# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_09mz101_0m
_database_code_depnum_ccdc_archive 'CCDC 1454802'
_audit_update_record             
;
2016-02-19 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H30 Co2 N4 O9, C5 H5 N'
_chemical_formula_sum            'C35 H35 Co2 N5 O9'
_chemical_formula_weight         787.54

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.8480(5)
_cell_length_b                   10.8480(5)
_cell_length_c                   29.771(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3503.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3234
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      30.29

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.009
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'Apex2 v2008.2-4 (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22289
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.998
_diffrn_reflns_theta_max         31.098
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5432
_reflns_number_gt                4732
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.676
_reflns_Friedel_fraction_max     0.940
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Apex2 v2008.2-4 (Bruker, 2008)'
_computing_cell_refinement       'SAINT V7.53A (Bruker, 2008)'
_computing_data_reduction        'SAINT V7.53A (Bruker, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2014/7 (Sheldrick, 2014), 
SHELXLE Rev758 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
A pyridine molecule is disordered around a two fold axis. It was 
constrained to resemble an ideal hexagon with C-C and C-N bonds of 
1.39 Angstroms. The Uij components of the ADPs of disordered atoms 
were restrained to be similar if closer than 1.7 Angstrom. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²+1.4300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1623 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.004(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5432
_refine_ls_number_parameters     249
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.086
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1302(3) 0.8744(3) 0.57581(9) 0.0215(5) Uani 1 1 d . . . . .
C2 C 0.1445(3) 0.7809(3) 0.61253(10) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.0755 0.7740 0.6347 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2735(3) 0.7572(3) 0.62999(10) 0.0281(7) Uani 1 1 d . . . . .
H3 H 0.3409 0.8060 0.6155 0.034 Uiso 1 1 calc R U . . .
C4 C 0.2893(3) 0.7310(3) 0.67919(9) 0.0241(6) Uani 1 1 d . . . . .
C5 C 0.2110(4) 0.6651(3) 0.60089(12) 0.0387(10) Uani 1 1 d . . . . .
H5A H 0.1824 0.5878 0.6151 0.046 Uiso 1 1 calc R U . . .
H5B H 0.2412 0.6559 0.5697 0.046 Uiso 1 1 calc R U . . .
C6 C 0.4958(3) 0.9755(4) 0.55299(13) 0.0363(8) Uani 1 1 d . . . . .
H6 H 0.4395 0.9790 0.5774 0.044 Uiso 1 1 calc R U . . .
C7 C 0.6199(4) 0.9586(4) 0.56223(16) 0.0471(10) Uani 1 1 d . . . . .
H7 H 0.6480 0.9512 0.5923 0.056 Uiso 1 1 calc R U . . .
C8 C 0.7011(4) 0.9526(4) 0.52714(17) 0.0488(11) Uani 1 1 d . . . . .
H8 H 0.7867 0.9409 0.5324 0.059 Uiso 1 1 calc R U . . .
C9 C 0.6568(4) 0.9639(4) 0.48436(16) 0.0458(10) Uani 1 1 d . . . . .
H9 H 0.7114 0.9593 0.4595 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5323(4) 0.9821(4) 0.47758(13) 0.0352(8) Uani 1 1 d . . . . .
H10 H 0.5029 0.9912 0.4477 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2986(4) 0.7687(4) 0.45983(14) 0.0433(10) Uani 1 1 d . . . . .
H11 H 0.3336 0.7536 0.4886 0.052 Uiso 1 1 calc R U . . .
C12 C 0.3088(5) 0.6781(4) 0.42715(16) 0.0583(13) Uani 1 1 d . . . . .
H12 H 0.3513 0.6035 0.4333 0.070 Uiso 1 1 calc R U . . .
C13 C 0.2570(6) 0.6978(4) 0.38592(16) 0.0613(14) Uani 1 1 d . . . . .
H13 H 0.2653 0.6384 0.3627 0.074 Uiso 1 1 calc R U . . .
C14 C 0.1925(4) 0.8055(4) 0.37878(13) 0.0458(10) Uani 1 1 d . . . . .
H14 H 0.1521 0.8199 0.3510 0.055 Uiso 1 1 calc R U . . .
C15 C 0.1876(3) 0.8916(3) 0.41255(11) 0.0305(7) Uani 1 1 d . . . . .
H15 H 0.1436 0.9659 0.4073 0.037 Uiso 1 1 calc R U . . .
N3 N 0.4265(10) 0.5097(12) 0.5353(4) 0.097(4) Uani 0.5 1 d G U P A -1
C16 C 0.5275(8) 0.5868(9) 0.5292(3) 0.063(3) Uani 0.5 1 d G U P A -1
H16 H 0.5441 0.6504 0.5503 0.076 Uiso 0.5 1 calc R U P A -1
