# Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_name        'Yanyan Xu'
_publ_contact_author_email       xuyanyan-symm@163.com
loop_
_publ_author_name
'Yan-Yan Xu'
'Song Gao'
'Hui-Zhen Zhu'
'Qing-Jin Meng'

data_81203dm
_database_code_depnum_ccdc_archive 'CCDC 714763'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H17 Co N4 O4, 4(H2 O)'
_chemical_formula_sum            'C18 H25 Co N4 O8'
_chemical_formula_weight         484.35

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   'P2(1)/c '
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.328(4)
_cell_length_b                   12.873(4)
_cell_length_c                   14.424(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.925(6)
_cell_angle_gamma                90.00
_cell_volume                     2057.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.424
_cell_measurement_theta_max      28.2175

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.648
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   ?

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10781
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4012
_reflns_number_gt                3368
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0840P)^2^+0.0000P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4012
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.245
_refine_ls_shift/su_mean         0.022

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
O3 O 0.50204(15) -0.20052(13) 0.73012(11) 0.0439(4) Uani 1 1 d . . .
C4 C 0.4861(2) -0.10944(17) 0.69541(14) 0.0336(5) Uani 1 1 d . . .
N3 N 1.22352(17) 0.77106(14) 0.71906(13) 0.0360(4) Uani 1 1 d . . .
C15 C 1.1711(2) 0.8522(2) 0.66349(17) 0.0461(6) Uani 1 1 d . . .
H15 H 1.2057 0.9173 0.6604 0.055 Uiso 1 1 calc R . .
C17 C 1.1442(2) 0.6945(2) 0.70191(16) 0.0400(5) Uani 1 1 d . . .
H17 H 1.1557 0.6293 0.7301 0.048 Uiso 1 1 calc R . .
C16 C 1.0621(2) 0.8229(2) 0.61422(18) 0.0529(7) Uani 1 1 d . . .
H16 H 1.0084 0.8633 0.5715 0.064 Uiso 1 1 calc R . .
N4 N 1.04556(19) 0.72234(16) 0.63917(14) 0.0431(5) Uani 1 1 d . . .
C18 C 0.9401(2) 0.6586(2) 0.60175(17) 0.0531(7) Uani 1 1 d . . .
H18A H 0.8684 0.6935 0.6130 0.064 Uiso 1 1 calc R . .
H18B H 0.9473 0.5929 0.6354 0.064 Uiso 1 1 calc R . .
Co1 Co 0.61578(2) 0.27267(2) 0.688025(18) 0.02916(13) Uani 1 1 d . . .
O1 O 0.61482(15) 0.12547(12) 0.64147(11) 0.0419(4) Uani 1 1 d . . .
O2 O 0.42975(16) 0.17410(12) 0.58561(12) 0.0470(4) Uani 1 1 d . . .
N2 N 0.66749(15) 0.50190(13) 0.49701(12) 0.0315(4) Uani 1 1 d . . .
C1 C 0.48223(18) -0.00008(15) 0.54946(13) 0.0266(4) Uani 1 1 d . . .
H1 H 0.3952 -0.0127 0.5397 0.032 Uiso 1 1 calc R . .
N1 N 0.63325(16) 0.36441(14) 0.57774(12) 0.0328(4) Uani 1 1 d . . .
C2 C 0.54695(19) -0.08552(16) 0.61380(13) 0.0302(4) Uani 1 1 d . . .
H2A H 0.5492 -0.1481 0.5767 0.036 Uiso 1 1 calc R . .
H2B H 0.6295 -0.0642 0.6388 0.036 Uiso 1 1 calc R . .
C7 C 0.6637(2) 0.46336(17) 0.58222(15) 0.0353(5) Uani 1 1 d . . .
H7 H 0.6806 0.5017 0.6380 0.042 Uiso 1 1 calc R . .
O4 O 0.42394(17) -0.04392(14) 0.72601(12) 0.0510(5) Uani 1 1 d . . .
C3 C 0.5084(2) 0.10689(16) 0.59562(14) 0.0313(5) Uani 1 1 d . . .
C10 C 0.9257(2) 0.63804(18) 0.49686(16) 0.0370(5) Uani 1 1 d . . .
C9 C 0.8123(2) 0.61684(16) 0.43962(16) 0.0336(5) Uani 1 1 d . . .
C8 C 0.6977(2) 0.60996(17) 0.47681(17) 0.0373(5) Uani 1 1 d . . .
H8A H 0.7066 0.6507 0.5344 0.045 Uiso 1 1 calc R . .
H8B H 0.6318 0.6395 0.4305 0.045 Uiso 1 1 calc R . .
C5 C 0.6166(2) 0.33934(19) 0.48402(16) 0.0464(6) Uani 1 1 d . . .
H5 H 0.5944 0.2741 0.4587 0.056 Uiso 1 1 calc R . .
C6 C 0.6369(2) 0.4230(2) 0.43374(17) 0.0487(6) Uani 1 1 d . . .
H6 H 0.6312 0.4263 0.3686 0.058 Uiso 1 1 calc R . .
C14 C 0.8047(2) 0.6018(2) 0.34286(17) 0.0470(6) Uani 1 1 d . . .
H14 H 0.7296 0.5893 0.3042 0.056 Uiso 1 1 calc R . .
C11 C 1.0251(2) 0.6401(2) 0.45523(19) 0.0499(6) Uani 1 1 d . . .
H11 H 1.1009 0.6530 0.4928 0.060 Uiso 1 1 calc R . .
C13 C 0.9046(3) 0.6048(2) 0.30294(19) 0.0571(7) Uani 1 1 d . . .
H13 H 0.8973 0.5943 0.2382 0.069 Uiso 1 1 calc R . .
C12 C 1.0150(3) 0.6236(2) 0.3596(2) 0.0577(7) Uani 1 1 d . . .
H12 H 1.0835 0.6253 0.3335 0.069 Uiso 1 1 calc R . .
O5 O 0.1936(2) 0.3909(2) 0.0179(2) 0.1155(12) Uani 1 1 d . . .
H5D H 0.2419 0.3850 0.0713 0.139 Uiso 1 1 d R . .
H5A H 0.2231 0.3603 -0.0243 0.173 Uiso 1 1 d R . .
O7 O 0.9273(3) 0.8909(3) 0.3433(3) 0.1386(13) Uani 1 1 d . . .
H7D H 0.9291 0.8498 0.3897 0.166 Uiso 1 1 d R . .
H7B H 0.9847 0.8761 0.3158 0.208 Uiso 1 1 d R . .
O6 O 0.6916(2) 0.6592(2) 0.72428(17) 0.0868(8) Uani 1 1 d . . .
H6A H 0.7576 0.6697 0.7635 0.130 Uiso 1 1 d R . .
H6C H 0.6341 0.6874 0.7447 0.130 Uiso 1 1 d R . .
O8 O 0.1628(3) 0.9415(3) 0.4042(2) 0.1096(10) Uani 1 1 d . . .
H8F H 0.2329 0.9158 0.4220 0.131 Uiso 1 1 d R . .
H8C H 0.1381 0.9645 0.4521 0.164 Uiso 1 1 d 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
O3 0.0467(10) 0.0446(9) 0.0424(9) 0.0179(8) 0.0136(7) 0.0000(7)
C4 0.0349(11) 0.0395(12) 0.0252(10) 0.0044(9) 0.0035(9) -0.0065(9)
N3 0.0355(10) 0.0374(11) 0.0326(10) 0.0024(8) 0.0015(8) 0.0045(8)
C15 0.0456(14) 0.0401(13) 0.0477(14) 0.0107(11) -0.0020(11) 0.0037(11)
C17 0.0417(13) 0.0392(13) 0.0370(12) 0.0031(10) 0.0036(10) -0.0012(10)
C16 0.0471(15) 0.0535(16) 0.0507(15) 0.0145(12) -0.0074(12) 0.0039(12)
N4 0.0362(11) 0.0510(13) 0.0384(11) 0.0051(9) -0.0010(9) -0.0035(9)
C18 0.0424(14) 0.0717(19) 0.0420(14) 0.0037(13) 0.0016(11) -0.0184(13)
Co1 0.03208(19) 0.02657(19) 0.02838(19) -0.00167(10) 0.00518(13) -0.00131(10)
O1 0.0413(9) 0.0362(9) 0.0464(10) -0.0115(7) 0.0048(7) -0.0092(7)
O2 0.0598(11) 0.0330(9) 0.0453(9) -0.0066(7) 0.0041(8) 0.0110(8)
N2 0.0276(9) 0.0314(9) 0.0351(9) 0.0022(7) 0.0055(7) -0.0033(7)
C1 0.0302(10) 0.0256(10) 0.0238(10) -0.0002(7) 0.0047(8) -0.0033(8)
N1 0.0356(10) 0.0315(9) 0.0312(9) 0.0007(7) 0.0066(8) -0.0043(7)
C2 0.0347(11) 0.0273(10) 0.0282(10) 0.0018(8) 0.0058(8) -0.0015(8)
C7 0.0398(12) 0.0315(11) 0.0337(11) -0.0018(9) 0.0052(9) -0.0049(9)
O4 0.0641(12) 0.0517(11) 0.0432(10) 0.0024(8) 0.0253(9) 0.0046(9)
C3 0.0421(12) 0.0286(11) 0.0237(10) 0.0013(8) 0.0079(9) -0.0025(9)
C10 0.0325(11) 0.0365(12) 0.0399(12) 0.0037(9) 0.0027(9) -0.0029(9)
C9 0.0303(11) 0.0293(11) 0.0401(12) 0.0068(9) 0.0048(9) -0.0015(8)
C8 0.0328(12) 0.0301(11) 0.0481(13) 0.0066(9) 0.0064(10) -0.0001(9)
C5 0.0629(16) 0.0395(13) 0.0384(12) -0.0096(10) 0.0144(11) -0.0196(12)
C6 0.0629(16) 0.0501(15) 0.0326(12) -0.0021(11) 0.0091(11) -0.0198(13)
C14 0.0433(14) 0.0537(15) 0.0408(13) 0.0025(11) 0.0011(11) -0.0140(11)
C11 0.0315(12) 0.0609(17) 0.0563(16) 0.0004(13) 0.0063(11) -0.0063(11)
C13 0.0648(19) 0.0663(19) 0.0436(15) -0.0068(12) 0.0187(13) -0.0144(14)
C12 0.0472(16) 0.0641(18) 0.0692(18) -0.0019(14) 0.0289(14) -0.0061(13)
O5 0.0620(16) 0.121(2) 0.144(3) 0.045(2) -0.0237(16) -0.0281(15)
O7 0.095(2) 0.140(3) 0.171(3) 0.004(3) 0.005(2) -0.027(2)
O6 0.0709(15) 0.0859(17) 0.1022(18) -0.0415(14) 0.0149(13) 0.0102(12)
O8 0.0749(17) 0.149(3) 0.106(2) -0.038(2) 0.0207(15) 0.0003(17)

