 
data_111211ap21c -------1.cif
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C36 H20 Cl Co2 N5 O12, C3 N O, 6(O)' 
_chemical_formula_sum             'C39 H20 Cl Co2 N6 O19' 
_chemical_formula_weight          1029.92 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    ' P 21/c' 
_symmetry_space_group_name_Hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    11.015(6) 
_cell_length_b                    17.421(9) 
_cell_length_c                    29.938(17) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.990(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5731(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4132 
_cell_measurement_theta_min       2.33
_cell_measurement_theta_max       25.00 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.194 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2076 
_exptl_absorpt_coefficient_mu     0.691 
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.8463 
_exptl_absorpt_correction_T_max   0.9342 
_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   'Bruker CCD' 
_diffrn_measurement_method        '2θ/ω scans'  
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             28467 
_diffrn_reflns_av_R_equivalents   0.1750 
_diffrn_reflns_av_sigmaI/netI     0.1944 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          2.33 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              10082 
_reflns_number_gt                 4132 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SMART' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXP-97'
_computing_publication_material   '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)+(0.1676P)²+0.0000P] 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          10082 
_refine_ls_number_parameters      574 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.2272 
_refine_ls_R_factor_gt            0.1078 
_refine_ls_wR_factor_ref          0.3267 
_refine_ls_wR_factor_gt           0.2810 
_refine_ls_goodness_of_fit_ref    0.953 
_refine_ls_restrained_S_all       0.953 
_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 0.60061(9) 0.49916(6) 0.21927(4) 0.0519(4) Uani 1 1 d . . . 
Co2 Co 0.87974(10) 0.48606(7) 0.28661(4) 0.0601(4) Uani 1 1 d . . . 
Cl1 Cl 0.4188(2) 0.50113(16) 0.18028(9) 0.0758(7) Uani 1 1 d . . . 
N1 N 0.4997(7) 0.8525(4) 0.3899(3) 0.078(3) Uani 1 1 d . . . 
H1A H 0.4831 0.8938 0.3749 0.094 Uiso 1 1 calc R . . 
N2 N 0.1534(6) 1.0339(4) 0.5493(2) 0.059(2) Uani 1 1 d . . . 
H2A H 0.1409 1.0694 0.5295 0.071 Uiso 1 1 calc R . . 
N3 N 0.4975(6) 1.1462(4) 0.3970(3) 0.077(3) Uani 1 1 d . . . 
H3A H 0.5524 1.1118 0.4025 0.092 Uiso 1 1 calc R . . 
O1 O 0.5048(8) 0.8028(4) 0.4588(2) 0.098(3) Uani 1 1 d . . . 
O2 O 0.2787(5) 0.9352(4) 0.5715(2) 0.0681(18) Uani 1 1 d . . . 
O3 O 0.3079(6) 1.1835(4) 0.4150(2) 0.091(2) Uani 1 1 d . . . 
O4 O 0.6192(5) 0.5949(3) 0.2523(2) 0.0616(16) Uani 1 1 d . . . 
O5 O 0.7565(5) 0.5632(4) 0.3072(2) 0.0670(17) Uani 1 1 d . . . 
O6 O 0.8484(6) 0.5121(4) 0.2201(3) 0.082(2) Uani 1 1 d . . . 
O7 O 0.7082(6) 0.4654(4) 0.1731(2) 0.079(2) Uani 1 1 d . . . 
O8 O 0.7660(6) 0.3932(4) 0.2848(2) 0.080(2) Uani 1 1 d . . . 
O9 O 0.5751(6) 0.4219(4) 0.2648(2) 0.0709(18) Uani 1 1 d . . . 
C1 C 0.4276(6) 0.9296(5) 0.4483(3) 0.049(2) Uani 1 1 d . . . 
C2 C 0.3645(7) 0.9267(5) 0.4875(3) 0.048(2) Uani 1 1 d . . . 
H2 H 0.3607 0.8813 0.5037 0.058 Uiso 1 1 calc R . . 
C3 C 0.3088(6) 0.9919(5) 0.5014(3) 0.046(2) Uani 1 1 d . . . 
C4 C 0.3160(7) 1.0608(5) 0.4782(3) 0.049(2) Uani 1 1 d . . . 
H4 H 0.2773 1.1047 0.4878 0.059 Uiso 1 1 calc R . . 
C5 C 0.3817(6) 1.0630(5) 0.4405(2) 0.045(2) Uani 1 1 d . . . 
C6 C 0.4367(7) 0.9972(5) 0.4255(3) 0.051(2) Uani 1 1 d . . . 
H6 H 0.4799 0.9990 0.3999 0.062 Uiso 1 1 calc R . . 
C7 C 0.4809(8) 0.8550(6) 0.4331(3) 0.061(2) Uani 1 1 d . . . 
C8 C 0.5443(9) 0.7896(5) 0.3652(3) 0.063(3) Uani 1 1 d . . . 
C9 C 0.5078(9) 0.7823(5) 0.3213(3) 0.066(3) Uani 1 1 d . . . 
H9 H 0.4547 0.8183 0.3079 0.079 Uiso 1 1 calc R . . 
C10 C 0.5476(8) 0.7231(5) 0.2965(3) 0.060(2) Uani 1 1 d . . . 
H10 H 0.5218 0.7188 0.2664 0.072 Uiso 1 1 calc R . . 
C11 C 0.6278(8) 0.6684(5) 0.3167(3) 0.059(2) Uani 1 1 d . . . 
