035(3) 0.030(2) 0.002(2) 0.010(2) 0.002(2)
C4 0.046(4) 0.045(4) 0.103(6) -0.018(4) -0.020(4) -0.010(3)
C5 0.064(5) 0.075(6) 0.106(6) -0.025(5) 0.035(5) -0.007(4)
C6 0.067(5) 0.096(6) 0.081(5) 0.019(4) 0.051(4) 0.031(4)
C7 0.078(5) 0.030(5) 0.157(8) -0.003(5) 0.041(5) -0.001(4)
C8 0.023(3) 0.314(15) 0.028(3) -0.063(6) 0.004(3) 0.013(6)
C9 0.015(2) 0.037(3) 0.021(2) -0.004(2) 0.000(2) -0.001(2)
C10 0.019(2) 0.032(3) 0.023(2) -0.008(2) 0.0104(19) -0.006(2)
C11 0.038(3) 0.030(3) 0.038(3) -0.007(2) 0.013(3) 0.001(3)
C12 0.042(3) 0.030(3) 0.025(3) -0.003(2) 0.016(2) -0.012(2)
C13 0.033(3) 0.031(3) 0.022(2) 0.003(2) 0.009(2) 0.003(2)
C14 0.041(3) 0.026(3) 0.046(3) 0.002(2) 0.022(3) 0.005(2)
C15 0.045(4) 0.029(3) 0.041(3) 0.002(2) 0.022(3) 0.001(3)
C16 0.030(3) 0.027(3) 0.027(3) 0.000(2) 0.008(2) 0.004(2)
C17 0.053(4) 0.023(3) 0.034(3) 0.002(2) 0.014(3) -0.007(3)
C18 0.032(3) 0.029(3) 0.026(3) 0.005(2) -0.002(2) -0.007(2)
C19 0.027(3) 0.029(3) 0.025(3) -0.004(2) 0.004(2) 0.002(2)
C20 0.036(4) 0.020(3) 0.039(3) 0.004(2) -0.003(3) -0.007(2)
C21 0.043(3) 0.034(3) 0.028(3) 0.003(2) -0.005(3) -0.004(3)
C22 0.021(3) 0.023(3) 0.027(3) -0.009(2) 0.008(2) -0.003(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O2 1.995(3) 1_655 ?
Co1 O1W 2.006(3) . ?
Co1 O3 2.018(3) . ?
Co1 O6 2.059(3) 1_554 ?
Co1 O8 2.137(3) . ?
Co2 O7 2.012(3) . ?
Co2 O1 2.099(3) 1_655 ?
Co2 N2 2.103(4) 2_746 ?
Co2 O4 2.114(3) . ?
Co2 N1 2.169(4) . ?
Co2 O3 2.205(3) . ?
Co2 C10 2.514(4) . ?
O1W H1WA 0.8200 . ?
O1 C9 1.257(5) . ?
O1 Co2 2.099(3) 1_455 ?
O2 C9 1.259(5) . ?
O2 Co1 1.995(3) 1_455 ?
O3 C10 1.289(6) . ?
O4 C10 1.251(6) . ?
O5 C16 1.236(6) . ?
O6 C16 1.264(6) . ?
O6 Co1 2.059(3) 1_556 ?
O7 C22 1.278(6) . ?
O8 C22 1.253(6) . ?
N1 C11 1.317(6) . ?
N1 C15 1.339(6) . ?
N2 C21 1.320(6) . ?
N2 C17 1.328(6) . ?
N2 Co2 2.103(4) 2_756 ?
C1 C5 1.513(9) . ?
C1 C9 1.528(6) . ?
C1 C6 1.545(8) . ?
C1 C2 1.585(8) . ?
C2 C8 1.403(9) . ?
C2 C3 1.558(7) . ?
C2 C7 1.602(9) . ?
C3 C4 1.478(8) . ?
C3 C10 1.514(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.649(10) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.392(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.371(7) . ?
C12 H12A 0.9300 . ?
C13 C14 1.370(7) . ?
C13 C16 1.523(6) . ?
C14 C15 1.384(7) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.372(7) . ?
C17 H17A 0.9300 . ?
C18 C19 1.368(7) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(6) . ?
C19 C22 1.503(6) . ?
C20 C21 1.379(7) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?