_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
O3 C4 1.273(3) . ?
O3 Co1 1.9862(17) 2_646 ?
C4 O4 1.237(3) . ?
C4 C2 1.514(3) . ?
N3 C17 1.322(3) . ?
N3 C15 1.374(3) . ?
N3 Co1 2.0254(19) 2_756 ?
C15 C16 1.345(4) . ?
C15 H15 0.9300 . ?
C17 N4 1.333(3) . ?
C17 H17 0.9300 . ?
C16 N4 1.367(3) . ?
C16 H16 0.9300 . ?
N4 C18 1.458(3) . ?
C18 C10 1.511(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
Co1 O3 1.9862(17) 2_656 ?
Co1 O1 2.0096(16) . ?
Co1 N1 2.0235(18) . ?
Co1 N3 2.0254(19) 2_746 ?
O1 C3 1.272(3) . ?
O2 C3 1.229(3) . ?
N2 C7 1.334(3) . ?
N2 C6 1.362(3) . ?
N2 C8 1.476(3) . ?
C1 C2 1.525(3) . ?
C1 C3 1.532(3) . ?
C1 C1 1.560(4) 3_656 ?
C1 H1 0.9800 . ?
N1 C7 1.318(3) . ?
N1 C5 1.365(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C7 H7 0.9300 . ?
C10 C11 1.382(3) . ?
C10 C9 1.403(3) . ?
C9 C14 1.394(3) . ?
C9 C8 1.506(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C5 C6 1.345(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C14 C13 1.372(4) . ?
C14 H14 0.9300 . ?
C11 C12 1.377(4) . ?
C11 H11 0.9300 . ?
C13 C12 1.367(4) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
O5 H5D 0.8500 . ?
O5 H5A 0.8500 . ?
O7 H7D 0.8499 . ?
O7 H7B 0.8500 . ?
O6 H6A 0.8500 . ?
O6 H6C 0.8501 . ?
O8 H8F 0.8500 . ?
O8 H8C 0.8499 . ?

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
C4 O3 Co1 109.61(15) . 2_646 ?
O4 C4 O3 122.2(2) . . ?
O4 C4 C2 121.5(2) . . ?
O3 C4 C2 116.3(2) . . ?
C17 N3 C15 105.2(2) . . ?
C17 N3 Co1 127.93(16) . 2_756 ?
C15 N3 Co1 126.80(16) . 2_756 ?
C16 C15 N3 109.5(2) . . ?
C16 C15 H15 125.2 . . ?
N3 C15 H15 125.2 . . ?
N3 C17 N4 111.6(2) . . ?
N3 C17 H17 124.2 . . ?
N4 C17 H17 124.2 . . ?
C15 C16 N4 106.7(2) . . ?
C15 C16 H16 126.7 . . ?
N4 C16 H16 126.7 . . ?
C17 N4 C16 107.0(2) . . ?
C17 N4 C18 127.4(2) . . ?
C16 N4 C18 125.6(2) . . ?
N4 C18 C10 112.3(2) . . ?
N4 C18 H18A 109.1 . . ?
C10 C18 H18A 109.1 . . ?
N4 C18 H18B 109.1 . . ?
C10 C18 H18B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
O3 Co1 O1 113.87(7) 2_656 . ?
O3 Co1 N1 123.56(8) 2_656 . ?
O1 Co1 N1 106.39(7) . . ?
O3 Co1 N3 103.35(8) 2_656 2_746 ?
O1 Co1 N3 98.83(7) . 2_746 ?
N1 Co1 N3 107.80(8) . 2_746 ?
C3 O1 Co1 106.87(14) . . ?
C7 N2 C6 106.74(19) . . ?
C7 N2 C8 125.81(18) . . ?
C6 N2 C8 127.44(19) . . ?
C2 C1 C3 110.99(16) . . ?
C2 C1 C1 112.0(2) . 3_656 ?
C3 C1 C1 109.44(19) . 3_656 ?
C2 C1 H1 108.1 . . ?
C3 C1 H1 108.1 . . ?
C1 C1 H1 108.1 3_656 . ?
C7 N1 C5 104.98(18) . . ?
C7 N1 Co1 126.35(15) . . ?
C5 N1 Co1 128.67(15) . . ?
C4 C2 C1 112.39(17) . . ?
C4 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C4 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
N1 C7 N2 111.85(19) . . ?
N1 C7 H7 124.1 . . ?
N2 C7 H7 124.1 . . ?
O2 C3 O1 121.0(2) . . ?
O2 C3 C1 120.75(19) . . ?
O1 C3 C1 118.21(19) . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 C18 120.2(2) . . ?
C9 C10 C18 121.3(2) . . ?
C14 C9 C10 118.4(2) . . ?
C14 C9 C8 118.0(2) . . ?
C10 C9 C8 123.6(2) . . ?
N2 C8 C9 112.19(18) . . ?
N2 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
C9 C8 H8B 109.2 . . ?
H8A C8 H8B 107.9 . . ?
C6 C5 N1 109.9(2) . . ?
C6 C5 H5 125.0 . . ?
N1 C5 H5 125.0 . . ?
C5 C6 N2 106.5(2) . . ?
C5 C6 H6 126.7 . . ?
N2 C6 H6 126.8 . . ?
C13 C14 C9 122.0(2) . . ?
C13 C14 H14 119.0 . . ?
C9 C14 H14 119.0 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C12 C13 C14 119.1(3) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
H5D O5 H5A 109.5 . . ?
H7D O7 H7B 109.5 . . ?
H6A O6 H6C 109.5 . . ?
H8F O8 H8C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.066

# Attachment 'X2.cif'

data_81023a
_database_code_depnum_ccdc_archive 'CCDC 714764'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C18 H17 Co N4 O4), H4 O2, H4 O2'
_chemical_formula_sum            'C72 H76 Co4 N16 O20'
_chemical_formula_weight         1721.21

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   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.770(2)
_cell_length_b                   13.743(3)
_cell_length_c                   12.618(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.437(3)
_cell_angle_gamma                90.00
_cell_volume                     2023.9(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.7955
_cell_measurement_theta_max      27.460

