# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global
#TrackingRef '- Revised Complexes 1-7.cif'

_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       wangxiuli@bhu.edu.cn
_publ_contact_author_name        'Wang, Xiuli'
loop_
_publ_author_name
'Xiuli Wang'
'Bao Mu'
'Hongyan Lin'
'Song Yang'
'Guocheng Liu'
;
Aixiang Tian
;
'Juwen Zhang'

##################################################
data_Complex1
_database_code_depnum_ccdc_archive 'CCDC 834958'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 Co N4 O9, H2 O'
_chemical_formula_sum            'C26 H32 Co N4 O10'
_chemical_formula_weight         619.49

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   'C 2/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                   25.8523(14)
_cell_length_b                   17.0220(14)
_cell_length_c                   13.9949(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.317(2)
_cell_angle_gamma                90.00
_cell_volume                     5775.4(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.7347
_cell_measurement_theta_max      27.7661

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2584
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47299
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.86
_reflns_number_total             6887
_reflns_number_gt                6264
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0443P)^2^+5.9279P] 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         6836
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0296
_refine_ls_wR_factor_ref         0.0833
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.003
_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 0.80473(6) 0.93022(10) 0.32453(12) 0.0399(3) Uani 1 1 d . . .
H1 H 0.7810 0.9260 0.3614 0.048 Uiso 1 1 calc R . .
C2 C 0.80742(7) 1.00057(10) 0.27779(13) 0.0436(4) Uani 1 1 d . . .
H2 H 0.7856 1.0426 0.2832 0.052 Uiso 1 1 calc R . .
C3 C 0.84248(7) 1.00916(9) 0.22275(12) 0.0399(3) Uani 1 1 d . . .
H3 H 0.8445 1.0562 0.1903 0.048 Uiso 1 1 calc R . .
C4 C 0.87457(6) 0.94476(8) 0.21794(10) 0.0313(3) Uani 1 1 d . . .
C5 C 0.86895(6) 0.87554(8) 0.26639(11) 0.0317(3) Uani 1 1 d . . .
H5 H 0.8901 0.8324 0.2619 0.038 Uiso 1 1 calc R . .
C6 C 0.92581(7) 1.00123(9) 0.11441(13) 0.0412(3) Uani 1 1 d . . .
C7 C 0.97157(6) 0.98321(9) 0.07299(12) 0.0389(3) Uani 1 1 d . . .
H7 H 0.9920 0.9370 0.1083 0.047 Uiso 1 1 calc R . .
C8 C 0.94529(7) 0.96453(11) -0.04016(13) 0.0451(4) Uani 1 1 d . . .
H8A H 0.9226 1.0085 -0.0746 0.054 Uiso 1 1 calc R . .
H8B H 0.9216 0.9190 -0.0488 0.054 Uiso 1 1 calc R . .
C9 C 0.98871(7) 0.94823(11) -0.08878(14) 0.0460(4) Uani 1 1 d . . .
H9A H 1.0091 0.9012 -0.0589 0.055 Uiso 1 1 calc R . .
H9B H 0.9706 0.9390 -0.1612 0.055 Uiso 1 1 calc R . .
C10 C 0.79911(6) 0.58706(9) 0.43493(12) 0.0409(3) Uani 1 1 d . . .
H10 H 0.7766 0.5919 0.3670 0.049 Uiso 1 1 calc R . .
C11 C 0.79724(8) 0.51839(10) 0.48564(14) 0.0530(5) Uani 1 1 d . . .
H11 H 0.7733 0.4784 0.4522 0.064 Uiso 1 1 calc R . .
C12 C 0.83088(8) 0.50874(10) 0.58622(13) 0.0487(4) Uani 1 1 d . . .
H12 H 0.8298 0.4630 0.6217 0.058 Uiso 1 1 calc R . .
C13 C 0.86633(6) 0.56986(8) 0.63222(10) 0.0340(3) Uani 1 1 d . . .
C14 C 0.86472(5) 0.63804(8) 0.57655(10) 0.0301(3) Uani 1 1 d . . .
H14 H 0.8876 0.6795 0.6086 0.036 Uiso 1 1 calc R . .
C15 C 0.91277(7) 0.51292(9) 0.80339(12) 0.0443(4) Uani 1 1 d . . .
C16 C 0.96135(7) 0.52686(9) 0.90076(11) 0.0442(4) Uani 1 1 d . . .
H16 H 0.9746 0.5807 0.8998 0.053 Uiso 1 1 calc R . .
C17 C 0.94351(8) 0.51776(14) 0.99233(13) 0.0561(5) Uani 1 1 d . . .
H17A H 0.9280 0.4658 0.9917 0.067 Uiso 1 1 calc R . .
H17B H 0.9150 0.5560 0.9883 0.067 Uiso 1 1 calc R . .
C18 C 0.99184(8) 0.52937(13) 1.09187(13) 0.0549(5) Uani 1 1 d . . .
H18A H 1.0051 0.5830 1.0956 0.066 Uiso 1 1 calc R . .
H18B H 0.9794 0.5207 1.1490 0.066 Uiso 1 1 calc R . .
C19 C 0.71387(6) 0.73517(9) 0.26283(11) 0.0328(3) Uani 1 1 d . . .
C20 C 0.67604(6) 0.74663(9) 0.15393(11) 0.0336(3) Uani 1 1 d . . .
C21 C 0.61904(6) 0.74705(8) 0.12928(11) 0.0293(3) Uani 1 1 d . . .
H21 H 0.6040 0.7394 0.1801 0.035 Uiso 1 1 calc R . .
C22 C 0.58432(5) 0.75888(9) 0.02908(10) 0.0313(3) Uani 1 1 d . . .
C23 C 0.60672(7) 0.77243(13) -0.04645(12) 0.0500(4) Uani 1 1 d . . .
H23 H 0.5837 0.7804 -0.1134 0.060 Uiso 1 1 calc R . .
C24 C 0.66343(7) 0.77397(17) -0.02184(14) 0.0675(7) Uani 1 1 d . . .
H24 H 0.6784 0.7840 -0.0722 0.081 Uiso 1 1 calc R . .
C25 C 0.69802(7) 0.76058(14) 0.07752(14) 0.0570(5) Uani 1 1 d . . .
H25 H 0.7361 0.7609 0.0933 0.068 Uiso 1 1 calc R . .
C26 C 0.52250(5) 0.75812(8) 0.00174(10) 0.0291(3) Uani 1 1 d . . .
N1 N 0.83496(5) 0.86756(7) 0.31894(9) 0.0311(2) Uani 1 1 d . . .
N2 N 0.91498(5) 0.94408(7) 0.17142(10) 0.0368(3) Uani 1 1 d . . .
H2A H 0.9350 0.9025 0.1804 0.044 Uiso 1 1 calc R . .
N3 N 0.83208(5) 0.64713(7) 0.47953(8) 0.0294(2) Uani 1 1 d . . .
N4 N 0.90553(6) 0.56859(8) 0.73124(9) 0.0411(3) Uani 1 1 d . . .
H4 H 0.9276 0.6081 0.7479 0.049 Uiso 1 1 calc R . .
O1 O 0.76438(4) 0.72630(7) 0.27654(8) 0.0363(2) Uani 1 1 d . . .
O1W O 0.88631(4) 0.70251(6) 0.33237(8) 0.0330(2) Uani 1 1 d . . .
O2 O 0.69321(5) 0.73640(10) 0.33079(9) 0.0563(4) Uani 1 1 d . . .
O2W O 0.90065(4) 0.79415(6) 0.51701(8) 0.0335(2) Uani 1 1 d . . .
H2WB H 0.9033 0.8410 0.5393 0.040 Uiso 1 1 d R . .
H1WB H 0.9206 0.7085 0.3575 0.040 Uiso 1 1 d R . .
H1WA H 0.8836 0.6530 0.3232 0.040 Uiso 1 1 d R . .
H2WA H 0.9330 0.7761 0.5301 0.040 Uiso 1 1 d R . .
O3 O 0.50351(4) 0.75931(7) 0.07266(8) 0.0400(3) Uani 1 1 d . . .
O3W O 0.78519(4) 0.81621(6) 0.47264(8) 0.0352(2) Uani 1 1 d . . .
H3WA H 0.7510 0.8063 0.4444 0.042 Uiso 1 1 d R . .
H3WB H 0.7946 0.8023 0.5347 0.042 Uiso 1 1 d R . .
O4 O 0.49314(4) 0.75635(7) -0.09087(8) 0.0425(3) Uani 1 1 d . . .
O5 O 0.89940(7) 1.06219(8) 0.09527(14) 0.0737(5) Uani 1 1 d . . .
O6 O 0.88246(7) 0.45595(8) 0.79047(11) 0.0702(5) Uani 1 1 d . . .
Co1 Co 0.833134(6) 0.756419(10) 0.397507(12) 0.02301(6) Uani 1 1 d . . .
O4W O 1.0000 0.67577(10) 0.7500 0.0452(4) Uani 1 2 d S . .
O5W O 1.0000 0.82551(9) 1.2500 0.0363(3) Uani 1 2 d S . .
H5W H 1.0002 0.7980 1.1994 0.044 Uiso 1 1 d R . .
H4W H 0.9986 0.7063 0.7971 0.044 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
C1 0.0359(7) 0.0467(8) 0.0450(8) 0.0162(7) 0.0240(6) 0.0111(6)
C2 0.0430(8) 0.0436(8) 0.0523(9) 0.0199(7) 0.0268(7) 0.0199(7)
C3 0.0434(8) 0.0376(7) 0.0445(8) 0.0190(6) 0.0224(7) 0.0106(6)
C4 0.0322(6) 0.0342(7) 0.0313(6) 0.0093(5) 0.0159(5) 0.0032(5)
C5 0.0340(7) 0.0303(6) 0.0361(7) 0.0071(5) 0.0189(6) 0.0037(5)
C6 0.0455(8) 0.0406(8) 0.0475(8) 0.0189(7) 0.0288(7) 0.0084(6)
C7 0.0412(8) 0.0399(8) 0.0441(8) 0.0190(6) 0.0257(7) 0.0089(6)
C8 0.0383(8) 0.0512(9) 0.0521(9) 0.0030(7) 0.0237(7) -0.0049(7)
C9 0.0466(9) 0.0517(9) 0.0468(9) -0.0009(7) 0.0252(7) -0.0020(7)
C10 0.0400(8) 0.0368(7) 0.0338(7) 0.0047(6) -0.0026(6) -0.0071(6)
C11 0.0546(10) 0.0382(8) 0.0467(9) 0.0059(7) -0.0071(8) -0.0185(7)
C12 0.0561(10) 0.0334(8) 0.0441(9) 0.0121(6) 0.0017(7) -0.0125(7)
C13 0.0367(7) 0.0305(7) 0.0293(6) 0.0075(5) 0.0046(5) -0.0018(5)
C14 0.0299(6) 0.0276(6) 0.0280(6) 0.0041(5) 0.0041(5) -0.0027(5)
C15 0.0539(9) 0.0338(7) 0.0351(7) 0.0125(6) 0.0026(7) -0.0052(7)
C16 0.0554(9) 0.0342(7) 0.0318(7) 0.0126(6) 0.0008(7) -0.0077(7)
C17 0.0466(10) 0.0764(13) 0.0398(9) -0.0012(8) 0.0081(7) 0.0042(9)
C18 0.0533(10) 0.0753(13) 0.0333(8) -0.0011(8) 0.0114(7) -0.0005(9)
C19 0.0232(6) 0.0431(7) 0.0269(6) 0.0043(5) 0.0021(5) -0.0002(5)
C20 0.0207(6) 0.0499(8) 0.0263(6) 0.0021(5) 0.0032(5) 0.0004(5)
C21 0.0212(6) 0.0401(7) 0.0253(6) 0.0003(5) 0.0062(5) -0.0014(5)
C22 0.0199(6) 0.0453(8) 0.0262(6) -0.0013(5) 0.0050(5) -0.0007(5)
C23 0.0269(7) 0.0945(14) 0.0256(7) 0.0068(8) 0.0054(6) 0.0021(8)
C24 0.0307(8) 0.141(2) 0.0340(8) 0.0150(11) 0.0151(7) 0.0030(11)
C25 0.0208(7) 0.1120(17) 0.0374(9) 0.0095(9) 0.0089(6) 0.0027(8)
C26 0.0201(6) 0.0379(7) 0.0265(6) -0.0035(5) 0.0045(5) 0.0006(5)
N1 0.0301(5) 0.0338(6) 0.0327(6) 0.0094(5) 0.0150(5) 0.0024(4)
N2 0.0423(7) 0.0334(6) 0.0450(7) 0.0152(5) 0.0283(6) 0.0078(5)
N3 0.0276(5) 0.0295(5) 0.0273(5) 0.0049(4) 0.0046(4) -0.0002(4)
N4 0.0493(7) 0.0329(6) 0.0299(6) 0.0103(5) -0.0003(5) -0.0096(5)
O1 0.0206(4) 0.0503(6) 0.0314(5) 0.0017(4) 0.0006(4) 0.0012(4)
O1W 0.0253(4) 0.0312(5) 0.0419(5) -0.0050(4) 0.0110(4) 0.0019(4)
O2 0.0299(6) 0.1092(11) 0.0276(5) 0.0102(6) 0.0069(5) 0.0058(6)
O2W 0.0235(4) 0.0295(5) 0.0415(5) -0.0080(4) 0.0037(4) -0.0014(4)
O3 0.0240(5) 0.0666(7) 0.0293(5) -0.0062(5) 0.0092(4) -0.0046(4)
O3W 0.0316(5) 0.0445(6) 0.0340(5) 0.0079(4) 0.0168(4) 0.0024(4)
O4 0.0218(5) 0.0750(8) 0.0264(5) -0.0062(5) 0.0028(4) 0.0041(4)
O5 0.0832(10) 0.0575(8) 0.1130(12) 0.0545(8) 0.0753(10) 0.0352(7)
O6 0.0831(10) 0.0485(7) 0.0528(8) 0.0257(6) -0.0095(7) -0.0275(7)
Co1 0.01766(9) 0.02702(10) 0.02279(9) 0.00330(6) 0.00505(7) -0.00008(6)
O4W 0.0588(10) 0.0443(9) 0.0305(7) 0.000 0.0130(7) 0.000
O5W 0.0430(8) 0.0358(7) 0.0329(7) 0.000 0.0165(6) 0.000