C12 C 0.6682(10) 0.6790(6) 0.3602(4) 0.085(3) Uani 1 1 d . . . 
H12 H 0.7267 0.6461 0.3734 0.102 Uiso 1 1 calc R . . 
C13 C 0.6242(10) 0.7369(7) 0.3847(4) 0.092(4) Uani 1 1 d . . . 
H13 H 0.6483 0.7410 0.4150 0.110 Uiso 1 1 calc R . . 
C14 C 0.6736(8) 0.6035(5) 0.2899(3) 0.047(2) Uani 1 1 d . . . 
C15 C 0.2456(7) 0.9852(5) 0.5445(3) 0.052(2) Uani 1 1 d . . . 
C16 C 0.0752(8) 1.0309(5) 0.5847(3) 0.060(2) Uani 1 1 d . . . 
C17 C 0.1118(8) 1.0063(6) 0.6264(3) 0.075(3) Uani 1 1 d . . . 
H17 H 0.1918 0.9909 0.6333 0.090 Uiso 1 1 calc R . . 
C18 C 0.0269(8) 1.0048(6) 0.6588(3) 0.075(3) Uani 1 1 d . . . 
H18 H 0.0521 0.9886 0.6876 0.090 Uiso 1 1 calc R . . 
C19 C -0.0901(7) 1.0257(6) 0.6502(3) 0.058(2) Uani 1 1 d . . . 
C20 C -0.1257(8) 1.0515(6) 0.6076(3) 0.080(3) Uani 1 1 d . . . 
H20 H -0.2059 1.0664 0.6008 0.096 Uiso 1 1 calc R . . 
C21 C -0.0426(7) 1.0553(6) 0.5747(3) 0.066(3) Uani 1 1 d . . . 
H21 H -0.0663 1.0740 0.5463 0.079 Uiso 1 1 calc R . . 
C22 C 0.8165(9) 0.4850(6) 0.1838(4) 0.065(3) Uani 1 1 d . . . 
C23 C 0.3901(8) 1.1368(5) 0.4171(3) 0.063(3) Uani 1 1 d . . . 
C24 C 0.5271(8) 1.2062(5) 0.3683(3) 0.061(2) Uani 1 1 d . . . 
C25 C 0.4509(8) 1.2587(6) 0.3500(4) 0.078(3) Uani 1 1 d . . . 
H25 H 0.3692 1.2569 0.3559 0.093 Uiso 1 1 calc R . . 
C26 C 0.4903(8) 1.3155(6) 0.3226(4) 0.076(3) Uani 1 1 d . . . 
H26 H 0.4344 1.3501 0.3094 0.091 Uiso 1 1 calc R . . 
C27 C 0.6103(7) 1.3219(5) 0.3146(3) 0.056(2) Uani 1 1 d . . . 
C28 C 0.6866(8) 1.2692(6) 0.3330(4) 0.089(4) Uani 1 1 d . . . 
H28 H 0.7693 1.2731 0.3289 0.107 Uiso 1 1 calc R . . 
C29 C 0.6454(9) 1.2086(6) 0.3583(4) 0.093(4) Uani 1 1 d . . . 
H29 H 0.6987 1.1699 0.3684 0.112 Uiso 1 1 calc R . . 
C30 C 0.6538(9) 0.3836(5) 0.2857(3) 0.061(2) Uani 1 1 d . . . 
N1S N 1.1206(12) 0.3028(8) 0.2543(6) 0.171(6) Uani 1 1 d . . . 
N2S N 1.2278(11) 0.5781(10) 0.2895(6) 0.173(6) Uani 1 1 d . . . 
N3S N 0.9876(15) 0.1947(9) 0.4239(6) 0.171(6) Uani 1 1 d . . . 
O1S O 1.0174(7) 0.4115(5) 0.2685(3) 0.111(3) Uani 1 1 d . . . 
O2S O 1.0180(7) 0.5701(5) 0.2865(3) 0.110(3) Uani 1 1 d . . . 
O3S O 0.9246(7) 0.4640(5) 0.3546(3) 0.107(3) Uani 1 1 d . . . 
O4S O 1.0434(9) 0.1370(7) 0.4869(4) 0.154(5) Uani 1 1 d . . . 
O5S O 0.144(2) 0.3933(15) 0.3905(8) 0.357(11) Uiso 1 1 d . . . 
O6S O 0.855(3) 0.2871(19) 0.6000(12) 0.454(17) Uiso 1 1 d . . . 
O7S O 0.578(3) 0.3922(19) 0.4448(11) 0.445(16) Uiso 1 1 d . . . 
O8S O 0.169(3) 0.373(2) 0.4725(11) 0.461(17) Uiso 1 1 d . . . 
O9S O 0.958(4) 0.374(3) 0.5967(13) 0.51(2) Uiso 1 1 d . . . 
C1S C 1.0268(13) 0.3479(10) 0.2685(7) 0.162(8) Uani 1 1 d . . . 
H1S H 0.9625 0.3211 0.2797 0.194 Uiso 1 1 calc R . . 
C2S C 1.2162(18) 0.3480(12) 0.2285(8) 0.215(10) Uani 1 1 d . . . 
C3S C 1.138(2) 0.2177(12) 0.2632(9) 0.227(11) Uani 1 1 d . . . 
C4S C 1.1194(13) 0.5498(9) 0.3005(6) 0.130(5) Uani 1 1 d . . . 
H4S H 1.1228 0.5101 0.3213 0.156 Uiso 1 1 calc R . . 
C5S C 1.2280(18) 0.6387(12) 0.2538(6) 0.186(9) Uani 1 1 d . . . 
