# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 1999
# CCDC Number: 186/1680
# CIF file for m/s No. 9/05104J (Benzo et al.) - Dalton Transactions

data_1284pb24 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C12 H29 Cl3 Co N5 O4' 
_chemical_formula_weight          472.68 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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            monoclnic 
_symmetry_space_group_name_H-M    'C 2' 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z' 
 
_cell_length_a                    16.783(7) 
_cell_length_b                    7.454(2) 
_cell_length_c                    16.124(7) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  104.17(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      1955.7(13) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25 
_cell_measurement_theta_min       10 
_cell_measurement_theta_max       14 
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.5 
_exptl_crystal_size_mid           0.5 
_exptl_crystal_size_min           0.2 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.605 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              984 
_exptl_absorpt_coefficient_mu     1.315 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.711 
_exptl_absorpt_correction_T_max   1.000 
 
_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        'CAD4' 
_diffrn_measurement_method        'omega-2theta scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   7200 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1931 
_diffrn_reflns_av_R_equivalents   0.0314 
_diffrn_reflns_av_sigmaI/netI     0.0277 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        19 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.50 
_diffrn_reflns_theta_max          24.98 
_reflns_number_total              1860 
_reflns_number_observed           1677 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'CAD4' 
_computing_cell_refinement        'CAD4' 
_computing_data_reduction         'XTAL3.2' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'PLATON' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0933P)^2^+2.0850P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_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    0.00 
_refine_ls_number_reflns          1860 
_refine_ls_number_parameters      221 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0533 
_refine_ls_R_factor_obs           0.0466 
_refine_ls_wR_factor_all          0.1310 
_refine_ls_wR_factor_obs          0.1254 
_refine_ls_goodness_of_fit_all    1.083 
_refine_ls_goodness_of_fit_obs    1.099 
_refine_ls_restrained_S_all       1.083 
_refine_ls_restrained_S_obs       1.099 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Co1 Co 0.19421(5) 0.00038(11) 0.77350(5) 0.0255(2) Uani 1 d . . 
N1 N 0.2477(4) 0.2032(9) 0.8461(4) 0.0344(13) Uani 1 d . . 
H1 H 0.2532(4) 0.2920(9) 0.8092(4) 0.041 Uiso 1 d R . 
N2 N 0.0911(4) 0.0897(9) 0.7981(4) 0.0354(13) Uani 1 d . . 
H2 H 0.0847(4) 0.0233(9) 0.8434(4) 0.042 Uiso 1 d R . 
N3 N 0.1411(4) -0.1881(9) 0.6950(3) 0.0333(13) Uani 1 d . . 
H3 H 0.1707(4) -0.2893(9) 0.7126(3) 0.040 Uiso 1 d R . 
N4 N 0.2964(3) -0.0856(8) 0.7492(4) 0.0317(13) Uani 1 d . . 
H4 H 0.2894(3) -0.2065(8) 0.7441(4) 0.038 Uiso 1 d R . 
N5 N 0.1800(4) 0.1401(7) 0.6678(4) 0.0288(12) Uani 1 d . . 
H5A H 0.1268(4) 0.1664(7) 0.6450(4) 0.035 Uiso 1 d R . 
H5B H 0.2095(4) 0.2422(7) 0.6765(4) 0.035 Uiso 1 d R . 
C1 C 0.1898(5) 0.2735(13) 0.8935(5) 0.044(2) Uani 1 d . . 
H1A H 0.2050(5) 0.3942(13) 0.9138(5) 0.053 Uiso 1 d R . 
H1B H 0.1902(5) 0.1973(13) 0.9423(5) 0.053 Uiso 1 d R . 
C2 C 0.1069(5) 0.2735(11) 0.8327(5) 0.043(2) Uani 1 d . . 
H2A H 0.0652(5) 0.3074(11) 0.8621(5) 0.051 Uiso 1 d R . 
H2B H 0.1055(5) 0.3584(11) 0.7868(5) 0.051 Uiso 1 d R . 
C3 C 0.0105(5) 0.0818(14) 0.7340(5) 0.050(2) Uani 1 d . . 
H3A H -0.0319(5) 0.0762(14) 0.7654(5) 0.060 Uiso 1 d R . 
H3B H 0.0017(5) 0.1913(14) 0.7005(5) 0.060 Uiso 1 d R . 
C4 C -0.0019(5) -0.0771(15) 0.6747(6) 0.056(2) Uani 1 d . . 
H4A H 0.0030(5) -0.0334(15) 0.6195(6) 0.067 Uiso 1 d R . 
H4B H -0.0576(5) -0.1207(15) 0.6675(6) 0.067 Uiso 1 d R . 
C5 C 0.0554(5) -0.2313(12) 0.6978(6) 0.048(2) Uani 1 d . . 
H5C H 0.0553(5) -0.2691(12) 0.7553(6) 0.057 Uiso 1 d R . 
H5D H 0.0360(5) -0.3311(12) 0.6595(6) 0.057 Uiso 1 d R . 
C6 C 0.1532(5) -0.1507(10) 0.6072(4) 0.036(2) Uani 1 d . . 
H6A H 0.1008(5) -0.1239(10) 0.5679(4) 0.044 Uiso 1 d R . 
H6B H 0.1766(5) -0.2550(10) 0.5859(4) 0.044 Uiso 1 d R . 
C7 C 0.2103(4) 0.0117(12) 0.6127(4) 0.0331(14) Uani 1 d . . 
C8 C 0.2968(4) -0.0280(11) 0.6616(5) 0.037(2) Uani 1 d . . 
H8A H 0.3196(4) -0.1225(11) 0.6330(5) 0.045 Uiso 1 d R . 
H8B H 0.3311(4) 0.0777(11) 0.6644(5) 0.045 Uiso 1 d R . 
C9 C 0.3779(5) -0.0625(13) 0.8134(6) 0.048(2) Uani 1 d . . 
H9A H 0.4217(5) -0.0892(13) 0.7855(6) 0.057 Uiso 1 d R . 
H9B H 0.3814(5) -0.1482(13) 0.8594(6) 0.057 Uiso 1 d R . 
C10 C 0.3921(5) 0.1253(14) 0.8515(6) 0.052(2) Uani 1 d . . 
H10A H 0.4475(5) 0.1368(14) 0.8872(6) 0.062 Uiso 1 d R . 
H10B H 0.3858(5) 0.2111(14) 0.8051(6) 0.062 Uiso 1 d R . 
C11 C 0.3314(5) 0.1728(13) 0.9030(5) 0.049(2) Uani 1 d . . 
H11A H 0.3294(5) 0.0751(13) 0.9422(5) 0.058 Uiso 1 d R . 
H11B H 0.3491(5) 0.2800(13) 0.9365(5) 0.058 Uiso 1 d R . 
C12 C 0.2073(6) 0.0869(14) 0.5241(5) 0.050(2) Uani 1 d . . 
H12A H 0.1511(6) 0.1118(14) 0.4958(5) 0.076 Uiso 1 d R . 
H12B H 0.2290(6) -0.0006(14) 0.4918(5) 0.076 Uiso 1 d R . 
H12C H 0.2390(6) 0.1952(14) 0.5283(5) 0.076 Uiso 1 d R . 
Cl1 Cl 0.20911(13) -0.1906(3) 0.88252(12) 0.0459(5) Uani 1 d . . 
Cl2 Cl 0.28314(10) 0.4969(3) 0.70395(12) 0.0425(4) Uani 1 d . . 
Cl3 Cl 0.0000 0.0764(5) 0.0000 0.0563(8) Uani 1 d S . 
O31 O 0.0000 0.2619(32) 0.0000 0.145(7) Uiso 1 d S . 
O32 O -0.0158(11) 0.0227(32) -0.0831(11) 0.092(5) Uiso 0.50 d P . 
O33 O -0.0325(10) -0.0400(23) 0.0526(9) 0.072(4) Uiso 0.50 d P . 
O34 O 0.0884(17) 0.0855(43) 0.0304(16) 0.147(9) Uiso 0.50 d P . 
Cl4 Cl 0.0000 0.3994(5) 0.5000 0.0573(8) Uani 1 d S . 
O41 O 0.0129(17) 0.2124(41) 0.5321(13) 0.133(9) Uiso 0.50 d P . 
O42 O -0.0562(20) 0.4880(69) 0.5441(21) 0.169(11) Uiso 0.50 d P . 
O43 O 0.0696(13) 0.5054(46) 0.5095(14) 0.112(6) Uiso 0.50 d P . 
O44 O -0.0350(14) 0.3664(36) 0.4165(14) 0.116(7) Uiso 0.50 d P . 
 