_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 1.3404(19) . ?
C1 C2 1.378(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.3920(18) . ?
C4 N2 1.4098(17) . ?
C5 N1 1.3343(16) . ?
C5 H5 0.9300 . ?
C6 O5 1.2196(19) . ?
C6 N2 1.3477(17) . ?
C6 C7 1.519(2) . ?
C7 C9 1.519(2) 5_775 ?
C7 C8 1.524(2) . ?
C7 H7 0.9800 . ?
C8 C9 1.527(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C7 1.519(2) 5_775 ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N3 1.3386(18) . ?
C10 C11 1.377(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.3902(18) . ?
C13 N4 1.4045(18) . ?
C14 N3 1.3356(16) . ?
C14 H14 0.9300 . ?
C15 O6 1.220(2) . ?
C15 N4 1.3496(18) . ?
C15 C16 1.517(2) . ?
C16 C17 1.513(2) . ?
C16 C18 1.518(3) 5_767 ?
C16 H16 0.9800 . ?
C17 C18 1.527(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C16 1.518(3) 5_767 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O2 1.2423(19) . ?
C19 O1 1.2612(17) . ?
C19 C20 1.5107(19) . ?
C20 C21 1.3920(19) . ?
C20 C25 1.395(2) . ?
C21 C22 1.3923(19) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(2) . ?
C22 C26 1.5087(18) . ?
C23 C24 1.385(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.386(2) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 O3 1.2511(18) . ?
C26 O4 1.2545(17) . ?
N1 Co1 2.1969(11) . ?
N2 H2A 0.8600 . ?
N3 Co1 2.1911(11) . ?
N4 H4 0.8600 . ?
O1 Co1 2.0490(10) . ?
O1W Co1 2.1056(10) . ?
O1W H1WB 0.8397 . ?
O1W H1WA 0.8520 . ?
O2W Co1 2.0565(9) . ?
O2W H2WB 0.8499 . ?
O2W H2WA 0.8500 . ?
O3W Co1 2.1407(10) . ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8501 . ?
O4W H4W 0.8500 . ?
O5W H5W 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 C2 122.49(13) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 120.41(14) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 117.39(13) . . ?
C2 C3 H3 121.3 . . ?
C4 C3 H3 121.3 . . ?
C3 C4 C5 118.61(12) . . ?
C3 C4 N2 125.38(12) . . ?
C5 C4 N2 115.94(12) . . ?
N1 C5 C4 123.69(13) . . ?
N1 C5 H5 118.2 . . ?
C4 C5 H5 118.2 . . ?
O5 C6 N2 121.92(14) . . ?
O5 C6 C7 122.61(13) . . ?
N2 C6 C7 115.45(13) . . ?
C6 C7 C9 111.47(14) . 5_775 ?
C6 C7 C8 108.26(13) . . ?
C9 C7 C8 110.27(12) 5_775 . ?
C6 C7 H7 108.9 . . ?
C9 C7 H7 108.9 5_775 . ?
C8 C7 H7 108.9 . . ?
C7 C8 C9 111.67(14) . . ?
C7 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C7 C9 C8 111.10(14) 5_775 . ?
C7 C9 H9A 109.4 5_775 . ?
C8 C9 H9A 109.4 . . ?
C7 C9 H9B 109.4 5_775 . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N3 C10 C11 122.59(14) . . ?
N3 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 120.19(15) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 117.60(14) . . ?
C11 C12 H12 121.2 . . ?
C13 C12 H12 121.2 . . ?
C12 C13 C14 118.63(13) . . ?
C12 C13 N4 125.45(13) . . ?
C14 C13 N4 115.90(12) . . ?
N3 C14 C13 123.49(12) . . ?
N3 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
O6 C15 N4 122.15(15) . . ?
O6 C15 C16 123.10(13) . . ?
N4 C15 C16 114.75(13) . . ?
C17 C16 C15 110.12(15) . . ?
C17 C16 C18 110.38(14) . 5_767 ?
C15 C16 C18 110.75(15) . 5_767 ?
C17 C16 H16 108.5 . . ?
C15 C16 H16 108.5 . . ?
C18 C16 H16 108.5 5_767 . ?
C16 C17 C18 111.47(16) . . ?
C16 C17 H17A 109.3 . . ?
C18 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C18 C17 H17B 109.3 . . ?
H17A C17 H17B 108.0 . . ?
C16 C18 C17 111.15(16) 5_767 . ?
C16 C18 H18A 109.4 5_767 . ?
C17 C18 H18A 109.4 . . ?
C16 C18 H18B 109.4 5_767 . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
O2 C19 O1 125.68(13) . . ?
O2 C19 C20 118.06(13) . . ?
O1 C19 C20 116.26(13) . . ?
C21 C20 C25 119.16(13) . . ?
C21 C20 C19 120.63(13) . . ?
C25 C20 C19 120.14(13) . . ?
C20 C21 C22 120.47(13) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C23 C22 C21 119.81(13) . . ?
C23 C22 C26 119.54(13) . . ?
C21 C22 C26 120.65(12) . . ?
C24 C23 C22 119.92(15) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.31(16) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C20 120.30(15) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O3 C26 O4 123.83(13) . . ?
O3 C26 C22 118.14(12) . . ?
O4 C26 C22 118.03(12) . . ?
C5 N1 C1 117.40(12) . . ?
C5 N1 Co1 119.74(9) . . ?
C1 N1 Co1 122.80(9) . . ?
C6 N2 C4 127.37(13) . . ?
C6 N2 H2A 116.3 . . ?
C4 N2 H2A 116.3 . . ?
C14 N3 C10 117.43(12) . . ?
C14 N3 Co1 120.84(9) . . ?
C10 N3 Co1 121.73(9) . . ?
C15 N4 C13 127.89(13) . . ?
C15 N4 H4 116.1 . . ?
C13 N4 H4 116.1 . . ?
C19 O1 Co1 130.62(10) . . ?
Co1 O1W H1WB 121.3 . . ?
Co1 O1W H1WA 117.7 . . ?
H1WB O1W H1WA 101.7 . . ?
Co1 O2W H2WB 121.9 . . ?
Co1 O2W H2WA 123.8 . . ?
H2WB O2W H2WA 108.2 . . ?
Co1 O3W H3WA 111.3 . . ?
Co1 O3W H3WB 111.1 . . ?
H3WA O3W H3WB 107.7 . . ?
O1 Co1 O2W 176.28(4) . . ?
O1 Co1 O1W 92.45(4) . . ?
O2W Co1 O1W 89.47(4) . . ?
O1 Co1 O3W 92.33(4) . . ?
O2W Co1 O3W 85.68(4) . . ?
O1W Co1 O3W 175.06(4) . . ?
O1 Co1 N3 93.18(4) . . ?
O2W Co1 N3 90.03(4) . . ?
O1W Co1 N3 89.17(4) . . ?
O3W Co1 N3 91.81(4) . . ?
O1 Co1 N1 88.00(4) . . ?
O2W Co1 N1 88.76(4) . . ?
O1W Co1 N1 91.60(4) . . ?
O3W Co1 N1 87.31(4) . . ?
N3 Co1 N1 178.56(4) . . ?