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    0.883
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10532
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3975
_reflns_number_gt                3276
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0410P)^2^+0.8598P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3975
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.193
_refine_ls_restrained_S_all      1.193
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8527(2) 0.9697(2) 0.5864(2) 0.0321(7) Uani 1 1 d . . .
H1 H 0.8445 0.9936 0.6540 0.039 Uiso 1 1 calc R . .
C2 C 0.8837(2) 0.8670(2) 0.4502(3) 0.0362(7) Uani 1 1 d . . .
H2 H 0.8994 0.8114 0.4126 0.043 Uiso 1 1 calc R . .
C3 C 0.8613(2) 0.9612(2) 0.4057(2) 0.0317(7) Uani 1 1 d . . .
H3 H 0.8597 0.9782 0.3342 0.038 Uiso 1 1 calc R . .
C4 C 0.8113(3) 1.1289(2) 0.4726(3) 0.0384(7) Uani 1 1 d . . .
H4A H 0.8272 1.1484 0.4021 0.046 Uiso 1 1 calc R . .
H4B H 0.8583 1.1684 0.5248 0.046 Uiso 1 1 calc R . .
C5 C 0.6832(3) 1.1475(2) 0.4821(3) 0.0407(8) Uani 1 1 d . . .
C6 C 0.6113(3) 1.0799(2) 0.4284(2) 0.0339(7) Uani 1 1 d . . .
H6 H 0.6409 1.0324 0.3873 0.041 Uiso 1 1 calc R . .
C7 C 0.4951(3) 1.0825(2) 0.4354(2) 0.0393(8) Uani 1 1 d . . .
H7 H 0.4466 1.0363 0.3997 0.047 Uiso 1 1 calc R . .
C8 C 0.4511(3) 1.1539(2) 0.4957(3) 0.0375(7) Uani 1 1 d . . .
H8 H 0.3729 1.1558 0.5003 0.045 Uiso 1 1 calc R . .
C9 C 0.5234(2) 1.2229(2) 0.5494(2) 0.0326(7) Uani 1 1 d . . .
C10 C 0.6389(3) 1.2203(2) 0.5419(2) 0.0336(7) Uani 1 1 d . . .
H10 H 0.6874 1.2670 0.5767 0.040 Uiso 1 1 calc R . .
C11 C 0.4803(3) 1.2900(2) 0.6267(3) 0.0379(7) Uani 1 1 d . . .
H11A H 0.5449 1.3252 0.6639 0.045 Uiso 1 1 calc R . .
H11B H 0.4302 1.3372 0.5872 0.045 Uiso 1 1 calc R . .
C12 C 0.3063(3) 1.2793(2) 0.7166(2) 0.0375(7) Uani 1 1 d . . .
H12 H 0.2699 1.3311 0.6788 0.045 Uiso 1 1 calc R . .
C13 C 0.3442(2) 1.1513(2) 0.8334(2) 0.0355(7) Uani 1 1 d . . .
H13 H 0.3365 1.1047 0.8855 0.043 Uiso 1 1 calc R . .
C14 C 0.4415(3) 1.1640(3) 0.7783(2) 0.0414(8) Uani 1 1 d . . .
H14 H 0.5085 1.1273 0.7875 0.050 Uiso 1 1 calc R . .
C15 C 0.9182(3) 0.6166(2) 0.5104(2) 0.0342(7) Uani 1 1 d . . .
C16 C 0.9778(2) 0.5358(2) 0.4585(2) 0.0316(6) Uani 1 1 d . . .
H16 H 0.9255 0.5047 0.4017 0.038 Uiso 1 1 calc R . .
C17 C 1.0843(2) 0.5881(2) 0.4097(2) 0.0284(6) Uani 1 1 d . . .
H17A H 1.1244 0.6300 0.4640 0.034 Uiso 1 1 calc R . .
H17B H 1.1376 0.5384 0.3930 0.034 Uiso 1 1 calc R . .
C18 C 1.0503(3) 0.6447(2) 0.3156(2) 0.0330(7) Uani 1 1 d . . .
Co1 Co 0.88497(3) 0.76302(3) 0.65695(3) 0.03271(14) Uani 1 1 d . . .
N1 N 0.8781(2) 0.87225(18) 0.5614(2) 0.0365(6) Uani 1 1 d . . .
N2 N 0.8419(2) 1.02457(18) 0.49029(19) 0.0346(6) Uani 1 1 d . . .
N3 N 0.4173(2) 1.24301(18) 0.7068(2) 0.0367(6) Uani 1 1 d . . .
N4 N 0.2612(2) 1.22180(18) 0.79514(19) 0.0334(6) Uani 1 1 d . . .
O1 O 0.97305(17) 0.66786(15) 0.57885(17) 0.0373(5) Uani 1 1 d . . .
O2 O 0.8119(2) 0.62734(16) 0.49468(18) 0.0422(6) Uani 1 1 d . . .
O3 O 1.13079(17) 0.67267(16) 0.26654(17) 0.0381(5) Uani 1 1 d . . .
O4 O 0.95855(17) 0.68139(14) 0.28960(16) 0.0338(5) Uani 1 1 d . . .
O1W O 0.6681(3) 0.4875(3) 0.3619(3) 0.0394(11) Uani 0.50 1 d P . .
H1WB H 0.7054 0.4740 0.3105 0.059 Uiso 0.50 1 d PR . .
H1WC H 0.6808 0.4443 0.4102 0.059 Uiso 0.50 1 d PR . .
O2W O 0.1796(4) 0.6368(3) 0.7143(3) 0.0416(11) Uani 0.50 1 d P . .
H2WD H 0.2316 0.6208 0.6767 0.050 Uiso 0.50 1 d PR . .
H2WB H 0.2090 0.6444 0.7789 0.062 Uiso 0.50 1 d PR . .

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
C1 0.0349(16) 0.0363(17) 0.0293(16) 0.0020(13) 0.0204(12) -0.0131(13)
C2 0.0293(15) 0.0358(17) 0.0463(19) -0.0095(14) 0.0148(13) -0.0136(13)
C3 0.0249(15) 0.0432(18) 0.0283(15) -0.0091(13) 0.0086(12) -0.0104(12)
C4 0.0368(17) 0.0368(18) 0.0378(18) -0.0124(14) -0.0100(13) 0.0011(13)
C5 0.0423(18) 0.0408(19) 0.0344(17) -0.0096(14) -0.0120(14) 0.0209(14)
C6 0.0359(17) 0.0341(17) 0.0314(16) 0.0030(13) 0.0039(12) 0.0067(13)
C7 0.0314(17) 0.0455(19) 0.0368(18) 0.0143(14) -0.0115(13) 0.0129(14)
C8 0.0334(16) 0.0369(18) 0.0379(17) 0.0127(14) -0.0119(13) 0.0037(13)
C9 0.0315(15) 0.0376(17) 0.0247(14) 0.0073(13) -0.0113(11) 0.0039(13)
C10 0.0361(16) 0.0332(17) 0.0330(16) -0.0150(13) 0.0096(13) -0.0118(12)
C11 0.0310(16) 0.0393(19) 0.0450(19) 0.0116(14) 0.0107(13) 0.0159(13)
C12 0.0383(17) 0.0392(18) 0.0366(17) -0.0144(14) 0.0108(14) -0.0155(13)
C13 0.0237(15) 0.052(2) 0.0290(16) -0.0085(14) -0.0036(12) -0.0178(13)
C14 0.0377(17) 0.057(2) 0.0323(17) 0.0058(15) 0.0139(14) 0.0146(15)
C15 0.0385(18) 0.0337(17) 0.0331(17) -0.0168(13) 0.0156(13) -0.0148(13)
C16 0.0304(15) 0.0335(16) 0.0331(15) -0.0046(12) 0.0129(12) -0.0114(12)
C17 0.0265(14) 0.0306(16) 0.0272(15) 0.0074(12) 0.0003(11) -0.0166(12)
C18 0.0347(17) 0.0301(16) 0.0290(16) 0.0100(12) -0.0158(13) -0.0107(13)
Co1 0.0328(2) 0.0304(2) 0.0327(2) -0.01365(18) -0.00429(16) 0.00699(17)
N1 0.0323(14) 0.0380(15) 0.0361(15) -0.0044(12) -0.0065(11) 0.0079(11)
N2 0.0374(14) 0.0397(15) 0.0221(12) -0.0089(11) -0.0141(10) 0.0091(11)
N3 0.0389(14) 0.0350(15) 0.0359(14) -0.0072(12) 0.0034(11) -0.0112(11)
N4 0.0322(13) 0.0361(14) 0.0287(13) -0.0154(11) -0.0080(10) -0.0152(11)
O1 0.0346(11) 0.0382(12) 0.0355(12) -0.0172(10) -0.0096(9) 0.0137(9)
O2 0.0467(14) 0.0410(13) 0.0403(13) -0.0135(10) 0.0102(10) -0.0218(10)
O3 0.0359(12) 0.0387(13) 0.0401(13) 0.0037(10) 0.0062(9) -0.0006(9)
O4 0.0358(11) 0.0277(11) 0.0329(11) 0.0139(9) -0.0145(9) -0.0122(9)
O1W 0.034(2) 0.044(3) 0.035(2) 0.015(2) -0.0157(18) -0.0134(19)
O2W 0.049(3) 0.033(2) 0.036(2) -0.0061(19) -0.021(2) 0.017(2)