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 0.0266(4) 0.0225(4) 0.0280(4) 0.0017(4) 0.0079(3) 0.0020(4) 
N1 0.034(3) 0.031(3) 0.038(3) -0.006(3) 0.008(2) 0.000(3) 
N2 0.037(3) 0.035(3) 0.037(3) 0.007(3) 0.015(2) 0.005(3) 
N3 0.035(3) 0.025(3) 0.040(3) -0.002(3) 0.010(2) 0.004(3) 
N4 0.026(3) 0.022(3) 0.045(3) 0.003(3) 0.007(3) 0.003(3) 
N5 0.031(3) 0.019(3) 0.039(3) -0.003(2) 0.013(2) 0.001(2) 
C1 0.051(5) 0.049(5) 0.033(4) -0.013(4) 0.014(3) 0.003(4) 
C2 0.043(4) 0.039(5) 0.051(4) -0.008(4) 0.020(3) 0.003(4) 
C3 0.032(4) 0.059(5) 0.055(5) -0.003(5) 0.003(3) 0.005(4) 
C4 0.025(4) 0.069(6) 0.070(6) -0.010(5) 0.004(4) -0.004(4) 
C5 0.044(4) 0.038(5) 0.064(5) -0.005(4) 0.020(4) -0.012(4) 
C6 0.042(4) 0.033(4) 0.034(4) -0.010(3) 0.009(3) 0.003(3) 
C7 0.044(3) 0.030(4) 0.028(3) 0.004(4) 0.012(3) 0.001(4) 
C8 0.031(3) 0.035(5) 0.050(4) 0.000(4) 0.017(3) 0.002(3) 
C9 0.024(4) 0.046(5) 0.067(5) 0.000(4) -0.001(3) 0.008(3) 
C10 0.027(4) 0.054(6) 0.070(6) -0.014(5) 0.003(4) -0.003(4) 
C11 0.045(4) 0.048(5) 0.044(4) -0.006(4) -0.006(3) 0.002(4) 
C12 0.067(6) 0.049(5) 0.042(4) 0.004(4) 0.026(4) 0.000(4) 
Cl1 0.0534(11) 0.0441(11) 0.0408(10) 0.0145(9) 0.0125(8) 0.0060(10) 
Cl2 0.0438(9) 0.0238(8) 0.0613(10) 0.0006(11) 0.0155(7) -0.0003(11) 
Cl3 0.057(2) 0.070(2) 0.0480(15) 0.000 0.0243(13) 0.000 
Cl4 0.059(2) 0.052(2) 0.052(2) 0.000 -0.0040(14) 0.000 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Co1 N3 1.953(6) . ? 
Co1 N4 1.958(6) . ? 
Co1 N5 1.961(6) . ? 
Co1 N2 1.983(6) . ? 
Co1 N1 1.986(6) . ? 
Co1 Cl1 2.228(2) . ? 
N1 C1 1.471(9) . ? 
N1 C11 1.496(9) . ? 
N2 C2 1.479(10) . ? 
N2 C3 1.488(9) . ? 
N3 C5 1.486(10) . ? 
N3 C6 1.506(9) . ? 
N4 C8 1.478(9) . ? 
N4 C9 1.509(9) . ? 
N5 C7 1.479(9) . ? 
C1 C2 1.493(12) . ? 
C3 C4 1.504(13) . ? 
C4 C5 1.486(13) . ? 
C6 C7 1.533(11) . ? 
C7 C8 1.502(9) . ? 
C7 C12 1.524(9) . ? 
C9 C10 1.524(13) . ? 
C10 C11 1.506(12) . ? 
Cl3 O32 1.36(2) 2 ? 
Cl3 O32 1.36(2) . ? 
Cl3 O31 1.38(2) . ? 
Cl3 O33 1.41(2) . ? 
Cl3 O33 1.41(2) 2 ? 
Cl3 O34 1.45(3) . ? 
Cl3 O34 1.45(3) 2 ? 
O32 O33 0.96(2) 2 ? 
O32 O34 1.71(3) 2 ? 
O33 O32 0.96(2) 2 ? 
O33 O34 1.71(3) 2 ? 
O34 O32 1.71(3) 2 ? 
O34 O33 1.71(3) 2 ? 
Cl4 O44 1.35(2) 2_556 ? 
Cl4 O44 1.35(2) . ? 
Cl4 O43 1.39(3) . ? 
Cl4 O43 1.39(3) 2_556 ? 
Cl4 O42 1.47(4) 2_556 ? 
Cl4 O42 1.47(4) . ? 
Cl4 O41 1.48(3) . ? 
Cl4 O41 1.48(3) 2_556 ? 
O41 O41 1.02(4) 2_556 ? 
O41 O44 1.41(3) 2_556 ? 
O42 O43 0.85(3) 2_556 ? 
O42 O44 1.76(4) 2_556 ? 
O43 O42 0.85(3) 2_556 ? 
O43 O44 1.78(3) 2_556 ? 
O44 O41 1.41(3) 2_556 ? 
O44 O42 1.76(4) 2_556 ? 
O44 O43 1.78(3) 2_556 ? 
 