C6S C 1.3435(13) 0.5479(13) 0.3090(8) 0.187(9) Uani 1 1 d . . . 
C7S C 1.0525(13) 0.1431(10) 0.4456(6) 0.140(6) Uani 1 1 d . . . 
C8S C 1.012(2) 0.1985(13) 0.3736(7) 0.203(9) Uani 1 1 d . . . 
C9S C 0.899(2) 0.2465(14) 0.4478(11) 0.252(13) Uani 1 1 d . . . 
O10S O 0.719(3) 0.4434(17) 0.4179(11) 0.404(14) 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 O4 1.942(6) . ? 
Co1 O9 1.949(6) . ? 
Co1 O7 1.971(6) . ? 
Co1 Cl1 2.247(3) . ? 
Co2 O5 2.037(6) . ? 
Co2 O8 2.045(6) . ? 
Co2 O6 2.048(8) . ? 
Co2 O1S 2.097(7) . ? 
Co2 O3S 2.098(8) . ? 
Co2 O2S 2.113(8) . ? 
N1 C7 1.327(11) . ? 
N1 C8 1.429(10) . ? 
N1 H1A 0.8600 . ? 
N2 C15 1.339(10) . ? 
N2 C16 1.412(10) . ? 
N2 H2A 0.8600 . ? 
N3 C23 1.374(10) . ? 
N3 C24 1.405(10) . ? 
N3 H3A 0.8600 . ? 
O1 C7 1.207(11) . ? 
O2 C15 1.224(10) . ? 
O3 C23 1.215(10) . ? 
O4 C14 1.249(10) . ? 
O5 C14 1.236(10) . ? 
O6 C22 1.214(11) . ? 
O7 C22 1.261(11) . ? 
O8 C30 1.249(10) . ? 
O9 C30 1.231(10) . ? 
C1 C6 1.368(11) . ? 
C1 C2 1.406(10) . ? 
C1 C7 1.508(11) . ? 
C2 C3 1.371(10) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.393(11) . ? 
C3 C15 1.512(10) . ? 
C4 C5 1.383(10) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.386(10) . ? 
C5 C23 1.471(11) . ? 
C6 H6 0.9300 . ? 
C8 C9 1.351(12) . ? 
C8 C13 1.374(13) . ? 
C9 C10 1.361(12) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.406(12) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.361(13) . ? 
C11 C14 1.493(11) . ? 
C12 C13 1.356(13) . ? 
C12 H12 0.9300 . ? 
C13 H13 0.9300 . ? 
C16 C17 1.355(13) . ? 
C16 C21 1.378(12) . ? 
C17 C18 1.394(12) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.347(12) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.385(12) . ? 
C19 C22 1.499(11) 4_476 ? 
C20 C21 1.391(11) . ? 
C20 H20 0.9300 . ? 
C21 H21 0.9300 . ? 
C22 C19 1.499(11) 4_675 ? 
C24 C25 1.334(12) . ? 
C24 C29 1.356(12) . ? 
C25 C26 1.374(12) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.365(11) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.338(12) . ? 
C27 C30 1.480(11) 1_565 ? 
C28 C29 1.395(12) . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C30 C27 1.480(11) 1_545 ? 
N1S C1S 1.388(16) . ? 
N1S C3S 1.52(2) . ? 
N1S C2S 1.56(2) . ? 
N2S C4S 1.354(15) . ? 
N2S C6S 1.46(2) . ? 
N2S C5S 1.50(2) . ? 
N3S C7S 1.295(17) . ? 
N3S C9S 1.54(2) . ? 
N3S C8S 1.55(2) . ? 
O1S C1S 1.111(15) . ? 
O2S C4S 1.218(16) . ? 
O4S C7S 1.252(17) . ? 
C1S H1S 0.9300 . ? 
C4S H4S 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 
O4 Co1 O9 104.6(3) . . ? 
O4 Co1 O7 124.4(3) . . ? 
O9 Co1 O7 114.0(3) . . ? 
O4 Co1 Cl1 108.0(2) . . ? 
O9 Co1 Cl1 101.9(2) . . ? 
O7 Co1 Cl1 101.4(2) . . ? 
O5 Co2 O8 96.3(2) . . ? 
O5 Co2 O6 94.4(3) . . ? 
O8 Co2 O6 95.0(3) . . ? 
O5 Co2 O1S 175.4(3) . . ? 
O8 Co2 O1S 87.4(3) . . ? 
O6 Co2 O1S 87.8(3) . . ? 
O5 Co2 O3S 86.8(3) . . ? 
O8 Co2 O3S 89.1(3) . . ? 
O6 Co2 O3S 175.6(3) . . ? 
O1S Co2 O3S 90.7(3) . . ? 
O5 Co2 O2S 92.2(3) . . ? 
O8 Co2 O2S 171.4(3) . . ? 
O6 Co2 O2S 85.3(3) . . ? 
O1S Co2 O2S 84.0(3) . . ? 
O3S Co2 O2S 90.4(4) . . ? 
C7 N1 C8 127.8(8) . . ? 
C7 N1 H1A 116.1 . . ? 
C8 N1 H1A 116.1 . . ? 
C15 N2 C16 124.3(7) . . ? 
C15 N2 H2A 117.9 . . ? 
C16 N2 H2A 117.9 . . ? 
C23 N3 C24 126.9(8) . . ? 
C23 N3 H3A 116.5 . . ? 
C24 N3 H3A 116.5 . . ? 