_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 1.417(4) . ?
C1 N2 1.419(4) . ?
C1 H1 0.9300 . ?
C2 N1 1.415(4) . ?
C2 C3 1.422(4) . ?
C2 H2 0.9300 . ?
C3 N2 1.419(4) . ?
C3 H3 0.9300 . ?
C4 N2 1.489(4) . ?
C4 C5 1.548(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.374(4) . ?
C5 C10 1.395(4) . ?
C6 C7 1.383(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.382(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.375(4) . ?
C9 C11 1.479(4) . ?
C10 H10 0.9300 . ?
C11 N3 1.478(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.419(4) . ?
C12 N4 1.423(4) . ?
C12 H12 0.9300 . ?
C13 N4 1.416(4) . ?
C13 C14 1.426(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.416(4) . ?
C14 H14 0.9300 . ?
C15 O1 1.231(3) . ?
C15 O2 1.249(4) . ?
C15 C16 1.507(4) . ?
C16 C16 1.484(6) 3_766 ?
C16 C17 1.633(4) . ?
C16 H16 0.9800 . ?
C17 C18 1.432(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 O4 1.198(3) . ?
C18 O3 1.257(4) . ?
Co1 N1 1.921(3) . ?
Co1 O4 1.9389(19) 4_576 ?
Co1 N4 1.979(3) 2_646 ?
Co1 O1 2.0053(19) . ?
N4 Co1 1.979(3) 2_656 ?
O4 Co1 1.9389(19) 4_575 ?
O1W H1WB 0.8500 . ?
O1W H1WC 0.8501 . ?
O2W H2WD 0.8500 . ?
O2W H2WB 0.8500 . ?

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 N2 108.1(2) . . ?
N1 C1 H1 126.0 . . ?
N2 C1 H1 126.0 . . ?
N1 C2 C3 108.4(3) . . ?
N1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
N2 C3 C2 107.6(3) . . ?
N2 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
N2 C4 C5 111.5(3) . . ?
N2 C4 H4A 109.3 . . ?
C5 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
C5 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C10 120.1(3) . . ?
C6 C5 C4 113.2(3) . . ?
C10 C5 C4 126.5(3) . . ?
C5 C6 C7 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 120.2(3) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 C11 119.2(3) . . ?
C8 C9 C11 120.4(3) . . ?
C9 C10 C5 119.8(3) . . ?
C9 C10 H10 120.1 . . ?
C5 C10 H10 120.1 . . ?
N3 C11 C9 115.1(3) . . ?
N3 C11 H11A 108.5 . . ?
C9 C11 H11A 108.5 . . ?
N3 C11 H11B 108.5 . . ?
C9 C11 H11B 108.5 . . ?
H11A C11 H11B 107.5 . . ?
N3 C12 N4 107.2(3) . . ?
N3 C12 H12 126.4 . . ?
N4 C12 H12 126.4 . . ?
N4 C13 C14 108.2(3) . . ?
N4 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N3 C14 C13 107.2(3) . . ?
N3 C14 H14 126.4 . . ?
C13 C14 H14 126.4 . . ?
O1 C15 O2 117.9(3) . . ?
O1 C15 C16 119.7(3) . . ?
O2 C15 C16 122.0(3) . . ?
C16 C16 C15 108.8(3) 3_766 . ?
C16 C16 C17 109.9(3) 3_766 . ?
C15 C16 C17 105.2(2) . . ?
C16 C16 H16 110.9 3_766 . ?
C15 C16 H16 110.9 . . ?
C17 C16 H16 110.9 . . ?
C18 C17 C16 113.9(2) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
O4 C18 O3 116.5(3) . . ?
O4 C18 C17 126.9(3) . . ?
O3 C18 C17 115.3(3) . . ?
N1 Co1 O4 102.23(10) . 4_576 ?
N1 Co1 N4 116.60(10) . 2_646 ?
O4 Co1 N4 99.09(10) 4_576 2_646 ?
N1 Co1 O1 100.59(10) . . ?
O4 Co1 O1 118.66(8) 4_576 . ?
N4 Co1 O1 119.25(10) 2_646 . ?
C2 N1 C1 107.9(2) . . ?
C2 N1 Co1 125.4(2) . . ?
C1 N1 Co1 126.3(2) . . ?
C3 N2 C1 108.1(2) . . ?
C3 N2 C4 122.6(3) . . ?
C1 N2 C4 129.3(2) . . ?
C14 N3 C12 109.0(3) . . ?
C14 N3 C11 133.9(3) . . ?
C12 N3 C11 117.1(2) . . ?
C13 N4 C12 108.3(2) . . ?
C13 N4 Co1 132.9(2) . 2_656 ?
C12 N4 Co1 118.1(2) . 2_656 ?
C15 O1 Co1 117.42(19) . . ?
C18 O4 Co1 133.5(2) . 4_575 ?
H1WB O1W H1WC 109.5 . . ?
H2WD O2W H2WB 109.5 . . ?

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 C2 C3 N2 0.0(3) . . . . ?
N2 C4 C5 C6 -45.5(4) . . . . ?
N2 C4 C5 C10 131.2(3) . . . . ?
C10 C5 C6 C7 -1.4(5) . . . . ?
C4 C5 C6 C7 175.5(3) . . . . ?
C5 C6 C7 C8 0.7(5) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C7 C8 C9 C11 -170.7(3) . . . . ?
C8 C9 C10 C5 -1.1(5) . . . . ?
C11 C9 C10 C5 170.1(3) . . . . ?
C6 C5 C10 C9 1.7(5) . . . . ?
C4 C5 C10 C9 -174.8(3) . . . . ?
C10 C9 C11 N3 -121.8(3) . . . . ?
C8 C9 C11 N3 49.4(4) . . . . ?
N4 C13 C14 N3 0.3(3) . . . . ?
O1 C15 C16 C16 62.4(4) . . . 3_766 ?
O2 C15 C16 C16 -109.9(4) . . . 3_766 ?
O1 C15 C16 C17 -55.4(4) . . . . ?
O2 C15 C16 C17 132.3(3) . . . . ?
C16 C16 C17 C18 168.8(3) 3_766 . . . ?
C15 C16 C17 C18 -74.1(3) . . . . ?
C16 C17 C18 O4 24.7(4) . . . . ?
C16 C17 C18 O3 -168.9(2) . . . . ?
C3 C2 N1 C1 -0.3(3) . . . . ?
C3 C2 N1 Co1 172.77(18) . . . . ?
N2 C1 N1 C2 0.4(3) . . . . ?
N2 C1 N1 Co1 -172.57(18) . . . . ?
O4 Co1 N1 C2 148.6(2) 4_576 . . . ?
N4 Co1 N1 C2 -104.6(2) 2_646 . . . ?
O1 Co1 N1 C2 25.9(2) . . . . ?
O4 Co1 N1 C1 -39.6(2) 4_576 . . . ?
N4 Co1 N1 C1 67.2(3) 2_646 . . . ?
O1 Co1 N1 C1 -162.3(2) . . . . ?
C2 C3 N2 C1 0.2(3) . . . . ?
C2 C3 N2 C4 -177.6(2) . . . . ?
N1 C1 N2 C3 -0.4(3) . . . . ?
N1 C1 N2 C4 177.2(3) . . . . ?
C5 C4 N2 C3 105.9(3) . . . . ?
C5 C4 N2 C1 -71.4(4) . . . . ?
C13 C14 N3 C12 -0.1(3) . . . . ?
C13 C14 N3 C11 -178.0(3) . . . . ?
N4 C12 N3 C14 -0.1(3) . . . . ?
N4 C12 N3 C11 178.2(2) . . . . ?
C9 C11 N3 C14 51.1(5) . . . . ?
C9 C11 N3 C12 -126.7(3) . . . . ?
C14 C13 N4 C12 -0.4(3) . . . . ?
C14 C13 N4 Co1 -170.6(2) . . . 2_656 ?
N3 C12 N4 C13 0.3(3) . . . . ?
N3 C12 N4 Co1 172.18(17) . . . 2_656 ?
O2 C15 O1 Co1 -0.1(4) . . . . ?
C16 C15 O1 Co1 -172.8(2) . . . . ?
N1 Co1 O1 C15 -86.5(2) . . . . ?
O4 Co1 O1 C15 163.2(2) 4_576 . . . ?
N4 Co1 O1 C15 42.3(3) 2_646 . . . ?
O3 C18 O4 Co1 28.3(4) . . . 4_575 ?
C17 C18 O4 Co1 -165.5(2) . . . 4_575 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.050

