# Supplementary Material (ESI) for Chemical Communications

# This journal is © The Royal Society of Chemistry 2001





data_01058 



_database_code_CSD	172183



_journal_coden_Cambridge      182



_publ_requested_journal       'Chemical Communications'



loop_

_publ_author_name

'DeGreeff, Angela D.'

'McNeill, Kristopher'

'Rich, Autumn E.'



_publ_contact_author_name     	'Prof Kristopher McNeill'  

_publ_contact_author_address 

;

Prof Kristopher McNeill

Department of Chemistry

University of Minnesota

207 Pleasant St. SE

Minneapolis

MN

55455

UNITED STATES OF AMERICA

;



_publ_contact_author_email       'MCNEILL@CHEM.UMN.EDU'



_publ_section_title

;

Synthesis of (chlorovinyl)cobaloxime complexes, model complexes of

proposed intermediates in the B12-catalyzed dehalogenation of chlorinated

ethylenes

;

_audit_creation_method            SHELXL-97 

_chemical_name_systematic 

; 

? 

; 

_chemical_name_common             01058 

_chemical_formula_moiety          'C15 H21 Cl Co N5 O4' 

_chemical_formula_sum             'C15 H21 Cl Co N5 O4' 

_chemical_formula_weight          429.75 



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' 

'Cl'  'Cl'   0.1484   0.1585 

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

'Co'  'Co'   0.3494   0.9721 

'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 



_symmetry_cell_setting            Orthorhombic 

_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 



loop_ 

_symmetry_equiv_pos_as_xyz 

'x, y, z' 

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

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

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



_cell_length_a                    9.630(2) 

_cell_length_b                    12.377(2) 

_cell_length_c                    15.402(3) 

_cell_angle_alpha                 90.00 

_cell_angle_beta                  90.00 

_cell_angle_gamma                 90.00 

_cell_volume                      1835.8(6) 

_cell_formula_units_Z             4 

_cell_measurement_temperature     173(2) 

_cell_measurement_reflns_used     1849 

_cell_measurement_theta_min       2.11 

_cell_measurement_theta_max       25.05 



_exptl_crystal_description        block 

_exptl_crystal_colour             yellow 

_exptl_crystal_size_max           0.23 

_exptl_crystal_size_mid           0.20 

_exptl_crystal_size_min           0.15 

_exptl_crystal_density_meas       ? 

_exptl_crystal_density_diffrn     1.555 

_exptl_crystal_density_method     'not measured' 

_exptl_crystal_F_000              888 

_exptl_absorpt_coefficient_mu     1.112 

_exptl_absorpt_correction_type    multiscan 

_exptl_absorpt_correction_T_min   0.7841 

_exptl_absorpt_correction_T_max   0.8510 

_exptl_absorpt_process_details    'SADABS 2.03 (Sheldrick, 2000)' 



_exptl_special_details 

; 

? 

; 



_diffrn_ambient_temperature       173(2) 

_diffrn_radiation_wavelength      0.71073 

_diffrn_radiation_type            MoK\a 

_diffrn_radiation_source          'fine-focus sealed tube' 

_diffrn_radiation_monochromator   graphite 

_diffrn_measurement_device_type   'CCD area detector' 

_diffrn_measurement_method        'phi and omega scans' 

_diffrn_detector_area_resol_mean  ? 

_diffrn_standards_number          ? 

_diffrn_standards_interval_count  ? 

_diffrn_standards_interval_time   ? 

_diffrn_standards_decay_%         ? 