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 -0.4(3) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
C2 C3 C4 N2 -175.62(15) . . . . ?
C3 C4 C5 N1 -1.1(2) . . . . ?
N2 C4 C5 N1 176.10(13) . . . . ?
O5 C6 C7 C9 48.4(2) . . . 5_775 ?
N2 C6 C7 C9 -133.65(16) . . . 5_775 ?
O5 C6 C7 C8 -73.0(2) . . . . ?
N2 C6 C7 C8 104.90(17) . . . . ?
C6 C7 C8 C9 178.16(14) . . . . ?
C9 C7 C8 C9 56.0(2) 5_775 . . . ?
C7 C8 C9 C7 -56.4(2) . . . 5_775 ?
N3 C10 C11 C12 -1.1(3) . . . . ?
C10 C11 C12 C13 -0.8(3) . . . . ?
C11 C12 C13 C14 2.4(3) . . . . ?
C11 C12 C13 N4 -176.01(18) . . . . ?
C12 C13 C14 N3 -2.3(2) . . . . ?
N4 C13 C14 N3 176.17(14) . . . . ?
O6 C15 C16 C17 -49.3(3) . . . . ?
N4 C15 C16 C17 130.85(18) . . . . ?
O6 C15 C16 C18 73.0(2) . . . 5_767 ?
N4 C15 C16 C18 -106.79(18) . . . 5_767 ?
C15 C16 C17 C18 178.55(16) . . . . ?
C18 C16 C17 C18 56.0(2) 5_767 . . . ?
C16 C17 C18 C16 -56.4(2) . . . 5_767 ?
O2 C19 C20 C21 -9.2(2) . . . . ?
O1 C19 C20 C21 171.89(14) . . . . ?
O2 C19 C20 C25 167.85(18) . . . . ?
O1 C19 C20 C25 -11.1(2) . . . . ?
C25 C20 C21 C22 1.9(2) . . . . ?
C19 C20 C21 C22 178.97(13) . . . . ?
C20 C21 C22 C23 -1.7(2) . . . . ?
C20 C21 C22 C26 179.04(13) . . . . ?
C21 C22 C23 C24 0.1(3) . . . . ?
C26 C22 C23 C24 179.4(2) . . . . ?
C22 C23 C24 C25 1.2(4) . . . . ?
C23 C24 C25 C20 -1.0(4) . . . . ?
C21 C20 C25 C24 -0.6(3) . . . . ?
C19 C20 C25 C24 -177.6(2) . . . . ?
C23 C22 C26 O3 -167.98(16) . . . . ?
C21 C22 C26 O3 11.3(2) . . . . ?
C23 C22 C26 O4 12.0(2) . . . . ?
C21 C22 C26 O4 -168.73(14) . . . . ?
C4 C5 N1 C1 0.1(2) . . . . ?
C4 C5 N1 Co1 -177.17(11) . . . . ?
C2 C1 N1 C5 0.6(2) . . . . ?
C2 C1 N1 Co1 177.82(13) . . . . ?
O5 C6 N2 C4 -1.2(3) . . . . ?
C7 C6 N2 C4 -179.21(15) . . . . ?
C3 C4 N2 C6 -7.8(3) . . . . ?
C5 C4 N2 C6 175.18(16) . . . . ?
C13 C14 N3 C10 0.5(2) . . . . ?
C13 C14 N3 Co1 -179.28(11) . . . . ?
C11 C10 N3 C14 1.2(2) . . . . ?
C11 C10 N3 Co1 -178.98(15) . . . . ?
O6 C15 N4 C13 -3.4(3) . . . . ?
C16 C15 N4 C13 176.41(16) . . . . ?
C12 C13 N4 C15 -7.2(3) . . . . ?
C14 C13 N4 C15 174.37(17) . . . . ?
O2 C19 O1 Co1 -29.6(2) . . . . ?
C20 C19 O1 Co1 149.28(11) . . . . ?
C19 O1 Co1 O2W -63.8(7) . . . . ?
C19 O1 Co1 O1W 175.12(13) . . . . ?
C19 O1 Co1 O3W -6.14(13) . . . . ?
C19 O1 Co1 N3 85.81(13) . . . . ?
C19 O1 Co1 N1 -93.36(13) . . . . ?
C14 N3 Co1 O1 -169.56(11) . . . . ?
C10 N3 Co1 O1 10.62(12) . . . . ?
C14 N3 Co1 O2W 8.56(11) . . . . ?
C10 N3 Co1 O2W -171.26(12) . . . . ?
C14 N3 Co1 O1W 98.03(11) . . . . ?
C10 N3 Co1 O1W -81.78(12) . . . . ?
C14 N3 Co1 O3W -77.12(11) . . . . ?
C10 N3 Co1 O3W 103.06(12) . . . . ?
C14 N3 Co1 N1 -24.6(17) . . . . ?
C10 N3 Co1 N1 155.6(16) . . . . ?
C5 N1 Co1 O1 -99.00(11) . . . . ?
C1 N1 Co1 O1 83.85(12) . . . . ?
C5 N1 Co1 O2W 82.84(11) . . . . ?
C1 N1 Co1 O2W -94.31(12) . . . . ?
C5 N1 Co1 O1W -6.60(11) . . . . ?
C1 N1 Co1 O1W 176.25(12) . . . . ?
C5 N1 Co1 O3W 168.57(11) . . . . ?
C1 N1 Co1 O3W -8.58(12) . . . . ?
C5 N1 Co1 N3 116.0(16) . . . . ?
C1 N1 Co1 N3 -61.1(17) . . . . ?

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
N4 H4 O4W 0.86 2.19 2.9860(17) 154.0 .
O3W H3WA O2 0.85 2.13 2.8571(17) 143.7 .
N2 H2A O5W 0.86 2.09 2.9044(16) 158.7 1_554
O2W H2WB O5 0.85 1.84 2.6842(15) 170.3 6_576
O1W H1WB O4 0.84 1.86 2.6856(14) 168.2 8_566
O1W H1WA O6 0.85 1.91 2.7548(16) 172.6 6_565
O2W H2WA O3 0.85 1.81 2.6585(14) 173.6 8_566
O3W H3WB O2 0.85 1.91 2.7594(15) 172.4 7_666
O5W H5W O4 0.85 1.84 2.6845(13) 174.4 7_666
O4W H4W O3 0.85 1.93 2.7468(13) 159.9 7_666

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.86
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.061

##################################################
data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 834959'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 Co N4 O7, H2 O'
_chemical_formula_sum            'C26 H28 Co N4 O8 '
_chemical_formula_weight         583.44

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 21 21 21 '

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

_cell_length_a                   11.8673(6)
_cell_length_b                   11.8673(6)
_cell_length_c                   18.2622(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2571.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5279
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      24.79

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'CCD area detector'
_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            11752
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.50
_reflns_number_total             2719
_reflns_number_gt                1848
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0000P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(19)
_refine_ls_number_reflns         2153
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0510
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.10768(5) 1.15369(4) 0.21138(3) 0.02794(12) Uani 1 1 d . . .
O1 O -0.0326(2) 1.0404(2) 0.21062(15) 0.0357(6) Uani 1 1 d . . .
N1 N 0.2310(3) 1.0668(3) 0.14987(17) 0.0330(8) Uani 1 1 d . . .
C1 C 0.3590(4) 0.7121(3) 0.0473(2) 0.0372(11) Uani 1 1 d . . .
O1W O 0.0658(3) 0.7243(5) 0.09624(19) 0.1168(19) Uani 1 1 d . . .
H1WA H 0.0179 0.7238 0.0616 0.140 Uiso 1 1 d R . .
H1WB H 0.0281 0.7392 0.1436 0.140 Uiso 1 1 d R . .
O2 O -0.0528(2) 1.2110(2) 0.25385(15) 0.0400(7) Uani 1 1 d . . .
N2 N 0.1755(3) 1.0808(2) 0.31168(15) 0.0284(7) Uani 1 1 d . . .
C2 C -0.0934(4) 1.1157(3) 0.23892(18) 0.0286(9) Uani 1 1 d . . .
O2W O 0.0458(2) 1.2321(2) 0.10845(13) 0.0321(6) Uani 1 1 d . . .
O3 O -0.1989(2) 0.7965(2) 0.26986(13) 0.0360(7) Uani 1 1 d . . .
N3 N 0.2848(3) 0.7871(3) 0.07715(17) 0.0350(8) Uani 1 1 d . . .
H3A H 0.2190 0.7616 0.0879 0.042 Uiso 1 1 calc R . .
C3 C 0.2566(3) 0.7366(3) 0.44424(19) 0.0289(9) Uani 1 1 d . . .
O4 O 0.3495(3) 0.7623(2) 0.46849(15) 0.0463(8) Uani 1 1 d . . .
N4 N 0.1894(3) 0.8103(2) 0.40824(15) 0.0299(7) Uani 1 1 d . . .
H4A H 0.1246 0.7858 0.3945 0.036 Uiso 1 1 calc R . .
C4 C -0.1812(3) 0.8945(3) 0.2935(2) 0.0294(8) Uani 1 1 d . . .
O5 O -0.1119(3) 0.9209(2) 0.34195(13) 0.0378(6) Uani 1 1 d . . .
C5 C 0.1885(4) 0.4049(3) 0.5350(2) 0.0330(10) Uani 1 1 d . . .
H5 H 0.2421 0.4218 0.5744 0.040 Uiso 1 1 calc R . .
O6 O 0.4551(3) 0.7380(2) 0.03164(17) 0.0504(8) Uani 1 1 d . . .
C6 C 0.2071(3) 0.6192(3) 0.45327(19) 0.0294(9) Uani 1 1 d . . .
H6 H 0.1538 0.6060 0.4132 0.035 Uiso 1 1 calc R . .
C7 C 0.0962(4) 0.4922(3) 0.5364(2) 0.0349(9) Uani 1 1 d . . .
H7A H 0.0568 0.4879 0.5829 0.042 Uiso 1 1 calc R . .
H7B H 0.0424 0.4760 0.4979 0.042 Uiso 1 1 calc R . .
C8 C 0.2510(4) 0.4108(3) 0.4616(2) 0.0365(10) Uani 1 1 d . . .
H8A H 0.3119 0.3562 0.4612 0.044 Uiso 1 1 calc R . .
H8B H 0.1996 0.3921 0.4221 0.044 Uiso 1 1 calc R . .
C9 C 0.1426(3) 0.6111(3) 0.52607(19) 0.0331(10) Uani 1 1 d . . .
H9B H 0.1926 0.6295 0.5663 0.040 Uiso 1 1 calc R . .
H9A H 0.0810 0.6648 0.5262 0.040 Uiso 1 1 calc R . .
C10 C 0.2989(4) 0.5293(3) 0.4494(2) 0.0371(10) Uani 1 1 d . . .
H10B H 0.3555 0.5448 0.4864 0.045 Uiso 1 1 calc R . .
H10A H 0.3351 0.5325 0.4019 0.045 Uiso 1 1 calc R . .
C11 C 0.4032(4) 1.0756(3) 0.0837(2) 0.0436(11) Uani 1 1 d . . .
H11 H 0.4636 1.1188 0.0674 0.052 Uiso 1 1 calc R . .
C12 C 0.2230(4) 0.9568(3) 0.1332(2) 0.0343(10) Uani 1 1 d . . .
H12 H 0.1609 0.9165 0.1498 0.041 Uiso 1 1 calc R . .
C13 C 0.3969(4) 0.9620(3) 0.0669(2) 0.0416(10) Uani 1 1 d . . .
H13 H 0.4530 0.9272 0.0394 0.050 Uiso 1 1 calc R . .
C14 C 0.3192(4) 1.1236(3) 0.1247(2) 0.0362(10) Uani 1 1 d . . .
H14 H 0.3244 1.2001 0.1355 0.043 Uiso 1 1 calc R . .
C15 C 0.3043(4) 0.9010(3) 0.0921(2) 0.0326(9) Uani 1 1 d . . .
C16 C -0.3739(4) 0.9677(3) 0.2668(2) 0.0397(10) Uani 1 1 d . . .
H16 H -0.4008 0.8950 0.2745 0.048 Uiso 1 1 calc R . .
C17 C -0.2580(3) 0.9865(3) 0.26663(18) 0.0283(8) Uani 1 1 d . . .
C18 C -0.2932(4) 1.1815(3) 0.2411(2) 0.0406(11) Uani 1 1 d . . .
H18 H -0.2670 1.2541 0.2323 0.049 Uiso 1 1 calc R . .
C19 C -0.4499(4) 1.0549(4) 0.2558(2) 0.0512(12) Uani 1 1 d . . .
H19 H -0.5271 1.0414 0.2564 0.061 Uiso 1 1 calc R . .
C20 C -0.2161(3) 1.0953(3) 0.25092(18) 0.0294(9) Uani 1 1 d . . .
C21 C -0.4082(4) 1.1627(4) 0.2438(2) 0.0508(11) Uani 1 1 d . . .
H21 H -0.4578 1.2226 0.2376 0.061 Uiso 1 1 calc R . .
C22 C 0.2527(3) 1.1402(3) 0.3496(2) 0.0357(10) Uani 1 1 d . . .
H22 H 0.2661 1.2145 0.3361 0.043 Uiso 1 1 calc R . .
C23 C 0.1577(3) 0.9744(3) 0.33256(19) 0.0300(9) Uani 1 1 d . . .
H23 H 0.1045 0.9320 0.3072 0.036 Uiso 1 1 calc R . .
C24 C 0.2936(4) 0.9871(3) 0.4282(2) 0.0357(10) Uani 1 1 d . . .
H24 H 0.3333 0.9563 0.4673 0.043 Uiso 1 1 calc R . .
C25 C 0.3121(4) 1.0966(3) 0.4069(2) 0.0392(10) Uani 1 1 d . . .
H25 H 0.3649 1.1407 0.4314 0.047 Uiso 1 1 calc R . .
C26 C 0.2153(3) 0.9235(3) 0.39096(19) 0.0279(9) Uani 1 1 d . . .