# Attachment 'X3.cif'

data_80918cm
_database_code_depnum_ccdc_archive 'CCDC 714765'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;O), 0.4(H2 O), 0.4(H2 O), 0.4(H2 O), 0.4(H2 O),
0.4(H2 O), 0.3(H2 O), 0.3(H2 O)
;
_chemical_formula_sum            'C36 H40 Co2 N8 O11'
_chemical_formula_weight         878.62

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   'P2(1)/n '
_symmetry_space_group_name_Hall  '-P 2yn'
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                   12.6067(10)
_cell_length_b                   25.993(2)
_cell_length_c                   14.1990(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.713(2)
_cell_angle_gamma                90.00
_cell_volume                     4432.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.308
_cell_measurement_theta_max      22.0875

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_process_details   ?

_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_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            23461
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.87
_diffrn_reflns_theta_max         26.00
_reflns_number_total             8653
_reflns_number_gt                6767
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_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^)+(0.0768P)^2^+3.1027P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8653
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1547
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9615(3) 0.28361(16) 0.7251(3) 0.0369(8) Uani 1 1 d . . .
C2 C 0.9188(4) 0.29878(16) 0.8095(3) 0.0421(9) Uani 1 1 d . . .
H2A H 0.8504 0.3182 0.7831 0.051 Uiso 1 1 calc R . .
H2B H 0.9729 0.3213 0.8535 0.051 Uiso 1 1 calc R . .
C3 C 0.8963(3) 0.25411(15) 0.8689(3) 0.0370(8) Uani 1 1 d . . .
H3 H 0.9666 0.2365 0.9016 0.044 Uiso 1 1 calc R . .
C4 C 0.8167(3) 0.21638(18) 0.8039(3) 0.0434(9) Uani 1 1 d . . .
C5 C 0.8468(3) 0.27563(16) 0.9493(3) 0.0392(9) Uani 1 1 d . . .
H5 H 0.7892 0.3005 0.9157 0.047 Uiso 1 1 calc R . .
C6 C 0.7917(4) 0.23732(17) 0.9958(3) 0.0495(10) Uani 1 1 d . . .
H6A H 0.8479 0.2213 1.0503 0.059 Uiso 1 1 calc R . .
H6B H 0.7596 0.2107 0.9477 0.059 Uiso 1 1 calc R . .
C7 C 0.9334(3) 0.30527(18) 1.0264(3) 0.0480(10) Uani 1 1 d . . .
C8 C 0.6992(3) 0.25905(16) 1.0353(3) 0.0402(9) Uani 1 1 d . . .
C9 C 0.6070(3) 0.12999(15) 0.8623(3) 0.0403(9) Uani 1 1 d . . .
H9 H 0.6661 0.1079 0.8654 0.048 Uiso 1 1 calc R . .
N2 N 0.5599(3) 0.13254(12) 0.9315(2) 0.0362(7) Uani 1 1 d . . .
C11 C 0.4804(4) 0.16646(17) 0.9035(3) 0.0511(11) Uani 1 1 d . . .
H11 H 0.4322 0.1764 0.9385 0.061 Uiso 1 1 calc R . .
C12 C 0.4805(4) 0.18463(17) 0.8145(3) 0.0483(10) Uani 1 1 d . . .
H12 H 0.4317 0.2091 0.7772 0.058 Uiso 1 1 calc R . .
C13 C 0.5881(4) 0.10393(17) 1.0239(3) 0.0458(10) Uani 1 1 d . . .
H13A H 0.5587 0.1221 1.0702 0.055 Uiso 1 1 calc R . .
H13B H 0.6685 0.1027 1.0519 0.055 Uiso 1 1 calc R . .
C14 C 0.6332(4) 0.08279(17) 0.5522(3) 0.0585(13) Uani 1 1 d . . .
H14 H 0.5617 0.0876 0.5092 0.070 Uiso 1 1 calc R . .
C15 C 0.7019(4) 0.04256(18) 0.5502(3) 0.0571(12) Uani 1 1 d . . .
H15 H 0.6851 0.0146 0.5073 0.069 Uiso 1 1 calc R . .
N3 N 0.7980(3) 0.05061(12) 0.6214(2) 0.0425(8) Uani 1 1 d . . .
C17 C 0.7831(3) 0.09151(15) 0.6653(3) 0.0402(9) Uani 1 1 d . . .
H17 H 0.8367 0.1045 0.7207 0.048 Uiso 1 1 calc R . .
C18 C 0.8891(4) 0.0148(2) 0.6473(3) 0.0576(12) Uani 1 1 d . . .
H18A H 0.8614 -0.0183 0.6609 0.069 Uiso 1 1 calc R . .
H18B H 0.9434 0.0265 0.7078 0.069 Uiso 1 1 calc R . .
C22 C 0.8097(3) 0.22344(17) 0.5119(3) 0.0483(10) Uani 1 1 d . . .
H22 H 0.7924 0.2428 0.5603 0.058 Uiso 1 1 calc R . .
C23 C 0.7384(4) 0.20890(18) 0.4255(3) 0.0556(12) Uani 1 1 d . . .
H23 H 0.6624 0.2159 0.4044 0.067 Uiso 1 1 calc R . .
N6 N 0.7934(3) 0.18287(12) 0.3744(3) 0.0488(9) Uani 1 1 d . . .
C25 C 0.8971(4) 0.18175(16) 0.4314(3) 0.0494(11) Uani 1 1 d . . .
H25 H 0.9542 0.1661 0.4131 0.059 Uiso 1 1 calc R . .
C26 C 0.7478(4) 0.15963(17) 0.2765(3) 0.0496(10) Uani 1 1 d . . .
H26A H 0.8000 0.1650 0.2394 0.059 Uiso 1 1 calc R . .
H26B H 0.6792 0.1772 0.2417 0.059 Uiso 1 1 calc R . .
C27 C 0.7247(4) 0.10380(16) 0.2787(3) 0.0475(11) Uani 1 1 d . . .
C28 C 0.8560(4) -0.13616(18) 0.2176(4) 0.0544(11) Uani 1 1 d . . .
H28 H 0.9008 -0.1474 0.1805 0.065 Uiso 1 1 calc R . .
C29 C 0.7782(4) -0.09915(18) 0.1917(3) 0.0546(12) Uani 1 1 d . . .
H29 H 0.7576 -0.0811 0.1324 0.065 Uiso 1 1 calc R . .
N7 N 0.7352(3) -0.09286(13) 0.2671(3) 0.0475(9) Uani 1 1 d . . .
C31 C 0.7829(3) -0.12640(15) 0.3330(3) 0.0449(10) Uani 1 1 d . . .
H31 H 0.7662 -0.1305 0.3920 0.054 Uiso 1 1 calc R . .
C32 C 0.6468(4) -0.05825(19) 0.2681(4) 0.0617(13) Uani 1 1 d . . .
H32A H 0.6214 -0.0666 0.3243 0.074 Uiso 1 1 calc R . .
H32B H 0.5849 -0.0638 0.2087 0.074 Uiso 1 1 calc R . .
C33 C 0.6782(4) -0.00167(18) 0.2739(4) 0.0586(13) Uani 1 1 d . . .
C40 C 0.7786(4) 0.01589(17) 0.2735(3) 0.0547(12) Uani 1 1 d . . .
H40 H 0.8338 -0.0076 0.2721 0.066 Uiso 1 1 calc R . .
C41 C 0.5984(4) 0.03419(17) 0.2769(3) 0.0482(10) Uani 1 1 d . . .
H41 H 0.5282 0.0229 0.2766 0.058 Uiso 1 1 calc R . .
C42 C 0.4446(4) 0.03818(18) 1.0275(4) 0.0543(11) Uani 1 1 d . . .
H42 H 0.4062 0.0643 1.0477 0.065 Uiso 1 1 calc R . .
C43 C 0.5430(4) 0.04927(17) 1.0119(3) 0.0429(10) Uani 1 1 d . . .
C44 C 0.6003(4) 0.01053(17) 0.9858(3) 0.0525(11) Uani 1 1 d . . .
H44 H 0.6692 0.0168 0.9769 0.063 Uiso 1 1 calc R . .
C45 C 0.6201(4) 0.08593(17) 0.2805(3) 0.0492(10) Uani 1 1 d . . .
H45 H 0.5656 0.1093 0.2840 0.059 Uiso 1 1 calc R . .
C46 C 0.8020(4) 0.06837(18) 0.2752(4) 0.0570(12) Uani 1 1 d . . .
H46 H 0.8719 0.0792 0.2739 0.068 Uiso 1 1 calc R . .
C60 C 0.9455(4) 0.00785(17) 0.5710(3) 0.0479(10) Uani 1 1 d . . .
C61 C 0.9921(4) 0.04880(18) 0.5369(3) 0.0546(11) Uani 1 1 d . . .
H61 H 0.9869 0.0817 0.5608 0.066 Uiso 1 1 calc R . .
C62 C 0.9539(4) -0.04115(17) 0.5323(3) 0.0469(10) Uani 1 1 d . . .
H62 H 0.9220 -0.0691 0.5543 0.056 Uiso 1 1 calc R . .
Co1 Co 1.05921(4) 0.21705(2) 0.62137(3) 0.03284(14) Uani 1 1 d . . .
Co2 Co 0.62941(4) 0.177104(19) 0.67777(4) 0.03346(14) Uani 1 1 d . . .
N1 N 0.5650(3) 0.16089(12) 0.7878(2) 0.0351(7) Uani 1 1 d . . .
N4 N 0.6858(3) 0.11403(14) 0.6263(2) 0.0453(8) Uani 1 1 d . . .
N5 N 0.9125(2) 0.20484(12) 0.5166(2) 0.0355(7) Uani 1 1 d . . .
N8 N 0.8575(3) -0.15433(14) 0.3088(2) 0.0457(8) Uani 1 1 d . . .
O1 O 1.0140(2) 0.24088(11) 0.73546(19) 0.0423(6) Uani 1 1 d . . .
O2 O 0.9500(3) 0.31284(12) 0.6546(2) 0.0532(8) Uani 1 1 d . . .
O3 O 0.8245(3) 0.17022(12) 0.8237(2) 0.0532(8) Uani 1 1 d . . .
O4 O 0.7385(2) 0.23349(11) 0.73100(18) 0.0419(6) Uani 1 1 d . . .
O5 O 1.0229(2) 0.28153(11) 1.0745(2) 0.0473(7) Uani 1 1 d . . .
O6 O 0.9176(3) 0.35047(13) 1.0435(2) 0.0559(8) Uani 1 1 d . . .
O7 O 0.6489(2) 0.29844(11) 0.9953(2) 0.0485(7) Uani 1 1 d . . .
O8 O 0.6766(2) 0.23590(11) 1.1012(2) 0.0400(6) Uani 1 1 d . . .
O9 O 0.2844(5) 0.0839(2) 0.4057(5) 0.0362(14) Uani 0.40 1 d P . .
H9A H 0.2891 0.0707 0.3524 0.043 Uiso 0.40 1 d PR . .
H9B H 0.2277 0.1035 0.3931 0.043 Uiso 0.40 1 d PR . .
O10 O 0.7589(6) 0.3745(3) 0.5917(5) 0.0507(18) Uani 0.40 1 d P . .
H10B H 0.7238 0.4017 0.5668 0.061 Uiso 0.40 1 d PR . .
H10D H 0.7165 0.3486 0.5750 0.061 Uiso 0.40 1 d PR . .
O11 O 0.4135(5) 0.3928(2) 0.4671(5) 0.0387(15) Uani 0.40 1 d P . .
H11D H 0.4833 0.3890 0.4925 0.046 Uiso 0.40 1 d PR . .
H11B H 0.3929 0.3795 0.4097 0.046 Uiso 0.40 1 d PR . .
O12 O 0.4675(7) 0.4777(3) 0.6497(5) 0.0534(19) Uani 0.40 1 d P . .
H12B H 0.4079 0.4927 0.6505 0.064 Uiso 0.40 1 d PR . .
H12C H 0.5138 0.4996 0.6414 0.064 Uiso 0.40 1 d PR . .
O13 O 0.3184(6) 0.4828(3) 0.3820(5) 0.0447(17) Uani 0.40 1 d P . .
H13E H 0.2636 0.4621 0.3682 0.054 Uiso 0.40 1 d PR . .
H13D H 0.3627 0.4746 0.3497 0.054 Uiso 0.40 1 d PR . .
O14 O 0.1872(6) 0.5411(3) 0.2631(5) 0.0525(19) Uani 0.40 1 d P . .
H14A H 0.1713 0.5285 0.2053 0.063 Uiso 0.40 1 d PR . .
H14C H 0.2168 0.5706 0.2639 0.063 Uiso 0.40 1 d PR . .
O15 O 0.4224(8) 0.6777(4) 0.3843(8) 0.053(3) Uani 0.30 1 d P . .
H15C H 0.4313 0.6811 0.4457 0.063 Uiso 0.30 1 d PR . .
H15A H 0.3946 0.7050 0.3538 0.063 Uiso 0.30 1 d PR . .
O16 O 0.5915(6) 0.3488(4) 0.8169(6) 0.040(2) Uani 0.30 1 d P . .
H16A H 0.5550 0.3758 0.8207 0.047 Uiso 0.30 1 d PR . .
H16B H 0.6504 0.3570 0.8031 0.047 Uiso 0.30 1 d PR . .