_diffrn_reflns_number             9319 

_diffrn_reflns_av_R_equivalents   0.037 

_diffrn_reflns_av_sigmaI/netI     0.0384 

_diffrn_reflns_limit_h_min        -11 

_diffrn_reflns_limit_h_max        11 

_diffrn_reflns_limit_k_min        0 

_diffrn_reflns_limit_k_max        14 

_diffrn_reflns_limit_l_min        0 

_diffrn_reflns_limit_l_max        18 

_diffrn_reflns_theta_min          2.11 

_diffrn_reflns_theta_max          25.05 

_reflns_number_total              3259 

_reflns_number_gt                 2914 

_reflns_threshold_expression      >2sigma(I) 



_computing_data_collection        'Bruker SMART' 

_computing_cell_refinement        'Bruker SMART' 

_computing_data_reduction         'Bruker SAINT' 

_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 

_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 

_computing_molecular_graphics     'Bruker SHELXTL' 

_computing_publication_material   'Bruker SHELXTL' 



_refine_special_details 

; 

Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 

goodness of fit S are based on F^2^, conventional R-factors R are based 

on F, with F set to zero for negative F^2^. The threshold expression of 

F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 

not relevant to the choice of reflections for refinement.  R-factors based 

on F^2^ are statistically about twice as large as those based on F, and R- 

factors based on ALL data will be even larger. 

; 



_refine_ls_structure_factor_coef  Fsqd 

_refine_ls_matrix_type            full 

_refine_ls_weighting_scheme       calc 

_refine_ls_weighting_details 

'calc w=1/[\s^2^(Fo^2^)+(0.0649P)^2^] where P=(Fo^2^+2Fc^2^)/3' 

_atom_sites_solution_primary      'direct methods' 

_atom_sites_solution_secondary    'difference Fourier synthesis' 

_atom_sites_solution_hydrogens    'placed geometrically' 

_refine_ls_hydrogen_treatment     'riding model' 

_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) 

_refine_ls_number_reflns          3259 

_refine_ls_number_parameters      247 

_refine_ls_number_restraints      0 

_refine_ls_R_factor_all           0.0397 

_refine_ls_R_factor_gt            0.0344 

_refine_ls_wR_factor_ref          0.0935 

_refine_ls_wR_factor_gt           0.0893 

_refine_ls_goodness_of_fit_ref    1.020 

_refine_ls_restrained_S_all       1.020 

_refine_ls_shift/su_max           0.001 

_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 0.74929(4) 0.86874(2) 0.245610(19) 0.02174(12) Uani 1 1 d . B . 

Cl1 Cl 0.74627(13) 0.55778(6) 0.40508(5) 0.0591(3) Uani 1 1 d . . . 

C1 C 0.7354(5) 0.7495(2) 0.32604(19) 0.0416(9) Uani 1 1 d . . . 

H1A H 0.7372 0.7723 0.3849 0.050 Uiso 1 1 calc R A 1 

C2 C 0.725(6) 0.6539(9) 0.3188(9) 0.051(8) Uani 0.46(6) 1 d P B 1 

C2' C 0.800(3) 0.6634(12) 0.3318(11) 0.040(5) Uani 0.54(6) 1 d P B 2 

N11 N 0.9423(2) 0.87457(17) 0.26450(16) 0.0283(6) Uani 1 1 d . . . 

C12 C 0.9848(3) 0.9362(2) 0.3262(2) 0.0278(6) Uani 1 1 d . B . 

C13 C 0.8719(3) 0.9877(2) 0.3739(2) 0.0273(7) Uani 1 1 d . . . 

N14 N 0.7488(3) 0.96232(15) 0.34267(13) 0.0243(4) Uani 1 1 d . B . 

O15 O 1.0354(2) 0.81997(17) 0.21489(15) 0.0369(5) Uani 1 1 d . B . 

H15 H 0.9934 0.7876 0.1748 0.055 Uiso 1 1 calc R . . 

O16 O 0.6332(2) 0.99994(16) 0.37772(14) 0.0318(5) Uani 1 1 d . . . 

C17 C 1.1344(3) 0.9538(3) 0.3485(2) 0.0415(8) Uani 1 1 d . . . 

H17A H 1.1930 0.9119 0.3088 0.062 Uiso 1 1 calc R B . 

H17B H 1.1514 0.9304 0.4084 0.062 Uiso 1 1 calc R . . 