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 
N3 Co1 N4 85.3(2) . . ? 
N3 Co1 N5 83.1(2) . . ? 
N4 Co1 N5 85.8(2) . . ? 
N3 Co1 N2 95.1(3) . . ? 
N4 Co1 N2 179.5(3) . . ? 
N5 Co1 N2 93.9(2) . . ? 
N3 Co1 N1 175.9(3) . . ? 
N4 Co1 N1 94.3(2) . . ? 
N5 Co1 N1 92.8(2) . . ? 
N2 Co1 N1 85.2(3) . . ? 
N3 Co1 Cl1 89.8(2) . . ? 
N4 Co1 Cl1 90.8(2) . . ? 
N5 Co1 Cl1 172.4(2) . . ? 
N2 Co1 Cl1 89.5(2) . . ? 
N1 Co1 Cl1 94.3(2) . . ? 
C1 N1 C11 112.0(6) . . ? 
C1 N1 Co1 108.5(5) . . ? 
C11 N1 Co1 117.9(5) . . ? 
C2 N2 C3 110.3(7) . . ? 
C2 N2 Co1 107.6(5) . . ? 
C3 N2 Co1 122.5(5) . . ? 
C5 N3 C6 115.0(6) . . ? 
C5 N3 Co1 115.4(5) . . ? 
C6 N3 Co1 109.3(5) . . ? 
C8 N4 C9 114.0(6) . . ? 
C8 N4 Co1 107.8(4) . . ? 
C9 N4 Co1 121.2(5) . . ? 
C7 N5 Co1 101.1(4) . . ? 
N1 C1 C2 106.6(6) . . ? 
N2 C2 C1 107.5(7) . . ? 
N2 C3 C4 115.7(7) . . ? 
C5 C4 C3 118.0(7) . . ? 
N3 C5 C4 113.3(7) . . ? 
N3 C6 C7 108.5(5) . . ? 
N5 C7 C8 104.0(5) . . ? 
N5 C7 C12 112.8(7) . . ? 
C8 C7 C12 111.8(6) . . ? 
N5 C7 C6 104.1(5) . . ? 
C8 C7 C6 112.6(7) . . ? 
C12 C7 C6 111.0(6) . . ? 
N4 C8 C7 109.2(5) . . ? 
N4 C9 C10 114.0(6) . . ? 
C11 C10 C9 112.2(8) . . ? 
N1 C11 C10 111.0(6) . . ? 
O32 Cl3 O32 145.8(20) 2 . ? 
O32 Cl3 O31 107.1(10) 2 . ? 
O32 Cl3 O31 107.1(10) . . ? 
O32 Cl3 O33 40.5(9) 2 . ? 
O32 Cl3 O33 113.5(11) . . ? 
O31 Cl3 O33 127.9(7) . . ? 
O32 Cl3 O33 113.5(11) 2 2 ? 
O32 Cl3 O33 40.5(9) . 2 ? 
O31 Cl3 O33 127.9(7) . 2 ? 
O33 Cl3 O33 104.2(13) . 2 ? 
O32 Cl3 O34 75.1(12) 2 . ? 
O32 Cl3 O34 106.6(12) . . ? 
O31 Cl3 O34 87.3(13) . . ? 
O33 Cl3 O34 109.9(12) . . ? 
O33 Cl3 O34 73.6(12) 2 . ? 
O32 Cl3 O34 106.6(12) 2 2 ? 
O32 Cl3 O34 75.1(12) . 2 ? 
O31 Cl3 O34 87.3(13) . 2 ? 
O33 Cl3 O34 73.6(12) . 2 ? 
O33 Cl3 O34 109.9(12) 2 2 ? 
O34 Cl3 O34 174.6(26) . 2 ? 
O33 O32 Cl3 72.6(14) 2 . ? 
O33 O32 O34 119.5(20) 2 2 ? 
Cl3 O32 O34 54.7(11) . 2 ? 
O32 O33 Cl3 66.9(15) 2 . ? 
O32 O33 O34 111.5(21) 2 2 ? 
Cl3 O33 O34 54.1(11) . 2 ? 
Cl3 O34 O32 50.2(10) . 2 ? 
Cl3 O34 O33 52.3(10) . 2 ? 
O32 O34 O33 85.3(15) 2 2 ? 
O44 Cl4 O44 159.1(23) 2_556 . ? 
O44 Cl4 O43 81.1(13) 2_556 . ? 
O44 Cl4 O43 111.2(13) . . ? 
O44 Cl4 O43 111.2(13) 2_556 2_556 ? 
O44 Cl4 O43 81.1(13) . 2_556 ? 
O43 Cl4 O43 110.6(25) . 2_556 ? 
O44 Cl4 O42 112.9(15) 2_556 2_556 ? 
O44 Cl4 O42 77.0(16) . 2_556 ? 
O43 Cl4 O42 34.4(13) . 2_556 ? 
O43 Cl4 O42 108.3(18) 2_556 2_556 ? 
O44 Cl4 O42 77.0(16) 2_556 . ? 
O44 Cl4 O42 112.9(15) . . ? 
O43 Cl4 O42 108.3(18) . . ? 
O43 Cl4 O42 34.4(13) 2_556 . ? 
O42 Cl4 O42 126.6(38) 2_556 . ? 
O44 Cl4 O41 59.5(14) 2_556 . ? 
O44 Cl4 O41 99.6(15) . . ? 
O43 Cl4 O41 116.7(16) . . ? 
O43 Cl4 O41 128.3(16) 2_556 . ? 
O42 Cl4 O41 122.3(21) 2_556 . ? 
O42 Cl4 O41 108.0(21) . . ? 
O44 Cl4 O41 99.6(15) 2_556 2_556 ? 
O44 Cl4 O41 59.5(14) . 2_556 ? 
O43 Cl4 O41 128.3(16) . 2_556 ? 
O43 Cl4 O41 116.7(16) 2_556 2_556 ? 
O42 Cl4 O41 108.0(21) 2_556 2_556 ? 
O42 Cl4 O41 122.3(21) . 2_556 ? 
O41 Cl4 O41 40.1(17) . 2_556 ? 
O41 O41 O44 125.6(13) 2_556 2_556 ? 
O41 O41 Cl4 69.9(8) 2_556 . ? 
O44 O41 Cl4 55.6(15) 2_556 . ? 
O43 O42 Cl4 67.5(32) 2_556 . ? 
O43 O42 O44 115.9(41) 2_556 2_556 ? 
Cl4 O42 O44 48.5(13) . 2_556 ? 
O42 O43 Cl4 78.1(37) 2_556 . ? 
O42 O43 O44 123.0(48) 2_556 2_556 ? 
Cl4 O43 O44 48.6(11) . 2_556 ? 
Cl4 O44 O41 64.9(15) . 2_556 ? 
Cl4 O44 O42 54.5(14) . 2_556 ? 
O41 O44 O42 97.2(22) 2_556 2_556 ? 
Cl4 O44 O43 50.3(11) . 2_556 ? 
O41 O44 O43 99.3(20) 2_556 2_556 ? 
O42 O44 O43 81.8(16) 2_556 2_556 ? 
 