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
C1 0.035(2) 0.048(2) 0.0297(18) -0.0148(17) 0.0126(15) -0.0130(17)
C2 0.045(2) 0.044(2) 0.037(2) -0.0133(17) 0.0126(17) -0.0086(18)
C3 0.0297(18) 0.047(2) 0.037(2) -0.0101(17) 0.0131(16) -0.0024(16)
C4 0.040(2) 0.057(3) 0.031(2) -0.0088(18) 0.0079(17) -0.0115(19)
C5 0.041(2) 0.048(2) 0.0305(19) -0.0144(16) 0.0132(16) 0.0014(17)
C6 0.050(3) 0.043(2) 0.056(3) -0.010(2) 0.018(2) 0.0002(19)
C7 0.036(2) 0.056(3) 0.048(2) -0.013(2) 0.0064(19) -0.0030(19)
C8 0.034(2) 0.047(2) 0.038(2) -0.0037(18) 0.0089(17) -0.0037(17)
C9 0.044(2) 0.034(2) 0.038(2) -0.0005(16) 0.0052(17) -0.0055(16)
N2 0.0458(18) 0.0298(16) 0.0293(16) 0.0012(12) 0.0061(14) -0.0137(14)
C11 0.054(3) 0.047(2) 0.053(3) -0.005(2) 0.017(2) -0.007(2)
C12 0.051(3) 0.046(2) 0.047(2) 0.0035(19) 0.014(2) 0.0099(19)
C13 0.051(2) 0.054(3) 0.0285(19) 0.0049(17) 0.0069(17) -0.012(2)
C14 0.053(3) 0.046(3) 0.054(3) -0.014(2) -0.017(2) 0.018(2)
C15 0.055(3) 0.051(3) 0.054(3) -0.022(2) 0.000(2) 0.009(2)
N3 0.0362(18) 0.0372(17) 0.0453(19) -0.0085(15) -0.0006(15) 0.0110(14)
C17 0.038(2) 0.043(2) 0.036(2) -0.0129(17) 0.0066(16) -0.0019(17)
C18 0.054(3) 0.070(3) 0.049(3) -0.001(2) 0.014(2) 0.023(2)
C22 0.032(2) 0.055(3) 0.054(3) -0.021(2) 0.0077(18) -0.0021(18)
C23 0.041(2) 0.054(3) 0.054(3) -0.020(2) -0.010(2) 0.001(2)
N6 0.050(2) 0.0296(17) 0.054(2) -0.0087(15) -0.0028(17) 0.0109(15)
C25 0.055(3) 0.043(2) 0.046(2) -0.0123(19) 0.009(2) 0.0080(19)
C26 0.052(3) 0.047(2) 0.042(2) -0.0037(19) 0.0026(19) 0.010(2)
C27 0.051(3) 0.040(2) 0.033(2) 0.0000(17) -0.0131(18) 0.0131(18)
C28 0.047(3) 0.056(3) 0.058(3) 0.009(2) 0.014(2) 0.011(2)
C29 0.054(3) 0.055(3) 0.044(2) 0.012(2) -0.001(2) 0.020(2)
N7 0.045(2) 0.0334(18) 0.056(2) -0.0076(16) 0.0036(17) 0.0054(15)
C31 0.040(2) 0.034(2) 0.056(3) -0.0037(18) 0.0087(19) 0.0024(17)
C32 0.048(3) 0.056(3) 0.065(3) -0.008(2) -0.008(2) 0.009(2)
C33 0.045(3) 0.048(3) 0.065(3) -0.002(2) -0.010(2) 0.012(2)
C40 0.037(2) 0.048(3) 0.056(3) -0.014(2) -0.018(2) 0.0142(19)
C41 0.053(3) 0.053(3) 0.039(2) -0.0051(19) 0.0154(19) 0.005(2)
C42 0.045(2) 0.048(3) 0.067(3) 0.006(2) 0.014(2) 0.007(2)
C43 0.052(2) 0.055(2) 0.0242(18) 0.0119(17) 0.0146(17) -0.0069(19)
C44 0.052(3) 0.051(3) 0.051(3) 0.013(2) 0.011(2) -0.001(2)
C45 0.055(3) 0.049(3) 0.043(2) -0.0043(19) 0.014(2) 0.013(2)
C46 0.045(3) 0.052(3) 0.057(3) -0.011(2) -0.010(2) 0.002(2)
C60 0.042(2) 0.047(2) 0.050(2) -0.0093(19) 0.0080(19) 0.0097(19)
C61 0.061(3) 0.046(2) 0.056(3) -0.019(2) 0.016(2) 0.005(2)
C62 0.056(3) 0.045(2) 0.037(2) -0.0064(18) 0.0096(19) 0.0039(19)
Co1 0.0297(3) 0.0428(3) 0.0302(3) -0.0050(2) 0.0152(2) -0.0011(2)
Co2 0.0338(3) 0.0311(3) 0.0323(3) 0.0022(2) 0.0053(2) 0.0009(2)
N1 0.0394(17) 0.0318(16) 0.0321(16) 0.0053(13) 0.0078(13) -0.0084(13)
N4 0.050(2) 0.047(2) 0.0362(17) -0.0116(15) 0.0082(15) 0.0078(16)
N5 0.0293(16) 0.0366(17) 0.0392(17) -0.0144(14) 0.0085(13) 0.0018(13)
N8 0.052(2) 0.0433(19) 0.0413(18) -0.0022(15) 0.0140(16) 0.0073(16)
O1 0.0395(15) 0.0542(18) 0.0341(14) -0.0140(12) 0.0125(12) 0.0005(13)
O2 0.0539(18) 0.0585(19) 0.0456(17) 0.0019(15) 0.0128(14) -0.0103(15)
O3 0.0543(19) 0.0454(19) 0.0570(19) -0.0107(14) 0.0124(15) -0.0115(14)
O4 0.0400(15) 0.0532(17) 0.0300(13) -0.0036(12) 0.0068(12) -0.0174(13)
O5 0.0411(16) 0.0581(18) 0.0342(14) -0.0134(13) -0.0014(12) -0.0024(13)
O6 0.058(2) 0.056(2) 0.0503(18) -0.0165(15) 0.0111(15) -0.0023(15)
O7 0.0493(17) 0.0467(17) 0.0490(16) -0.0101(14) 0.0142(14) 0.0078(14)
O8 0.0364(14) 0.0448(15) 0.0404(14) -0.0039(12) 0.0143(12) -0.0014(12)
O9 0.036(3) 0.031(3) 0.040(3) 0.007(3) 0.010(3) -0.004(3)
O10 0.058(5) 0.051(4) 0.040(4) -0.014(3) 0.010(3) 0.004(4)
O11 0.031(3) 0.040(4) 0.040(3) -0.015(3) 0.003(3) -0.002(3)
O12 0.068(5) 0.047(4) 0.046(4) -0.004(3) 0.018(4) 0.006(4)
O13 0.044(4) 0.059(4) 0.031(3) -0.014(3) 0.013(3) 0.004(3)
O14 0.047(4) 0.062(5) 0.047(4) 0.000(4) 0.012(3) -0.007(4)
O15 0.053(6) 0.040(5) 0.058(6) -0.007(5) 0.006(5) -0.009(4)
O16 0.020(4) 0.066(6) 0.030(4) 0.024(4) 0.003(3) 0.007(4)