H17C H 1.1568 1.0308 0.3430 0.062 Uiso 1 1 calc R . . 

C18 C 0.8923(3) 1.0594(2) 0.45049(19) 0.0354(7) Uani 1 1 d . B . 

H18A H 0.8018 1.0844 0.4715 0.053 Uiso 1 1 calc R . . 

H18B H 0.9489 1.1218 0.4337 0.053 Uiso 1 1 calc R . . 

H18C H 0.9395 1.0192 0.4967 0.053 Uiso 1 1 calc R . . 

N21 N 0.7484(3) 0.77393(16) 0.14947(13) 0.0252(4) Uani 1 1 d . . . 

C22 C 0.6273(3) 0.7453(2) 0.11898(19) 0.0246(6) Uani 1 1 d . B . 

C23 C 0.5121(3) 0.7962(2) 0.1673(2) 0.0278(6) Uani 1 1 d . . . 

N24 N 0.5557(2) 0.85702(18) 0.23046(16) 0.0277(6) Uani 1 1 d . B . 

O25 O 0.8656(2) 0.73574(16) 0.11435(14) 0.0338(5) Uani 1 1 d . B . 

O26 O 0.4632(2) 0.90675(16) 0.28315(15) 0.0355(5) Uani 1 1 d . . . 

H26 H 0.5056 0.9367 0.3243 0.053 Uiso 1 1 calc R B . 

C27 C 0.6064(3) 0.6678(2) 0.04655(19) 0.0301(6) Uani 1 1 d . . . 

H27A H 0.6969 0.6447 0.0241 0.045 Uiso 1 1 calc R B . 

H27B H 0.5536 0.7029 0.0001 0.045 Uiso 1 1 calc R . . 

H27C H 0.5550 0.6048 0.0677 0.045 Uiso 1 1 calc R . . 

C28 C 0.3636(3) 0.7763(3) 0.1462(2) 0.0381(7) Uani 1 1 d . B . 

H28A H 0.3047 0.8175 0.1862 0.057 Uiso 1 1 calc R . . 

H28B H 0.3433 0.6991 0.1521 0.057 Uiso 1 1 calc R . . 

H28C H 0.3449 0.7992 0.0864 0.057 Uiso 1 1 calc R . . 

N31 N 0.7598(3) 1.00049(17) 0.16625(13) 0.0273(5) Uani 1 1 d . . . 

C32 C 0.6593(4) 1.0762(3) 0.1684(2) 0.0419(8) Uani 1 1 d . B . 

H32A H 0.5809 1.0648 0.2048 0.050 Uiso 1 1 calc R . . 

C33 C 0.6661(5) 1.1695(3) 0.1201(2) 0.0619(11) Uani 1 1 d . . . 

H33A H 0.5948 1.2222 0.1244 0.074 Uiso 1 1 calc R B . 

C34 C 0.7761(5) 1.1854(3) 0.0659(2) 0.0591(12) Uani 1 1 d . B . 

H34A H 0.7814 1.2487 0.0312 0.071 Uiso 1 1 calc R . . 

C35 C 0.8800(4) 1.1082(3) 0.0621(2) 0.0471(9) Uani 1 1 d . . . 

H35A H 0.9581 1.1175 0.0251 0.056 Uiso 1 1 calc R B . 

C36 C 0.8669(4) 1.0170(3) 0.1135(2) 0.0359(7) Uani 1 1 d . B . 