_refine_diff_density_max    0.959 
_refine_diff_density_min   -0.639 
_refine_diff_density_rms    0.098 

#=END
 
data_1335pb32 
 
_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C12 H35 Cl3 Co N5 O15' 
_chemical_formula_weight          654.73 
_chemical_melting_point           ? 
_chemical_compound_source         ? 
 
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' 
 'Cl'  'Cl'   0.1484   0.1585 
 '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)/n
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    9.599(6) 
_cell_length_b                    16.335(2) 
_cell_length_c                    16.653(9) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  100.62(3) 
_cell_angle_gamma                 90.00 
_cell_volume                      2566.5(21) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     25
_cell_measurement_theta_min       10
_cell_measurement_theta_max       14
 
_exptl_crystal_description        prism
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.6 
_exptl_crystal_size_mid           0.6 
_exptl_crystal_size_min           0.6 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.694 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1360 
_exptl_absorpt_coefficient_mu     1.058 
_exptl_absorpt_correction_type    empirical 
_exptl_absorpt_correction_T_min   0.803 
_exptl_absorpt_correction_T_max   1.000 
 
_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        'CAD4' 
_diffrn_measurement_method        'omega-2theta scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   7200 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             4807 
_diffrn_reflns_av_R_equivalents   0.0319 
_diffrn_reflns_av_sigmaI/netI     0.0140 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.76 
_diffrn_reflns_theta_max          24.97 
_reflns_number_total              4518 
_reflns_number_observed           3916 
_reflns_observed_criterion        >2sigma(I) 
 