C17 C 0.6041(8) 0.5707(8) 0.4922(3) 0.065(3) Uani 0.5 1 d G U P A -1
H17 H 0.6732 0.6233 0.4881 0.078 Uiso 0.5 1 calc R U P A -1
C18 C 0.5798(8) 0.4776(7) 0.4614(3) 0.047(2) Uani 0.5 1 d G U P A -1
H18 H 0.6322 0.4667 0.4362 0.056 Uiso 0.5 1 calc R U P A -1
C19 C 0.4788(10) 0.4006(9) 0.4675(4) 0.057(3) Uani 0.5 1 d G U P A -1
H19 H 0.4621 0.3370 0.4465 0.069 Uiso 0.5 1 calc R U P A -1
C20 C 0.4021(11) 0.4167(13) 0.5045(5) 0.059(3) Uani 0.5 1 d G U P A -1
H20 H 0.3331 0.3640 0.5087 0.071 Uiso 0.5 1 calc R U P A -1
Co1 Co 0.25731(3) 1.02181(4) 0.50254(2) 0.02055(10) Uani 1 1 d . . . . .
N1 N 0.4518(2) 0.9872(3) 0.51130(9) 0.0279(6) Uani 1 1 d . . . . .
N2 N 0.2421(3) 0.8757(2) 0.45272(9) 0.0263(6) Uani 1 1 d . . . . .
O1 O 0.06171(18) 1.06171(18) 0.5000 0.0205(6) Uani 1 2 d DS T P . .
H1 H 0.039(3) 1.023(3) 0.5227(9) 0.031 Uiso 1 1 d D U . . .
O2 O 0.2231(2) 0.8914(2) 0.55110(7) 0.0272(5) Uani 1 1 d . . . . .
O3 O 0.0280(2) 0.9263(2) 0.57169(7) 0.0261(5) Uani 1 1 d . . . . .
O4 O 0.2235(2) 0.6493(2) 0.69625(8) 0.0282(5) Uani 1 1 d . . . . .
O5 O 0.3692(2) 0.7953(2) 0.69897(8) 0.0296(5) 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
C1 O3 1.249(4) . ?
C1 O2 1.261(4) . ?
C1 C2 1.499(4) . ?
C2 C5 1.489(5) . ?
C2 C3 1.515(4) . ?
C2 H2 1.0000 . ?
C3 C5 1.486(5) . ?
C3 C4 1.502(4) . ?
C3 H3 1.0000 . ?
C4 O4 1.246(4) . ?
C4 O5 1.260(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 N1 1.336(4) . ?
C6 C7 1.387(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.367(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(6) . ?
C9 H9 0.9500 . ?
C10 N1 1.332(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.330(5) . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.367(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(5) . ?
C14 H14 0.9500 . ?
C15 N2 1.345(4) . ?
C15 H15 0.9500 . ?
N3 C16 1.3900 . ?
N3 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 H18 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
Co1 O5 2.027(2) 4_464 ?
Co1 O2 2.057(2) . ?
Co1 O4 2.069(2) 5_556 ?
Co1 N1 2.159(3) . ?
Co1 O1 2.1668(16) . ?
Co1 N2 2.177(3) . ?
O1 Co1 2.1668(16) 7_466 ?
O1 H1 0.83(2) . ?
O4 Co1 2.069(2) 5_546 ?
O5 Co1 2.027(2) 3_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 C1 O2 125.9(3) . . ?
O3 C1 C2 117.9(3) . . ?
O2 C1 C2 116.2(3) . . ?
C5 C2 C1 116.8(3) . . ?
C5 C2 C3 59.3(2) . . ?
C1 C2 C3 117.4(3) . . ?
C5 C2 H2 116.9 . . ?
C1 C2 H2 116.9 . . ?
C3 C2 H2 116.9 . . ?
C5 C3 C4 119.5(3) . . ?
C5 C3 C2 59.5(2) . . ?
C4 C3 C2 118.1(3) . . ?
C5 C3 H3 116.0 . . ?
C4 C3 H3 116.0 . . ?
C2 C3 H3 116.0 . . ?
O4 C4 O5 126.7(3) . . ?
O4 C4 C3 117.9(3) . . ?
O5 C4 C3 115.4(3) . . ?
C3 C5 C2 61.2(2) . . ?
C3 C5 H5A 117.6 . . ?
C2 C5 H5A 117.6 . . ?
C3 C5 H5B 117.6 . . ?
C2 C5 H5B 117.6 . . ?
H5A C5 H5B 114.8 . . ?
N1 C6 C7 123.0(4) . . ?
N1 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
C8 C7 C6 118.7(4) . . ?
C8 C7 H7 120.7 . . ?
C6 C7 H7 120.7 . . ?
C9 C8 C7 118.7(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N1 C10 C9 122.5(4) . . ?
N1 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
N2 C11 C12 122.9(4) . . ?
N2 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.6(4) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 118.9(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
N2 C15 C14 123.1(3) . . ?
N2 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C16 N3 C20 120.0 . . ?
N3 C16 C17 120.0 . . ?
N3 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 N3 120.0 . . ?
C19 C20 H20 120.0 . . ?
N3 C20 H20 120.0 . . ?
O5 Co1 O2 172.20(10) 4_464 . ?
O5 Co1 O4 99.77(9) 4_464 5_556 ?
O2 Co1 O4 87.70(10) . 5_556 ?
O5 Co1 N1 89.86(11) 4_464 . ?
O2 Co1 N1 88.40(10) . . ?
O4 Co1 N1 85.91(10) 5_556 . ?
O5 Co1 O1 93.17(8) 4_464 . ?
O2 Co1 O1 89.14(8) . . ?
O4 Co1 O1 89.47(8) 5_556 . ?
N1 Co1 O1 174.85(8) . . ?
O5 Co1 N2 84.50(10) 4_464 . ?
O2 Co1 N2 87.95(9) . . ?
O4 Co1 N2 175.09(10) 5_556 . ?
N1 Co1 N2 91.71(11) . . ?
O1 Co1 N2 92.72(10) . . ?
C10 N1 C6 117.5(3) . . ?
C10 N1 Co1 123.9(2) . . ?
C6 N1 Co1 118.5(2) . . ?
C11 N2 C15 117.2(3) . . ?
C11 N2 Co1 119.5(2) . . ?
C15 N2 Co1 123.0(2) . . ?
Co1 O1 Co1 113.10(13) . 7_466 ?
Co1 O1 H1 99(3) . . ?
Co1 O1 H1 118(3) 7_466 . ?
C1 O2 Co1 130.9(2) . . ?
C4 O4 Co1 135.9(2) . 5_546 ?
C4 O5 Co1 131.0(2) . 3_655 ?