H36A H 0.9378 0.9638 0.1110 0.043 Uiso 1 1 calc R . . 



loop_ 

_atom_site_aniso_label 

_atom_site_aniso_U_11 

_atom_site_aniso_U_22 

_atom_site_aniso_U_33 

_atom_site_aniso_U_23 

_atom_site_aniso_U_13 

_atom_site_aniso_U_12 

Co1 0.02049(19) 0.02062(19) 0.0241(2) -0.00179(12) 0.00185(17) 0.00040(14) 

Cl1 0.0948(7) 0.0337(4) 0.0488(5) 0.0149(3) 0.0091(6) 0.0093(6) 

C1 0.066(3) 0.0300(16) 0.0284(15) 0.0000(11) -0.004(2) -0.0055(19) 

C2 0.08(2) 0.039(5) 0.031(5) 0.011(4) -0.001(7) 0.004(6) 

C2' 0.039(11) 0.045(5) 0.036(4) 0.013(4) 0.004(5) 0.018(5) 

N11 0.0253(13) 0.0258(11) 0.0339(14) -0.0007(11) 0.0049(11) 0.0011(9) 

C12 0.0280(15) 0.0233(13) 0.0321(16) 0.0019(12) -0.0037(12) -0.0035(12) 

C13 0.0343(17) 0.0228(14) 0.0249(15) 0.0012(13) -0.0007(14) -0.0026(13) 

N14 0.0241(10) 0.0231(10) 0.0257(10) 0.0009(8) 0.0033(13) 0.0003(13) 

O15 0.0269(10) 0.0388(11) 0.0450(13) -0.0151(10) 0.0031(10) 0.0054(9) 

O16 0.0302(12) 0.0322(12) 0.0331(12) -0.0058(10) 0.0064(10) 0.0020(9) 

C17 0.0284(16) 0.0407(18) 0.055(2) -0.0054(16) -0.0081(16) -0.0008(14) 

C18 0.0435(18) 0.0310(16) 0.0317(17) -0.0043(13) 0.0009(14) -0.0075(14) 

N21 0.0247(11) 0.0217(9) 0.0293(11) -0.0001(8) 0.0015(14) 0.0001(13) 

C22 0.0289(16) 0.0187(13) 0.0262(16) 0.0014(12) -0.0004(14) -0.0041(12) 

C23 0.0244(15) 0.0237(13) 0.0353(16) -0.0011(12) -0.0017(12) -0.0012(11) 

N24 0.0257(13) 0.0243(11) 0.0331(14) -0.0035(11) 0.0056(11) 0.0012(10) 

O25 0.0301(12) 0.0344(12) 0.0371(12) -0.0101(11) 0.0092(11) 0.0012(10) 

O26 0.0247(10) 0.0377(11) 0.0442(13) -0.0149(10) 0.0070(10) 0.0016(9) 

C27 0.0332(16) 0.0302(15) 0.0268(15) -0.0053(12) -0.0007(12) -0.0038(13) 

C28 0.0259(16) 0.0370(17) 0.051(2) -0.0051(15) -0.0072(15) -0.0004(13) 

N31 0.0315(13) 0.0259(10) 0.0246(10) -0.0022(8) 0.0013(14) -0.0021(13) 

C32 0.054(2) 0.0344(17) 0.0376(18) 0.0028(15) 0.0040(16) 0.0129(15) 

C33 0.102(3) 0.0358(18) 0.048(2) 0.0085(18) 0.007(2) 0.026(2) 

C34 0.109(4) 0.0274(16) 0.0408(19) 0.0069(14) 0.008(2) -0.009(2) 

C35 0.069(2) 0.0372(19) 0.0354(18) 0.0065(15) 0.0093(17) -0.0127(18) 

C36 0.0417(18) 0.0324(16) 0.0337(17) 0.0004(14) 0.0039(15) -0.0031(14) 



_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 N11 1.883(2) . ? 

Co1 N24 1.885(2) . ? 

Co1 N21 1.889(2) . ? 

Co1 N14 1.891(2) . ? 

Co1 C1 1.931(3) . ? 

Co1 N31 2.040(2) . ? 

Cl1 C2 1.795(16) . ? 

Cl1 C2' 1.802(13) . ? 

C1 C2 1.192(13) . ? 

C1 C2' 1.236(11) . ? 

N11 C12 1.285(4) . ? 

N11 O15 1.358(3) . ? 

C12 C13 1.459(4) . ? 