_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 O2 1.230(5) . ?
C1 O1 1.278(5) . ?
C1 C2 1.508(5) . ?
C2 C3 1.512(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.502(5) . ?
C3 C5 1.562(5) . ?
C3 H3 0.9800 . ?
C4 O3 1.229(5) . ?
C4 O4 1.273(5) . ?
C5 C6 1.480(6) . ?
C5 C7 1.502(5) . ?
C5 H5 0.9800 . ?
C6 C8 1.546(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O6 1.228(5) . ?
C7 O5 1.285(5) . ?
C8 O8 1.217(5) . ?
C8 O7 1.247(5) . ?
C8 Co1 2.511(4) 4_566 ?
C9 N2 1.295(5) . ?
C9 N1 1.305(5) . ?
C9 H9 0.9300 . ?
N2 C11 1.304(6) . ?
N2 C13 1.455(5) . ?
C11 C12 1.350(6) . ?
C11 H11 0.9300 . ?
C12 N1 1.380(5) . ?
C12 H12 0.9300 . ?
C13 C43 1.520(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N4 1.335(5) . ?
C14 C15 1.364(6) . ?
C14 H14 0.9300 . ?
C15 N3 1.337(5) . ?
C15 H15 0.9300 . ?
N3 C17 1.275(5) . ?
N3 C18 1.436(5) . ?
C17 N4 1.319(5) . ?
C17 H17 0.9300 . ?
C18 C60 1.478(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C22 C23 1.336(6) . ?
C22 N5 1.366(5) . ?
C22 H22 0.9300 . ?
C23 N6 1.330(6) . ?
C23 H23 0.9300 . ?
N6 C25 1.311(6) . ?
N6 C26 1.463(5) . ?
C25 N5 1.311(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.482(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C46 1.353(6) . ?
C27 C45 1.405(7) . ?
C28 C29 1.343(6) . ?
C28 N8 1.373(6) . ?
C28 H28 0.9300 . ?
C29 N7 1.348(6) . ?
C29 H29 0.9300 . ?
N7 C31 1.286(5) . ?
N7 C32 1.437(6) . ?
C31 N8 1.314(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.519(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C40 1.347(7) . ?
C33 C41 1.382(6) . ?
C40 C46 1.394(6) . ?
C40 H40 0.9300 . ?
C41 C45 1.371(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.355(6) . ?
C42 C44 1.376(6) 3_657 ?
C42 H42 0.9300 . ?
C43 C44 1.355(6) . ?
C44 C42 1.376(6) 3_657 ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C60 C61 1.373(7) . ?
C60 C62 1.404(6) . ?
C61 C62 1.370(6) 3_756 ?
C61 H61 0.9300 . ?
C62 C61 1.370(6) 3_756 ?
C62 H62 0.9300 . ?
Co1 O1 1.974(3) . ?
Co1 O8 2.006(3) 4_665 ?
Co1 N5 2.015(3) . ?
Co1 N8 2.027(4) 3_756 ?
Co1 C8 2.511(4) 4_665 ?
Co2 O5 1.978(3) 4_565 ?
Co2 O4 1.995(3) . ?
Co2 N4 2.010(3) . ?
Co2 N1 2.012(3) . ?
N8 Co1 2.027(4) 3_756 ?
O5 Co2 1.978(3) 4_666 ?
O8 Co1 2.006(3) 4_566 ?
O9 H9A 0.8502 . ?
O9 H9B 0.8501 . ?
O10 H10B 0.8500 . ?
O10 H10D 0.8499 . ?
O11 H11D 0.8500 . ?
O11 H11B 0.8501 . ?
O12 H12B 0.8501 . ?
O12 H12C 0.8500 . ?
O13 H13E 0.8500 . ?
O13 H13D 0.8499 . ?
O14 H14A 0.8500 . ?
O14 H14C 0.8501 . ?
O15 H15C 0.8500 . ?
O15 H15A 0.8499 . ?
O16 H16A 0.8498 . ?
O16 H16B 0.8501 . ?