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 O1W 132.76(15) 1_655 . ?
O2 Co1 O3 105.68(14) 1_655 . ?
O1W Co1 O3 120.14(15) . . ?
O2 Co1 O6 90.51(14) 1_655 1_554 ?
O1W Co1 O6 86.69(14) . 1_554 ?
O3 Co1 O6 107.26(13) . 1_554 ?
O2 Co1 O8 86.71(14) 1_655 . ?
O1W Co1 O8 81.40(14) . . ?
O3 Co1 O8 91.70(14) . . ?
O6 Co1 O8 160.87(13) 1_554 . ?
O7 Co2 O1 93.41(13) . 1_655 ?
O7 Co2 N2 91.27(14) . 2_746 ?
O1 Co2 N2 87.20(14) 1_655 2_746 ?
O7 Co2 O4 163.14(13) . . ?
O1 Co2 O4 91.58(13) 1_655 . ?
N2 Co2 O4 105.05(15) 2_746 . ?
O7 Co2 N1 88.92(14) . . ?
O1 Co2 N1 176.28(15) 1_655 . ?
N2 Co2 N1 89.85(15) 2_746 . ?
O4 Co2 N1 86.99(14) . . ?
O7 Co2 O3 103.01(13) . . ?
O1 Co2 O3 93.14(12) 1_655 . ?
N2 Co2 O3 165.66(15) 2_746 . ?
O4 Co2 O3 60.61(12) . . ?
N1 Co2 O3 89.15(13) . . ?
O7 Co2 C10 133.69(15) . . ?
O1 Co2 C10 92.90(13) 1_655 . ?
N2 Co2 C10 134.85(17) 2_746 . ?
O4 Co2 C10 29.80(15) . . ?
N1 Co2 C10 87.57(14) . . ?
O3 Co2 C10 30.81(14) . . ?
Co1 O1W H1WA 109.5 . . ?
C9 O1 Co2 126.0(3) . 1_455 ?
C9 O2 Co1 132.5(3) . 1_455 ?
C10 O3 Co1 140.5(3) . . ?
C10 O3 Co2 88.0(3) . . ?
Co1 O3 Co2 104.97(14) . . ?
C10 O4 Co2 93.1(3) . . ?
C16 O6 Co1 117.7(3) . 1_556 ?
C22 O7 Co2 128.8(3) . . ?
C22 O8 Co1 128.8(3) . . ?
C11 N1 C15 116.5(4) . . ?
C11 N1 Co2 119.1(3) . . ?
C15 N1 Co2 124.4(3) . . ?
C21 N2 C17 116.8(4) . . ?
C21 N2 Co2 121.7(3) . 2_756 ?
C17 N2 Co2 120.7(3) . 2_756 ?
C5 C1 C9 115.0(5) . . ?
C5 C1 C6 112.2(5) . . ?
C9 C1 C6 110.2(4) . . ?
C5 C1 C2 100.5(5) . . ?
C9 C1 C2 111.2(4) . . ?
C6 C1 C2 107.1(5) . . ?
C8 C2 C3 116.5(6) . . ?
C8 C2 C1 114.7(6) . . ?
C3 C2 C1 99.3(4) . . ?
C8 C2 C7 104.6(8) . . ?
C3 C2 C7 110.7(5) . . ?
C1 C2 C7 111.3(5) . . ?
C4 C3 C10 114.6(4) . . ?
C4 C3 C2 108.0(5) . . ?
C10 C3 C2 112.3(4) . . ?
C4 C3 H3A 107.1 . . ?
C10 C3 H3A 107.1 . . ?
C2 C3 H3A 107.1 . . ?
C3 C4 C5 102.9(5) . . ?
C3 C4 H4A 111.2 . . ?
C5 C4 H4A 111.2 . . ?
C3 C4 H4B 111.2 . . ?
C5 C4 H4B 111.2 . . ?
H4A C4 H4B 109.1 . . ?
C1 C5 C4 105.0(5) . . ?
C1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 123.6(4) . . ?
O1 C9 C1 119.4(4) . . ?
O2 C9 C1 116.9(4) . . ?
O4 C10 O3 118.3(4) . . ?
O4 C10 C3 121.7(4) . . ?
O3 C10 C3 120.0(4) . . ?
O4 C10 Co2 57.1(2) . . ?
O3 C10 Co2 61.2(2) . . ?
C3 C10 Co2 176.9(3) . . ?
N1 C11 C12 123.9(5) . . ?
N1 C11 H11A 118.1 . . ?
C12 C11 H11A 118.1 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 H12A 120.6 . . ?
C11 C12 H12A 120.6 . . ?
C14 C13 C12 118.3(4) . . ?
C14 C13 C16 122.2(5) . . ?
C12 C13 C16 119.3(4) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 H14A 120.5 . . ?
C15 C14 H14A 120.5 . . ?
N1 C15 C14 123.4(5) . . ?
N1 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
O5 C16 O6 125.0(4) . . ?
O5 C16 C13 118.1(4) . . ?
O6 C16 C13 116.8(4) . . ?
N2 C17 C18 124.4(5) . . ?
N2 C17 H17A 117.8 . . ?
C18 C17 H17A 117.8 . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
C18 C19 C20 117.7(4) . . ?
C18 C19 C22 121.6(4) . . ?
C20 C19 C22 120.7(4) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
N2 C21 C20 122.9(5) . . ?
N2 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
O8 C22 O7 125.6(4) . . ?
O8 C22 C19 118.8(4) . . ?
O7 C22 C19 115.6(4) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.14
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.050
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.081

#end

data_1L
_database_code_depnum_ccdc_archive 'CCDC 702689'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Co2 N2 O9'
_chemical_formula_weight         578.29

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.94120(10)
_cell_length_b                   13.2661(2)
_cell_length_c                   10.5045(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.2890(10)
_cell_angle_gamma                90.00
_cell_volume                     1168.68(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    109
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      24.77

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  .6300
_exptl_absorpt_correction_T_max  .8400