C12 C17 1.498(4) . ? 

C13 N14 1.318(4) . ? 

C13 C18 1.488(4) . ? 

N14 O16 1.322(3) . ? 

N21 C22 1.306(4) . ? 

N21 O25 1.337(4) . ? 

C22 C23 1.477(4) . ? 

C22 C27 1.485(4) . ? 

C23 N24 1.300(4) . ? 

C23 C28 1.487(4) . ? 

N24 O26 1.353(3) . ? 

N31 C36 1.329(4) . ? 

N31 C32 1.348(4) . ? 

C32 C33 1.375(5) . ? 

C33 C34 1.362(6) . ? 

C34 C35 1.385(5) . ? 

C35 C36 1.385(4) . ? 



loop_ 

_geom_angle_atom_site_label_1 

_geom_angle_atom_site_label_2 

_geom_angle_atom_site_label_3 

_geom_angle 

_geom_angle_site_symmetry_1 

_geom_angle_site_symmetry_3 

_geom_angle_publ_flag 

N11 Co1 N24 177.16(10) . . ? 

N11 Co1 N21 98.59(13) . . ? 

N24 Co1 N21 81.42(13) . . ? 

N11 Co1 N14 81.77(12) . . ? 

N24 Co1 N14 98.19(12) . . ? 

N21 Co1 N14 179.25(12) . . ? 

N11 Co1 C1 89.91(17) . . ? 

N24 Co1 C1 87.26(17) . . ? 

N21 Co1 C1 91.60(11) . . ? 

N14 Co1 C1 87.75(10) . . ? 

N11 Co1 N31 90.75(12) . . ? 

N24 Co1 N31 92.09(12) . . ? 

N21 Co1 N31 91.55(8) . . ? 

N14 Co1 N31 89.10(9) . . ? 

C1 Co1 N31 176.65(13) . . ? 

C2 Cl1 C2' 24.2(8) . . ? 

C2 C1 C2' 36.2(12) . . ? 

C2 C1 Co1 134.8(7) . . ? 

C2' C1 Co1 132.1(6) . . ? 

C1 C2 Cl1 125.4(16) . . ? 

C1 C2' Cl1 121.8(12) . . ? 

C12 N11 O15 120.1(2) . . ? 

C12 N11 Co1 116.8(2) . . ? 

O15 N11 Co1 123.07(18) . . ? 

N11 C12 C13 113.3(2) . . ? 

N11 C12 C17 124.2(3) . . ? 

C13 C12 C17 122.5(3) . . ? 

N14 C13 C12 112.4(3) . . ? 

N14 C13 C18 123.4(3) . . ? 

C12 C13 C18 124.2(3) . . ? 

C13 N14 O16 121.6(2) . . ? 

C13 N14 Co1 115.6(2) . . ? 

O16 N14 Co1 122.7(2) . . ? 

C22 N21 O25 120.8(2) . . ? 

C22 N21 Co1 117.0(2) . . ? 

O25 N21 Co1 122.2(2) . . ? 

N21 C22 C23 112.0(2) . . ? 

N21 C22 C27 124.5(3) . . ? 

C23 C22 C27 123.5(3) . . ? 

N24 C23 C22 112.4(2) . . ? 

N24 C23 C28 124.7(3) . . ? 

C22 C23 C28 122.8(3) . . ? 

C23 N24 O26 120.0(2) . . ? 

C23 N24 Co1 117.17(19) . . ? 

O26 N24 Co1 122.82(19) . . ? 

C36 N31 C32 117.7(3) . . ? 

C36 N31 Co1 121.9(2) . . ? 

C32 N31 Co1 120.4(2) . . ? 

N31 C32 C33 122.4(3) . . ? 

C34 C33 C32 119.3(3) . . ? 

C33 C34 C35 119.3(3) . . ? 

C36 C35 C34 118.1(3) . . ? 

