# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Cao, Rong'
_publ_contact_author_email       rcao@fjirsm.ac.cn

_publ_section_title              
;
A Unique 2D-3D Polycatenation Cobalt(II)-Based Molecule
Magnet Showing Coexistence of Paramagnetism and Canted
Antiferromagnetism
;
loop_
_publ_author_name
B.Xu
X.Lin
Z.-Z.He
Z.Lin
R.Cao

# Attachment '- revised.cif'

data_x
_database_code_depnum_ccdc_archive 'CCDC 801723'
#TrackingRef '- revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H94 Co3 N8 O18'
_chemical_formula_weight         1488.30

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           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.085(6)
_cell_length_b                   26.728(6)
_cell_length_c                   11.639(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.199(6)
_cell_angle_gamma                90.00
_cell_volume                     7181(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    8868
_cell_measurement_theta_min      3.0080
_cell_measurement_theta_max      27.4835

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3132
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8631
_exptl_absorpt_correction_T_max  0.8948
_exptl_absorpt_process_details   'CrystalClear (Rigaku/MSC Inc., 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(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  Saturn
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22187
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.45
_diffrn_reflns_theta_max         27.49
_reflns_number_total             8037
_reflns_number_gt                6753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0550P)^2^+3.8000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_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         8037
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.239265(12) 0.196319(10) 0.23665(2) 0.02838(9) Uani 1 1 d . . .
Co2 Co 0.2500 0.2500 0.0000 0.02499(10) Uani 1 2 d S . .
O1 O 0.30575(6) 0.22964(5) 0.13424(11) 0.0298(3) Uani 1 1 d . . .
O1W O 0.24667(7) 0.25722(6) 0.35249(12) 0.0378(4) Uani 1 1 d . . .
H1W H 0.2194 0.2758 0.3282 0.057 Uiso 1 1 d R . .
H2W H 0.2813 0.2650 0.3356 0.057 Uiso 1 1 d R . .
O5 O 0.31360(6) 0.25851(5) -0.12637(12) 0.0291(3) Uani 1 1 d . . .
O3 O 0.23047(7) 0.14000(5) 0.12027(12) 0.0372(3) Uani 1 1 d . . .
O4 O 0.23967(6) 0.17580(5) -0.05187(12) 0.0320(3) Uani 1 1 d . . .
O2 O 0.35422(7) 0.27218(7) 0.26781(14) 0.0502(4) Uani 1 1 d . . .
O6 O 0.34971(8) 0.20515(7) -0.25337(14) 0.0469(4) Uani 1 1 d . . .
O7 O 0.38662(7) 0.04030(7) -0.14384(15) 0.0500(4) Uani 1 1 d . . .
H7 H 0.4042 0.0203 -0.0988 0.060 Uiso 1 1 d R . .
O8 O 0.33256(12) 0.05300(12) 0.00808(19) 0.1093(11) Uani 1 1 d . . .
N1 N 0.29949(8) 0.15294(7) 0.33577(15) 0.0331(4) Uani 1 1 d . . .
N2 N 0.16480(8) 0.16841(7) 0.32821(16) 0.0377(4) Uani 1 1 d . . .
N3 N 0.44285(7) 0.02226(7) 0.50373(15) 0.0344(4) Uani 1 1 d . . .
N4 N 0.01035(10) 0.05181(8) 0.4762(2) 0.0639(7) Uani 1 1 d . . .
C1 C 0.34853(9) 0.25754(8) 0.16786(19) 0.0332(4) Uani 1 1 d . . .
C2 C 0.22997(8) 0.13936(7) 0.01178(17) 0.0290(4) Uani 1 1 d . . .
C3 C 0.34705(8) 0.22140(8) -0.15426(17) 0.0307(4) Uani 1 1 d . . .
C4 C 0.34007(11) 0.05840(10) -0.0933(2) 0.0492(6) Uani 1 1 d . . .
C5 C 0.39252(9) 0.27294(8) 0.0781(2) 0.0372(5) Uani 1 1 d . . .
H5A H 0.4221 0.2929 0.1158 0.045 Uiso 1 1 calc R . .
H5B H 0.3731 0.2944 0.0229 0.045 Uiso 1 1 calc R . .
C6 C 0.38220(9) 0.19712(8) -0.05998(19) 0.0354(5) Uani 1 1 d . . .
H6A H 0.4054 0.1709 -0.0944 0.043 Uiso 1 1 calc R . .
H6B H 0.3555 0.1811 -0.0074 0.043 Uiso 1 1 calc R . .
C7 C 0.21306(11) 0.08929(8) -0.0404(2) 0.0425(5) Uani 1 1 d . A .
H7A H 0.1711 0.0879 -0.0431 0.051 Uiso 1 1 calc R . .
H7B H 0.2257 0.0633 0.0123 0.051 Uiso 1 1 calc R . .
C8 C 0.30049(11) 0.08574(9) -0.1732(2) 0.0453(6) Uani 1 1 d . A .
H8A H 0.3113 0.0774 -0.2513 0.054 Uiso 1 1 calc R . .
H8B H 0.3070 0.1213 -0.1632 0.054 Uiso 1 1 calc R . .
C9 C 0.42300(9) 0.23084(9) 0.0113(2) 0.0382(5) Uani 1 1 d . . .