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
O3 C1 C2 C5 136.9(3) . . . . ?
O2 C1 C2 C5 -41.6(4) . . . . ?
O3 C1 C2 C3 -155.6(3) . . . . ?
O2 C1 C2 C3 25.9(4) . . . . ?
C1 C2 C3 C5 -106.4(3) . . . . ?
C5 C2 C3 C4 -109.5(4) . . . . ?
C1 C2 C3 C4 144.1(3) . . . . ?
C5 C3 C4 O4 -17.8(4) . . . . ?
C2 C3 C4 O4 51.1(4) . . . . ?
C5 C3 C4 O5 162.1(3) . . . . ?
C2 C3 C4 O5 -129.0(3) . . . . ?
C4 C3 C5 C2 107.2(3) . . . . ?
C1 C2 C5 C3 107.4(3) . . . . ?
N1 C6 C7 C8 -0.5(7) . . . . ?
C6 C7 C8 C9 0.1(7) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C8 C9 C10 N1 -1.1(6) . . . . ?
N2 C11 C12 C13 -1.2(8) . . . . ?
C11 C12 C13 C14 -2.3(8) . . . . ?
C12 C13 C14 C15 3.1(8) . . . . ?
C13 C14 C15 N2 -0.6(7) . . . . ?
C20 N3 C16 C17 0.0 . . . . ?
N3 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 N3 0.0 . . . . ?
C16 N3 C20 C19 0.0 . . . . ?
C9 C10 N1 C6 0.7(6) . . . . ?
C9 C10 N1 Co1 177.8(3) . . . . ?
C7 C6 N1 C10 0.0(6) . . . . ?
C7 C6 N1 Co1 -177.1(3) . . . . ?
C12 C11 N2 C15 3.6(6) . . . . ?
C12 C11 N2 Co1 -170.2(4) . . . . ?
C14 C15 N2 C11 -2.7(6) . . . . ?
C14 C15 N2 Co1 170.8(3) . . . . ?
O3 C1 O2 Co1 10.4(5) . . . . ?
C2 C1 O2 Co1 -171.2(2) . . . . ?
O5 C4 O4 Co1 -32.0(5) . . . 5_546 ?
C3 C4 O4 Co1 147.9(2) . . . 5_546 ?
O4 C4 O5 Co1 29.9(5) . . . 3_655 ?
C3 C4 O5 Co1 -150.0(2) . . . 3_655 ?

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
O1 H1 O3 0.83(2) 1.80(2) 2.617(3) 167(4) .

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.068


_exptl_crystal_recrystallization_method 
'Diffusion of pyridine vapor into solution of reagents'
_chemical_properties_physical    Efflorescent
_exptl_crystal_preparation       'Sorption of chiral 2-butanol'