_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         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            5545
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         24.77
_reflns_number_total             3235
_reflns_number_gt                2981
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0767P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         3235
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1082
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.023
_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 0.65092(7) 0.87705(6) 0.31106(6) 0.0142(2) Uani 1 1 d . . .
Co2 Co 0.52368(7) 0.70113(5) 0.06860(7) 0.0142(2) Uani 1 1 d . . .
O1 O 0.7209(4) 0.7638(3) 0.0563(4) 0.0224(9) Uani 1 1 d . . .
O1W O 0.4369(4) 0.5609(4) 0.0382(4) 0.0238(9) Uani 1 1 d . . .
H1WA H 0.5112 0.5189 0.0745 0.036 Uiso 1 1 d R . .
H1WB H 0.3696 0.5448 -0.0386 0.036 Uiso 1 1 d R . .
O2 O 0.7407(4) 0.9144(3) 0.1571(4) 0.0178(9) Uani 1 1 d . . .
O3 O 1.4412(4) 0.9620(3) 0.2168(4) 0.0174(9) Uani 1 1 d . . .
O4 O 1.4396(4) 0.8015(3) 0.1710(4) 0.0194(9) Uani 1 1 d . . .
O5 O 0.4072(4) 0.7268(3) -0.1351(4) 0.0218(10) Uani 1 1 d . . .
O6 O 0.3969(5) 0.8941(4) -0.1222(4) 0.0298(11) Uani 1 1 d . . .
O7 O 0.6752(4) 0.6329(3) 0.2525(4) 0.0193(9) Uani 1 1 d . . .
O8 O 0.8068(4) 0.7628(3) 0.3807(4) 0.0192(9) Uani 1 1 d . . .
N1 N 0.5615(5) 0.8483(4) -0.5253(5) 0.0194(12) Uani 1 1 d . . .
N2 N 1.1823(5) 0.4798(4) 0.5646(5) 0.0177(11) Uani 1 1 d . . .
C1 C 0.9152(5) 0.8787(6) 0.0313(5) 0.0201(12) Uani 1 1 d . . .
C2 C 1.0814(7) 0.8409(8) 0.1311(7) 0.054(3) Uani 1 1 d . . .
C3 C 1.1923(6) 0.8943(5) 0.0648(5) 0.0180(13) Uani 1 1 d . . .
H3A H 1.1800 0.8589 -0.0201 0.022 Uiso 1 1 calc R . .
C4 C 1.1335(8) 0.9982(6) 0.0294(9) 0.053(2) Uani 1 1 d . . .
H4A H 1.1358 1.0176 -0.0590 0.064 Uiso 1 1 calc R . .
H4B H 1.1953 1.0462 0.0969 0.064 Uiso 1 1 calc R . .
C5 C 0.9468(8) 0.9894(8) 0.0283(9) 0.056(2) Uani 1 1 d . . .
H5A H 0.9365 1.0226 0.1072 0.067 Uiso 1 1 calc R . .
H5B H 0.8727 1.0201 -0.0529 0.067 Uiso 1 1 calc R . .
C6 C 0.8833(10) 0.8292(7) -0.1083(8) 0.053(2) Uani 1 1 d . . .
H6A H 0.7821 0.8515 -0.1703 0.079 Uiso 1 1 calc R . .
H6B H 0.8820 0.7572 -0.0992 0.079 Uiso 1 1 calc R . .
H6C H 0.9659 0.8480 -0.1426 0.079 Uiso 1 1 calc R . .
C7 C 1.0976(9) 0.7195(6) 0.1233(10) 0.056(2) Uani 1 1 d . . .
H7A H 1.2004 0.6987 0.1842 0.083 Uiso 1 1 calc R . .
H7B H 1.0862 0.7002 0.0323 0.083 Uiso 1 1 calc R . .
H7C H 1.0158 0.6876 0.1489 0.083 Uiso 1 1 calc R . .
C8 C 1.1109(8) 0.8602(12) 0.2682(7) 0.097(5) Uani 1 1 d . . .
H8A H 1.1035 0.9314 0.2815 0.146 Uiso 1 1 calc R . .
H8B H 1.2159 0.8370 0.3208 0.146 Uiso 1 1 calc R . .
H8C H 1.0335 0.8255 0.2965 0.146 Uiso 1 1 calc R . .
C9 C 0.7810(5) 0.8502(5) 0.0848(5) 0.0185(14) Uani 1 1 d . . .
C10 C 1.3667(5) 0.8872(5) 0.1543(5) 0.0170(12) Uani 1 1 d . . .
C11 C 0.5118(6) 0.9265(5) -0.4716(6) 0.0247(14) Uani 1 1 d . . .
H11A H 0.5123 0.9900 -0.5089 0.030 Uiso 1 1 calc R . .
C12 C 0.4588(6) 0.9177(5) -0.3622(6) 0.0192(13) Uani 1 1 d . . .
H12A H 0.4250 0.9743 -0.3273 0.023 Uiso 1 1 calc R . .
C13 C 0.4573(6) 0.8239(5) -0.3063(6) 0.0211(13) Uani 1 1 d . . .
C14 C 0.5055(6) 0.7422(5) -0.3616(6) 0.0220(13) Uani 1 1 d . . .
H14A H 0.5054 0.6779 -0.3265 0.026 Uiso 1 1 calc R . .
C15 C 0.5553(6) 0.7584(5) -0.4730(6) 0.0228(14) Uani 1 1 d . . .
H15A H 0.5857 0.7028 -0.5121 0.027 Uiso 1 1 calc R . .
C16 C 0.4161(6) 0.8151(5) -0.1773(6) 0.0196(13) Uani 1 1 d . . .
C17 C 1.0708(6) 0.4489(5) 0.4504(5) 0.0203(13) Uani 1 1 d . . .
H17A H 1.0802 0.3846 0.4188 0.024 Uiso 1 1 calc R . .
C18 C 0.9423(6) 0.5071(5) 0.3764(6) 0.0227(15) Uani 1 1 d . . .
H18A H 0.8657 0.4818 0.2983 0.027 Uiso 1 1 calc R . .
C19 C 0.9297(6) 0.6036(5) 0.4208(5) 0.0193(13) Uani 1 1 d . . .
C20 C 1.0490(6) 0.6363(6) 0.5383(6) 0.0255(14) Uani 1 1 d . . .