N31 C36 C35 123.1(3) . . ? 



loop_ 

_geom_torsion_atom_site_label_1 

_geom_torsion_atom_site_label_2 

_geom_torsion_atom_site_label_3 

_geom_torsion_atom_site_label_4 

_geom_torsion 

_geom_torsion_site_symmetry_1 

_geom_torsion_site_symmetry_2 

_geom_torsion_site_symmetry_3 

_geom_torsion_site_symmetry_4 

_geom_torsion_publ_flag 

N11 Co1 C1 C2 -101(4) . . . . ? 

N24 Co1 C1 C2 79(4) . . . . ? 

N21 Co1 C1 C2 -2(4) . . . . ? 

N14 Co1 C1 C2 177(4) . . . . ? 

N31 Co1 C1 C2 158(5) . . . . ? 

N11 Co1 C1 C2' -51(2) . . . . ? 

N24 Co1 C1 C2' 129(2) . . . . ? 

N21 Co1 C1 C2' 48(2) . . . . ? 

N14 Co1 C1 C2' -132(2) . . . . ? 

N31 Co1 C1 C2' -152(4) . . . . ? 

C2' C1 C2 Cl1 64(3) . . . . ? 

Co1 C1 C2 Cl1 167.7(13) . . . . ? 

C2' Cl1 C2 C1 -62(3) . . . . ? 

C2 C1 C2' Cl1 -58.8(17) . . . . ? 

Co1 C1 C2' Cl1 -170.7(8) . . . . ? 

C2 Cl1 C2' C1 54.8(15) . . . . ? 

N24 Co1 N11 C12 -92(2) . . . . ? 

N21 Co1 N11 C12 178.3(2) . . . . ? 

N14 Co1 N11 C12 -2.4(2) . . . . ? 

C1 Co1 N11 C12 -90.1(2) . . . . ? 

N31 Co1 N11 C12 86.6(2) . . . . ? 

N24 Co1 N11 O15 90(2) . . . . ? 

N21 Co1 N11 O15 0.3(2) . . . . ? 

N14 Co1 N11 O15 179.6(2) . . . . ? 

C1 Co1 N11 O15 91.9(2) . . . . ? 

N31 Co1 N11 O15 -91.4(2) . . . . ? 

O15 N11 C12 C13 -179.2(2) . . . . ? 

Co1 N11 C12 C13 2.7(3) . . . . ? 

O15 N11 C12 C17 0.3(4) . . . . ? 

Co1 N11 C12 C17 -177.8(2) . . . . ? 

N11 C12 C13 N14 -1.4(4) . . . . ? 

C17 C12 C13 N14 179.1(3) . . . . ? 

N11 C12 C13 C18 177.5(3) . . . . ? 

C17 C12 C13 C18 -2.0(4) . . . . ? 

C12 C13 N14 O16 179.2(2) . . . . ? 

C18 C13 N14 O16 0.3(4) . . . . ? 

C12 C13 N14 Co1 -0.5(3) . . . . ? 

C18 C13 N14 Co1 -179.4(2) . . . . ? 

N11 Co1 N14 C13 1.49(19) . . . . ? 

N24 Co1 N14 C13 178.63(19) . . . . ? 

N21 Co1 N14 C13 120(12) . . . . ? 

C1 Co1 N14 C13 91.7(2) . . . . ? 

N31 Co1 N14 C13 -89.4(2) . . . . ? 

N11 Co1 N14 O16 -178.2(2) . . . . ? 

N24 Co1 N14 O16 -1.1(2) . . . . ? 

N21 Co1 N14 O16 -60(12) . . . . ? 

C1 Co1 N14 O16 -88.0(2) . . . . ? 

N31 Co1 N14 O16 90.9(2) . . . . ? 

N11 Co1 N21 C22 176.87(19) . . . . ? 

N24 Co1 N21 C22 -0.26(19) . . . . ? 

N14 Co1 N21 C22 58(12) . . . . ? 

C1 Co1 N21 C22 86.7(2) . . . . ? 