C10 C 0.47014(11) 0.25335(11) -0.0694(3) 0.0570(7) Uani 1 1 d . . .
H10A H 0.4560 0.2550 -0.1479 0.068 Uiso 1 1 calc R . .
H10B H 0.4807 0.2868 -0.0446 0.068 Uiso 1 1 calc R . .
C11 C 0.52112(14) 0.21876(17) -0.0608(4) 0.0974(13) Uani 1 1 d . . .
H11A H 0.5173 0.1912 -0.1146 0.117 Uiso 1 1 calc R . .
H11B H 0.5569 0.2365 -0.0766 0.117 Uiso 1 1 calc R . .
C12 C 0.52026(15) 0.20023(19) 0.0600(4) 0.1048(15) Uani 1 1 d . . .
H12A H 0.5384 0.1676 0.0649 0.126 Uiso 1 1 calc R . .
H12B H 0.5411 0.2231 0.1099 0.126 Uiso 1 1 calc R . .
C13 C 0.45830(11) 0.19711(11) 0.0947(3) 0.0569(7) Uani 1 1 d . . .
H13A H 0.4537 0.2086 0.1732 0.068 Uiso 1 1 calc R . .
H13B H 0.4448 0.1628 0.0900 0.068 Uiso 1 1 calc R . .
C14 C 0.23536(11) 0.07558(8) -0.1595(2) 0.0412(5) Uani 1 1 d . . .
C15 C 0.22116(16) 0.01970(10) -0.1841(3) 0.0673(8) Uani 0.787(4) 1 d P A 1
H15A H 0.2522 -0.0017 -0.1566 0.081 Uiso 0.787(4) 1 calc PR A 1
H15B H 0.1854 0.0100 -0.1465 0.081 Uiso 0.787(4) 1 calc PR A 1
C16 C 0.2150(3) 0.01569(18) -0.3118(4) 0.0889(16) Uani 0.787(4) 1 d P A 1
H16A H 0.2497 0.0010 -0.3443 0.107 Uiso 0.787(4) 1 calc PR A 1
H16B H 0.1824 -0.0056 -0.3310 0.107 Uiso 0.787(4) 1 calc PR A 1
C17 C 0.2058(2) 0.06654(18) -0.3595(4) 0.0782(13) Uani 0.787(4) 1 d P A 1
H17A H 0.1699 0.0678 -0.4029 0.094 Uiso 0.787(4) 1 calc PR A 1
H17B H 0.2374 0.0755 -0.4101 0.094 Uiso 0.787(4) 1 calc PR A 1
C18 C 0.20329(13) 0.10237(11) -0.2579(2) 0.0576(7) Uani 0.787(4) 1 d P A 1
H18A H 0.1634 0.1091 -0.2369 0.069 Uiso 0.787(4) 1 calc PR A 1
H18B H 0.2222 0.1338 -0.2765 0.069 Uiso 0.787(4) 1 calc PR A 1
C15B C 0.22116(16) 0.01970(10) -0.1841(3) 0.0673(8) Uani 0.213(4) 1 d P A 2
H15C H 0.2546 0.0032 -0.2173 0.081 Uiso 0.213(4) 1 calc PR A 2
H15D H 0.2114 0.0027 -0.1131 0.081 Uiso 0.213(4) 1 calc PR A 2
C16B C 0.1744(10) 0.0176(7) -0.2605(17) 0.0889(16) Uani 0.213(4) 1 d P A 2
H16C H 0.1413 0.0022 -0.2236 0.107 Uiso 0.213(4) 1 calc PR A 2
H16D H 0.1846 -0.0022 -0.3273 0.107 Uiso 0.213(4) 1 calc PR A 2
C17B C 0.1600(8) 0.0686(7) -0.2954(14) 0.0782(13) Uani 0.213(4) 1 d P A 2
H17C H 0.1566 0.0701 -0.3784 0.094 Uiso 0.213(4) 1 calc PR A 2
H17D H 0.1230 0.0780 -0.2628 0.094 Uiso 0.213(4) 1 calc PR A 2
C18B C 0.20329(13) 0.10237(11) -0.2579(2) 0.0576(7) Uani 0.213(4) 1 d P A 2
H18C H 0.1860 0.1332 -0.2309 0.069 Uiso 0.213(4) 1 calc PR A 2
H18D H 0.2297 0.1101 -0.3200 0.069 Uiso 0.213(4) 1 calc PR A 2
C19 C 0.32322(11) 0.11123(9) 0.29438(19) 0.0429(5) Uani 1 1 d . . .
H19A H 0.3164 0.1031 0.2178 0.051 Uiso 1 1 calc R . .
C20 C 0.35716(11) 0.07969(9) 0.3589(2) 0.0453(6) Uani 1 1 d . . .
H20A H 0.3721 0.0507 0.3262 0.054 Uiso 1 1 calc R . .
C21 C 0.36919(9) 0.09102(8) 0.47334(18) 0.0337(4) Uani 1 1 d . . .
C22 C 0.34668(10) 0.13538(8) 0.51462(18) 0.0368(5) Uani 1 1 d . . .
H22A H 0.3546 0.1454 0.5896 0.044 Uiso 1 1 calc R . .
C23 C 0.31251(10) 0.16473(8) 0.44463(18) 0.0371(5) Uani 1 1 d . . .