H20A H 1.0461 0.7015 0.5698 0.031 Uiso 1 1 calc R . .
C21 C 1.1697(6) 0.5732(5) 0.6073(6) 0.0247(15) Uani 1 1 d . . .
H21A H 1.2462 0.5958 0.6871 0.030 Uiso 1 1 calc R . .
C22 C 0.7935(5) 0.6704(4) 0.3440(5) 0.0131(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0120(3) 0.0144(5) 0.0152(4) 0.0000(3) 0.0033(3) 0.0003(3)
Co2 0.0126(3) 0.0132(5) 0.0160(4) -0.0010(3) 0.0041(3) -0.0016(3)
O1 0.0178(17) 0.021(3) 0.029(2) -0.0017(18) 0.0091(16) -0.0054(17)
O1W 0.0260(19) 0.019(3) 0.017(2) -0.0004(17) -0.0042(16) -0.0026(17)
O2 0.0145(16) 0.018(3) 0.0193(19) -0.0016(16) 0.0034(14) -0.0003(15)
O3 0.0108(16) 0.017(3) 0.020(2) -0.0023(17) 0.0002(14) -0.0021(15)
O4 0.0208(18) 0.018(3) 0.021(2) 0.0013(17) 0.0099(15) 0.0037(16)
O5 0.0252(18) 0.020(3) 0.0163(19) 0.0003(17) 0.0021(15) -0.0041(16)
O6 0.049(2) 0.017(3) 0.029(2) -0.002(2) 0.021(2) -0.006(2)
O7 0.0154(17) 0.012(3) 0.022(2) 0.0018(17) -0.0037(15) 0.0010(15)
O8 0.0133(17) 0.018(3) 0.021(2) -0.0049(17) -0.0010(14) -0.0013(16)
N1 0.016(2) 0.023(4) 0.022(2) 0.000(2) 0.0093(18) 0.0005(18)
N2 0.020(2) 0.012(3) 0.019(2) 0.003(2) 0.0038(18) 0.0013(18)
C1 0.012(2) 0.031(4) 0.016(3) 0.005(3) 0.004(2) -0.006(3)
C2 0.016(3) 0.107(9) 0.037(4) 0.023(4) 0.005(3) -0.018(4)
C3 0.017(2) 0.022(4) 0.016(2) -0.006(2) 0.007(2) -0.005(2)
C4 0.036(4) 0.029(6) 0.067(6) 0.000(4) -0.016(4) 0.004(3)
C5 0.037(4) 0.074(8) 0.055(5) 0.012(5) 0.015(4) 0.006(4)
C6 0.062(5) 0.053(6) 0.060(5) -0.012(4) 0.042(4) -0.018(4)
C7 0.050(4) 0.030(7) 0.085(6) -0.010(5) 0.022(4) -0.007(4)
C8 0.018(3) 0.235(16) 0.034(4) 0.065(7) 0.003(3) -0.012(6)
C9 0.009(2) 0.033(5) 0.011(2) 0.004(2) -0.0015(19) 0.001(2)
C10 0.016(2) 0.020(4) 0.019(3) 0.005(3) 0.010(2) 0.003(3)
C11 0.023(3) 0.020(4) 0.032(3) 0.006(3) 0.010(2) -0.001(2)
C12 0.025(3) 0.018(4) 0.017(3) -0.001(2) 0.011(2) 0.005(2)
C13 0.020(2) 0.026(4) 0.019(3) -0.001(3) 0.009(2) 0.000(2)
C14 0.021(2) 0.020(4) 0.026(3) 0.004(3) 0.009(2) 0.000(2)
C15 0.028(3) 0.018(4) 0.025(3) -0.004(3) 0.013(2) -0.005(2)
C16 0.019(2) 0.019(4) 0.017(3) 0.004(3) 0.002(2) -0.003(2)
C17 0.030(3) 0.012(4) 0.018(3) -0.002(2) 0.007(2) 0.002(2)
C18 0.015(2) 0.029(5) 0.017(3) -0.009(3) -0.002(2) 0.002(2)
C19 0.019(3) 0.023(4) 0.013(3) 0.004(2) 0.001(2) -0.001(2)
C20 0.022(3) 0.016(4) 0.029(3) -0.005(3) -0.003(2) 0.001(2)
C21 0.021(3) 0.026(4) 0.020(3) -0.005(3) -0.003(2) -0.001(3)
C22 0.012(2) 0.011(4) 0.017(3) 0.003(2) 0.005(2) 0.002(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O8 2.016(4) . ?
Co1 O2 2.099(4) . ?
Co1 N2 2.107(5) 2_756 ?
Co1 O3 2.116(4) 1_455 ?
Co1 N1 2.166(4) 1_556 ?
Co1 O4 2.193(4) 1_455 ?
Co1 C10 2.507(5) 1_455 ?
Co2 O1 1.994(4) . ?
Co2 O1W 1.998(5) . ?
Co2 O4 2.014(4) 1_455 ?
Co2 O5 2.058(4) . ?
Co2 O7 2.138(4) . ?
O1 C9 1.257(7) . ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.8500 . ?
O2 C9 1.273(7) . ?
O3 C10 1.248(8) . ?
O3 Co1 2.116(4) 1_655 ?
O4 C10 1.291(8) . ?
O4 Co2 2.014(4) 1_655 ?
O4 Co1 2.193(4) 1_655 ?
O5 C16 1.265(8) . ?
O6 C16 1.238(8) . ?
O7 C22 1.259(6) . ?
O8 C22 1.278(7) . ?
N1 C15 1.323(8) . ?
N1 C11 1.328(8) . ?
N1 Co1 2.166(4) 1_554 ?
N2 C17 1.330(7) . ?
N2 C21 1.335(8) . ?
N2 Co1 2.107(5) 2_746 ?
C1 C5 1.498(13) . ?
C1 C9 1.538(6) . ?
C1 C6 1.541(10) . ?
C1 C2 1.574(8) . ?
C2 C8 1.395(12) . ?
C2 C3 1.564(8) . ?
C2 C7 1.622(14) . ?
C3 C4 1.477(10) . ?
C3 C10 1.519(7) . ?
C3 H3A 0.9800 . ?
C4 C5 1.670(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 Co1 2.507(5) 1_655 ?
C11 C12 1.392(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.377(9) . ?
C12 H12A 0.9300 . ?
C13 C14 1.368(9) . ?
C13 C16 1.527(8) . ?
C14 C15 1.405(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.379(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.381(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.392(8) . ?
C19 C22 1.495(7) . ?
C20 C21 1.360(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?