C14 O4 Co1 126.2(6) . . ? 
C14 O5 Co2 137.4(6) . . ? 
C22 O6 Co2 143.4(7) . . ? 
C22 O7 Co1 110.2(6) . . ? 
C30 O8 Co2 135.3(6) . . ? 
C30 O9 Co1 126.8(6) . . ? 
C6 C1 C2 120.3(7) . . ? 
C6 C1 C7 123.3(7) . . ? 
C2 C1 C7 116.4(8) . . ? 
C3 C2 C1 118.9(7) . . ? 
C3 C2 H2 120.6 . . ? 
C1 C2 H2 120.6 . . ? 
C2 C3 C4 121.3(7) . . ? 
C2 C3 C15 116.0(7) . . ? 
C4 C3 C15 122.6(7) . . ? 
C5 C4 C3 118.8(7) . . ? 
C5 C4 H4 120.6 . . ? 
C3 C4 H4 120.6 . . ? 
C4 C5 C6 120.5(7) . . ? 
C4 C5 C23 117.7(7) . . ? 
C6 C5 C23 121.7(7) . . ? 
C1 C6 C5 120.1(7) . . ? 
C1 C6 H6 119.9 . . ? 
C5 C6 H6 119.9 . . ? 
O1 C7 N1 123.7(8) . . ? 
O1 C7 C1 122.1(8) . . ? 
N1 C7 C1 114.3(9) . . ? 
C9 C8 C13 119.3(8) . . ? 
C9 C8 N1 119.0(9) . . ? 
C13 C8 N1 121.7(9) . . ? 
C8 C9 C10 121.0(9) . . ? 
C8 C9 H9 119.5 . . ? 
C10 C9 H9 119.5 . . ? 
C9 C10 C11 119.8(9) . . ? 
C9 C10 H10 120.1 . . ? 
C11 C10 H10 120.1 . . ? 
C12 C11 C10 118.2(8) . . ? 
C12 C11 C14 121.1(9) . . ? 
C10 C11 C14 120.6(9) . . ? 
C13 C12 C11 120.9(10) . . ? 
C13 C12 H12 119.5 . . ? 
C11 C12 H12 119.5 . . ? 
C12 C13 C8 120.6(10) . . ? 
C12 C13 H13 119.7 . . ? 
C8 C13 H13 119.7 . . ? 
O5 C14 O4 127.1(8) . . ? 
O5 C14 C11 118.2(8) . . ? 
O4 C14 C11 114.6(8) . . ? 
O2 C15 N2 125.0(7) . . ? 
O2 C15 C3 118.9(7) . . ? 
N2 C15 C3 116.0(8) . . ? 
C17 C16 C21 120.9(8) . . ? 
C17 C16 N2 123.0(8) . . ? 
C21 C16 N2 116.1(8) . . ? 
C16 C17 C18 118.5(8) . . ? 
C16 C17 H17 120.8 . . ? 
C18 C17 H17 120.8 . . ? 
C19 C18 C17 122.7(9) . . ? 
C19 C18 H18 118.6 . . ? 
C17 C18 H18 118.6 . . ? 
C18 C19 C20 118.0(8) . . ? 
C18 C19 C22 122.0(9) . 4_476 ? 
C20 C19 C22 119.7(8) . 4_476 ? 
C19 C20 C21 120.7(8) . . ? 
C19 C20 H20 119.7 . . ? 
C21 C20 H20 119.7 . . ? 
C16 C21 C20 119.2(9) . . ? 
C16 C21 H21 120.4 . . ? 
C20 C21 H21 120.4 . . ? 
O6 C22 O7 122.8(8) . . ? 
O6 C22 C19 118.7(9) . 4_675 ? 
O7 C22 C19 118.5(10) . 4_675 ? 
O3 C23 N3 124.0(8) . . ? 
O3 C23 C5 122.6(7) . . ? 
N3 C23 C5 113.4(8) . . ? 
C25 C24 C29 118.4(8) . . ? 
C25 C24 N3 126.5(8) . . ? 
C29 C24 N3 115.1(8) . . ? 
C24 C25 C26 121.5(8) . . ? 
C24 C25 H25 119.2 . . ? 
C26 C25 H25 119.2 . . ? 
C27 C26 C25 121.0(9) . . ? 
C27 C26 H26 119.5 . . ? 
C25 C26 H26 119.5 . . ? 
C28 C27 C26 117.3(8) . . ? 
C28 C27 C30 121.4(8) . 1_565 ? 
C26 C27 C30 121.3(9) . 1_565 ? 
C27 C28 C29 121.7(8) . . ? 
C27 C28 H28 119.1 . . ? 
C29 C28 H28 119.1 . . ? 
C24 C29 C28 119.8(9) . . ? 
C24 C29 H29 120.1 . . ? 
C28 C29 H29 120.1 . . ? 
O9 C30 O8 125.5(8) . . ? 
O9 C30 C27 116.5(8) . 1_545 ? 
O8 C30 C27 118.1(9) . 1_545 ? 
C1S N1S C3S 125.9(15) . . ? 
C1S N1S C2S 114.1(14) . . ? 
C3S N1S C2S 120.0(13) . . ? 
C4S N2S C6S 122.1(18) . . ? 
C4S N2S C5S 118.3(17) . . ? 
C6S N2S C5S 119.5(13) . . ? 
C7S N3S C9S 121.3(19) . . ? 
C7S N3S C8S 113.0(18) . . ? 
C9S N3S C8S 125.7(18) . . ? 
C1S O1S Co2 133.3(10) . . ? 
