# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_rk1-417

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H32 Co N2 O5'
_chemical_formula_sum            'C32 H32 Co N2 O5'
_chemical_formula_weight         583.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'I 41'
_symmetry_space_group_name_Hall  'I 4bw'

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

_cell_length_a                   20.184(4)
_cell_length_b                   20.184(4)
_cell_length_c                   13.719(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5589(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6141
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.3

_exptl_crystal_description       Plate
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8170
_exptl_absorpt_correction_T_max  0.9805
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21263
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.70
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4857
_reflns_number_gt                4795
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0647P)²+9.8566P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_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   0.037(13)
_refine_ls_number_reflns         4857
_refine_ls_number_parameters     369
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0886
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_restrained_S_all      0.852
_refine_ls_shift/su_max          0.008
_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
C1 C 0.08211(13) -0.00579(13) 0.3118(3) 0.0232(6) Uani 1 1 d . . .
H1 H 0.0650 0.0047 0.2491 0.028 Uiso 1 1 calc R . .
C2 C 0.06207(15) -0.06461(16) 0.3562(3) 0.0306(7) Uani 1 1 d . . .
H2 H 0.0318 -0.0933 0.3242 0.037 Uiso 1 1 calc R . .
C3 C 0.08651(16) -0.08067(15) 0.4466(3) 0.0306(7) Uani 1 1 d . . .
H3 H 0.0734 -0.1207 0.4776 0.037 Uiso 1 1 calc R . .
C4 C 0.13125(15) -0.03730(15) 0.4930(2) 0.0255(7) Uani 1 1 d . . .
C5 C 0.15900(17) -0.04927(16) 0.5872(2) 0.0325(8) Uani 1 1 d . . .
H5 H 0.1493 -0.0897 0.6197 0.039 Uiso 1 1 calc R . .
C6 C 0.19854(17) -0.00465(17) 0.6308(2) 0.0322(7) Uani 1 1 d . . .
H6 H 0.2154 -0.0136 0.6941 0.039 Uiso 1 1 calc R . .
C7 C 0.21586(15) 0.05655(16) 0.5831(2) 0.0242(6) Uani 1 1 d . . .
C8 C 0.25577(16) 0.10567(17) 0.6255(2) 0.0283(7) Uani 1 1 d . . .
H8 H 0.2731 0.0998 0.6893 0.034 Uiso 1 1 calc R . .
C9 C 0.26959(15) 0.16221(15) 0.5741(2) 0.0267(7) Uani 1 1 d . . .
H9 H 0.2970 0.1956 0.6015 0.032 Uiso 1 1 calc R . .
C10 C 0.24275(14) 0.17004(15) 0.4807(2) 0.0230(6) Uani 1 1 d . . .
H10 H 0.2518 0.2098 0.4461 0.028 Uiso 1 1 calc R . .
C11 C 0.19146(13) 0.06867(14) 0.4889(2) 0.0176(6) Uani 1 1 d . . .
C12 C 0.14813(13) 0.02140(14) 0.4434(2) 0.0189(6) Uani 1 1 d . . .
C13 C 0.06503(16) 0.16774(16) 0.1354(2) 0.0274(7) Uani 1 1 d . . .
C14 C 0.01717(15) 0.14460(16) 0.0588(3) 0.0322(7) Uani 1 1 d . . .
C15 C -0.04984(17) 0.16228(19) 0.0639(3) 0.0419(9) Uani 1 1 d . . .
C16 C -0.0754(2) 0.2022(2) 0.1473(3) 0.0559(12) Uani 1 1 d . . .
H16A H -0.1231 0.2096 0.1390 0.084 Uiso 1 1 calc R . .
H16B H -0.0525 0.2449 0.1493 0.084 Uiso 1 1 calc R . .
H16C H -0.0676 0.1782 0.2084 0.084 Uiso 1 1 calc R . .
C17 C -0.09255(19) 0.1406(2) -0.0099(3) 0.0530(12) Uani 1 1 d . . .
H17 H -0.1380 0.1528 -0.0072 0.064 Uiso 1 1 calc R . .
C18 C -0.0704(2) 0.1017(2) -0.0870(3) 0.0544(13) Uani 1 1 d . . .
C19 C -0.1166(3) 0.0752(3) -0.1650(4) 0.0799(19) Uani 1 1 d . . .