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 0.0305(3) 0.0201(2) 0.0333(2) 0.0009(2) -0.0008(2) 0.0005(2)
O1 0.0330(16) 0.0307(13) 0.0435(14) -0.0002(13) 0.0032(14) -0.0003(12)
N1 0.037(2) 0.0252(17) 0.0366(17) -0.0001(13) -0.0022(15) 0.0063(16)
C1 0.044(3) 0.031(2) 0.037(2) -0.0023(18) 0.0041(19) 0.002(2)
O1W 0.048(3) 0.243(6) 0.060(2) 0.034(3) 0.0007(19) -0.014(3)
O2 0.046(2) 0.0248(14) 0.0497(16) -0.0027(12) 0.0045(14) -0.0074(13)
N2 0.032(2) 0.0202(15) 0.0334(16) 0.0036(12) -0.0050(13) -0.0022(14)
C2 0.034(3) 0.0270(19) 0.0250(16) 0.0067(13) -0.0027(17) -0.0024(18)
O2W 0.0306(17) 0.0301(14) 0.0358(14) 0.0013(11) -0.0060(11) -0.0005(12)
O3 0.0417(19) 0.0221(13) 0.0441(15) -0.0025(11) -0.0061(13) 0.0009(12)
N3 0.036(2) 0.0229(16) 0.0466(19) -0.0090(14) 0.0062(16) 0.0008(16)
C3 0.033(3) 0.0268(19) 0.0269(18) 0.0025(16) -0.0022(16) -0.0029(17)
O4 0.042(2) 0.0345(16) 0.0623(19) 0.0156(14) -0.0223(15) -0.0071(14)
N4 0.027(2) 0.0243(16) 0.0388(17) 0.0052(13) -0.0111(14) -0.0029(14)
C4 0.031(2) 0.0275(19) 0.0299(18) -0.0002(17) 0.008(2) -0.0029(16)
O5 0.0446(18) 0.0290(14) 0.0399(14) -0.0001(11) -0.0133(15) -0.0005(15)
C5 0.041(3) 0.024(2) 0.0336(19) 0.0074(15) -0.0065(18) -0.0001(18)
O6 0.044(2) 0.0309(16) 0.076(2) -0.0117(15) 0.0215(16) -0.0024(15)
C6 0.034(3) 0.0231(19) 0.0310(18) 0.0061(15) -0.0082(18) -0.0041(17)
C7 0.038(3) 0.0264(19) 0.040(2) 0.0033(15) 0.0051(19) -0.001(2)
C8 0.037(3) 0.025(2) 0.048(2) 0.0015(17) 0.0049(18) 0.0060(19)
C9 0.034(3) 0.0266(19) 0.039(2) 0.0033(15) 0.0025(17) 0.0042(17)
C10 0.041(3) 0.033(2) 0.037(2) 0.0047(17) 0.008(2) -0.001(2)
C11 0.039(3) 0.028(2) 0.064(3) -0.0013(18) 0.008(2) -0.004(2)
C12 0.039(3) 0.024(2) 0.040(2) -0.0004(16) 0.0016(18) -0.0010(19)
C13 0.040(3) 0.032(2) 0.053(2) -0.0089(17) 0.005(2) 0.006(2)
C14 0.036(3) 0.022(2) 0.051(2) -0.0007(16) 0.004(2) 0.0003(18)
C15 0.031(3) 0.027(2) 0.040(2) -0.0043(16) -0.0031(18) 0.0020(18)
C16 0.032(3) 0.040(2) 0.047(2) 0.0041(17) -0.0013(18) -0.004(2)
C17 0.029(2) 0.0272(19) 0.0291(19) -0.0031(15) 0.0026(15) -0.0015(17)
C18 0.053(3) 0.023(2) 0.046(2) 0.0033(16) 0.003(2) 0.0086(19)
C19 0.031(3) 0.069(3) 0.054(3) 0.009(2) 0.004(2) 0.009(2)
C20 0.037(3) 0.0257(19) 0.0256(18) -0.0005(15) -0.0025(18) 0.0019(17)
C21 0.045(3) 0.046(3) 0.061(3) 0.008(2) 0.004(2) 0.020(2)
C22 0.044(3) 0.021(2) 0.042(2) 0.0070(16) -0.0053(18) -0.0025(19)
C23 0.027(2) 0.027(2) 0.036(2) -0.0013(16) -0.0066(16) -0.0006(17)
C24 0.043(3) 0.032(2) 0.033(2) 0.0064(16) -0.0104(19) -0.003(2)
C25 0.040(3) 0.029(2) 0.049(2) -0.0030(18) -0.018(2) -0.0115(19)
C26 0.033(3) 0.0213(18) 0.0297(18) 0.0032(14) 0.0001(16) 0.0004(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
Co1 O3 2.040(3) 4 ?
Co1 N1 2.113(3) . ?
Co1 O1 2.140(3) . ?
Co1 O2 2.166(3) . ?
Co1 N2 2.180(3) . ?
Co1 O2W 2.222(2) . ?
Co1 C2 2.480(4) . ?
O1 C2 1.259(4) . ?
N1 C14 1.328(5) . ?
N1 C12 1.343(5) . ?
C1 O6 1.215(5) . ?
C1 N3 1.366(5) . ?
C1 C5 1.516(5) 2_564 ?
O1W H1WA 0.8500 . ?
O1W H1WB 0.9891 . ?
O2 C2 1.260(4) . ?
N2 C23 1.336(5) . ?
N2 C22 1.347(5) . ?
C2 C20 1.491(6) . ?
O3 C4 1.258(4) . ?
O3 Co1 2.040(3) 4_545 ?
N3 C15 1.398(5) . ?
N3 H3A 0.8600 . ?
C3 O4 1.226(5) . ?
C3 N4 1.354(4) . ?
C3 C6 1.521(5) . ?
N4 C26 1.414(4) . ?
N4 H4A 0.8600 . ?
C4 O5 1.248(4) . ?
C4 C17 1.505(5) . ?
C5 C7 1.508(5) . ?
C5 C1 1.516(5) 2_565 ?
C5 C8 1.534(5) . ?
C5 H5 0.9800 . ?
C6 C10 1.526(5) . ?
C6 C9 1.537(5) . ?
C6 H6 0.9800 . ?
C7 C9 1.527(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C10 1.533(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10A 0.9700 . ?
C11 C14 1.371(6) . ?
C11 C13 1.385(5) . ?
C11 H11 0.9300 . ?
C12 C15 1.390(5) . ?
C12 H12 0.9300 . ?
C13 C15 1.394(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 C19 1.388(6) . ?
C16 C17 1.393(5) . ?
C16 H16 0.9300 . ?
C17 C20 1.413(5) . ?
C18 C21 1.383(6) . ?
C18 C20 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C21 1.389(6) . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C22 C25 1.363(5) . ?
C22 H22 0.9300 . ?
C23 C26 1.403(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(5) . ?
C24 C26 1.377(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?