C4S O2S Co2 116.3(9) . . ? 
O1S C1S N1S 129.4(15) . . ? 
O1S C1S H1S 115.3 . . ? 
N1S C1S H1S 115.3 . . ? 
O2S C4S N2S 127.9(17) . . ? 
O2S C4S H4S 116.1 . . ? 
N2S C4S H4S 116.1 . . ? 
O4S C7S N3S 118.4(18) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.144 
_refine_diff_density_min   -0.684 
_refine_diff_density_rms    0.116 





--------------------------------------------------
 
data_111211ap21c  1squeeze.cif
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C36 H19 Cl Co2 N5 O12'
_chemical_formula_sum             'C36 H19 Cl Co2 N5 O12' 
_chemical_formula_weight          866.87 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    ' P 21/c' 
_symmetry_space_group_name_Hall   '-P 2ybc'
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y-1/2, z-1/2' 
 
_cell_length_a                    11.015(6) 
_cell_length_b                    17.421(9) 
_cell_length_c                    29.938(17) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  93.990(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      5731(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     4132 
_cell_measurement_theta_min       2.33 
_cell_measurement_theta_max       25.00 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.005 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1748 
_exptl_absorpt_coefficient_mu     0.671 
_exptl_absorpt_correction_type    'empirical' 
_exptl_absorpt_correction_T_min   0.8502 
_exptl_absorpt_correction_T_max   0.9359 
_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   'Bruker CCD' 
_diffrn_measurement_method        '2θ/ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             28467 
_diffrn_reflns_av_R_equivalents   0.1257 
_diffrn_reflns_av_sigmaI/netI     0.1791 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        18 
_diffrn_reflns_limit_l_min        -33 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          2.33 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              10082 
_reflns_number_gt                 4132 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SMART' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXP-97'
_computing_publication_material   '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)+(0.0970P)²+0.0000P] 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          10082 
_refine_ls_number_parameters      505 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.1565 
_refine_ls_R_factor_gt            0.0797 
_refine_ls_wR_factor_ref          0.2215 
_refine_ls_wR_factor_gt           0.1894 
_refine_ls_goodness_of_fit_ref    0.836 
_refine_ls_restrained_S_all       0.836 
_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 0.60059(7) 0.49921(4) 0.21924(3) 0.0524(3) Uani 1 1 d . . . 
Co2 Co 0.87974(7) 0.48609(5) 0.28660(3) 0.0611(3) Uani 1 1 d . . . 
Cl1 Cl 0.41867(14) 0.50103(11) 0.18043(6) 0.0774(5) Uani 1 1 d . . . 
N1 N 0.5003(5) 0.8523(3) 0.38967(18) 0.0783(18) Uani 1 1 d . . . 
H1A H 0.4827 0.8933 0.3746 0.094 Uiso 1 1 calc R . . 
N2 N 0.1533(4) 1.0331(3) 0.54903(16) 0.0628(15) Uani 1 1 d . . . 
H2A H 0.1408 1.0679 0.5288 0.075 Uiso 1 1 calc R . . 
N3 N 0.4964(4) 1.1465(3) 0.39671(18) 0.0732(17) Uani 1 1 d . . . 
H3A H 0.5507 1.1115 0.4019 0.088 Uiso 1 1 calc R . . 
O1 O 0.5051(5) 0.8039(3) 0.45870(16) 0.0985(18) Uani 1 1 d . . . 
O2 O 0.2787(4) 0.9353(3) 0.57147(14) 0.0698(13) Uani 1 1 d . . . 
O3 O 0.3075(4) 1.1839(3) 0.41467(17) 0.0948(18) Uani 1 1 d . . . 
O4 O 0.6191(4) 0.5952(2) 0.25232(16) 0.0623(11) Uani 1 1 d . . . 
O5 O 0.7568(4) 0.5639(2) 0.30716(14) 0.0680(12) Uani 1 1 d . . . 
O6 O 0.8497(5) 0.5120(3) 0.22045(18) 0.0847(16) Uani 1 1 d . . . 
O7 O 0.7086(4) 0.4661(3) 0.17311(15) 0.0793(14) Uani 1 1 d . . . 
O8 O 0.7665(4) 0.3930(2) 0.28476(16) 0.0786(14) Uani 1 1 d . . . 
O9 O 0.5754(4) 0.4218(3) 0.26477(15) 0.0718(13) Uani 1 1 d . . . 
C1 C 0.4269(5) 0.9290(3) 0.44844(19) 0.0476(14) Uani 1 1 d . . . 
C2 C 0.3650(5) 0.9265(3) 0.48676(18) 0.0487(14) Uani 1 1 d . . . 
H2 H 0.3610 0.8810 0.5028 0.058 Uiso 1 1 calc R . . 
C3 C 0.3091(5) 0.9916(3) 0.50122(18) 0.0468(14) Uani 1 1 d . . . 
C4 C 0.3166(5) 1.0604(3) 0.47858(18) 0.0493(15) Uani 1 1 d . . . 
H4 H 0.2780 1.1041 0.4885 0.059 Uiso 1 1 calc R . . 
C5 C 0.3828(5) 1.0632(3) 0.44067(17) 0.0443(14) Uani 1 1 d . . . 
C6 C 0.4369(5) 0.9969(3) 0.42562(19) 0.0526(15) Uani 1 1 d . . . 
H6 H 0.4800 0.9984 0.4000 0.063 Uiso 1 1 calc R . . 