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
O8 Co1 O2 93.21(15) . . ?
O8 Co1 N2 90.55(17) . 2_756 ?
O2 Co1 N2 86.99(17) . 2_756 ?
O8 Co1 O3 163.47(15) . 1_455 ?
O2 Co1 O3 91.57(14) . 1_455 ?
N2 Co1 O3 105.51(18) 2_756 1_455 ?
O8 Co1 N1 88.79(17) . 1_556 ?
O2 Co1 N1 176.33(18) . 1_556 ?
N2 Co1 N1 89.91(18) 2_756 1_556 ?
O3 Co1 N1 87.36(15) 1_455 1_556 ?
O8 Co1 O4 103.09(16) . 1_455 ?
O2 Co1 O4 93.52(14) . 1_455 ?
N2 Co1 O4 166.29(18) 2_756 1_455 ?
O3 Co1 O4 60.79(15) 1_455 1_455 ?
N1 Co1 O4 89.02(15) 1_556 1_455 ?
O8 Co1 C10 133.96(19) . 1_455 ?
O2 Co1 C10 93.01(14) . 1_455 ?
N2 Co1 C10 135.3(2) 2_756 1_455 ?
O3 Co1 C10 29.82(19) 1_455 1_455 ?
N1 Co1 C10 87.81(15) 1_556 1_455 ?
O4 Co1 C10 30.97(19) 1_455 1_455 ?
O1 Co2 O1W 132.94(18) . . ?
O1 Co2 O4 105.12(18) . 1_455 ?
O1W Co2 O4 120.31(16) . 1_455 ?
O1 Co2 O5 90.23(16) . . ?
O1W Co2 O5 87.67(16) . . ?
O4 Co2 O5 107.34(16) 1_455 . ?
O1 Co2 O7 86.40(15) . . ?
O1W Co2 O7 80.78(15) . . ?
O4 Co2 O7 91.96(16) 1_455 . ?
O5 Co2 O7 160.61(16) . . ?
C9 O1 Co2 132.8(4) . . ?
Co2 O1W H1WA 109.8 . . ?
Co2 O1W H1WB 119.6 . . ?
H1WA O1W H1WB 116.5 . . ?
C9 O2 Co1 124.4(4) . . ?
C10 O3 Co1 92.7(3) . 1_655 ?
C10 O4 Co2 140.7(3) . 1_655 ?
C10 O4 Co1 88.1(3) . 1_655 ?
Co2 O4 Co1 105.44(15) 1_655 1_655 ?
C16 O5 Co2 116.5(3) . . ?
C22 O7 Co2 128.6(4) . . ?
C22 O8 Co1 129.1(3) . . ?
C15 N1 C11 117.3(5) . . ?
C15 N1 Co1 124.7(4) . 1_554 ?
C11 N1 Co1 118.0(4) . 1_554 ?
C17 N2 C21 117.6(5) . . ?
C17 N2 Co1 120.5(4) . 2_746 ?
C21 N2 Co1 121.1(4) . 2_746 ?
C5 C1 C9 115.2(6) . . ?
C5 C1 C6 111.8(6) . . ?
C9 C1 C6 109.4(5) . . ?
C5 C1 C2 100.6(5) . . ?
C9 C1 C2 110.8(4) . . ?
C6 C1 C2 108.5(6) . . ?
C8 C2 C3 117.0(7) . . ?
C8 C2 C1 115.2(7) . . ?
C3 C2 C1 99.1(5) . . ?
C8 C2 C7 104.2(9) . . ?
C3 C2 C7 110.2(7) . . ?
C1 C2 C7 111.3(6) . . ?
C4 C3 C10 114.4(5) . . ?
C4 C3 C2 108.0(6) . . ?
C10 C3 C2 111.7(5) . . ?
C4 C3 H3A 107.5 . . ?
C10 C3 H3A 107.5 . . ?
C2 C3 H3A 107.5 . . ?
C3 C4 C5 101.8(6) . . ?
C3 C4 H4A 111.4 . . ?
C5 C4 H4A 111.4 . . ?
C3 C4 H4B 111.4 . . ?
C5 C4 H4B 111.4 . . ?
H4A C4 H4B 109.3 . . ?
C1 C5 C4 105.3(6) . . ?
C1 C5 H5A 110.7 . . ?
C4 C5 H5A 110.7 . . ?
C1 C5 H5B 110.7 . . ?
C4 C5 H5B 110.7 . . ?
H5A C5 H5B 108.8 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 124.5(5) . . ?
O1 C9 C1 117.4(5) . . ?
O2 C9 C1 118.1(5) . . ?
O3 C10 O4 118.4(4) . . ?
O3 C10 C3 121.5(5) . . ?
O4 C10 C3 120.0(5) . . ?
O3 C10 Co1 57.5(2) . 1_655 ?
O4 C10 Co1 60.9(2) . 1_655 ?
C3 C10 Co1 177.4(4) . 1_655 ?
N1 C11 C12 123.0(6) . . ?
N1 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C13 C12 C11 118.9(6) . . ?
C13 C12 H12A 120.5 . . ?
C11 C12 H12A 120.5 . . ?
C14 C13 C12 118.9(5) . . ?
C14 C13 C16 121.6(6) . . ?
C12 C13 C16 119.2(6) . . ?
C13 C14 C15 118.0(6) . . ?
C13 C14 H14A 121.0 . . ?
C15 C14 H14A 121.0 . . ?
N1 C15 C14 123.7(6) . . ?
N1 C15 H15A 118.2 . . ?
C14 C15 H15A 118.2 . . ?
O6 C16 O5 125.8(5) . . ?
O6 C16 C13 117.8(6) . . ?
O5 C16 C13 116.5(6) . . ?
N2 C17 C18 123.6(6) . . ?
N2 C17 H17A 118.2 . . ?
C18 C17 H17A 118.2 . . ?
C17 C18 C19 118.6(5) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C22 121.0(5) . . ?
C20 C19 C22 121.6(6) . . ?
C21 C20 C19 120.2(6) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
N2 C21 C20 122.5(5) . . ?
N2 C21 H21A 118.8 . . ?
C20 C21 H21A 118.8 . . ?
O7 C22 O8 125.1(5) . . ?
O7 C22 C19 119.3(5) . . ?
O8 C22 C19 115.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        24.77
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.116