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 N1 97.30(12) 4 . ?
O3 Co1 O1 159.39(10) 4 . ?
N1 Co1 O1 103.21(12) . . ?
O3 Co1 O2 98.38(10) 4 . ?
N1 Co1 O2 162.25(12) . . ?
O1 Co1 O2 61.04(10) . . ?
O3 Co1 N2 89.56(11) 4 . ?
N1 Co1 N2 89.86(12) . . ?
O1 Co1 N2 92.48(11) . . ?
O2 Co1 N2 98.53(11) . . ?
O3 Co1 O2W 88.26(10) 4 . ?
N1 Co1 O2W 89.06(10) . . ?
O1 Co1 O2W 90.03(10) . . ?
O2 Co1 O2W 83.15(10) . . ?
N2 Co1 O2W 177.43(12) . . ?
O3 Co1 C2 128.89(11) 4 . ?
N1 Co1 C2 133.25(13) . . ?
O1 Co1 C2 30.52(10) . . ?
O2 Co1 C2 30.52(10) . . ?
N2 Co1 C2 96.47(12) . . ?
O2W Co1 C2 85.97(10) . . ?
C2 O1 Co1 89.8(2) . . ?
C14 N1 C12 118.1(3) . . ?
C14 N1 Co1 118.8(2) . . ?
C12 N1 Co1 123.1(3) . . ?
O6 C1 N3 122.3(4) . . ?
O6 C1 C5 123.1(4) . 2_564 ?
N3 C1 C5 114.6(4) . 2_564 ?
H1WA O1W H1WB 110.5 . . ?
C2 O2 Co1 88.7(2) . . ?
C23 N2 C22 117.1(3) . . ?
C23 N2 Co1 123.8(3) . . ?
C22 N2 Co1 118.4(2) . . ?
O1 C2 O2 120.4(4) . . ?
O1 C2 C20 120.3(3) . . ?
O2 C2 C20 119.2(3) . . ?
O1 C2 Co1 59.6(2) . . ?
O2 C2 Co1 60.8(2) . . ?
C20 C2 Co1 176.5(2) . . ?
C4 O3 Co1 128.4(2) . 4_545 ?
C1 N3 C15 126.9(4) . . ?
C1 N3 H3A 116.5 . . ?
C15 N3 H3A 116.5 . . ?
O4 C3 N4 123.0(3) . . ?
O4 C3 C6 122.4(3) . . ?
N4 C3 C6 114.6(3) . . ?
C3 N4 C26 126.5(3) . . ?
C3 N4 H4A 116.8 . . ?
C26 N4 H4A 116.8 . . ?
O5 C4 O3 125.9(3) . . ?
O5 C4 C17 116.6(3) . . ?
O3 C4 C17 117.2(3) . . ?
C7 C5 C1 110.8(4) . 2_565 ?
C7 C5 C8 109.6(3) . . ?
C1 C5 C8 110.6(3) 2_565 . ?
C7 C5 H5 108.6 . . ?
C1 C5 H5 108.6 2_565 . ?
C8 C5 H5 108.6 . . ?
C3 C6 C10 111.1(3) . . ?
C3 C6 C9 110.1(3) . . ?
C10 C6 C9 110.6(3) . . ?
C3 C6 H6 108.3 . . ?
C10 C6 H6 108.3 . . ?
C9 C6 H6 108.3 . . ?
C5 C7 C9 111.7(4) . . ?
C5 C7 H7A 109.3 . . ?
C9 C7 H7A 109.3 . . ?
C5 C7 H7B 109.3 . . ?
C9 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C10 C8 C5 110.3(3) . . ?
C10 C8 H8A 109.6 . . ?
C5 C8 H8A 109.6 . . ?
C10 C8 H8B 109.6 . . ?
C5 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C7 C9 C6 110.2(3) . . ?
C7 C9 H9B 109.6 . . ?
C6 C9 H9B 109.6 . . ?
C7 C9 H9A 109.6 . . ?
C6 C9 H9A 109.6 . . ?
H9B C9 H9A 108.1 . . ?
C6 C10 C8 111.8(3) . . ?
C6 C10 H10B 109.3 . . ?
C8 C10 H10B 109.3 . . ?
C6 C10 H10A 109.3 . . ?
C8 C10 H10A 109.3 . . ?
H10B C10 H10A 107.9 . . ?
C14 C11 C13 119.2(4) . . ?
C14 C11 H11 120.4 . . ?
C13 C11 H11 120.4 . . ?
N1 C12 C15 122.5(4) . . ?
N1 C12 H12 118.8 . . ?
C15 C12 H12 118.8 . . ?
C11 C13 C15 118.3(4) . . ?
C11 C13 H13 120.9 . . ?
C15 C13 H13 120.9 . . ?
N1 C14 C11 123.4(4) . . ?
N1 C14 H14 118.3 . . ?
C11 C14 H14 118.3 . . ?
C12 C15 C13 118.6(3) . . ?
C12 C15 N3 116.8(4) . . ?
C13 C15 N3 124.6(4) . . ?
C19 C16 C17 121.4(4) . . ?
C19 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C20 119.7(3) . . ?
C16 C17 C4 118.7(3) . . ?
C20 C17 C4 121.1(3) . . ?
C21 C18 C20 121.9(4) . . ?
C21 C18 H18 119.0 . . ?
C20 C18 H18 119.0 . . ?
C16 C19 C21 118.5(4) . . ?
C16 C19 H19 120.7 . . ?
C21 C19 H19 120.7 . . ?
C18 C20 C17 117.9(4) . . ?
C18 C20 C2 120.5(3) . . ?
C17 C20 C2 121.4(3) . . ?
C18 C21 C19 120.4(4) . . ?
C18 C21 H21 119.8 . . ?
C19 C21 H21 119.8 . . ?
N2 C22 C25 123.3(3) . . ?
N2 C22 H22 118.4 . . ?
C25 C22 H22 118.4 . . ?
N2 C23 C26 123.1(3) . . ?
N2 C23 H23 118.4 . . ?
C26 C23 H23 118.4 . . ?
C25 C24 C26 119.1(3) . . ?
C25 C24 H24 120.5 . . ?
C26 C24 H24 120.5 . . ?
C22 C25 C24 119.5(4) . . ?
C22 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C26 C23 118.0(3) . . ?
C24 C26 N4 123.8(3) . . ?
C23 C26 N4 118.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Co1 O1 C2 3.2(4) 4 . . . ?
N1 Co1 O1 C2 -171.0(2) . . . . ?
O2 Co1 O1 C2 0.17(19) . . . . ?
N2 Co1 O1 C2 98.5(2) . . . . ?
O2W Co1 O1 C2 -82.0(2) . . . . ?
O3 Co1 N1 C14 -13.8(3) 4 . . . ?
O1 Co1 N1 C14 164.2(3) . . . . ?
O2 Co1 N1 C14 138.1(4) . . . . ?
N2 Co1 N1 C14 -103.3(3) . . . . ?
O2W Co1 N1 C14 74.3(3) . . . . ?
C2 Co1 N1 C14 157.9(3) . . . . ?
O3 Co1 N1 C12 168.0(3) 4 . . . ?
O1 Co1 N1 C12 -14.1(3) . . . . ?
O2 Co1 N1 C12 -40.2(5) . . . . ?
N2 Co1 N1 C12 78.4(3) . . . . ?
O2W Co1 N1 C12 -103.9(3) . . . . ?
C2 Co1 N1 C12 -20.3(4) . . . . ?
O3 Co1 O2 C2 -179.1(2) 4 . . . ?
N1 Co1 O2 C2 29.1(5) . . . . ?
O1 Co1 O2 C2 -0.17(19) . . . . ?
N2 Co1 O2 C2 -88.3(2) . . . . ?
O2W Co1 O2 C2 93.7(2) . . . . ?
O3 Co1 N2 C23 -173.5(3) 4 . . . ?
N1 Co1 N2 C23 -76.2(3) . . . . ?
O1 Co1 N2 C23 27.0(3) . . . . ?
O2 Co1 N2 C23 88.1(3) . . . . ?
O2W Co1 N2 C23 -141(2) . . . . ?
C2 Co1 N2 C23 57.4(3) . . . . ?
O3 Co1 N2 C22 -3.5(3) 4 . . . ?
N1 Co1 N2 C22 93.8(3) . . . . ?
O1 Co1 N2 C22 -162.9(3) . . . . ?
O2 Co1 N2 C22 -101.9(3) . . . . ?
O2W Co1 N2 C22 29(3) . . . . ?
C2 Co1 N2 C22 -132.6(3) . . . . ?
Co1 O1 C2 O2 -0.3(3) . . . . ?
Co1 O1 C2 C20 176.0(3) . . . . ?
Co1 O2 C2 O1 0.3(3) . . . . ?
Co1 O2 C2 C20 -176.0(3) . . . . ?
O3 Co1 C2 O1 -178.57(18) 4 . . . ?
N1 Co1 C2 O1 12.0(3) . . . . ?
O2 Co1 C2 O1 -179.7(3) . . . . ?
N2 Co1 C2 O1 -83.9(2) . . . . ?
O2W Co1 C2 O1 96.9(2) . . . . ?
O3 Co1 C2 O2 1.1(3) 4 . . . ?
N1 Co1 C2 O2 -168.2(2) . . . . ?
O1 Co1 C2 O2 179.7(3) . . . . ?
N2 Co1 C2 O2 95.8(2) . . . . ?
O2W Co1 C2 O2 -83.4(2) . . . . ?
O3 Co1 C2 C20 91(4) 4 . . . ?
N1 Co1 C2 C20 -78(4) . . . . ?
O1 Co1 C2 C20 -90(4) . . . . ?
O2 Co1 C2 C20 90(4) . . . . ?
N2 Co1 C2 C20 -174(4) . . . . ?
O2W Co1 C2 C20 7(4) . . . . ?
O6 C1 N3 C15 1.8(7) . . . . ?
C5 C1 N3 C15 -177.7(4) 2_564 . . . ?
O4 C3 N4 C26 2.3(6) . . . . ?
C6 C3 N4 C26 -178.6(3) . . . . ?
Co1 O3 C4 O5 -10.6(6) 4_545 . . . ?
Co1 O3 C4 C17 175.8(2) 4_545 . . . ?
O4 C3 C6 C10 -35.2(5) . . . . ?
N4 C3 C6 C10 145.6(3) . . . . ?
O4 C3 C6 C9 87.6(4) . . . . ?
N4 C3 C6 C9 -91.6(4) . . . . ?
C1 C5 C7 C9 178.5(3) 2_565 . . . ?
C8 C5 C7 C9 -59.1(4) . . . . ?
C7 C5 C8 C10 57.5(4) . . . . ?
C1 C5 C8 C10 180.0(4) 2_565 . . . ?
C5 C7 C9 C6 58.0(4) . . . . ?
C3 C6 C9 C7 -178.1(3) . . . . ?
C10 C6 C9 C7 -55.0(4) . . . . ?
C3 C6 C10 C8 177.7(3) . . . . ?
C9 C6 C10 C8 55.1(4) . . . . ?
C5 C8 C10 C6 -56.4(4) . . . . ?
C14 N1 C12 C15 1.1(6) . . . . ?
Co1 N1 C12 C15 179.4(3) . . . . ?
C14 C11 C13 C15 0.5(7) . . . . ?
C12 N1 C14 C11 -1.0(6) . . . . ?
Co1 N1 C14 C11 -179.3(3) . . . . ?
C13 C11 C14 N1 0.2(7) . . . . ?
N1 C12 C15 C13 -0.5(6) . . . . ?
N1 C12 C15 N3 -178.6(4) . . . . ?
C11 C13 C15 C12 -0.3(6) . . . . ?
C11 C13 C15 N3 177.6(4) . . . . ?
C1 N3 C15 C12 -169.9(4) . . . . ?
C1 N3 C15 C13 12.1(7) . . . . ?
C19 C16 C17 C20 -3.6(6) . . . . ?
C19 C16 C17 C4 168.0(3) . . . . ?
O5 C4 C17 C16 -127.2(4) . . . . ?
O3 C4 C17 C16 46.9(5) . . . . ?
O5 C4 C17 C20 44.2(5) . . . . ?
O3 C4 C17 C20 -141.7(3) . . . . ?
C17 C16 C19 C21 0.5(6) . . . . ?
C21 C18 C20 C17 -2.2(5) . . . . ?
C21 C18 C20 C2 172.8(4) . . . . ?
C16 C17 C20 C18 4.3(5) . . . . ?
C4 C17 C20 C18 -167.0(3) . . . . ?
C16 C17 C20 C2 -170.6(3) . . . . ?
C4 C17 C20 C2 18.1(5) . . . . ?
O1 C2 C20 C18 -142.9(4) . . . . ?
O2 C2 C20 C18 33.4(5) . . . . ?
Co1 C2 C20 C18 -55(4) . . . . ?
O1 C2 C20 C17 31.8(5) . . . . ?
O2 C2 C20 C17 -151.9(3) . . . . ?
Co1 C2 C20 C17 120(4) . . . . ?
C20 C18 C21 C19 -0.9(6) . . . . ?
C16 C19 C21 C18 1.7(6) . . . . ?
C23 N2 C22 C25 0.3(6) . . . . ?
Co1 N2 C22 C25 -170.4(3) . . . . ?
C22 N2 C23 C26 -0.2(6) . . . . ?
Co1 N2 C23 C26 169.9(3) . . . . ?
N2 C22 C25 C24 -0.3(7) . . . . ?
C26 C24 C25 C22 0.2(7) . . . . ?
C25 C24 C26 C23 -0.1(6) . . . . ?
C25 C24 C26 N4 -179.9(4) . . . . ?
N2 C23 C26 C24 0.1(6) . . . . ?
N2 C23 C26 N4 180.0(3) . . . . ?
C3 N4 C26 C24 -23.1(6) . . . . ?
C3 N4 C26 C23 157.1(4) . . . . ?