H23A H 0.2977 0.1943 0.4746 0.045 Uiso 1 1 calc R . .
C24 C 0.40098(11) 0.05715(9) 0.55527(19) 0.0433(6) Uani 1 1 d . . .
H24A H 0.4214 0.0778 0.6106 0.052 Uiso 1 1 calc R . .
H24B H 0.3726 0.0377 0.5973 0.052 Uiso 1 1 calc R . .
C25 C 0.49275(10) 0.04888(8) 0.4552(2) 0.0389(5) Uani 1 1 d . . .
H25A H 0.5110 0.0689 0.5146 0.047 Uiso 1 1 calc R . .
H25B H 0.4796 0.0712 0.3948 0.047 Uiso 1 1 calc R . .
C26 C 0.46365(10) -0.01240(9) 0.59316(19) 0.0396(5) Uani 1 1 d . . .
H26A H 0.4311 -0.0307 0.6246 0.048 Uiso 1 1 calc R . .
H26B H 0.4814 0.0065 0.6550 0.048 Uiso 1 1 calc R . .
C27 C 0.15330(11) 0.17989(10) 0.4368(2) 0.0463(6) Uani 1 1 d . . .
H27A H 0.1775 0.2026 0.4740 0.056 Uiso 1 1 calc R . .
C28 C 0.10739(12) 0.16000(10) 0.4976(2) 0.0548(7) Uani 1 1 d . . .
H28A H 0.1012 0.1692 0.5736 0.066 Uiso 1 1 calc R . .
C29 C 0.07101(12) 0.12653(10) 0.4448(3) 0.0564(7) Uani 1 1 d . . .
C30 C 0.08196(14) 0.11494(13) 0.3327(3) 0.0741(10) Uani 1 1 d . . .
H30A H 0.0582 0.0926 0.2935 0.089 Uiso 1 1 calc R . .
C31 C 0.12874(13) 0.13667(12) 0.2776(3) 0.0638(8) Uani 1 1 d . . .
H31A H 0.1352 0.1286 0.2010 0.077 Uiso 1 1 calc R . .
C32 C 0.01959(15) 0.10394(11) 0.5072(3) 0.0819(12) Uani 1 1 d . . .
H32A H 0.0260 0.1063 0.5894 0.098 Uiso 1 1 calc R . .
H32B H -0.0150 0.1230 0.4887 0.098 Uiso 1 1 calc R . .
C33 C -0.04567(12) 0.03399(11) 0.5170(4) 0.0789(11) Uani 1 1 d . . .
H33A H -0.0763 0.0549 0.4860 0.095 Uiso 1 1 calc R . .
H33B H -0.0470 0.0362 0.6001 0.095 Uiso 1 1 calc R . .
C34 C 0.05532(12) 0.01955(12) 0.5197(3) 0.0720(9) Uani 1 1 d . . .
H34A H 0.0561 0.0214 0.6029 0.086 Uiso 1 1 calc R . .
H34B H 0.0925 0.0309 0.4915 0.086 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 0.03437(15) 0.02768(16) 0.02308(16) 0.00157(10) 0.00022(11) 0.00188(10)
Co2 0.02814(18) 0.0256(2) 0.02122(19) 0.00039(14) 0.00075(14) 0.00156(14)
O1 0.0290(7) 0.0336(8) 0.0269(7) 0.0019(6) -0.0020(6) -0.0012(6)
O1W 0.0469(9) 0.0374(8) 0.0291(8) -0.0017(6) -0.0002(7) 0.0042(7)
O5 0.0304(7) 0.0301(7) 0.0268(7) 0.0015(5) 0.0033(6) 0.0048(5)
O3 0.0518(9) 0.0310(8) 0.0288(8) -0.0013(6) -0.0012(7) 0.0010(7)
O4 0.0392(7) 0.0280(7) 0.0288(7) -0.0022(6) 0.0005(6) 0.0005(6)
O2 0.0489(10) 0.0669(12) 0.0347(9) -0.0147(8) -0.0032(7) -0.0087(8)
O6 0.0542(10) 0.0537(10) 0.0327(9) -0.0120(7) 0.0024(7) 0.0154(8)
O7 0.0438(9) 0.0581(11) 0.0480(10) 0.0054(8) 0.0013(8) 0.0068(8)
O8 0.108(2) 0.180(3) 0.0401(12) 0.0120(15) 0.0073(12) 0.081(2)
N1 0.0388(9) 0.0333(10) 0.0272(9) 0.0022(7) -0.0011(7) 0.0066(7)
N2 0.0420(10) 0.0355(10) 0.0356(10) 0.0040(8) 0.0029(8) -0.0053(8)
N3 0.0360(9) 0.0376(10) 0.0295(9) 0.0033(7) -0.0031(7) 0.0099(7)
N4 0.0433(12) 0.0462(13) 0.103(2) 0.0031(12) 0.0273(12) -0.0094(10)
C1 0.0300(9) 0.0340(11) 0.0354(12) -0.0025(9) -0.0037(8) 0.0024(8)
C2 0.0307(9) 0.0269(10) 0.0294(10) -0.0035(8) -0.0007(8) 0.0044(8)
C3 0.0287(9) 0.0323(11) 0.0312(11) -0.0012(8) 0.0043(8) 0.0016(8)