#end

data_1R
_database_code_depnum_ccdc_archive 'CCDC 702690'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H24 Co2 N2 O9'
_chemical_formula_weight         578.29

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           Orthorhombic
_symmetry_space_group_name_H-M   Pca2(1)

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

_cell_length_a                   19.6658(9)
_cell_length_b                   8.9899(4)
_cell_length_c                   13.6956(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2421.29(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    98
_cell_measurement_theta_min      2.07
_cell_measurement_theta_max      25.01

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    1.424
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  .6200
_exptl_absorpt_correction_T_max  .8500
_exptl_absorpt_process_details   SADABS

_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         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15438
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_sigmaI/netI    0.0909
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.01
_reflns_number_total             4044
_reflns_number_gt                2998
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'Siemens SHELXTL'
_computing_structure_refinement  'Siemens SHELXTL'
_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^)+(0.0435P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_number_reflns         4044
_refine_ls_number_parameters     316
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.0952
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_restrained_S_all      0.929
_refine_ls_shift/su_max          0.009
_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 0.71479(4) 0.27151(8) 0.93786(5) 0.0168(2) Uani 1 1 d . . .
Co2 Co 0.59868(4) 0.25062(9) 0.76386(7) 0.0160(2) Uani 1 1 d . . .
O1 O 0.7163(2) 1.0670(4) 0.8874(3) 0.0205(10) Uani 1 1 d . . .
O1W O 0.7377(2) 0.3139(5) 1.0753(3) 0.0357(13) Uani 1 1 d . . .
H1WA H 0.7771 0.3523 1.0798 0.054 Uiso 1 1 d R . .
H1WB H 0.7189 0.2823 1.1273 0.054 Uiso 1 1 d R . .
O2 O 0.6726(2) 1.0962(4) 0.7380(3) 0.0184(11) Uani 1 1 d . . .
O3 O 0.6665(2) 0.4060(4) 0.8391(3) 0.0195(11) Uani 1 1 d . . .
O4 O 0.6506(2) 0.4232(4) 0.6815(3) 0.0174(11) Uani 1 1 d . . .
O5 O 0.3154(2) 0.7498(5) 0.7500(3) 0.0300(11) Uani 1 1 d . . .
O6 O 0.3124(2) 0.6711(5) 0.9056(3) 0.0269(11) Uani 1 1 d . . .
O7 O 0.5579(2) 0.1311(5) 0.8758(3) 0.0191(11) Uani 1 1 d . . .
O8 O 0.6181(2) 0.2246(4) 1.0006(3) 0.0214(11) Uani 1 1 d . . .
N1 N 0.5183(3) 0.4107(5) 0.7831(4) 0.0194(13) Uani 1 1 d . . .
N2 N 0.4610(3) -0.1391(6) 1.1608(4) 0.0186(13) Uani 1 1 d . . .
C1 C 0.7377(3) 0.8751(6) 0.7726(5) 0.0232(16) Uani 1 1 d . . .
C2 C 0.6882(4) 0.7458(8) 0.8079(6) 0.046(2) Uani 1 1 d . . .
C3 C 0.7228(3) 0.6109(6) 0.7571(5) 0.0186(14) Uani 1 1 d . . .
H3A H 0.7648 0.5882 0.7926 0.022 Uiso 1 1 calc R . .
C4 C 0.7419(5) 0.6662(9) 0.6576(6) 0.065(3) Uani 1 1 d . . .
H4A H 0.7080 0.6367 0.6100 0.078 Uiso 1 1 calc R . .
H4B H 0.7855 0.6257 0.6380 0.078 Uiso 1 1 calc R . .
C5 C 0.7459(5) 0.8443(9) 0.6651(6) 0.056(2) Uani 1 1 d . . .
H5A H 0.7893 0.8807 0.6415 0.067 Uiso 1 1 calc R . .
H5B H 0.7097 0.8906 0.6278 0.067 Uiso 1 1 calc R . .
C6 C 0.8083(4) 0.8541(10) 0.8239(6) 0.060(3) Uani 1 1 d . . .
H6A H 0.8388 0.9313 0.8032 0.090 Uiso 1 1 calc R . .
H6B H 0.8269 0.7590 0.8065 0.090 Uiso 1 1 calc R . .
H6C H 0.8025 0.8591 0.8934 0.090 Uiso 1 1 calc R . .
C7 C 0.6924(5) 0.7223(9) 0.9237(6) 0.067(3) Uani 1 1 d . . .
H7A H 0.6629 0.6421 0.9425 0.101 Uiso 1 1 calc R . .
H7B H 0.6784 0.8119 0.9562 0.101 Uiso 1 1 calc R . .
H7C H 0.7383 0.6988 0.9419 0.101 Uiso 1 1 calc R . .
C8 C 0.6193(5) 0.7690(10) 0.7885(7) 0.057(3) Uani 1 1 d . . .
H8A H 0.5934 0.6865 0.8130 0.085 Uiso 1 1 calc R . .
H8B H 0.6125 0.7776 0.7194 0.085 Uiso 1 1 calc R . .
H8C H 0.6046 0.8588 0.8200 0.085 Uiso 1 1 calc R . .
C9 C 0.7070(3) 1.0251(7) 0.8016(5) 0.0224(16) Uani 1 1 d . . .
C10 C 0.6785(3) 0.4726(6) 0.7581(5) 0.0166(14) Uani 1 1 d . . .
C11 C 0.4938(3) 0.4433(7) 0.8735(5) 0.0265(17) Uani 1 1 d . . .
H11A H 0.5160 0.4048 0.9279 0.032 Uiso 1 1 calc R . .
C12 C 0.4373(3) 0.5308(7) 0.8877(5) 0.0252(16) Uani 1 1 d . . .
H12A H 0.4216 0.5481 0.9508 0.030 Uiso 1 1 calc R . .
C13 C 0.4033(3) 0.5940(7) 0.8086(5) 0.0211(16) Uani 1 1 d . . .
C14 C 0.4304(3) 0.5665(7) 0.7170(5) 0.0260(17) Uani 1 1 d . . .
H14A H 0.4108 0.6097 0.6621 0.031 Uiso 1 1 calc R . .
C15 C 0.4864(3) 0.4750(7) 0.7071(5) 0.0231(17) Uani 1 1 d . . .
H15A H 0.5030 0.4569 0.6446 0.028 Uiso 1 1 calc R . .
C16 C 0.3398(4) 0.6819(7) 0.8208(5) 0.0228(17) Uani 1 1 d . . .
C17 C 0.5179(3) -0.0702(7) 1.1878(5) 0.0252(17) Uani 1 1 d . . .
H17A H 0.5337 -0.0855 1.2510 0.030 Uiso 1 1 calc R . .
C18 C 0.5545(3) 0.0215(7) 1.1281(4) 0.0219(17) Uani 1 1 d . . .
H18A H 0.5932 0.0693 1.1513 0.026 Uiso 1 1 calc R . .
C19 C 0.5337(3) 0.0424(6) 1.0336(4) 0.0154(15) Uani 1 1 d . . .
C20 C 0.4755(4) -0.0291(8) 1.0039(5) 0.0300(19) Uani 1 1 d . . .
H20A H 0.4601 -0.0196 0.9399 0.036 Uiso 1 1 calc R . .
C21 C 0.4403(4) -0.1148(8) 1.0697(5) 0.0315(19) Uani 1 1 d . . .
H21A H 0.3997 -0.1583 1.0495 0.038 Uiso 1 1 calc R . .
C22 C 0.5743(3) 0.1420(7) 0.9648(4) 0.0151(15) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0194(5) 0.0153(4) 0.0158(5) -0.0005(5) 0.0005(4) -0.0046(4)
Co2 0.0161(4) 0.0156(4) 0.0162(4) -0.0015(4) 0.0019(4) -0.0023(4)
O1 0.027(3) 0.016(2) 0.018(2) -0.006(2) 0.001(2) 0.000(2)
O1W 0.024(3) 0.063(4) 0.020(3) -0.005(2) 0.005(2) -0.017(3)
O2 0.020(3) 0.018(2) 0.017(3) -0.0028(19) -0.002(2) -0.004(2)
O3 0.031(3) 0.013(2) 0.014(3) 0.001(2) 0.005(2) -0.001(2)
O4 0.019(3) 0.015(2) 0.018(3) -0.001(2) 0.005(2) 0.001(2)
O5 0.030(3) 0.038(3) 0.022(3) -0.002(2) -0.001(2) 0.015(2)
O6 0.021(3) 0.040(3) 0.020(3) 0.001(2) 0.005(2) 0.011(2)
O7 0.016(3) 0.024(3) 0.018(3) 0.005(2) -0.004(2) -0.004(2)
O8 0.019(3) 0.026(3) 0.020(2) 0.001(2) -0.002(2) -0.012(2)
N1 0.020(3) 0.018(3) 0.020(4) 0.004(3) -0.003(3) 0.001(2)
N2 0.015(3) 0.024(3) 0.017(3) 0.004(2) -0.002(3) -0.003(3)
C1 0.014(4) 0.020(3) 0.036(5) -0.004(4) 0.003(3) -0.002(3)
C2 0.038(5) 0.017(4) 0.083(7) -0.011(4) 0.018(4) -0.010(4)
C3 0.014(4) 0.016(3) 0.026(4) 0.001(3) 0.009(3) 0.000(3)
C4 0.099(8) 0.043(5) 0.054(7) -0.002(4) 0.016(6) -0.028(6)
C5 0.072(6) 0.055(5) 0.040(6) 0.010(4) 0.017(5) 0.031(6)
C6 0.068(7) 0.057(6) 0.055(6) 0.007(5) -0.003(5) 0.014(5)
C7 0.114(8) 0.060(5) 0.029(5) -0.006(4) 0.000(6) -0.020(5)
C8 0.019(8) 0.013(7) 0.137(9) 0.004(6) 0.016(6) -0.008(6)
C9 0.015(4) 0.015(3) 0.037(4) -0.001(3) 0.014(3) -0.009(3)
C10 0.016(4) 0.008(3) 0.026(4) -0.002(3) -0.001(4) 0.003(3)
C11 0.022(4) 0.038(4) 0.020(4) -0.003(3) -0.001(3) 0.008(4)
C12 0.026(4) 0.033(4) 0.017(4) -0.001(3) 0.004(3) 0.013(3)
C13 0.015(4) 0.027(4) 0.021(4) -0.001(3) 0.002(3) 0.003(3)
C14 0.028(4) 0.031(4) 0.019(4) 0.005(3) -0.003(3) 0.009(4)
C15 0.025(4) 0.029(4) 0.015(4) 0.003(3) 0.004(3) 0.007(3)
C16 0.023(4) 0.027(4) 0.018(4) -0.004(3) -0.002(4) 0.009(3)
C17 0.023(4) 0.032(4) 0.021(4) -0.001(3) -0.002(3) -0.005(4)
C18 0.025(4) 0.022(4) 0.019(4) -0.001(3) -0.009(3) -0.006(3)
C19 0.019(4) 0.013(3) 0.015(4) -0.002(3) 0.005(3) -0.002(3)
C20 0.024(4) 0.051(5) 0.015(4) 0.014(4) -0.002(3) -0.018(4)
C21 0.026(4) 0.034(4) 0.034(5) -0.003(4) 0.002(4) -0.017(4)
C22 0.016(4) 0.013(3) 0.016(4) 0.002(3) 0.003(3) 0.004(3)