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
N3 H3A O1W 0.86 1.88 2.726(6) 168.7 .
O1W H1WA O6 0.85 1.91 2.717(5) 157.0 3_465
O1W H1WB O2 0.99 1.92 2.747(5) 138.7 4_545
N4 H4A O2W 0.86 2.12 2.957(4) 164.2 4_545

_diffrn_measured_fraction_theta_max 0.792
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.792
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.151
_refine_diff_density_rms         0.035

##################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 834960'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H23 Co N5 O8, 2(H2 O)'
_chemical_formula_sum            'C26 H27 Co N5 O10'
_chemical_formula_weight         628.46

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n m a'

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

_cell_length_a                   11.956(5)
_cell_length_b                   18.701(7)
_cell_length_c                   12.306(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2751.5(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2364
_cell_measurement_theta_min      2.3751
_cell_measurement_theta_max      20.9272

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'CCD area detector'
_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            21070
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         28.31
_reflns_number_total             3518
_reflns_number_gt                2269
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.
C8 and O5 were disposed by half-occupied and disorder method. N3 was disposed by half-occupied method. In addition, O3 and O6 really split into two parts, and we have solved them as referees suggestion. Details about that in the X-ray crystallographic analysis can be found in CIF documents.
;

_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^)+(0.0453P)^2^+1.8373P] 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         3507
_refine_ls_number_parameters     239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1062
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.4411(3) 0.7500 0.7045(3) 0.0416(9) Uani 1 2 d S . .
C2 C 0.4242(3) 0.7500 0.5830(3) 0.0342(8) Uani 1 2 d S A .
C3 C 0.2932(3) 0.7500 0.4338(3) 0.0545(11) Uani 1 2 d S . .
H3 H 0.2196 0.7500 0.4092 0.065 Uiso 1 2 calc SR . .
C4 C 0.3162(3) 0.7500 0.5434(3) 0.0472(10) Uani 1 2 d S . .
H4 H 0.2570 0.7500 0.5924 0.057 Uiso 1 2 calc SR . .
C5 C 0.4882(3) 0.7500 0.4005(3) 0.0451(9) Uani 1 2 d S A .
C6 C 0.3805(3) 0.7500 0.3612(3) 0.0514(11) Uani 1 2 d S . .
H6 H 0.3670 0.7500 0.2868 0.062 Uiso 1 2 calc SR . .
C7 C 0.5139(3) 0.7500 0.5108(3) 0.0423(9) Uani 1 2 d S . .
C8A C 0.6310(12) 0.7776(13) 0.5525(10) 0.036(5) Uiso 0.30(4) 1 d P A -2
C8B C 0.6358(14) 0.7376 0.5514(11) 0.024(8) Uiso 0.20(4) 1 d P . -1
C9 C 0.5347(2) 0.64539(14) 0.9684(2) 0.0400(6) Uani 1 1 d . . .
H9 H 0.5740 0.6689 0.9138 0.048 Uiso 1 1 calc R . .
C10 C 0.5883(2) 0.59207(14) 1.0263(2) 0.0388(6) Uani 1 1 d . . .
C11 C 0.7775(2) 0.54537(17) 1.0631(2) 0.0505(7) Uani 1 1 d . . .
C12 C 0.8936(2) 0.53810(18) 1.0135(2) 0.0542(8) Uani 1 1 d . . .
H12 H 0.9059 0.5787 0.9646 0.065 Uiso 1 1 calc R . .
C13 C 0.9828(2) 0.5398(2) 1.1006(3) 0.0618(9) Uani 1 1 d . . .
H13A H 0.9684 0.5022 1.1531 0.074 Uiso 1 1 calc R . .
H13B H 0.9796 0.5853 1.1385 0.074 Uiso 1 1 calc R . .
C14 C 0.9003(2) 0.4703(2) 0.9477(3) 0.0636(9) Uani 1 1 d . . .
H14A H 0.8457 0.4721 0.8894 0.076 Uiso 1 1 calc R . .
H14B H 0.8823 0.4298 0.9936 0.076 Uiso 1 1 calc R . .
C15 C 0.5293(2) 0.55692(16) 1.1070(2) 0.0484(7) Uani 1 1 d . . .
H15 H 0.5626 0.5209 1.1477 0.058 Uiso 1 1 calc R . .
C16 C 0.4199(2) 0.57660(18) 1.1256(2) 0.0537(8) Uani 1 1 d . . .
H16 H 0.3784 0.5535 1.1790 0.064 Uiso 1 1 calc R . .
C17 C 0.3725(2) 0.62990(16) 1.0660(2) 0.0473(7) Uani 1 1 d . . .
H17 H 0.2987 0.6427 1.0800 0.057 Uiso 1 1 calc R . .
N1 N 0.42833(16) 0.66457(12) 0.98772(18) 0.0401(5) Uani 1 1 d . . .
N2 N 0.70009(17) 0.57643(12) 0.99837(18) 0.0444(6) Uani 1 1 d . . .
H2 H 0.7211 0.5878 0.9338 0.053 Uiso 1 1 calc R . .
N3 N 0.5786(3) 0.7500 0.3185(3) 0.0744(13) Uani 1 2 d S . .
O1 O 0.3517(3) 0.7500 0.7598(2) 0.0741(10) Uani 1 2 d S . .
O2 O 0.5320(3) 0.7500 0.7455(3) 0.0892(12) Uani 1 2 d S . .
O3 O 0.7010(3) 0.7799(3) 0.5384(4) 0.0612(13) Uani 0.51 1 d P . -1
O3' O 0.6566(4) 0.8291(2) 0.5917(3) 0.0529(10) Uani 0.49 1 d P A -2
O4 O 0.75583(17) 0.52506(15) 1.15557(18) 0.0752(8) Uani 1 1 d . . .
O5A O 0.5531(4) 0.7683(3) 0.2270(4) 0.059(2) Uiso 0.368(7) 1 d P A -2
O5B O 0.5897(15) 0.6942 0.2571(15) 0.061(6) Uiso 0.132(7) 1 d P A -1
O6 O 0.6488(10) 0.8074(6) 0.3270(11) 0.057(3) Uani 0.31 1 d P A -1
O6' O 0.6715(17) 0.7726(8) 0.3410(17) 0.055(7) Uani 0.19 1 d P A -2
Co1 Co 0.35280(4) 0.7500 0.91468(4) 0.03699(16) Uani 1 2 d S . .
O1W O 0.7377(4) 0.60304(16) 0.7770(2) 0.1124(11) Uani 1 1 d G . .
H1WA H 0.7361 0.5647 0.7400 0.135 Uiso 1 1 d G . .
H1WB H 0.7158 0.6378 0.7379 0.135 Uiso 1 1 d G . .