C7 C 0.4807(6) 0.8551(4) 0.4329(2) 0.0611(17) Uani 1 1 d . . . 
C8 C 0.5463(6) 0.7906(4) 0.3654(2) 0.0630(18) Uani 1 1 d . . . 
C9 C 0.5092(6) 0.7831(4) 0.3220(2) 0.0666(18) Uani 1 1 d . . . 
H9 H 0.4560 0.8191 0.3085 0.080 Uiso 1 1 calc R . . 
C10 C 0.5487(5) 0.7231(4) 0.2972(2) 0.0581(16) Uani 1 1 d . . . 
H10 H 0.5217 0.7184 0.2672 0.070 Uiso 1 1 calc R . . 
C11 C 0.6290(5) 0.6691(3) 0.3167(2) 0.0578(17) Uani 1 1 d . . . 
C12 C 0.6693(7) 0.6792(4) 0.3609(3) 0.089(2) Uani 1 1 d . . . 
H12 H 0.7266 0.6458 0.3743 0.107 Uiso 1 1 calc R . . 
C13 C 0.6255(7) 0.7381(4) 0.3849(2) 0.085(2) Uani 1 1 d . . . 
H13 H 0.6500 0.7428 0.4151 0.103 Uiso 1 1 calc R . . 
C14 C 0.6741(6) 0.6038(3) 0.2901(2) 0.0493(15) Uani 1 1 d . . . 
C15 C 0.2456(5) 0.9846(4) 0.5447(2) 0.0522(15) Uani 1 1 d . . . 
C16 C 0.0741(5) 1.0316(4) 0.5847(2) 0.0615(17) Uani 1 1 d . . . 
C17 C 0.1117(6) 1.0064(4) 0.6264(2) 0.074(2) Uani 1 1 d . . . 
H17 H 0.1920 0.9918 0.6332 0.089 Uiso 1 1 calc R . . 
C18 C 0.0257(6) 1.0031(4) 0.6587(2) 0.072(2) Uani 1 1 d . . . 
H18 H 0.0502 0.9852 0.6872 0.086 Uiso 1 1 calc R . . 
C19 C -0.0902(5) 1.0246(4) 0.6502(2) 0.0600(17) Uani 1 1 d . . . 
C20 C -0.1255(6) 1.0512(4) 0.6076(2) 0.079(2) Uani 1 1 d . . . 
H20 H -0.2056 1.0667 0.6011 0.095 Uiso 1 1 calc R . . 
C21 C -0.0435(5) 1.0549(4) 0.5746(2) 0.0659(18) Uani 1 1 d . . . 
H21 H -0.0678 1.0730 0.5461 0.079 Uiso 1 1 calc R . . 
C22 C 0.8163(7) 0.4850(4) 0.1838(3) 0.0656(18) Uani 1 1 d . . . 
C23 C 0.3904(6) 1.1370(4) 0.4170(2) 0.0668(19) Uani 1 1 d . . . 
C24 C 0.5273(6) 1.2062(3) 0.3686(2) 0.0598(17) Uani 1 1 d . . . 
C25 C 0.4499(6) 1.2582(4) 0.3501(2) 0.080(2) Uani 1 1 d . . . 
H25 H 0.3682 1.2565 0.3562 0.096 Uiso 1 1 calc R . . 
C26 C 0.4900(5) 1.3146(4) 0.3220(2) 0.074(2) Uani 1 1 d . . . 
H26 H 0.4343 1.3486 0.3081 0.089 Uiso 1 1 calc R . . 
C27 C 0.6108(5) 1.3208(3) 0.3144(2) 0.0553(16) Uani 1 1 d . . . 
C28 C 0.6887(6) 1.2695(4) 0.3338(3) 0.094(3) Uani 1 1 d . . . 
H28 H 0.7716 1.2743 0.3303 0.113 Uiso 1 1 calc R . . 
C29 C 0.6468(6) 1.2094(4) 0.3591(3) 0.093(3) Uani 1 1 d . . . 
H29 H 0.7003 1.1711 0.3696 0.112 Uiso 1 1 calc R . . 
C30 C 0.6552(6) 0.3829(4) 0.2858(2) 0.0622(18) Uani 1 1 d . . . 
N1S N 1.1191(8) 0.3036(5) 0.2546(4) 0.167(4) Uani 1 1 d . . . 
N2S N 1.2287(8) 0.5793(7) 0.2902(4) 0.176(4) Uani 1 1 d . . . 
O1S O 1.0172(5) 0.4111(4) 0.2689(2) 0.114(2) Uani 1 1 d . . . 
O2S O 1.0184(5) 0.5702(3) 0.2865(2) 0.1111(19) Uani 1 1 d . . . 
O3S O 0.9259(5) 0.4643(3) 0.35465(18) 0.1065(17) Uani 1 1 d . . . 
C1S C 1.0301(9) 0.3470(7) 0.2699(4) 0.162(5) Uani 1 1 d . . . 
H1S H 0.9699 0.3198 0.2835 0.195 Uiso 1 1 calc R . . 
C2S C 1.2142(11) 0.3439(8) 0.2284(5) 0.207(6) Uani 1 1 d . . . 
C3S C 1.1392(14) 0.2212(8) 0.2636(6) 0.229(7) Uani 1 1 d . . . 
C4S C 1.1224(10) 0.5473(7) 0.3026(4) 0.133(4) Uani 1 1 d . . . 
C5S C 1.2288(13) 0.6391(9) 0.2553(5) 0.207(7) Uani 1 1 d . . . 