_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 1.965(4) 1_545 ?
Co1 O1W 1.973(5) . ?
Co1 O6 2.036(4) 3_565 ?
Co1 O3 2.048(4) . ?
Co1 O8 2.129(4) . ?
Co2 O7 2.037(4) . ?
Co2 O2 2.041(4) 1_545 ?
Co2 N2 2.092(5) 2_654 ?
Co2 N1 2.153(5) . ?
Co2 O4 2.173(4) . ?
Co2 O3 2.189(4) . ?
O1 C9 1.248(8) . ?
O1 Co1 1.965(4) 1_565 ?
O1W H1WA 0.8502 . ?
O1W H1WB 0.8500 . ?
O2 C9 1.275(8) . ?
O2 Co2 2.041(4) 1_565 ?
O3 C10 1.282(7) . ?
O4 C10 1.264(7) . ?
O5 C16 1.242(8) . ?
O6 C16 1.285(7) . ?
O6 Co1 2.036(4) 3_465 ?
O7 C22 1.266(7) . ?
O8 C22 1.238(7) . ?
N1 C15 1.346(7) . ?
N1 C11 1.362(8) . ?
N2 C21 1.330(8) . ?
N2 C17 1.331(7) . ?
N2 Co2 2.092(5) 2_655 ?
C1 C5 1.507(10) . ?
C1 C9 1.530(9) . ?
C1 C6 1.567(10) . ?
C1 C2 1.590(9) . ?
C2 C8 1.397(11) . ?
C2 C3 1.554(9) . ?
C2 C7 1.603(12) . ?
C3 C4 1.498(10) . ?
C3 C10 1.518(8) . ?
C3 H3A 0.9800 . ?
C4 C5 1.606(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C11 C12 1.375(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.393(8) . ?
C12 H12A 0.9300 . ?
C13 C14 1.386(8) . ?
C13 C16 1.486(9) . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.366(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.369(8) . ?
C18 H18A 0.9300 . ?
C19 C20 1.375(8) . ?
C19 C22 1.526(8) . ?
C20 C21 1.373(9) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?