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 0.041(2) 0.045(2) 0.038(2) 0.000 0.0028(18) 0.000
C2 0.0261(17) 0.0416(19) 0.0349(19) 0.000 0.0019(15) 0.000
C3 0.026(2) 0.082(3) 0.056(3) 0.000 -0.0095(18) 0.000
C4 0.0262(19) 0.063(3) 0.053(2) 0.000 0.0017(17) 0.000
C5 0.031(2) 0.071(3) 0.033(2) 0.000 0.0002(16) 0.000
C6 0.048(3) 0.069(3) 0.038(2) 0.000 -0.0143(18) 0.000
C7 0.0256(18) 0.068(3) 0.033(2) 0.000 -0.0014(15) 0.000
C9 0.0278(13) 0.0478(15) 0.0443(15) 0.0050(12) 0.0013(11) 0.0007(11)
C10 0.0248(13) 0.0502(15) 0.0414(15) -0.0012(12) 0.0015(11) 0.0016(11)
C11 0.0341(15) 0.0679(19) 0.0496(18) 0.0069(15) 0.0023(12) 0.0134(14)
C12 0.0323(15) 0.080(2) 0.0506(18) 0.0074(16) 0.0044(13) 0.0180(15)
C13 0.0379(16) 0.084(2) 0.064(2) -0.0177(18) 0.0022(15) 0.0049(16)
C14 0.0342(16) 0.091(3) 0.066(2) -0.0143(19) -0.0041(15) -0.0017(16)
C15 0.0363(15) 0.0565(17) 0.0523(18) 0.0138(14) 0.0018(13) 0.0040(13)
C16 0.0352(15) 0.074(2) 0.0515(17) 0.0180(16) 0.0070(13) -0.0011(15)
C17 0.0286(14) 0.0616(18) 0.0515(17) 0.0054(14) 0.0043(12) 0.0044(12)
N1 0.0262(10) 0.0481(13) 0.0459(13) 0.0011(10) 0.0001(9) 0.0018(10)
N2 0.0287(11) 0.0613(14) 0.0431(13) 0.0099(11) 0.0046(10) 0.0088(11)
N3 0.052(3) 0.136(4) 0.035(2) 0.000 0.0039(18) 0.000
O1 0.0518(19) 0.130(3) 0.0404(17) 0.000 0.0133(14) 0.000
O2 0.052(2) 0.173(4) 0.0428(18) 0.000 -0.0066(16) 0.000
O3 0.031(2) 0.079(3) 0.073(3) 0.024(2) -0.003(2) -0.008(2)
O3' 0.054(3) 0.049(2) 0.056(3) -0.001(2) -0.015(2) -0.015(2)
O4 0.0417(12) 0.127(2) 0.0564(15) 0.0292(14) 0.0055(10) 0.0240(13)
O6 0.034(5) 0.079(9) 0.058(5) 0.003(6) 0.008(4) -0.018(5)
O6' 0.039(8) 0.08(2) 0.043(7) -0.013(9) 0.008(5) -0.017(9)
Co1 0.0231(2) 0.0453(3) 0.0426(3) 0.000 -0.0001(2) 0.000
O1W 0.197(4) 0.0832(19) 0.0567(16) 0.0069(14) 0.016(2) -0.014(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 O2 1.199(5) . ?
C1 O1 1.268(5) . ?
C1 C2 1.509(5) . ?
C2 C4 1.380(5) . ?
C2 C7 1.392(5) . ?
C3 C6 1.374(6) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.375(5) . ?
C5 C7 1.392(5) . ?
C5 N3 1.478(5) . ?
C6 H6 0.9300 . ?
C7 C8B 1.557(16) . ?
C7 C8B 1.557(16) 8_575 ?
C7 C8A 1.578(15) . ?
C7 C8A 1.578(15) 8_575 ?
C8A O3' 1.12(2) . ?
C8B O3 1.123(12) . ?
C9 N1 1.343(3) . ?
C9 C10 1.383(4) . ?
C9 H9 0.9300 . ?
C10 C15 1.385(4) . ?
C10 N2 1.410(3) . ?
C11 O4 1.227(3) . ?
C11 N2 1.352(3) . ?
C11 C12 1.523(4) . ?
C12 C14 1.506(4) . ?
C12 C13 1.513(4) . ?
C12 H12 0.9800 . ?
C13 C14 1.531(4) 5_767 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C13 1.531(4) 5_767 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.377(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.362(4) . ?
C16 H16 0.9300 . ?
C17 N1 1.339(3) . ?
C17 H17 0.9300 . ?
N1 Co1 2.044(2) . ?
N2 H2 0.8600 . ?
N3 O5A 1.217(6) . ?
N3 O5A 1.217(6) 8_575 ?
N3 O6' 1.22(2) . ?
N3 O6' 1.22(2) 8_575 ?
N3 O5B 1.295(11) 8_575 ?
N3 O5B 1.295(11) . ?
N3 O6 1.367(13) 8_575 ?
N3 O6 1.367(13) . ?
O1 Co1 1.905(3) . ?
O3 Co1 1.985(4) 6_657 ?
Co1 O3 1.985(4) 6_557 ?
Co1 O3 1.985(4) 3_466 ?
Co1 N1 2.044(2) 8_575 ?
O1W H1WA 0.8501 . ?
O1W H1WB 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
O2 C1 O1 122.6(4) . . ?
O2 C1 C2 122.6(4) . . ?
O1 C1 C2 114.8(3) . . ?
C4 C2 C7 119.7(3) . . ?
C4 C2 C1 118.3(3) . . ?
C7 C2 C1 121.9(3) . . ?
C6 C3 C4 119.0(4) . . ?
C6 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C2 122.2(4) . . ?
C3 C4 H4 118.9 . . ?
C2 C4 H4 118.9 . . ?
C6 C5 C7 123.4(4) . . ?
C6 C5 N3 116.4(3) . . ?
C7 C5 N3 120.3(3) . . ?
C3 C6 C5 118.9(4) . . ?
C3 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C5 C7 C2 116.8(3) . . ?
C5 C7 C8B 121.3(6) . . ?
C2 C7 C8B 121.1(6) . . ?
C5 C7 C8B 121.3(6) . 8_575 ?
C2 C7 C8B 121.1(6) . 8_575 ?
C8B C7 C8B 17.18(18) . 8_575 ?
C5 C7 C8A 120.9(6) . . ?
C2 C7 C8A 118.4(6) . . ?
C8B C7 C8A 27.7(9) . . ?
C8B C7 C8A 10.6(9) 8_575 . ?
C5 C7 C8A 120.9(6) . 8_575 ?
C2 C7 C8A 118.4(6) . 8_575 ?
C8B C7 C8A 10.6(9) . 8_575 ?
C8B C7 C8A 27.7(9) 8_575 8_575 ?
C8A C7 C8A 38.2(18) . 8_575 ?
O3' C8A C7 131.6(16) . . ?
O3 C8B C7 119.9(7) . . ?
N1 C9 C10 122.7(2) . . ?
N1 C9 H9 118.6 . . ?
C10 C9 H9 118.6 . . ?
C9 C10 C15 118.4(2) . . ?
C9 C10 N2 117.6(2) . . ?
C15 C10 N2 124.0(2) . . ?
O4 C11 N2 122.3(3) . . ?
O4 C11 C12 122.4(3) . . ?
N2 C11 C12 115.2(2) . . ?
C14 C12 C13 111.2(3) . . ?
C14 C12 C11 109.8(3) . . ?
C13 C12 C11 110.9(2) . . ?
C14 C12 H12 108.3 . . ?
C13 C12 H12 108.3 . . ?
C11 C12 H12 108.3 . . ?
C12 C13 C14 111.5(3) . 5_767 ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 5_767 . ?
C12 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 5_767 . ?
H13A C13 H13B 108.0 . . ?
C12 C14 C13 111.2(3) . 5_767 ?
C12 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 5_767 . ?
C12 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 5_767 . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C10 118.5(3) . . ?
C16 C15 H15 120.8 . . ?
C10 C15 H15 120.8 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
N1 C17 C16 122.3(2) . . ?
N1 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 N1 C9 118.1(2) . . ?
C17 N1 Co1 118.32(17) . . ?
C9 N1 Co1 123.34(18) . . ?
C11 N2 C10 126.4(2) . . ?
C11 N2 H2 116.8 . . ?
C10 N2 H2 116.8 . . ?
O5A N3 O5A 32.7(6) . 8_575 ?
O5A N3 O6' 109.9(10) . . ?
O5A N3 O6' 122.4(11) 8_575 . ?
O5A N3 O6' 122.4(11) . 8_575 ?
O5A N3 O6' 109.9(10) 8_575 8_575 ?
O6' N3 O6' 40.4(14) . 8_575 ?
O5A N3 O5B 42.1(7) . 8_575 ?
O5A N3 O5B 73.3(9) 8_575 8_575 ?
O6' N3 O5B 76.1(11) . 8_575 ?
O6' N3 O5B 108.5(13) 8_575 8_575 ?
O5A N3 O5B 73.3(9) . . ?
O5A N3 O5B 42.1(7) 8_575 . ?
O6' N3 O5B 108.5(13) . . ?
O6' N3 O5B 76.1(11) 8_575 . ?
O5B N3 O5B 107.3(13) 8_575 . ?
O5A N3 O6 116.5(7) . 8_575 ?
O5A N3 O6 90.2(6) 8_575 8_575 ?
O6' N3 O6 72.2(10) . 8_575 ?
O6' N3 O6 32.0(7) 8_575 8_575 ?
O5B N3 O6 127.9(10) 8_575 8_575 ?
O5B N3 O6 49.4(9) . 8_575 ?
O5A N3 O6 90.2(6) . . ?
O5A N3 O6 116.5(7) 8_575 . ?
O6' N3 O6 32.0(7) . . ?
O6' N3 O6 72.2(10) 8_575 . ?
O5B N3 O6 49.4(9) 8_575 . ?
O5B N3 O6 127.9(10) . . ?
O6 N3 O6 103.5(9) 8_575 . ?
O5A N3 C5 116.7(4) . . ?
O5A N3 C5 116.7(4) 8_575 . ?
O6' N3 C5 120.7(10) . . ?
O6' N3 C5 120.7(10) 8_575 . ?
O5B N3 C5 118.3(7) 8_575 . ?
O5B N3 C5 118.3(7) . . ?
O6 N3 C5 113.4(6) 8_575 . ?
O6 N3 C5 113.4(6) . . ?
C1 O1 Co1 122.1(3) . . ?
C8B O3 Co1 113.3(8) . 6_657 ?
O1 Co1 O3 106.52(17) . 6_557 ?
O1 Co1 O3 106.52(17) . 3_466 ?
O3 Co1 O3 32.7(3) 6_557 3_466 ?
O1 Co1 N1 116.29(8) . . ?
O3 Co1 N1 119.77(17) 6_557 . ?
O3 Co1 N1 93.20(14) 3_466 . ?
O1 Co1 N1 116.29(8) . 8_575 ?
O3 Co1 N1 93.20(14) 6_557 8_575 ?
O3 Co1 N1 119.77(17) 3_466 8_575 ?
N1 Co1 N1 102.85(13) . 8_575 ?
H1WA O1W H1WB 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
O2 C1 C2 C4 180.0 . . . . ?
O1 C1 C2 C4 0.000(1) . . . . ?
O2 C1 C2 C7 0.000(1) . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
C6 C3 C4 C2 0.000(1) . . . . ?
C7 C2 C4 C3 0.0 . . . . ?
C1 C2 C4 C3 180.000(1) . . . . ?
C4 C3 C6 C5 0.000(1) . . . . ?
C7 C5 C6 C3 0.000(2) . . . . ?
N3 C5 C6 C3 180.0 . . . . ?
C6 C5 C7 C2 0.000(1) . . . . ?
N3 C5 C7 C2 180.0 . . . . ?
C6 C5 C7 C8B 169.93(13) . . . . ?
N3 C5 C7 C8B -10.07(13) . . . . ?
C6 C5 C7 C8B -169.93(13) . . . 8_575 ?
N3 C5 C7 C8B 10.07(13) . . . 8_575 ?
C6 C5 C7 C8A -157.6(10) . . . . ?
N3 C5 C7 C8A 22.4(10) . . . . ?
C6 C5 C7 C8A 157.6(10) . . . 8_575 ?
N3 C5 C7 C8A -22.4(10) . . . 8_575 ?
C4 C2 C7 C5 0.0 . . . . ?
C1 C2 C7 C5 180.0 . . . . ?
C4 C2 C7 C8B -169.96(12) . . . . ?
C1 C2 C7 C8B 10.04(12) . . . . ?
C4 C2 C7 C8B 169.96(12) . . . 8_575 ?
C1 C2 C7 C8B -10.04(12) . . . 8_575 ?
C4 C2 C7 C8A 158.1(10) . . . . ?
C1 C2 C7 C8A -21.9(10) . . . . ?
C4 C2 C7 C8A -158.1(10) . . . 8_575 ?
C1 C2 C7 C8A 21.9(10) . . . 8_575 ?
C5 C7 C8A O3' 102.6(14) . . . . ?
C2 C7 C8A O3' -54.7(18) . . . . ?
C8B C7 C8A O3' -158(3) . . . . ?
C8B C7 C8A O3' -162(6) 8_575 . . . ?
C8A C7 C8A O3' -155.5(14) 8_575 . . . ?
C5 C7 C8B O3 70.8(10) . . . . ?
C2 C7 C8B O3 -119.7(11) . . . . ?
C8B C7 C8B O3 -24.5(12) 8_575 . . . ?
C8A C7 C8B O3 -27.0(11) . . . . ?
C8A C7 C8B O3 162(6) 8_575 . . . ?
N1 C9 C10 C15 0.4(4) . . . . ?
N1 C9 C10 N2 179.8(2) . . . . ?
O4 C11 C12 C14 94.9(4) . . . . ?
N2 C11 C12 C14 -85.7(3) . . . . ?
O4 C11 C12 C13 -28.4(5) . . . . ?
N2 C11 C12 C13 151.0(3) . . . . ?
C14 C12 C13 C14 55.3(4) . . . 5_767 ?
C11 C12 C13 C14 177.8(3) . . . 5_767 ?
C13 C12 C14 C13 -55.2(4) . . . 5_767 ?
C11 C12 C14 C13 -178.3(3) . . . 5_767 ?
C9 C10 C15 C16 0.1(4) . . . . ?
N2 C10 C15 C16 -179.2(3) . . . . ?
C10 C15 C16 C17 -0.5(5) . . . . ?
C15 C16 C17 N1 0.4(5) . . . . ?
C16 C17 N1 C9 0.1(4) . . . . ?
C16 C17 N1 Co1 -174.0(2) . . . . ?
C10 C9 N1 C17 -0.5(4) . . . . ?
C10 C9 N1 Co1 173.26(19) . . . . ?
O4 C11 N2 C10 2.2(5) . . . . ?
C12 C11 N2 C10 -177.2(3) . . . . ?
C9 C10 N2 C11 156.8(3) . . . . ?
C15 C10 N2 C11 -23.8(4) . . . . ?
C6 C5 N3 O5A 18.4(3) . . . . ?
C7 C5 N3 O5A -161.6(3) . . . . ?
C6 C5 N3 O5A -18.4(3) . . . 8_575 ?
C7 C5 N3 O5A 161.6(3) . . . 8_575 ?
C6 C5 N3 O6' 156.3(8) . . . . ?
C7 C5 N3 O6' -23.7(8) . . . . ?
C6 C5 N3 O6' -156.3(8) . . . 8_575 ?
C7 C5 N3 O6' 23.7(8) . . . 8_575 ?
C6 C5 N3 O5B 66.1(10) . . . 8_575 ?
C7 C5 N3 O5B -113.9(10) . . . 8_575 ?
C6 C5 N3 O5B -66.1(10) . . . . ?
C7 C5 N3 O5B 113.9(10) . . . . ?
C6 C5 N3 O6 -121.2(6) . . . 8_575 ?
C7 C5 N3 O6 58.8(6) . . . 8_575 ?
C6 C5 N3 O6 121.2(6) . . . . ?
C7 C5 N3 O6 -58.8(6) . . . . ?
O2 C1 O1 Co1 0.000(1) . . . . ?
C2 C1 O1 Co1 180.000(2) . . . . ?
C7 C8B O3 Co1 -175.3(7) . . . 6_657 ?
C1 O1 Co1 O3 162.90(15) . . . 6_557 ?
C1 O1 Co1 O3 -162.90(15) . . . 3_466 ?
C1 O1 Co1 N1 -60.69(8) . . . . ?
C1 O1 Co1 N1 60.69(8) . . . 8_575 ?
C17 N1 Co1 O1 -129.8(2) . . . . ?
C9 N1 Co1 O1 56.5(2) . . . . ?
C17 N1 Co1 O3 0.6(3) . . . 6_557 ?
C9 N1 Co1 O3 -173.1(2) . . . 6_557 ?
C17 N1 Co1 O3 -19.6(3) . . . 3_466 ?
C9 N1 Co1 O3 166.7(3) . . . 3_466 ?
C17 N1 Co1 N1 101.9(2) . . . 8_575 ?
C9 N1 Co1 N1 -71.8(2) . . . 8_575 ?