H19A H -0.1618 0.0908 -0.1523 0.120 Uiso 1 1 calc R . .
H19B H -0.1159 0.0267 -0.1640 0.120 Uiso 1 1 calc R . .
H19C H -0.1021 0.0910 -0.2290 0.120 Uiso 1 1 calc R . .
C20 C -0.0041(2) 0.0858(2) -0.0912(3) 0.0449(10) Uani 1 1 d . . .
H20 H 0.0120 0.0610 -0.1450 0.054 Uiso 1 1 calc R . .
C21 C 0.04045(17) 0.10545(17) -0.0175(3) 0.0344(8) Uani 1 1 d . . .
C22 C 0.11132(19) 0.08421(19) -0.0249(3) 0.0426(9) Uani 1 1 d . . .
H22A H 0.1362 0.1018 0.0307 0.064 Uiso 1 1 calc R . .
H22B H 0.1304 0.1012 -0.0857 0.064 Uiso 1 1 calc R . .
H22C H 0.1137 0.0357 -0.0246 0.064 Uiso 1 1 calc R . .
C23 C 0.06997(14) 0.21951(14) 0.4557(2) 0.0180(6) Uani 1 1 d . . .
C24 C 0.00898(13) 0.22397(13) 0.5196(2) 0.0189(6) Uani 1 1 d . . .
C25 C 0.00504(14) 0.18866(14) 0.6070(2) 0.0204(6) Uani 1 1 d . . .
C26 C 0.06014(16) 0.14180(15) 0.6373(2) 0.0282(7) Uani 1 1 d . . .
H26A H 0.0955 0.1427 0.5884 0.042 Uiso 1 1 calc R . .
H26B H 0.0425 0.0967 0.6427 0.042 Uiso 1 1 calc R . .
H26C H 0.0780 0.1557 0.7005 0.042 Uiso 1 1 calc R . .
C27 C -0.05091(16) 0.19587(15) 0.6654(2) 0.0272(7) Uani 1 1 d . . .
H27 H -0.0526 0.1739 0.7266 0.033 Uiso 1 1 calc R . .
C28 C -0.10418(16) 0.23447(15) 0.6362(3) 0.0295(7) Uani 1 1 d . . .
C29 C -0.16494(19) 0.24202(19) 0.6997(3) 0.0464(10) Uani 1 1 d . . .
H29A H -0.1972 0.2707 0.6669 0.070 Uiso 1 1 calc R . .
H29B H -0.1523 0.2619 0.7622 0.070 Uiso 1 1 calc R . .
H29C H -0.1848 0.1984 0.7112 0.070 Uiso 1 1 calc R . .
C30 C -0.10030(15) 0.26680(14) 0.5465(3) 0.0295(7) Uani 1 1 d . . .
H30 H -0.1370 0.2923 0.5247 0.035 Uiso 1 1 calc R . .
C31 C -0.04449(15) 0.26277(14) 0.4884(2) 0.0237(6) Uani 1 1 d . . .
C32 C -0.04102(18) 0.29874(18) 0.3928(3) 0.0380(8) Uani 1 1 d . . .
H32A H 0.0018 0.2899 0.3617 0.057 Uiso 1 1 calc R . .
H32B H -0.0457 0.3465 0.4040 0.057 Uiso 1 1 calc R . .
H32C H -0.0769 0.2834 0.3502 0.057 Uiso 1 1 calc R . .
N1 N 0.12438(11) 0.03657(11) 0.35373(18) 0.0178(5) Uani 1 1 d . . .
N2 N 0.20542(11) 0.12469(11) 0.43870(17) 0.0176(5) Uani 1 1 d . . .
O1 O 0.08529(10) 0.12424(10) 0.19470(15) 0.0255(5) Uani 1 1 d . . .
O2 O 0.08343(14) 0.22694(12) 0.13477(19) 0.0425(7) Uani 1 1 d . . .
O3 O 0.07371(9) 0.17033(9) 0.40048(14) 0.0203(4) Uani 1 1 d . . .
O4 O 0.11265(10) 0.26572(10) 0.46030(14) 0.0203(4) Uani 1 1 d . . .
O5 O 0.17178(11) 0.23572(10) 0.27854(19) 0.0212(5) Uani 1 1 d . . .
Co1 Co 0.151605(17) 0.133155(17) 0.30653(3) 0.01597(10) Uani 1 1 d . . .