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 O1W 120.85(19) 1_545 . ?
O1 Co1 O6 98.41(18) 1_545 3_565 ?
O1W Co1 O6 86.71(18) . 3_565 ?
O1 Co1 O3 109.12(17) 1_545 . ?
O1W Co1 O3 128.47(18) . . ?
O6 Co1 O3 98.31(17) 3_565 . ?
O1 Co1 O8 88.30(16) 1_545 . ?
O1W Co1 O8 81.77(17) . . ?
O6 Co1 O8 168.45(17) 3_565 . ?
O3 Co1 O8 88.26(16) . . ?
O7 Co2 O2 92.99(16) . 1_545 ?
O7 Co2 N2 91.92(18) . 2_654 ?
O2 Co2 N2 87.51(18) 1_545 2_654 ?
O7 Co2 N1 88.37(18) . . ?
O2 Co2 N1 176.73(19) 1_545 . ?
N2 Co2 N1 89.5(2) 2_654 . ?
O7 Co2 O4 162.29(17) . . ?
O2 Co2 O4 93.53(16) 1_545 . ?
N2 Co2 O4 104.81(19) 2_654 . ?
N1 Co2 O4 86.02(17) . . ?
O7 Co2 O3 102.87(17) . . ?
O2 Co2 O3 94.71(15) 1_545 . ?
N2 Co2 O3 164.89(19) 2_654 . ?
N1 Co2 O3 87.87(17) . . ?
O4 Co2 O3 60.17(14) . . ?
C9 O1 Co1 127.7(4) . 1_565 ?
Co1 O1W H1WA 110.8 . . ?
Co1 O1W H1WB 129.4 . . ?
H1WA O1W H1WB 118.1 . . ?
C9 O2 Co2 126.9(4) . 1_565 ?
C10 O3 Co1 139.6(4) . . ?
C10 O3 Co2 90.1(4) . . ?
Co1 O3 Co2 102.51(17) . . ?
C10 O4 Co2 91.4(4) . . ?
C16 O6 Co1 125.0(4) . 3_465 ?
C22 O7 Co2 125.7(4) . . ?
C22 O8 Co1 125.5(4) . . ?
C15 N1 C11 116.5(5) . . ?
C15 N1 Co2 122.3(4) . . ?
C11 N1 Co2 121.0(4) . . ?
C21 N2 C17 116.2(6) . . ?
C21 N2 Co2 122.6(4) . 2_655 ?
C17 N2 Co2 120.5(4) . 2_655 ?
C5 C1 C9 117.2(6) . . ?
C5 C1 C6 108.7(6) . . ?
C9 C1 C6 109.9(6) . . ?
C5 C1 C2 103.1(6) . . ?
C9 C1 C2 108.9(5) . . ?
C6 C1 C2 108.5(6) . . ?
C8 C2 C3 117.1(7) . . ?
C8 C2 C1 115.3(8) . . ?
C3 C2 C1 99.6(5) . . ?
C8 C2 C7 104.9(8) . . ?
C3 C2 C7 108.5(6) . . ?
C1 C2 C7 111.5(7) . . ?
C4 C3 C10 115.1(6) . . ?
C4 C3 C2 104.9(6) . . ?
C10 C3 C2 112.6(5) . . ?
C4 C3 H3A 108.0 . . ?
C10 C3 H3A 107.9 . . ?
C2 C3 H3A 108.0 . . ?
C3 C4 C5 106.6(6) . . ?
C3 C4 H4A 110.5 . . ?
C5 C4 H4A 110.5 . . ?
C3 C4 H4B 110.3 . . ?
C5 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C1 C5 C4 103.9(6) . . ?
C1 C5 H5A 111.0 . . ?
C4 C5 H5A 111.0 . . ?
C1 C5 H5B 111.0 . . ?
C4 C5 H5B 110.9 . . ?
H5A C5 H5B 109.0 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.4 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.6 . . ?
C2 C7 H7B 109.4 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.7 . . ?
C2 C8 H8B 109.4 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.3 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O1 C9 O2 124.8(6) . . ?
O1 C9 C1 116.9(6) . . ?
O2 C9 C1 118.3(6) . . ?
O4 C10 O3 118.3(5) . . ?
O4 C10 C3 121.9(6) . . ?
O3 C10 C3 119.7(6) . . ?
N1 C11 C12 122.6(6) . . ?
N1 C11 H11A 118.8 . . ?
C12 C11 H11A 118.7 . . ?
C11 C12 C13 120.7(7) . . ?
C11 C12 H12A 119.6 . . ?
C13 C12 H12A 119.6 . . ?
C14 C13 C12 116.5(6) . . ?
C14 C13 C16 121.3(6) . . ?
C12 C13 C16 122.2(6) . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 119.9 . . ?
N1 C15 C14 123.5(6) . . ?
N1 C15 H15A 118.3 . . ?
C14 C15 H15A 118.3 . . ?
O5 C16 O6 125.5(6) . . ?
O5 C16 C13 119.9(6) . . ?
O6 C16 C13 114.4(6) . . ?
N2 C17 C18 123.9(6) . . ?
N2 C17 H17A 118.1 . . ?
C18 C17 H17A 118.0 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C20 117.7(6) . . ?
C18 C19 C22 120.5(6) . . ?
C20 C19 C22 121.8(5) . . ?
C21 C20 C19 119.2(6) . . ?
C21 C20 H20A 120.4 . . ?
C19 C20 H20A 120.5 . . ?
N2 C21 C20 123.6(7) . . ?
N2 C21 H21A 118.2 . . ?
C20 C21 H21A 118.2 . . ?
O8 C22 O7 127.3(6) . . ?
O8 C22 C19 118.1(5) . . ?
O7 C22 C19 114.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.871
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.092

#end