C4 0.0530(14) 0.0545(16) 0.0401(14) -0.0074(11) 0.0003(11) 0.0101(12)
C5 0.0312(10) 0.0394(12) 0.0410(12) -0.0031(10) -0.0023(9) -0.0062(9)
C6 0.0343(10) 0.0355(12) 0.0365(12) 0.0000(9) 0.0018(9) 0.0083(8)
C7 0.0537(14) 0.0341(12) 0.0397(13) -0.0053(10) 0.0041(10) -0.0083(10)
C8 0.0562(14) 0.0436(14) 0.0363(13) -0.0033(10) 0.0030(11) 0.0112(11)
C9 0.0282(10) 0.0464(13) 0.0402(12) 0.0007(10) 0.0015(9) 0.0022(9)
C10 0.0364(12) 0.076(2) 0.0588(18) -0.0010(14) 0.0131(12) -0.0106(12)
C11 0.0440(17) 0.117(3) 0.131(4) -0.011(3) 0.031(2) 0.0063(18)
C12 0.0442(18) 0.148(4) 0.122(4) 0.021(3) -0.002(2) 0.033(2)
C13 0.0423(13) 0.075(2) 0.0537(17) -0.0016(13) -0.0101(12) 0.0181(12)
C14 0.0539(13) 0.0322(12) 0.0375(12) -0.0078(9) -0.0043(10) -0.0001(10)
C15 0.093(2) 0.0413(15) 0.067(2) -0.0239(14) 0.0025(17) -0.0081(15)
C16 0.118(4) 0.073(3) 0.075(3) -0.039(3) -0.011(3) -0.011(3)
C17 0.091(3) 0.090(3) 0.053(2) -0.020(2) -0.025(2) -0.003(3)
C18 0.0631(17) 0.0627(18) 0.0468(16) -0.0063(13) -0.0091(13) 0.0080(14)
C15B 0.093(2) 0.0413(15) 0.067(2) -0.0239(14) 0.0025(17) -0.0081(15)
C16B 0.118(4) 0.073(3) 0.075(3) -0.039(3) -0.011(3) -0.011(3)
C17B 0.091(3) 0.090(3) 0.053(2) -0.020(2) -0.025(2) -0.003(3)
C18B 0.0631(17) 0.0627(18) 0.0468(16) -0.0063(13) -0.0091(13) 0.0080(14)
C19 0.0568(14) 0.0436(13) 0.0282(11) -0.0049(9) -0.0080(10) 0.0161(11)
C20 0.0583(14) 0.0423(14) 0.0353(12) -0.0076(10) -0.0070(11) 0.0187(11)
C21 0.0341(10) 0.0385(12) 0.0286(11) 0.0008(9) -0.0018(8) 0.0070(9)
C22 0.0429(11) 0.0420(12) 0.0256(10) -0.0031(9) -0.0023(9) 0.0082(9)
C23 0.0468(12) 0.0345(12) 0.0300(11) -0.0015(9) -0.0014(9) 0.0096(9)
C24 0.0468(12) 0.0521(15) 0.0310(12) -0.0004(10) -0.0022(10) 0.0169(11)
C25 0.0409(11) 0.0352(12) 0.0404(13) 0.0072(9) -0.0072(10) 0.0055(9)
C26 0.0406(11) 0.0461(13) 0.0321(11) 0.0104(10) -0.0039(9) 0.0091(10)
C27 0.0504(13) 0.0493(14) 0.0392(13) -0.0013(11) 0.0084(11) -0.0106(11)
C28 0.0650(17) 0.0489(15) 0.0508(16) 0.0008(12) 0.0216(13) -0.0056(13)
C29 0.0564(15) 0.0405(14) 0.0726(19) -0.0010(13) 0.0264(14) -0.0086(12)
C30 0.0682(19) 0.079(2) 0.075(2) -0.0219(17) 0.0187(16) -0.0406(17)
C31 0.0605(17) 0.077(2) 0.0538(17) -0.0147(15) 0.0127(14) -0.0288(15)
C32 0.076(2) 0.0489(17) 0.121(3) -0.0079(18) 0.055(2) -0.0180(15)
C33 0.0436(15) 0.0538(18) 0.140(3) 0.0073(19) 0.0349(18) -0.0055(13)
C34 0.0430(15) 0.064(2) 0.109(3) 0.0074(18) 0.0167(16) -0.0164(13)

_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 O3 2.0347(15) . ?
Co1 O1W 2.1202(15) . ?
Co1 O1 2.1407(14) . ?
Co1 O5 2.1409(14) 7 ?
Co1 N1 2.1440(18) . ?
Co1 N2 2.1586(18) . ?
Co2 O4 2.0865(14) 7 ?
Co2 O4 2.0865(14) . ?
Co2 O1 2.0928(14) . ?
Co2 O1 2.0928(14) 7 ?
Co2 O5 2.0943(13) 7 ?
Co2 O5 2.0943(13) . ?
O1 C1 1.297(2) . ?
O1W H1W 0.8498 . ?
O1W H2W 0.8499 . ?
O5 C3 1.299(2) . ?
O5 Co1 2.1409(14) 7 ?
O3 C2 1.263(2) . ?
O4 C2 1.245(2) . ?
O2 C1 1.234(3) . ?
O6 C3 1.234(2) . ?