_computing_data_collection        'CAD4' 
_computing_cell_refinement        'CAD4'
_computing_data_reduction         'XTAL3.2' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'PLATON' 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement on F^2^ for ALL reflections except for 0 with very negative F^2^ 
 or flagged by the user for potential systematic errors.  Weighted R-factors 
 wR and all goodnesses 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 observed criterion 
 of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.1231P)^2^+5.2893P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      Patterson 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     ? 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          4518 
_refine_ls_number_parameters      355 
_refine_ls_number_restraints      9 
_refine_ls_R_factor_all           0.0749 
_refine_ls_R_factor_obs           0.0669 
_refine_ls_wR_factor_all          0.2028 
_refine_ls_wR_factor_obs          0.1927 
_refine_ls_goodness_of_fit_all    1.044 
_refine_ls_goodness_of_fit_obs    1.070 
_refine_ls_restrained_S_all       1.075 
_refine_ls_restrained_S_obs       1.106 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_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_thermal_displace_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_group 
Co1 Co 0.03710(5) 0.22186(3) 0.28786(3) 0.0362(2) Uani 1 d . . 
N1 N -0.0282(4) 0.3347(3) 0.2967(3) 0.0527(10) Uani 1 d D . 
H1 H -0.1199(4) 0.3348(3) 0.2700(3) 0.063 Uiso 1 d R . 
N2 N 0.0446(5) 0.2157(3) 0.4063(2) 0.0575(11) Uani 1 d . . 
H2 H -0.0410(5) 0.1965(3) 0.4138(2) 0.069 Uiso 1 d R . 
N3 N 0.0953(5) 0.1070(3) 0.2748(3) 0.0598(11) Uani 1 d . . 
H3 H 0.1505(5) 0.1094(3) 0.2359(3) 0.072 Uiso 1 d R . 
N4 N 0.0154(5) 0.2294(3) 0.1675(3) 0.0635(13) Uani 1 d D . 
H4 H 0.0881(5) 0.1947(3) 0.1640(3) 0.076 Uiso 1 d R . 
N5 N -0.1542(4) 0.1794(2) 0.2632(2) 0.0420(8) Uani 1 d . . 
H5A H -0.1778(4) 0.1536(2) 0.3065(2) 0.050 Uiso 1 d R . 
H5B H -0.2175(4) 0.2193(2) 0.2466(2) 0.050 Uiso 1 d R . 
O1 O 0.2328(3) 0.2548(2) 0.3017(2) 0.0595(9) Uani 1 d . . 
H11 H 0.2754(3) 0.2808(2) 0.3228(2) 0.089 Uiso 1 d R . 
H21 H 0.2710(3) 0.2385(2) 0.2754(2) 0.089 Uiso 1 d R . 
O2 O 0.4133(6) 0.3262(5) 0.4177(3) 0.125(3) Uani 1 d . . 
O3 O 0.3808(8) 0.1489(6) 0.2346(6) 0.170(4) Uani 1 d . . 
C1 C -0.0364(8) 0.3528(5) 0.3835(4) 0.086(2) Uani 1 d . . 
H1A H -0.0105(8) 0.4095(5) 0.3954(4) 0.103 Uiso 1 d R . 
H1B H -0.1328(8) 0.3451(5) 0.3922(4) 0.103 Uiso 1 d R . 
C2 C 0.0562(8) 0.3010(5) 0.4379(4) 0.083(2) Uani 1 d . . 
H2A H 0.0317(8) 0.3027(5) 0.4918(4) 0.100 Uiso 1 d R . 
H2B H 0.1532(8) 0.3198(5) 0.4423(4) 0.100 Uiso 1 d R . 
C3 C 0.1537(9) 0.1613(6) 0.4537(4) 0.100(3) Uani 1 d . . 
H3A H 0.1454(9) 0.1621(6) 0.5109(4) 0.120 Uiso 1 d R . 
H3B H 0.2473(9) 0.1811(6) 0.4494(4) 0.120 Uiso 1 d R . 
C4 C 0.1340(13) 0.0752(6) 0.4211(6) 0.126(4) Uani 1 d . . 
H4A H 0.1848(13) 0.0381(6) 0.4616(6) 0.151 Uiso 1 d R . 
H4B H 0.0342(13) 0.0611(6) 0.4131(6) 0.151 Uiso 1 d R . 
C5 C 0.1831(9) 0.0633(5) 0.3443(7) 0.113(3) Uani 1 d . . 
H5C H 0.1830(9) 0.0052(5) 0.3322(7) 0.135 Uiso 1 d R . 
H5D H 0.2800(9) 0.0827(5) 0.3504(7) 0.135 Uiso 1 d R . 
C6 C -0.0318(5) 0.0604(3) 0.2361(4) 0.0567(12) Uani 1 d . . 
H6A H -0.0675(5) 0.0282(3) 0.2769(4) 0.068 Uiso 1 d R . 
H6B H -0.0074(5) 0.0234(3) 0.1953(4) 0.068 Uiso 1 d R . 
C7 C -0.1447(5) 0.1205(3) 0.1959(3) 0.0473(11) Uani 1 d . . 
C8 C -0.0980(6) 0.1714(4) 0.1301(3) 0.0589(13) Uani 1 d . . 
H8A H -0.0622(6) 0.1360(4) 0.0918(3) 0.071 Uiso 1 d R . 
H8B H -0.1782(6) 0.2016(4) 0.1003(3) 0.071 Uiso 1 d R . 
C9A C 0.0655(19) 0.2942(9) 0.1246(10) 0.066(5) Uiso 0.367(15) d PD 1 
H9A1 H 0.0469(19) 0.2833(9) 0.0664(10) 0.079 Uiso 0.367(15) d PR 1 
H9A2 H 0.1666(19) 0.3021(9) 0.1429(10) 0.079 Uiso 0.367(15) d PR 1 
C10A C -0.0105(23) 0.3686(12) 0.1559(10) 0.075(5) Uiso 0.367(15) d PD 1 
H10A H -0.1100(23) 0.3543(12) 0.1489(10) 0.090 Uiso 0.367(15) d PR 1 
H10B H -0.0013(23) 0.4127(12) 0.1181(10) 0.090 Uiso 0.367(15) d PR 1 
C9B C -0.0307(10) 0.3192(5) 0.1324(6) 0.059(3) Uiso 0.633(15) d PD 2 
H9B1 H -0.0241(10) 0.3213(5) 0.0750(6) 0.071 Uiso 0.633(15) d PR 2 
H9B2 H -0.1284(10) 0.3296(5) 0.1370(6) 0.071 Uiso 0.633(15) d PR 2 
C10B C 0.0707(12) 0.3826(6) 0.1774(6) 0.067(3) Uiso 0.633(15) d PD 2 
H10C H 0.1685(12) 0.3660(6) 0.1802(6) 0.081 Uiso 0.633(15) d PR 2 
H10D H 0.0567(12) 0.4328(6) 0.1459(6) 0.081 Uiso 0.633(15) d PR 2 
C11 C 0.0420(7) 0.3987(4) 0.2548(5) 0.090(2) Uani 1 d D . 
H11A H 0.1443(7) 0.3970(4) 0.2709(5) 0.108 Uiso 1 d R . 
H11B H 0.0078(7) 0.4533(4) 0.2634(5) 0.108 Uiso 1 d R . 
C12 C -0.2859(6) 0.0772(4) 0.1648(4) 0.069(2) Uani 1 d . . 
H12A H -0.3111(6) 0.0457(4) 0.2087(4) 0.104 Uiso 1 d R . 
H12B H -0.2765(6) 0.0415(4) 0.1204(4) 0.104 Uiso 1 d R . 
H12C H -0.3585(6) 0.1170(4) 0.1465(4) 0.104 Uiso 1 d R . 
Cl1 Cl 0.0658(2) 0.15618(11) 0.69177(11) 0.0763(5) Uani 1 d . . 
O11 O -0.0668(6) 0.1385(4) 0.7061(5) 0.128(2) Uani 1 d . . 
O21 O 0.0901(8) 0.2310(4) 0.6556(5) 0.128(2) Uani 1 d . . 
O31 O 0.1574(9) 0.1527(8) 0.7643(6) 0.211(6) Uani 1 d . . 
O41 O 0.1076(15) 0.0947(5) 0.6455(7) 0.214(6) Uani 1 d . . 
Cl2 Cl -0.3472(2) 0.12190(13) 0.42624(12) 0.0870(6) Uani 1 d . . 
O12A O -0.4196(26) 0.0660(14) 0.4676(14) 0.107(6) Uiso 0.337(8) d P 1 
O22A O -0.4519(43) 0.1234(26) 0.3485(24) 0.209(15) Uiso 0.337(8) d P 1 
O32A O -0.2065(19) 0.0998(12) 0.4178(11) 0.095(5) Uiso 0.337(8) d P 1 
O42A O -0.3559(37) 0.2015(18) 0.3939(20) 0.150(9) Uiso 0.337(8) d P 1 
O12B O -0.2131(31) 0.1530(20) 0.4536(16) 0.146(9) Uiso 0.337(8) d P 2 
O22B O -0.4688(22) 0.1790(14) 0.4245(13) 0.116(6) Uiso 0.337(8) d P 2 
O32B O -0.3798(22) 0.0847(12) 0.3435(11) 0.097(5) Uiso 0.337(8) d P 2 
O42B O -0.3598(28) 0.0793(14) 0.4987(14) 0.102(6) Uiso 0.337(8) d P 2 
O12C O -0.4784(25) 0.1151(17) 0.4443(14) 0.123(9) Uiso 0.33(2) d P 3 
O22C O -0.2891(32) 0.1996(17) 0.4334(18) 0.125(8) Uiso 0.33(2) d P 3 
O32C O -0.2790(23) 0.0675(12) 0.3798(13) 0.103(7) Uiso 0.33(2) d P 3 
O42C O -0.2799(44) 0.1129(24) 0.5222(23) 0.187(14) Uiso 0.33(2) d P 3 
Cl3 Cl 0.2358(2) 0.05166(13) 0.04684(11) 0.0811(5) Uani 1 d . . 
O13A O 0.3798(9) 0.0687(10) 0.0643(7) 0.102(4) Uani 0.61(2) d P 1 
O23A O 0.1654(16) 0.0534(15) 0.1082(10) 0.179(9) Uani 0.61(2) d P 1 
O33A O 0.2322(16) -0.0409(7) 0.0295(9) 0.156(6) Uani 0.61(2) d P 1 
O34A O 0.1761(14) 0.0822(11) -0.0309(10) 0.150(6) Uani 0.61(2) d P 1 
O13B O 0.1949(32) 0.0086(18) 0.1008(20) 0.150(10) Uiso 0.39(2) d P 2 
O23B O 0.2171(25) 0.1437(15) 0.0690(14) 0.152(10) Uiso 0.39(2) d P 2 
O33B O 0.1474(27) 0.0430(15) -0.0300(15) 0.121(8) Uiso 0.39(2) d P 2 
O43B O 0.3711(22) 0.0331(13) 0.0390(13) 0.102(7) Uiso 0.39(2) d P 2 
 