C6S C 1.3470(9) 0.5487(9) 0.3106(5) 0.198(6) Uani 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 O4 1.947(4) . ? 
Co1 O9 1.951(4) . ? 
Co1 O7 1.971(4) . ? 
Co1 Cl1 2.246(2) . ? 
Co2 O6 2.036(6) . ? 
Co2 O5 2.042(4) . ? 
Co2 O8 2.044(5) . ? 
Co2 O1S 2.095(5) . ? 
Co2 O3S 2.100(6) . ? 
Co2 O2S 2.117(6) . ? 
N1 C7 1.326(7) . ? 
N1 C8 1.411(7) . ? 
N1 H1A 0.8600 . ? 
N2 C15 1.336(7) . ? 
N2 C16 1.425(6) . ? 
N2 H2A 0.8600 . ? 
N3 C23 1.363(7) . ? 
N3 C24 1.395(7) . ? 
N3 H3A 0.8600 . ? 
O1 C7 1.199(7) . ? 
O2 C15 1.214(6) . ? 
O3 C23 1.223(7) . ? 
O4 C14 1.253(7) . ? 
O5 C14 1.229(7) . ? 
O6 C22 1.226(8) . ? 
O7 C22 1.251(8) . ? 
O8 C30 1.240(7) . ? 
O9 C30 1.246(7) . ? 
C1 C6 1.373(7) . ? 
C1 C2 1.375(7) . ? 
C1 C7 1.505(8) . ? 
C2 C3 1.375(7) . ? 
C2 H2 0.9300 . ? 
C3 C4 1.382(7) . ? 
C3 C15 1.524(7) . ? 
C4 C5 1.392(7) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.390(7) . ? 
C5 C23 1.474(8) . ? 
C6 H6 0.9300 . ? 
C8 C9 1.340(8) . ? 
C8 C13 1.367(9) . ? 
C9 C10 1.371(8) . ? 
C9 H9 0.9300 . ? 
C10 C11 1.392(8) . ? 
C10 H10 0.9300 . ? 
C11 C12 1.376(9) . ? 
C11 C14 1.493(8) . ? 
C12 C13 1.360(9) . ? 
C12 H12 0.9300 . ? 
C13 H13 0.9300 . ? 
C16 C17 1.359(9) . ? 
C16 C21 1.372(8) . ? 
C17 C18 1.402(8) . ? 
C17 H17 0.9300 . ? 
C18 C19 1.339(8) . ? 
C18 H18 0.9300 . ? 
C19 C20 1.385(8) . ? 
C19 C22 1.499(8) 4_476 ? 
C20 C21 1.386(7) . ? 
C20 H20 0.9300 . ? 
C21 H21 0.9300 . ? 
C22 C19 1.499(8) 4_675 ? 
C24 C25 1.338(8) . ? 
C24 C29 1.367(8) . ? 
C25 C26 1.387(8) . ? 
C25 H25 0.9300 . ? 
C26 C27 1.368(7) . ? 
C26 H26 0.9300 . ? 
C27 C28 1.343(8) . ? 
C27 C30 1.484(8) 1_565 ? 
C28 C29 1.390(8) . ? 
C28 H28 0.9300 . ? 
C29 H29 0.9300 . ? 
C30 C27 1.484(8) 1_545 ? 
N1S C1S 1.345(11) . ? 
N1S C3S 1.474(14) . ? 
N1S C2S 1.523(13) . ? 
N2S C4S 1.370(11) . ? 
N2S C5S 1.476(15) . ? 
N2S C6S 1.498(15) . ? 
O1S C1S 1.127(10) . ? 
O2S C4S 1.275(12) . ? 
C1S H1S 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 
O4 Co1 O9 104.7(2) . . ? 
O4 Co1 O7 124.12(18) . . ? 
O9 Co1 O7 114.14(19) . . ? 
O4 Co1 Cl1 108.02(14) . . ? 
O9 Co1 Cl1 101.90(15) . . ? 
O7 Co1 Cl1 101.65(16) . . ? 
O6 Co2 O5 94.56(18) . . ? 
O6 Co2 O8 95.3(2) . . ? 
O5 Co2 O8 96.80(18) . . ? 
O6 Co2 O1S 87.9(2) . . ? 
O5 Co2 O1S 175.1(2) . . ? 
O8 Co2 O1S 87.1(2) . . ? 
O6 Co2 O3S 174.9(2) . . ? 
O5 Co2 O3S 87.06(19) . . ? 
O8 Co2 O3S 89.4(2) . . ? 
O1S Co2 O3S 90.1(2) . . ? 
O6 Co2 O2S 85.1(2) . . ? 
O5 Co2 O2S 92.0(2) . . ? 
O8 Co2 O2S 171.2(2) . . ? 
O1S Co2 O2S 84.1(2) . . ? 
O3S Co2 O2S 90.0(2) . . ? 
C7 N1 C8 128.3(6) . . ? 
C7 N1 H1A 115.9 . . ? 
C8 N1 H1A 115.9 . . ? 
C15 N2 C16 124.8(5) . . ? 
C15 N2 H2A 117.6 . . ? 
C16 N2 H2A 117.6 . . ? 
C23 N3 C24 127.7(5) . . ? 
C23 N3 H3A 116.1 . . ? 
C24 N3 H3A 116.1 . . ? 
C14 O4 Co1 126.0(4) . . ? 
C14 O5 Co2 137.6(4) . . ? 
C22 O6 Co2 143.4(5) . . ? 
C22 O7 Co1 110.5(4) . . ? 
C30 O8 Co2 135.6(4) . . ? 