O7 C4 1.319(3) . ?
O7 H7 0.8500 . ?
O8 C4 1.202(3) . ?
N1 C19 1.333(3) . ?
N1 C23 1.339(3) . ?
N2 C31 1.325(3) . ?
N2 C27 1.328(3) . ?
N3 C25 1.468(3) . ?
N3 C24 1.472(3) . ?
N3 C26 1.473(3) . ?
N4 C34 1.440(4) . ?
N4 C32 1.455(4) . ?
N4 C33 1.459(3) . ?
C1 C5 1.517(3) . ?
C2 C7 1.520(3) . ?
C3 C6 1.509(3) . ?
C4 C8 1.492(3) . ?
C5 C9 1.539(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C9 1.543(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C14 1.525(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C14 1.537(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.554(3) . ?
C9 C10 1.560(3) . ?
C10 C11 1.500(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.491(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.490(4) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C18 1.539(4) . ?
C14 C15 1.555(3) . ?
C15 C16 1.497(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.483(6) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.522(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16B C17B 1.46(2) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B H17C 0.9700 . ?
C17B H17D 0.9700 . ?
C19 C20 1.373(3) . ?
C19 H19A 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.382(3) . ?
C21 C24 1.504(3) . ?
C22 C23 1.377(3) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.512(3) 5_656 ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C25 1.512(3) 5_656 ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.383(3) . ?
C27 H27A 0.9300 . ?
C28 C29 1.371(4) . ?
C28 H28A 0.9300 . ?
C29 C30 1.366(4) . ?
C29 C32 1.519(3) . ?
C30 C31 1.385(4) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.510(4) 5_556 ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C33 1.510(4) 5_556 ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

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 Co1 O1W 177.41(6) . . ?
O3 Co1 O1 90.41(6) . . ?
O1W Co1 O1 88.75(6) . . ?
O3 Co1 O5 87.86(6) . 7 ?
O1W Co1 O5 89.59(6) . 7 ?
O1 Co1 O5 80.79(5) . 7 ?
O3 Co1 N1 91.22(7) . . ?
O1W Co1 N1 91.28(7) . . ?
O1 Co1 N1 93.42(6) . . ?
O5 Co1 N1 174.13(6) 7 . ?
O3 Co1 N2 89.73(7) . . ?
O1W Co1 N2 90.80(7) . . ?
O1 Co1 N2 172.93(6) . . ?
O5 Co1 N2 92.15(6) 7 . ?
N1 Co1 N2 93.64(7) . . ?
O4 Co2 O4 180.00(2) 7 . ?
O4 Co2 O1 87.81(6) 7 . ?
O4 Co2 O1 92.19(6) . . ?
O4 Co2 O1 92.19(6) 7 7 ?
O4 Co2 O1 87.81(6) . 7 ?
O1 Co2 O1 180.00(9) . 7 ?
O4 Co2 O5 88.84(5) 7 7 ?
O4 Co2 O5 91.16(5) . 7 ?
O1 Co2 O5 83.01(6) . 7 ?
O1 Co2 O5 96.99(6) 7 7 ?
O4 Co2 O5 91.16(5) 7 . ?
O4 Co2 O5 88.84(5) . . ?
O1 Co2 O5 96.99(6) . . ?
O1 Co2 O5 83.01(6) 7 . ?
O5 Co2 O5 180.00(9) 7 . ?
C1 O1 Co2 122.78(13) . . ?
C1 O1 Co1 128.17(13) . . ?
Co2 O1 Co1 94.79(6) . . ?
Co1 O1W H1W 100.3 . . ?
Co1 O1W H2W 96.5 . . ?
H1W O1W H2W 118.6 . . ?
C3 O5 Co2 120.76(12) . . ?
C3 O5 Co1 128.24(13) . 7 ?
Co2 O5 Co1 94.74(6) . 7 ?
C2 O3 Co1 132.56(13) . . ?
C2 O4 Co2 126.32(13) . . ?
C4 O7 H7 110.1 . . ?
C19 N1 C23 116.60(19) . . ?
C19 N1 Co1 121.62(15) . . ?
C23 N1 Co1 121.67(14) . . ?
C31 N2 C27 116.3(2) . . ?
C31 N2 Co1 120.14(17) . . ?
C27 N2 Co1 123.51(16) . . ?
C25 N3 C24 111.52(18) . . ?
C25 N3 C26 108.79(17) . . ?
C24 N3 C26 108.86(17) . . ?
C34 N4 C32 112.4(3) . . ?
C34 N4 C33 109.2(2) . . ?
C32 N4 C33 111.2(2) . . ?
O2 C1 O1 123.0(2) . . ?
O2 C1 C5 119.6(2) . . ?
O1 C1 C5 117.34(18) . . ?
O4 C2 O3 125.69(19) . . ?
O4 C2 C7 119.87(18) . . ?
O3 C2 C7 114.38(18) . . ?
O6 C3 O5 122.26(19) . . ?
O6 C3 C6 119.99(18) . . ?
O5 C3 C6 117.73(17) . . ?
O8 C4 O7 121.0(3) . . ?
O8 C4 C8 125.5(2) . . ?
O7 C4 C8 113.6(2) . . ?
C1 C5 C9 117.26(18) . . ?
C1 C5 H5A 108.0 . . ?