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 0.0291(3) 0.0445(4) 0.0351(4) -0.0038(2) 0.0060(2) -0.0011(2) 
N1 0.041(2) 0.052(2) 0.064(3) -0.008(2) 0.006(2) -0.002(2) 
N2 0.053(2) 0.082(3) 0.035(2) -0.001(2) 0.004(2) -0.011(2) 
N3 0.044(2) 0.051(2) 0.085(3) -0.010(2) 0.010(2) 0.005(2) 
N4 0.069(3) 0.084(3) 0.041(2) -0.009(2) 0.017(2) -0.030(2) 
N5 0.034(2) 0.050(2) 0.042(2) -0.004(2) 0.0088(15) -0.004(2) 
O1 0.034(2) 0.076(2) 0.068(2) -0.014(2) 0.008(2) -0.009(2) 
O2 0.075(3) 0.215(8) 0.084(3) -0.040(4) 0.009(3) -0.063(4) 
O3 0.106(5) 0.199(9) 0.212(9) -0.091(7) 0.049(6) 0.002(5) 
C1 0.087(5) 0.093(5) 0.073(4) -0.037(4) 0.002(4) 0.016(4) 
C2 0.088(5) 0.108(5) 0.054(3) -0.024(3) 0.017(3) -0.016(4) 
C3 0.099(5) 0.131(7) 0.055(4) 0.035(4) -0.025(4) -0.018(5) 
C4 0.162(10) 0.093(6) 0.105(7) 0.047(5) -0.020(7) 0.009(6) 
C5 0.074(5) 0.065(4) 0.178(10) 0.000(5) -0.034(6) 0.019(4) 
C6 0.053(3) 0.047(3) 0.073(3) -0.013(2) 0.019(2) -0.006(2) 
C7 0.044(2) 0.054(3) 0.044(2) -0.012(2) 0.009(2) -0.012(2) 
C8 0.059(3) 0.079(4) 0.039(2) -0.010(2) 0.008(2) -0.020(3) 
C11 0.069(4) 0.048(3) 0.156(7) 0.012(4) 0.032(4) -0.006(3) 
C12 0.056(3) 0.078(4) 0.073(4) -0.021(3) 0.009(3) -0.026(3) 
Cl1 0.0607(9) 0.0826(10) 0.0862(11) 0.0037(8) 0.0154(8) -0.0214(7) 
O11 0.061(3) 0.122(5) 0.205(7) 0.028(5) 0.030(4) -0.007(3) 
O21 0.146(6) 0.090(4) 0.161(6) 0.023(4) 0.061(5) -0.021(4) 
O31 0.119(6) 0.323(14) 0.161(8) 0.078(9) -0.048(5) -0.092(8) 
O41 0.366(15) 0.101(5) 0.237(10) -0.014(6) 0.217(11) -0.042(7) 
Cl2 0.0720(10) 0.1112(14) 0.0882(12) 0.0224(10) 0.0421(9) 0.0056(9) 
Cl3 0.0531(8) 0.1172(14) 0.0762(10) 0.0081(9) 0.0207(7) 0.0139(8) 
O13A 0.048(4) 0.145(10) 0.116(8) -0.013(7) 0.022(5) -0.013(5) 
O23A 0.134(11) 0.271(22) 0.165(12) -0.104(13) 0.116(10) -0.065(12) 
O33A 0.183(13) 0.085(7) 0.187(14) -0.026(7) 0.000(10) 0.007(8) 
O34A 0.098(8) 0.141(12) 0.188(14) 0.082(11) -0.032(8) 0.016(8) 
 