H5A H 0.1439(18) 0.2431(16) 0.237(3) 0.018(9) Uiso 1 1 d . . .
H5B H 0.1575(17) 0.2518(17) 0.324(3) 0.021(10) 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
C1 N1 1.338(4) . ?
C1 C2 1.394(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(5) . ?
C3 H3 0.9500 . ?
C4 C12 1.408(4) . ?
C4 C5 1.428(5) . ?
C5 C6 1.344(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.404(5) . ?
C7 C11 1.405(4) . ?
C8 C9 1.370(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(4) . ?
C9 H9 0.9500 . ?
C10 N2 1.318(4) . ?
C10 H10 0.9500 . ?
C11 N2 1.353(4) . ?
C11 C12 1.437(4) . ?
C12 N1 1.355(4) . ?
C13 O2 1.251(4) . ?
C13 O1 1.265(4) . ?
C13 C14 1.502(4) . ?
C14 C15 1.401(5) . ?
C14 C21 1.394(6) . ?
C15 C17 1.400(6) . ?
C15 C16 1.492(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.391(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.377(6) . ?
C18 C19 1.516(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.410(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 O3 1.251(3) . ?
C23 O4 1.271(3) . ?
C23 C24 1.514(4) . ?
C24 C25 1.396(4) . ?
C24 C31 1.400(4) . ?
C25 C27 1.392(4) . ?
C25 C26 1.518(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C30 1.396(5) . ?
C28 C29 1.512(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.382(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.501(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Co1 2.126(2) . ?
N2 Co1 2.120(2) . ?
O1 Co1 2.044(2) . ?
O3 Co1 2.167(2) . ?
O4 Co1 2.168(2) 4 ?
O5 Co1 2.145(2) . ?
O5 H5A 0.82(4) . ?
O5 H5B 0.76(4) . ?
Co1 O4 2.168(2) 7_544 ?

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
N1 C1 C2 122.8(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C12 C4 C3 117.3(3) . . ?
C12 C4 C5 119.0(3) . . ?
C3 C4 C5 123.7(3) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.1(3) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C11 117.4(3) . . ?
C8 C7 C6 123.8(3) . . ?
C11 C7 C6 118.8(3) . . ?
C9 C8 C7 119.5(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 122.9(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.7(3) . . ?
N2 C11 C12 117.4(3) . . ?
C7 C11 C12 119.8(3) . . ?
N1 C12 C4 122.9(3) . . ?
N1 C12 C11 117.3(3) . . ?
C4 C12 C11 119.7(3) . . ?
O2 C13 O1 124.9(3) . . ?
O2 C13 C14 118.9(3) . . ?
O1 C13 C14 116.2(3) . . ?
C15 C14 C21 120.5(3) . . ?
C15 C14 C13 120.5(4) . . ?
C21 C14 C13 119.0(3) . . ?
C14 C15 C17 118.6(4) . . ?
C14 C15 C16 120.7(4) . . ?
C17 C15 C16 120.7(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 C18 121.9(4) . . ?
C15 C17 H17 119.0 . . ?
C18 C17 H17 119.0 . . ?
C20 C18 C17 118.3(4) . . ?
C20 C18 C19 119.1(5) . . ?
C17 C18 C19 122.5(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 C21 121.7(4) . . ?
C18 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C14 118.9(4) . . ?
C20 C21 C22 118.7(4) . . ?
C14 C21 C22 122.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 O4 124.8(3) . . ?
O3 C23 C24 116.6(2) . . ?
O4 C23 C24 118.6(2) . . ?
C25 C24 C31 120.3(3) . . ?
C25 C24 C23 120.9(3) . . ?
C31 C24 C23 118.9(3) . . ?
C27 C25 C24 119.1(3) . . ?
C27 C25 C26 120.1(3) . . ?
C24 C25 C26 120.8(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C25 121.4(3) . . ?
C28 C27 H27 119.3 . . ?
C25 C27 H27 119.3 . . ?
C27 C28 C30 118.3(3) . . ?
C27 C28 C29 121.3(3) . . ?
C30 C28 C29 120.4(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C28 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C28 C30 H30 119.1 . . ?
C30 C31 C24 119.0(3) . . ?
C30 C31 C32 120.9(3) . . ?
C24 C31 C32 120.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 N1 C12 118.1(3) . . ?