C9 C5 H5A 108.0 . . ?
C1 C5 H5B 108.0 . . ?
C9 C5 H5B 108.0 . . ?
H5A C5 H5B 107.2 . . ?
C3 C6 C9 117.72(18) . . ?
C3 C6 H6A 107.9 . . ?
C9 C6 H6A 107.9 . . ?
C3 C6 H6B 107.9 . . ?
C9 C6 H6B 107.9 . . ?
H6A C6 H6B 107.2 . . ?
C2 C7 C14 119.17(19) . . ?
C2 C7 H7A 107.5 . . ?
C14 C7 H7A 107.5 . . ?
C2 C7 H7B 107.5 . . ?
C14 C7 H7B 107.5 . . ?
H7A C7 H7B 107.0 . . ?
C4 C8 C14 116.5(2) . . ?
C4 C8 H8A 108.2 . . ?
C14 C8 H8A 108.2 . . ?
C4 C8 H8B 108.2 . . ?
C14 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
C5 C9 C6 114.78(17) . . ?
C5 C9 C13 110.4(2) . . ?
C6 C9 C13 108.3(2) . . ?
C5 C9 C10 110.1(2) . . ?
C6 C9 C10 109.1(2) . . ?
C13 C9 C10 103.5(2) . . ?
C11 C10 C9 105.7(3) . . ?
C11 C10 H10A 110.6 . . ?
C9 C10 H10A 110.6 . . ?
C11 C10 H10B 110.6 . . ?
C9 C10 H10B 110.6 . . ?
H10A C10 H10B 108.7 . . ?
C12 C11 C10 104.7(3) . . ?
C12 C11 H11A 110.8 . . ?
C10 C11 H11A 110.8 . . ?
C12 C11 H11B 110.8 . . ?
C10 C11 H11B 110.8 . . ?
H11A C11 H11B 108.9 . . ?
C13 C12 C11 106.9(3) . . ?
C13 C12 H12A 110.3 . . ?
C11 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
C11 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 C9 107.4(3) . . ?
C12 C13 H13A 110.2 . . ?
C9 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C9 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C7 C14 C8 112.7(2) . . ?
C7 C14 C18 113.7(2) . . ?
C8 C14 C18 108.0(2) . . ?
C7 C14 C15 109.0(2) . . ?
C8 C14 C15 110.9(2) . . ?
C18 C14 C15 102.1(2) . . ?
C16 C15 C14 105.7(3) . . ?
C16 C15 H15A 110.6 . . ?
C14 C15 H15A 110.6 . . ?
C16 C15 H15B 110.6 . . ?
C14 C15 H15B 110.6 . . ?
H15A C15 H15B 108.7 . . ?
C17 C16 C15 108.6(3) . . ?
C17 C16 H16A 110.0 . . ?
C15 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C15 C16 H16B 110.0 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 C18 107.0(3) . . ?
C16 C17 H17A 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C16 C17 H17B 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C14 105.4(3) . . ?
C17 C18 H18A 110.7 . . ?
C14 C18 H18A 110.7 . . ?
C17 C18 H18B 110.7 . . ?
C14 C18 H18B 110.7 . . ?
H18A C18 H18B 108.8 . . ?
C17B C16B H16C 110.0 . . ?
C17B C16B H16D 110.0 . . ?
H16C C16B H16D 108.4 . . ?
C16B C17B H17C 109.5 . . ?
C16B C17B H17D 109.5 . . ?
H17C C17B H17D 108.1 . . ?
N1 C19 C20 123.4(2) . . ?
N1 C19 H19A 118.3 . . ?
C20 C19 H19A 118.3 . . ?
C19 C20 C21 120.1(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 116.4(2) . . ?
C22 C21 C24 118.64(19) . . ?
C20 C21 C24 124.8(2) . . ?
C23 C22 C21 119.9(2) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
N1 C23 C22 123.5(2) . . ?
N1 C23 H23A 118.3 . . ?
C22 C23 H23A 118.3 . . ?
N3 C24 C21 116.25(18) . . ?
N3 C24 H24A 108.2 . . ?
C21 C24 H24A 108.2 . . ?
N3 C24 H24B 108.2 . . ?
C21 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
N3 C25 C26 110.79(18) . 5_656 ?
N3 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 5_656 . ?
N3 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 5_656 . ?
H25A C25 H25B 108.1 . . ?
N3 C26 C25 111.00(18) . 5_656 ?
N3 C26 H26A 109.4 . . ?
C25 C26 H26A 109.4 5_656 . ?
N3 C26 H26B 109.4 . . ?
C25 C26 H26B 109.4 5_656 . ?
H26A C26 H26B 108.0 . . ?
N2 C27 C28 123.6(2) . . ?
N2 C27 H27A 118.2 . . ?
C28 C27 H27A 118.2 . . ?
C29 C28 C27 119.4(3) . . ?
C29 C28 H28A 120.3 . . ?
C27 C28 H28A 120.3 . . ?
C30 C29 C28 117.4(2) . . ?
C30 C29 C32 120.9(3) . . ?
C28 C29 C32 121.6(3) . . ?
C29 C30 C31 119.6(3) . . ?
C29 C30 H30A 120.2 . . ?
C31 C30 H30A 120.2 . . ?
N2 C31 C30 123.6(3) . . ?