_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 1.927(3) . ? 
Co1 N5 1.935(4) . ? 
Co1 N1 1.961(4) . ? 
Co1 N2 1.962(4) . ? 
Co1 N4 1.980(4) . ? 
Co1 N3 1.981(4) . ? 
N1 C11 1.486(7) . ? 
N1 C1 1.492(8) . ? 
N2 C3 1.485(9) . ? 
N2 C2 1.486(9) . ? 
N3 C6 1.481(7) . ? 
N3 C5 1.483(10) . ? 
N4 C9A 1.409(15) . ? 
N4 C8 1.490(6) . ? 
N4 C9B 1.609(10) . ? 
N5 C7 1.492(6) . ? 
C1 C2 1.423(10) . ? 
C3 C4 1.507(14) . ? 
C4 C5 1.455(14) . ? 
C6 C7 1.522(7) . ? 
C7 C8 1.508(7) . ? 
C7 C12 1.532(7) . ? 
C9A C10A 1.56(2) . ? 
C10A C11 1.70(2) . ? 
C9B C10B 1.521(12) . ? 
C10B C11 1.392(11) . ? 
Cl1 O31 1.358(8) . ? 
Cl1 O11 1.369(6) . ? 
Cl1 O41 1.370(8) . ? 
Cl1 O21 1.401(6) . ? 
Cl2 O12C 1.35(2) . ? 
Cl2 O12B 1.38(3) . ? 
Cl2 O22C 1.38(3) . ? 
Cl2 O12A 1.40(2) . ? 
Cl2 O42A 1.40(3) . ? 
Cl2 O32C 1.42(2) . ? 
Cl2 O42B 1.42(2) . ? 
Cl2 O32A 1.43(2) . ? 
Cl2 O32B 1.49(2) . ? 
Cl2 O22A 1.49(4) . ? 
Cl2 O22B 1.49(2) . ? 
Cl2 O42C 1.62(4) . ? 
O22A O42A 1.67(5) . ? 
Cl3 O13B 1.26(3) . ? 
Cl3 O23A 1.326(10) . ? 
Cl3 O43B 1.36(2) . ? 
Cl3 O13A 1.387(9) . ? 
Cl3 O33B 1.41(3) . ? 
Cl3 O34A 1.408(12) . ? 
Cl3 O33A 1.539(11) . ? 
Cl3 O23B 1.57(2) . ? 
 