N31 Co1 N21 C22 -92.1(2) . . . . ? 

N11 Co1 N21 O25 -2.1(2) . . . . ? 

N24 Co1 N21 O25 -179.2(2) . . . . ? 

N14 Co1 N21 O25 -120(12) . . . . ? 

C1 Co1 N21 O25 -92.2(2) . . . . ? 

N31 Co1 N21 O25 88.9(2) . . . . ? 

O25 N21 C22 C23 179.7(2) . . . . ? 

Co1 N21 C22 C23 0.8(3) . . . . ? 

O25 N21 C22 C27 1.8(4) . . . . ? 

Co1 N21 C22 C27 -177.1(2) . . . . ? 

N21 C22 C23 N24 -1.1(3) . . . . ? 

C27 C22 C23 N24 176.9(2) . . . . ? 

N21 C22 C23 C28 -179.4(3) . . . . ? 

C27 C22 C23 C28 -1.5(4) . . . . ? 

C22 C23 N24 O26 -177.7(2) . . . . ? 

C28 C23 N24 O26 0.6(4) . . . . ? 

C22 C23 N24 Co1 0.9(3) . . . . ? 

C28 C23 N24 Co1 179.2(2) . . . . ? 

N11 Co1 N24 C23 -91(2) . . . . ? 

N21 Co1 N24 C23 -0.4(2) . . . . ? 

N14 Co1 N24 C23 -179.7(2) . . . . ? 

C1 Co1 N24 C23 -92.4(2) . . . . ? 

N31 Co1 N24 C23 90.9(2) . . . . ? 

N11 Co1 N24 O26 88(2) . . . . ? 

N21 Co1 N24 O26 178.2(2) . . . . ? 

N14 Co1 N24 O26 -1.2(2) . . . . ? 

C1 Co1 N24 O26 86.1(2) . . . . ? 

N31 Co1 N24 O26 -90.6(2) . . . . ? 

N11 Co1 N31 C36 36.3(2) . . . . ? 

N24 Co1 N31 C36 -143.8(2) . . . . ? 

N21 Co1 N31 C36 -62.3(2) . . . . ? 

N14 Co1 N31 C36 118.0(3) . . . . ? 

C1 Co1 N31 C36 138(3) . . . . ? 

N11 Co1 N31 C32 -141.1(2) . . . . ? 

N24 Co1 N31 C32 38.8(2) . . . . ? 

N21 Co1 N31 C32 120.3(3) . . . . ? 

N14 Co1 N31 C32 -59.4(2) . . . . ? 

C1 Co1 N31 C32 -40(4) . . . . ? 

C36 N31 C32 C33 -1.5(5) . . . . ? 

Co1 N31 C32 C33 176.0(3) . . . . ? 

N31 C32 C33 C34 1.8(6) . . . . ? 

C32 C33 C34 C35 -1.2(6) . . . . ? 

C33 C34 C35 C36 0.4(5) . . . . ? 

C32 N31 C36 C35 0.6(5) . . . . ? 

Co1 N31 C36 C35 -176.8(2) . . . . ? 

C34 C35 C36 N31 -0.1(5) . . . . ? 



loop_ 

_geom_hbond_atom_site_label_D 

_geom_hbond_atom_site_label_H 

_geom_hbond_atom_site_label_A 

_geom_hbond_distance_DH 

_geom_hbond_distance_HA 

_geom_hbond_distance_DA 

_geom_hbond_angle_DHA 

_geom_hbond_site_symmetry_A 

O26 H26 O16  0.84 1.67 2.477(3) 159.1 . 

O15 H15 O25  0.84 1.67 2.482(3) 161.3 . 



_diffrn_measured_fraction_theta_max    0.997 

_diffrn_reflns_theta_full              25.05 

_diffrn_measured_fraction_theta_full   0.997 

_refine_diff_density_max    0.437 

_refine_diff_density_min   -0.435 

_refine_diff_density_rms    0.071