C1 N1 Co1 128.3(2) . . ?
C12 N1 Co1 113.08(18) . . ?
C10 N2 C11 118.5(3) . . ?
C10 N2 Co1 127.6(2) . . ?
C11 N2 Co1 113.30(18) . . ?
C13 O1 Co1 129.3(2) . . ?
C23 O3 Co1 132.75(18) . . ?
C23 O4 Co1 136.40(18) . 4 ?
Co1 O5 H5A 100(2) . . ?
Co1 O5 H5B 101(3) . . ?
H5A O5 H5B 104(3) . . ?
O1 Co1 N2 165.97(9) . . ?
O1 Co1 N1 88.77(9) . . ?
N2 Co1 N1 78.36(9) . . ?
O1 Co1 O5 94.29(9) . . ?
N2 Co1 O5 97.68(9) . . ?
N1 Co1 O5 171.34(10) . . ?
O1 Co1 O3 90.10(8) . . ?
N2 Co1 O3 83.74(8) . . ?
N1 Co1 O3 87.07(8) . . ?
O5 Co1 O3 84.84(8) . . ?
O1 Co1 O4 91.73(8) . 7_544 ?
N2 Co1 O4 96.38(9) . 7_544 ?
N1 Co1 O4 102.08(8) . 7_544 ?
O5 Co1 O4 85.94(8) . 7_544 ?
O3 Co1 O4 170.70(7) . 7_544 ?

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
N1 C1 C2 C3 -0.3(5) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C12 0.6(4) . . . . ?
C2 C3 C4 C5 179.5(3) . . . . ?
C12 C4 C5 C6 2.7(5) . . . . ?
C3 C4 C5 C6 -176.2(3) . . . . ?
C4 C5 C6 C7 -1.5(5) . . . . ?
C5 C6 C7 C8 178.7(3) . . . . ?
C5 C6 C7 C11 -1.0(5) . . . . ?
C11 C7 C8 C9 -0.5(4) . . . . ?
C6 C7 C8 C9 179.9(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 N2 -1.3(4) . . . . ?
C8 C7 C11 N2 0.6(4) . . . . ?
C6 C7 C11 N2 -179.8(3) . . . . ?
C8 C7 C11 C12 -177.4(3) . . . . ?
C6 C7 C11 C12 2.2(4) . . . . ?
C3 C4 C12 N1 -1.3(4) . . . . ?
C5 C4 C12 N1 179.7(3) . . . . ?
C3 C4 C12 C11 177.6(3) . . . . ?
C5 C4 C12 C11 -1.4(4) . . . . ?
N2 C11 C12 N1 -0.1(4) . . . . ?
C7 C11 C12 N1 178.0(2) . . . . ?
N2 C11 C12 C4 -179.1(2) . . . . ?
C7 C11 C12 C4 -1.0(4) . . . . ?
O2 C13 C14 C15 -74.5(4) . . . . ?
O1 C13 C14 C15 107.5(4) . . . . ?
O2 C13 C14 C21 105.3(4) . . . . ?
O1 C13 C14 C21 -72.7(4) . . . . ?
C21 C14 C15 C17 -0.9(5) . . . . ?
C13 C14 C15 C17 178.9(3) . . . . ?
C21 C14 C15 C16 177.8(3) . . . . ?
C13 C14 C15 C16 -2.4(5) . . . . ?
C14 C15 C17 C18 0.6(5) . . . . ?
C16 C15 C17 C18 -178.1(4) . . . . ?
C15 C17 C18 C20 -1.6(6) . . . . ?
C15 C17 C18 C19 177.2(4) . . . . ?
C17 C18 C20 C21 2.9(5) . . . . ?
C19 C18 C20 C21 -175.9(3) . . . . ?
C18 C20 C21 C14 -3.2(5) . . . . ?
C18 C20 C21 C22 177.7(3) . . . . ?
C15 C14 C21 C20 2.1(5) . . . . ?
C13 C14 C21 C20 -177.7(3) . . . . ?
C15 C14 C21 C22 -178.8(3) . . . . ?
C13 C14 C21 C22 1.4(5) . . . . ?
O3 C23 C24 C25 81.7(3) . . . . ?
O4 C23 C24 C25 -99.6(3) . . . . ?
O3 C23 C24 C31 -96.5(3) . . . . ?
O4 C23 C24 C31 82.2(3) . . . . ?