N2 C31 H31A 118.2 . . ?
C30 C31 H31A 118.2 . . ?
N4 C32 C29 112.1(2) . . ?
N4 C32 H32A 109.2 . . ?
C29 C32 H32A 109.2 . . ?
N4 C32 H32B 109.2 . . ?
C29 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
N4 C33 C34 110.3(2) . 5_556 ?
N4 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 5_556 . ?
N4 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 5_556 . ?
H33A C33 H33B 108.1 . . ?
N4 C34 C33 111.3(3) . 5_556 ?
N4 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 5_556 . ?
N4 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 5_556 . ?
H34A C34 H34B 108.0 . . ?

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
O4 Co2 O1 C1 -33.65(15) 7 . . . ?
O4 Co2 O1 C1 146.35(15) . . . . ?
O1 Co2 O1 C1 105(100) 7 . . . ?
O5 Co2 O1 C1 -122.75(15) 7 . . . ?
O5 Co2 O1 C1 57.25(15) . . . . ?
O4 Co2 O1 Co1 108.69(6) 7 . . . ?
O4 Co2 O1 Co1 -71.31(6) . . . . ?
O1 Co2 O1 Co1 -113(100) 7 . . . ?
O5 Co2 O1 Co1 19.59(5) 7 . . . ?
O5 Co2 O1 Co1 -160.41(5) . . . . ?
O3 Co1 O1 C1 -152.28(16) . . . . ?
O1W Co1 O1 C1 30.17(17) . . . . ?
O5 Co1 O1 C1 119.95(17) 7 . . . ?
N1 Co1 O1 C1 -61.04(17) . . . . ?
N2 Co1 O1 C1 116.6(5) . . . . ?
O3 Co1 O1 Co2 68.52(6) . . . . ?
O1W Co1 O1 Co2 -109.04(6) . . . . ?
O5 Co1 O1 Co2 -19.25(5) 7 . . . ?
N1 Co1 O1 Co2 159.76(6) . . . . ?
N2 Co1 O1 Co2 -22.6(5) . . . . ?
O4 Co2 O5 C3 146.97(15) 7 . . . ?
O4 Co2 O5 C3 -33.03(15) . . . . ?
O1 Co2 O5 C3 59.04(15) . . . . ?
O1 Co2 O5 C3 -120.96(15) 7 . . . ?
O5 Co2 O5 C3 -100.29(13) 7 . . . ?
O4 Co2 O5 Co1 -72.48(6) 7 . . 7 ?
O4 Co2 O5 Co1 107.52(6) . . . 7 ?
O1 Co2 O5 Co1 -160.42(5) . . . 7 ?
O1 Co2 O5 Co1 19.58(5) 7 . . 7 ?
O5 Co2 O5 Co1 40.25(7) 7 . . 7 ?
O1W Co1 O3 C2 29.6(15) . . . . ?
O1 Co1 O3 C2 -41.49(19) . . . . ?
O5 Co1 O3 C2 39.27(19) 7 . . . ?
N1 Co1 O3 C2 -134.93(19) . . . . ?
N2 Co1 O3 C2 131.44(19) . . . . ?
O4 Co2 O4 C2 -118(53) 7 . . . ?
O1 Co2 O4 C2 46.02(16) . . . . ?
O1 Co2 O4 C2 -133.98(16) 7 . . . ?
O5 Co2 O4 C2 -37.03(16) 7 . . . ?
O5 Co2 O4 C2 142.97(16) . . . . ?
O3 Co1 N1 C19 12.76(19) . . . . ?
O1W Co1 N1 C19 -166.55(18) . . . . ?
O1 Co1 N1 C19 -77.72(18) . . . . ?
O5 Co1 N1 C19 -68.1(7) 7 . . . ?
N2 Co1 N1 C19 102.57(19) . . . . ?
O3 Co1 N1 C23 -163.20(17) . . . . ?
O1W Co1 N1 C23 17.49(17) . . . . ?
O1 Co1 N1 C23 106.32(17) . . . . ?
O5 Co1 N1 C23 115.9(6) 7 . . . ?
N2 Co1 N1 C23 -73.39(18) . . . . ?
O3 Co1 N2 C31 -16.8(2) . . . . ?
O1W Co1 N2 C31 160.7(2) . . . . ?
O1 Co1 N2 C31 74.4(6) . . . . ?
O5 Co1 N2 C31 71.1(2) 7 . . . ?
N1 Co1 N2 C31 -108.0(2) . . . . ?
O3 Co1 N2 C27 160.7(2) . . . . ?
O1W Co1 N2 C27 -21.8(2) . . . . ?
O1 Co1 N2 C27 -108.1(5) . . . . ?
O5 Co1 N2 C27 -111.4(2) 7 . . . ?
N1 Co1 N2 C27 69.5(2) . . . . ?
Co2 O1 C1 O2 123.5(2) . . . . ?
Co1 O1 C1 O2 -5.7(3) . . . . ?
Co2 O1 C1 C5 -55.6(2) . . . . ?
Co1 O1 C1 C5 175.16(13) . . . . ?
Co2 O4 C2 O3 -7.7(3) . . . . ?
Co2 O4 C2 C7 169.25(14) . . . . ?
Co1 O3 C2 O4 5.9(3) . . . . ?
Co1 O3 C2 C7 -171.16(15) . . . . ?