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
O2 C1 O1 124.0(3) . . ?
O2 C1 C2 120.2(4) . . ?
O1 C1 C2 115.6(3) . . ?
C1 C2 C3 114.6(3) . . ?
C1 C2 H2A 108.6 . . ?
C3 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C3 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
C4 C3 C2 111.2(3) . . ?
C4 C3 C5 110.0(3) . . ?
C2 C3 C5 108.5(3) . . ?
C4 C3 H3 109.0 . . ?
C2 C3 H3 109.0 . . ?
C5 C3 H3 109.0 . . ?
O3 C4 O4 121.0(4) . . ?
O3 C4 C3 120.3(4) . . ?
O4 C4 C3 118.6(4) . . ?
C6 C5 C7 110.8(3) . . ?
C6 C5 C3 115.6(3) . . ?
C7 C5 C3 110.6(3) . . ?
C6 C5 H5 106.4 . . ?
C7 C5 H5 106.4 . . ?
C3 C5 H5 106.4 . . ?
C5 C6 C8 115.1(4) . . ?
C5 C6 H6A 108.5 . . ?
C8 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C8 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
O6 C7 O5 121.5(4) . . ?
O6 C7 C5 120.6(4) . . ?
O5 C7 C5 117.8(4) . . ?
O8 C8 O7 123.4(4) . . ?
O8 C8 C6 118.5(4) . . ?
O7 C8 C6 118.0(4) . . ?
O8 C8 Co1 52.0(2) . 4_566 ?
O7 C8 Co1 71.5(2) . 4_566 ?
C6 C8 Co1 170.4(3) . 4_566 ?
N2 C9 N1 114.6(4) . . ?
N2 C9 H9 122.7 . . ?
N1 C9 H9 122.7 . . ?
C9 N2 C11 107.0(3) . . ?
C9 N2 C13 128.0(4) . . ?
C11 N2 C13 125.0(4) . . ?
N2 C11 C12 107.5(4) . . ?
N2 C11 H11 126.2 . . ?
C12 C11 H11 126.2 . . ?
C11 C12 N1 108.8(4) . . ?
C11 C12 H12 125.6 . . ?
N1 C12 H12 125.6 . . ?
N2 C13 C43 113.3(3) . . ?
N2 C13 H13A 108.9 . . ?
C43 C13 H13A 108.9 . . ?
N2 C13 H13B 108.9 . . ?
C43 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 108.4(4) . . ?
N4 C14 H14 125.8 . . ?
C15 C14 H14 125.8 . . ?
N3 C15 C14 107.4(4) . . ?
N3 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
C17 N3 C15 105.4(3) . . ?
C17 N3 C18 129.8(4) . . ?
C15 N3 C18 124.2(4) . . ?
N3 C17 N4 114.9(3) . . ?
N3 C17 H17 122.5 . . ?
N4 C17 H17 122.5 . . ?
N3 C18 C60 114.7(4) . . ?
N3 C18 H18A 108.6 . . ?
C60 C18 H18A 108.6 . . ?
N3 C18 H18B 108.6 . . ?
C60 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C23 C22 N5 108.0(4) . . ?
C23 C22 H22 126.0 . . ?
N5 C22 H22 126.0 . . ?
N6 C23 C22 109.1(4) . . ?
N6 C23 H23 125.5 . . ?
C22 C23 H23 125.5 . . ?
C25 N6 C23 105.2(4) . . ?
C25 N6 C26 127.4(4) . . ?
C23 N6 C26 127.4(4) . . ?
N5 C25 N6 113.5(4) . . ?
N5 C25 H25 123.2 . . ?
N6 C25 H25 123.2 . . ?
N6 C26 C27 114.0(4) . . ?
N6 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N6 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C46 C27 C45 117.8(4) . . ?
C46 C27 C26 121.2(5) . . ?
C45 C27 C26 121.0(4) . . ?
C29 C28 N8 107.7(4) . . ?
C29 C28 H28 126.2 . . ?
N8 C28 H28 126.2 . . ?
C28 C29 N7 107.8(4) . . ?
C28 C29 H29 126.1 . . ?
N7 C29 H29 126.1 . . ?
C31 N7 C29 106.5(4) . . ?
C31 N7 C32 127.5(4) . . ?
C29 N7 C32 125.8(4) . . ?
N7 C31 N8 113.4(4) . . ?
N7 C31 H31 123.3 . . ?
N8 C31 H31 123.3 . . ?
N7 C32 C33 114.6(4) . . ?
N7 C32 H32A 108.6 . . ?
C33 C32 H32A 108.6 . . ?
N7 C32 H32B 108.6 . . ?
C33 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C40 C33 C41 117.8(4) . . ?
C40 C33 C32 123.9(4) . . ?
C41 C33 C32 118.3(5) . . ?
C33 C40 C46 121.7(4) . . ?
C33 C40 H40 119.2 . . ?
C46 C40 H40 119.2 . . ?
C45 C41 C33 121.6(5) . . ?
C45 C41 H41 119.2 . . ?
C33 C41 H41 119.2 . . ?
C43 C42 C44 122.2(5) . 3_657 ?
C43 C42 H42 118.9 . . ?
C44 C42 H42 118.9 3_657 . ?
C44 C43 C42 118.5(4) . . ?
C44 C43 C13 120.9(4) . . ?
C42 C43 C13 120.7(4) . . ?
C43 C44 C42 119.3(4) . 3_657 ?
C43 C44 H44 120.3 . . ?
C42 C44 H44 120.3 3_657 . ?
C41 C45 C27 120.1(4) . . ?
C41 C45 H45 119.9 . . ?
C27 C45 H45 119.9 . . ?
C27 C46 C40 121.0(5) . . ?
C27 C46 H46 119.5 . . ?
C40 C46 H46 119.5 . . ?
C61 C60 C62 118.3(4) . . ?
C61 C60 C18 121.1(4) . . ?
C62 C60 C18 120.5(5) . . ?
C62 C61 C60 120.0(4) 3_756 . ?
C62 C61 H61 120.0 3_756 . ?
C60 C61 H61 120.0 . . ?
C61 C62 C60 121.7(4) 3_756 . ?
C61 C62 H62 119.2 3_756 . ?
C60 C62 H62 119.2 . . ?
O1 Co1 O8 109.61(12) . 4_665 ?
O1 Co1 N5 103.05(12) . . ?
O8 Co1 N5 122.81(12) 4_665 . ?
O1 Co1 N8 94.99(13) . 3_756 ?
O8 Co1 N8 105.39(13) 4_665 3_756 ?
N5 Co1 N8 117.19(14) . 3_756 ?
O1 Co1 C8 138.00(13) . 4_665 ?
O8 Co1 C8 28.56(12) 4_665 4_665 ?
N5 Co1 C8 107.63(13) . 4_665 ?
N8 Co1 C8 95.79(14) 3_756 4_665 ?
O5 Co2 O4 96.66(12) 4_565 . ?
O5 Co2 N4 114.15(13) 4_565 . ?
O4 Co2 N4 117.24(14) . . ?
O5 Co2 N1 110.26(13) 4_565 . ?
O4 Co2 N1 104.73(11) . . ?
N4 Co2 N1 112.45(14) . . ?
C9 N1 C12 102.1(3) . . ?
C9 N1 Co2 126.7(3) . . ?
C12 N1 Co2 130.3(3) . . ?
C17 N4 C14 103.7(3) . . ?
C17 N4 Co2 126.6(3) . . ?
C14 N4 Co2 129.5(3) . . ?
C25 N5 C22 104.2(3) . . ?
C25 N5 Co1 126.8(3) . . ?
C22 N5 Co1 128.7(3) . . ?
C31 N8 C28 104.5(4) . . ?
C31 N8 Co1 128.5(3) . 3_756 ?
C28 N8 Co1 126.5(3) . 3_756 ?
C1 O1 Co1 116.5(2) . . ?
C4 O4 Co2 109.0(3) . . ?
C7 O5 Co2 114.9(3) . 4_666 ?
C8 O8 Co1 99.4(3) . 4_566 ?
H9A O9 H9B 109.7 . . ?
H10B O10 H10D 109.8 . . ?
H11D O11 H11B 109.5 . . ?
H12B O12 H12C 109.8 . . ?
H13E O13 H13D 109.8 . . ?
H14A O14 H14C 109.5 . . ?
H15C O15 H15A 109.8 . . ?
H16A O16 H16B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.251
_refine_diff_density_min         -1.337
_refine_diff_density_rms         0.072