C30 O9 Co1 126.8(4) . . ? 
C6 C1 C2 120.3(5) . . ? 
C6 C1 C7 122.3(5) . . ? 
C2 C1 C7 117.4(5) . . ? 
C3 C2 C1 119.7(5) . . ? 
C3 C2 H2 120.2 . . ? 
C1 C2 H2 120.2 . . ? 
C2 C3 C4 121.2(5) . . ? 
C2 C3 C15 116.4(5) . . ? 
C4 C3 C15 122.3(5) . . ? 
C3 C4 C5 118.9(5) . . ? 
C3 C4 H4 120.6 . . ? 
C5 C4 H4 120.6 . . ? 
C6 C5 C4 119.7(5) . . ? 
C6 C5 C23 121.9(5) . . ? 
C4 C5 C23 118.3(5) . . ? 
C1 C6 C5 120.2(5) . . ? 
C1 C6 H6 119.9 . . ? 
C5 C6 H6 119.9 . . ? 
O1 C7 N1 123.8(6) . . ? 
O1 C7 C1 120.8(6) . . ? 
N1 C7 C1 115.4(6) . . ? 
C9 C8 C13 119.4(6) . . ? 
C9 C8 N1 118.5(6) . . ? 
C13 C8 N1 122.0(6) . . ? 
C8 C9 C10 120.8(6) . . ? 
C8 C9 H9 119.6 . . ? 
C10 C9 H9 119.6 . . ? 
C9 C10 C11 120.3(6) . . ? 
C9 C10 H10 119.8 . . ? 
C11 C10 H10 119.8 . . ? 
C12 C11 C10 118.0(6) . . ? 
C12 C11 C14 120.9(6) . . ? 
C10 C11 C14 121.0(6) . . ? 
C13 C12 C11 120.1(7) . . ? 
C13 C12 H12 119.9 . . ? 
C11 C12 H12 119.9 . . ? 
C12 C13 C8 121.2(7) . . ? 
C12 C13 H13 119.4 . . ? 
C8 C13 H13 119.4 . . ? 
O5 C14 O4 127.3(6) . . ? 
O5 C14 C11 118.2(6) . . ? 
O4 C14 C11 114.5(6) . . ? 
O2 C15 N2 125.4(5) . . ? 
O2 C15 C3 119.1(5) . . ? 
N2 C15 C3 115.5(5) . . ? 
C17 C16 C21 121.3(5) . . ? 
C17 C16 N2 122.1(5) . . ? 
C21 C16 N2 116.6(6) . . ? 
C16 C17 C18 118.1(6) . . ? 
C16 C17 H17 120.9 . . ? 
C18 C17 H17 120.9 . . ? 
C19 C18 C17 122.4(6) . . ? 
C19 C18 H18 118.8 . . ? 
C17 C18 H18 118.8 . . ? 
C18 C19 C20 118.2(5) . . ? 
C18 C19 C22 122.0(6) . 4_476 ? 
C20 C19 C22 119.6(6) . 4_476 ? 
C19 C20 C21 121.1(6) . . ? 
C19 C20 H20 119.5 . . ? 
C21 C20 H20 119.5 . . ? 
C16 C21 C20 118.8(6) . . ? 
C16 C21 H21 120.6 . . ? 
C20 C21 H21 120.6 . . ? 
O6 C22 O7 123.4(6) . . ? 
O6 C22 C19 117.8(6) . 4_675 ? 
O7 C22 C19 118.8(7) . 4_675 ? 
O3 C23 N3 123.6(6) . . ? 
O3 C23 C5 122.8(5) . . ? 
N3 C23 C5 113.5(6) . . ? 
C25 C24 C29 118.8(6) . . ? 
C25 C24 N3 125.4(5) . . ? 
C29 C24 N3 115.8(6) . . ? 
C24 C25 C26 120.7(6) . . ? 
C24 C25 H25 119.7 . . ? 
C26 C25 H25 119.7 . . ? 
C27 C26 C25 120.7(6) . . ? 
C27 C26 H26 119.7 . . ? 
C25 C26 H26 119.7 . . ? 
C28 C27 C26 118.4(6) . . ? 
C28 C27 C30 120.5(5) . 1_565 ? 
C26 C27 C30 121.1(6) . 1_565 ? 
C27 C28 C29 120.7(6) . . ? 
C27 C28 H28 119.6 . . ? 
C29 C28 H28 119.6 . . ? 
C24 C29 C28 120.3(6) . . ? 
C24 C29 H29 119.8 . . ? 
C28 C29 H29 119.8 . . ? 
O8 C30 O9 125.0(6) . . ? 
O8 C30 C27 119.0(6) . 1_545 ? 
O9 C30 C27 116.0(6) . 1_545 ? 
C1S N1S C3S 126.0(11) . . ? 
C1S N1S C2S 117.4(10) . . ? 
C3S N1S C2S 116.4(9) . . ? 
C4S N2S C5S 121.4(12) . . ? 
C4S N2S C6S 118.7(12) . . ? 
C5S N2S C6S 119.7(10) . . ? 
C1S O1S Co2 134.7(6) . . ? 
C4S O2S Co2 114.4(6) . . ? 
O1S C1S N1S 130.0(10) . . ? 
O1S C1S H1S 115.0 . . ? 
N1S C1S H1S 115.0 . . ? 
O2S C4S N2S 122.2(12) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.00 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    1.030 
_refine_diff_density_min   -0.689 
_refine_diff_density_rms    0.088 