C31 C24 C25 C27 -4.0(4) . . . . ?
C23 C24 C25 C27 177.8(3) . . . . ?
C31 C24 C25 C26 174.7(3) . . . . ?
C23 C24 C25 C26 -3.5(4) . . . . ?
C24 C25 C27 C28 3.5(4) . . . . ?
C26 C25 C27 C28 -175.2(3) . . . . ?
C25 C27 C28 C30 -0.6(4) . . . . ?
C25 C27 C28 C29 179.8(3) . . . . ?
C27 C28 C30 C31 -2.0(4) . . . . ?
C29 C28 C30 C31 177.6(3) . . . . ?
C28 C30 C31 C24 1.4(4) . . . . ?
C28 C30 C31 C32 -179.1(3) . . . . ?
C25 C24 C31 C30 1.6(4) . . . . ?
C23 C24 C31 C30 179.8(3) . . . . ?
C25 C24 C31 C32 -177.8(3) . . . . ?
C23 C24 C31 C32 0.4(4) . . . . ?
C2 C1 N1 C12 -0.4(4) . . . . ?
C2 C1 N1 Co1 -171.8(2) . . . . ?
C4 C12 N1 C1 1.3(4) . . . . ?
C11 C12 N1 C1 -177.7(2) . . . . ?
C4 C12 N1 Co1 173.9(2) . . . . ?
C11 C12 N1 Co1 -5.0(3) . . . . ?
C9 C10 N2 C11 1.3(4) . . . . ?
C9 C10 N2 Co1 171.8(2) . . . . ?
C7 C11 N2 C10 -0.9(4) . . . . ?
C12 C11 N2 C10 177.1(2) . . . . ?
C7 C11 N2 Co1 -172.8(2) . . . . ?
C12 C11 N2 Co1 5.2(3) . . . . ?
O2 C13 O1 Co1 0.4(5) . . . . ?
C14 C13 O1 Co1 178.2(2) . . . . ?
O4 C23 O3 Co1 8.7(4) . . . . ?
C24 C23 O3 Co1 -172.64(18) . . . . ?
O3 C23 O4 Co1 -168.44(19) . . . 4 ?
C24 C23 O4 Co1 12.9(4) . . . 4 ?
C13 O1 Co1 N2 146.8(4) . . . . ?
C13 O1 Co1 N1 170.1(3) . . . . ?
C13 O1 Co1 O5 -1.8(3) . . . . ?
C13 O1 Co1 O3 83.1(3) . . . . ?
C13 O1 Co1 O4 -87.8(3) . . . 7_544 ?
C10 N2 Co1 O1 -153.0(3) . . . . ?
C11 N2 Co1 O1 17.9(5) . . . . ?
C10 N2 Co1 N1 -176.9(3) . . . . ?
C11 N2 Co1 N1 -5.90(18) . . . . ?
C10 N2 Co1 O5 -4.7(3) . . . . ?
C11 N2 Co1 O5 166.29(18) . . . . ?
C10 N2 Co1 O3 -88.6(2) . . . . ?
C11 N2 Co1 O3 82.38(18) . . . . ?
C10 N2 Co1 O4 82.0(2) . . . 7_544 ?
C11 N2 Co1 O4 -106.98(18) . . . 7_544 ?
C1 N1 Co1 O1 3.2(2) . . . . ?
C12 N1 Co1 O1 -168.55(19) . . . . ?
C1 N1 Co1 N2 177.6(2) . . . . ?
C12 N1 Co1 N2 5.82(18) . . . . ?
C1 N1 Co1 O5 114.1(6) . . . . ?
C12 N1 Co1 O5 -57.6(7) . . . . ?
C1 N1 Co1 O3 93.4(2) . . . . ?
C12 N1 Co1 O3 -78.39(18) . . . . ?
C1 N1 Co1 O4 -88.3(2) . . . 7_544 ?
C12 N1 Co1 O4 99.94(18) . . . 7_544 ?
C23 O3 Co1 O1 -131.2(3) . . . . ?
C23 O3 Co1 N2 61.4(3) . . . . ?
C23 O3 Co1 N1 140.0(3) . . . . ?
C23 O3 Co1 O5 -36.9(3) . . . . ?
C23 O3 Co1 O4 -29.8(6) . . . 7_544 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.045
_database_code_depnum_ccdc_archive 'CCDC 1010743'