Co2 O5 C3 O6 121.75(19) . . . . ?
Co1 O5 C3 O6 -4.5(3) 7 . . . ?
Co2 O5 C3 C6 -56.6(2) . . . . ?
Co1 O5 C3 C6 177.15(13) 7 . . . ?
O2 C1 C5 C9 124.2(2) . . . . ?
O1 C1 C5 C9 -56.6(3) . . . . ?
O6 C3 C6 C9 125.3(2) . . . . ?
O5 C3 C6 C9 -56.3(3) . . . . ?
O4 C2 C7 C14 29.7(3) . . . . ?
O3 C2 C7 C14 -153.1(2) . . . . ?
O8 C4 C8 C14 -43.8(4) . . . . ?
O7 C4 C8 C14 137.2(2) . . . . ?
C1 C5 C9 C6 61.2(3) . . . . ?
C1 C5 C9 C13 -61.6(3) . . . . ?
C1 C5 C9 C10 -175.3(2) . . . . ?
C3 C6 C9 C5 61.2(3) . . . . ?
C3 C6 C9 C13 -174.98(18) . . . . ?
C3 C6 C9 C10 -62.9(2) . . . . ?
C5 C9 C10 C11 139.2(3) . . . . ?
C6 C9 C10 C11 -94.0(3) . . . . ?
C13 C9 C10 C11 21.2(3) . . . . ?
C9 C10 C11 C12 -33.5(4) . . . . ?
C10 C11 C12 C13 33.1(5) . . . . ?
C11 C12 C13 C9 -19.5(4) . . . . ?
C5 C9 C13 C12 -118.9(3) . . . . ?
C6 C9 C13 C12 114.6(3) . . . . ?
C10 C9 C13 C12 -1.2(3) . . . . ?
C2 C7 C14 C8 46.8(3) . . . . ?
C2 C7 C14 C18 -76.5(3) . . . . ?
C2 C7 C14 C15 170.3(2) . . . . ?
C4 C8 C14 C7 60.0(3) . . . . ?
C4 C8 C14 C18 -173.5(2) . . . . ?
C4 C8 C14 C15 -62.5(3) . . . . ?
C7 C14 C15 C16 151.6(3) . . . . ?
C8 C14 C15 C16 -83.8(4) . . . . ?
C18 C14 C15 C16 31.1(4) . . . . ?
C14 C15 C16 C17 -18.0(5) . . . . ?
C15 C16 C17 C18 -2.8(6) . . . . ?
C16 C17 C18 C14 22.7(5) . . . . ?
C7 C14 C18 C17 -149.9(3) . . . . ?
C8 C14 C18 C17 84.3(3) . . . . ?
C15 C14 C18 C17 -32.7(3) . . . . ?
C23 N1 C19 C20 3.1(4) . . . . ?
Co1 N1 C19 C20 -173.0(2) . . . . ?
N1 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C22 -1.7(4) . . . . ?
C19 C20 C21 C24 174.0(2) . . . . ?
C20 C21 C22 C23 2.4(3) . . . . ?
C24 C21 C22 C23 -173.6(2) . . . . ?
C19 N1 C23 C22 -2.4(3) . . . . ?
Co1 N1 C23 C22 173.76(18) . . . . ?
C21 C22 C23 N1 -0.4(4) . . . . ?
C25 N3 C24 C21 67.8(3) . . . . ?
C26 N3 C24 C21 -172.2(2) . . . . ?
C22 C21 C24 N3 -156.4(2) . . . . ?
C20 C21 C24 N3 27.9(3) . . . . ?
C24 N3 C25 C26 177.81(18) . . . 5_656 ?
C26 N3 C25 C26 57.7(3) . . . 5_656 ?
C25 N3 C26 C25 -57.8(3) . . . 5_656 ?
C24 N3 C26 C25 -179.6(2) . . . 5_656 ?
C31 N2 C27 C28 1.2(4) . . . . ?
Co1 N2 C27 C28 -176.4(2) . . . . ?
N2 C27 C28 C29 -0.1(4) . . . . ?
C27 C28 C29 C30 -0.8(5) . . . . ?
C27 C28 C29 C32 -179.4(3) . . . . ?
C28 C29 C30 C31 0.5(5) . . . . ?
C32 C29 C30 C31 179.1(3) . . . . ?
C27 N2 C31 C30 -1.5(5) . . . . ?
Co1 N2 C31 C30 176.2(3) . . . . ?
C29 C30 C31 N2 0.7(6) . . . . ?
C34 N4 C32 C29 69.4(4) . . . . ?
C33 N4 C32 C29 -167.8(3) . . . . ?
C30 C29 C32 N4 38.7(5) . . . . ?
C28 C29 C32 N4 -142.7(3) . . . . ?
C34 N4 C33 C34 -57.4(4) . . . 5_556 ?
C32 N4 C33 C34 178.0(3) . . . 5_556 ?
C32 N4 C34 C33 -178.1(3) . . . 5_556 ?
C33 N4 C34 C33 58.0(4) . . . 5_556 ?

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
O1W H1W O6 0.85 1.88 2.697(2) 159.5 7
O1W H2W O2 0.85 1.87 2.704(2) 166.2 .
O7 H7 N3 0.85 1.87 2.723(3) 178.3 6

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.053