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 N5 172.6(2) . . ? 
O1 Co1 N1 92.7(2) . . ? 
N5 Co1 N1 92.8(2) . . ? 
O1 Co1 N2 92.3(2) . . ? 
N5 Co1 N2 93.0(2) . . ? 
N1 Co1 N2 85.7(2) . . ? 
O1 Co1 N4 91.3(2) . . ? 
N5 Co1 N4 83.6(2) . . ? 
N1 Co1 N4 92.4(2) . . ? 
N2 Co1 N4 176.1(2) . . ? 
O1 Co1 N3 89.4(2) . . ? 
N5 Co1 N3 85.0(2) . . ? 
N1 Co1 N3 177.3(2) . . ? 
N2 Co1 N3 95.9(2) . . ? 
N4 Co1 N3 85.9(2) . . ? 
C11 N1 C1 115.2(5) . . ? 
C11 N1 Co1 116.6(4) . . ? 
C1 N1 Co1 109.5(4) . . ? 
C3 N2 C2 111.9(5) . . ? 
C3 N2 Co1 117.2(5) . . ? 
C2 N2 Co1 107.1(4) . . ? 
C6 N3 C5 113.3(5) . . ? 
C6 N3 Co1 108.0(3) . . ? 
C5 N3 Co1 120.2(5) . . ? 
C9A N4 C8 123.8(8) . . ? 
C8 N4 C9B 107.3(5) . . ? 
C9A N4 Co1 125.3(8) . . ? 
C8 N4 Co1 108.4(3) . . ? 
C9B N4 Co1 113.3(4) . . ? 
C7 N5 Co1 101.8(3) . . ? 
C2 C1 N1 111.1(5) . . ? 
C1 C2 N2 109.5(5) . . ? 
N2 C3 C4 109.7(6) . . ? 
C5 C4 C3 113.7(8) . . ? 
C4 C5 N3 113.0(7) . . ? 
N3 C6 C7 108.8(4) . . ? 
N5 C7 C8 104.9(4) . . ? 
N5 C7 C6 102.9(4) . . ? 
C8 C7 C6 113.1(4) . . ? 
N5 C7 C12 112.2(4) . . ? 
C8 C7 C12 111.8(4) . . ? 
C6 C7 C12 111.4(5) . . ? 
N4 C8 C7 109.8(4) . . ? 
N4 C9A C10A 101.1(13) . . ? 
C9A C10A C11 118.4(13) . . ? 
C10B C9B N4 109.5(7) . . ? 
C11 C10B C9B 111.6(8) . . ? 
C10B C11 N1 119.1(6) . . ? 
N1 C11 C10A 99.9(8) . . ? 
O31 Cl1 O11 107.9(6) . . ? 
O31 Cl1 O41 105.1(9) . . ? 
O11 Cl1 O41 108.8(6) . . ? 
O31 Cl1 O21 106.6(6) . . ? 
O11 Cl1 O21 119.5(4) . . ? 
O41 Cl1 O21 108.0(5) . . ? 
O12C Cl2 O22C 115.7(16) . . ? 
O12A Cl2 O42A 142.3(15) . . ? 
O12C Cl2 O32C 127.8(14) . . ? 
O22C Cl2 O32C 113.8(14) . . ? 
O12B Cl2 O42B 96.9(16) . . ? 
O12A Cl2 O32A 116.5(12) . . ? 
O42A Cl2 O32A 100.8(15) . . ? 
O12B Cl2 O32B 118.8(14) . . ? 
O42B Cl2 O32B 123.5(13) . . ? 
O12A Cl2 O22A 97.0(19) . . ? 
O42A Cl2 O22A 70.6(20) . . ? 
O32A Cl2 O22A 114.7(17) . . ? 
O12B Cl2 O22B 117.1(16) . . ? 
O42B Cl2 O22B 97.7(12) . . ? 
O32B Cl2 O22B 102.0(11) . . ? 
O12C Cl2 O42C 89.5(17) . . ? 
O22C Cl2 O42C 85.2(20) . . ? 
O32C Cl2 O42C 110.1(16) . . ? 
Cl2 O22A O42A 52.4(17) . . ? 
Cl2 O42A O22A 57.0(18) . . ? 
O13B Cl3 O43B 111.9(16) . . ? 
O23A Cl3 O13A 117.7(9) . . ? 
O13B Cl3 O33B 112.3(18) . . ? 
O43B Cl3 O33B 108.4(13) . . ? 
O23A Cl3 O34A 121.5(12) . . ? 
O13A Cl3 O34A 110.0(8) . . ? 
O23A Cl3 O33A 99.7(12) . . ? 
O13A Cl3 O33A 102.9(8) . . ? 
O34A Cl3 O33A 100.6(10) . . ? 
O13B Cl3 O23B 107.6(16) . . ? 
O43B Cl3 O23B 112.9(12) . . ? 
O33B Cl3 O23B 103.6(13) . . ? 
 
_refine_diff_density_max    1.500 
_refine_diff_density_min   -0.609 
_refine_diff_density_rms    0.101 

#=END