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
N2 H2 O1W 0.86 1.96 2.805(3) 167.1 .
O1W H1WA O4 0.85 1.98 2.825(4) 175.9 2_664
O1W H1WB O3' 0.85 2.03 2.785(5) 147.5 8_575
O1W H1WB O1 0.85 2.65 3.101(4) 114.2 6_657

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.061

##################################################
data_Complex5
_database_code_depnum_ccdc_archive 'CCDC 848101'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cu N4 O6 '
_chemical_formula_sum            'C26 H24 Cu N4 O6 '
_chemical_formula_weight         552.04

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

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                   10.1841(10)
_cell_length_b                   8.8838(9)
_cell_length_c                   26.289(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.837(2)
_cell_angle_gamma                90.00
_cell_volume                     2377.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5532
_cell_measurement_theta_min      2.4201
_cell_measurement_theta_max      27.2894

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.019
_exptl_crystal_size_mid          0.017
_exptl_crystal_size_min          0.016
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.970
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            20128
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         27.56
_reflns_number_total             5503
_reflns_number_gt                4300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0303P)^2^+1.8696P] 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         5437
_refine_ls_number_parameters     334
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0851
_refine_ls_wR_factor_gt          0.0781
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_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
Cu1 Cu 0.56312(2) 0.28963(3) 0.900728(9) 0.02306(8) Uani 1 1 d . . .
C1 C 0.26725(19) 0.2960(3) 0.88994(8) 0.0286(5) Uani 1 1 d . . .
O1 O 0.37939(13) 0.3162(2) 0.91236(6) 0.0360(4) Uani 1 1 d . . .
N1 N 0.55034(16) 0.4071(2) 0.83393(6) 0.0260(4) Uani 1 1 d . . .
O2 O 0.24175(16) 0.2029(2) 0.85669(7) 0.0451(5) Uani 1 1 d . . .
N2 N 0.76874(19) 0.4833(2) 0.72736(7) 0.0361(5) Uani 1 1 d . . .
H2A H 0.7696 0.5481 0.7031 0.043 Uiso 1 1 calc R . .
C2 C 0.16153(19) 0.3998(3) 0.90927(8) 0.0266(5) Uani 1 1 d . . .
O3 O -0.24423(12) 0.30061(17) 0.89853(5) 0.0238(3) Uani 1 1 d . . .
N3 N 1.40821(17) 0.3128(2) 0.59123(7) 0.0285(4) Uani 1 1 d . . .
H3B H 1.3709 0.2260 0.5899 0.034 Uiso 1 1 calc R . .
C3 C 0.1973(2) 0.5271(3) 0.93734(9) 0.0371(6) Uani 1 1 d . . .
H3A H 0.2856 0.5477 0.9441 0.045 Uiso 1 1 calc R . .
O4 O -0.29318(15) 0.52717(19) 0.92746(7) 0.0362(4) Uani 1 1 d . . .
N4 N 1.58765(15) 0.2971(2) 0.47336(6) 0.0235(4) Uani 1 1 d . . .
C4 C 0.1024(2) 0.6228(3) 0.95514(10) 0.0424(6) Uani 1 1 d . . .
H4A H 0.1275 0.7089 0.9731 0.051 Uiso 1 1 calc R . .
C5 C -0.0290(2) 0.5921(3) 0.94665(9) 0.0345(5) Uani 1 1 d . . .
H5A H -0.0922 0.6565 0.9593 0.041 Uiso 1 1 calc R . .
O5 O 0.8669(2) 0.2712(3) 0.75554(12) 0.0895(10) Uani 1 1 d . . .
O6 O 1.41572(15) 0.53639(18) 0.63374(6) 0.0326(4) Uani 1 1 d . . .
C6 C -0.06712(19) 0.4651(3) 0.91926(8) 0.0250(4) Uani 1 1 d . . .
C7 C -0.21128(18) 0.4306(2) 0.91459(8) 0.0232(4) Uani 1 1 d . . .
C8 C 0.02799(18) 0.3698(3) 0.89983(8) 0.0244(4) Uani 1 1 d . . .
H8A H 0.0026 0.2863 0.8806 0.029 Uiso 1 1 calc R . .
C9 C 0.4614(2) 0.5160(3) 0.82592(9) 0.0327(5) Uani 1 1 d . . .
H9A H 0.3950 0.5280 0.8491 0.039 Uiso 1 1 calc R . .
C10 C 0.4648(2) 0.6113(3) 0.78443(9) 0.0389(6) Uani 1 1 d . . .
H10A H 0.4001 0.6841 0.7793 0.047 Uiso 1 1 calc R . .
C11 C 0.5652(2) 0.5972(3) 0.75057(9) 0.0362(5) Uani 1 1 d . . .
H11A H 0.5689 0.6602 0.7224 0.043 Uiso 1 1 calc R . .
C12 C 0.6606(2) 0.4873(3) 0.75937(8) 0.0280(5) Uani 1 1 d . . .
C13 C 0.6478(2) 0.3921(3) 0.80084(8) 0.0270(5) Uani 1 1 d . . .
H13A H 0.7087 0.3153 0.8060 0.032 Uiso 1 1 calc R . .
C14 C 0.8716(3) 0.3870(3) 0.73128(10) 0.0437(6) Uani 1 1 d . . .
C15 C 0.9943(2) 0.4354(3) 0.70394(9) 0.0384(6) Uani 1 1 d . . .
H15A H 0.9970 0.5457 0.7032 0.046 Uiso 1 1 calc R . .
C16 C 0.9920(2) 0.3784(4) 0.64947(9) 0.0451(7) Uani 1 1 d . . .
H16A H 0.9165 0.4202 0.6310 0.054 Uiso 1 1 calc R . .
H16B H 0.9834 0.2697 0.6494 0.054 Uiso 1 1 calc R . .
C17 C 1.1183(2) 0.4232(3) 0.62276(9) 0.0392(6) Uani 1 1 d . . .
H17A H 1.1163 0.3822 0.5885 0.047 Uiso 1 1 calc R . .
H17B H 1.1230 0.5320 0.6202 0.047 Uiso 1 1 calc R . .
C18 C 1.2400(2) 0.3644(3) 0.65218(8) 0.0283(5) Uani 1 1 d . . .
H18A H 1.2369 0.2541 0.6529 0.034 Uiso 1 1 calc R . .
C19 C 1.2408(2) 0.4231(3) 0.70669(9) 0.0388(6) Uani 1 1 d . . .
H19A H 1.3159 0.3820 0.7256 0.047 Uiso 1 1 calc R . .
H19B H 1.2493 0.5318 0.7064 0.047 Uiso 1 1 calc R . .
C20 C 1.1152(2) 0.3796(4) 0.73299(9) 0.0448(7) Uani 1 1 d . . .
H20A H 1.1109 0.2709 0.7360 0.054 Uiso 1 1 calc R . .
H20B H 1.1169 0.4217 0.7670 0.054 Uiso 1 1 calc R . .
C21 C 1.3636(2) 0.4134(3) 0.62577(8) 0.0255(4) Uani 1 1 d . . .
C22 C 1.49967(19) 0.2733(3) 0.50955(8) 0.0247(4) Uani 1 1 d . . .
H22A H 1.4287 0.2102 0.5023 0.030 Uiso 1 1 calc R . .
C23 C 1.51077(19) 0.3397(2) 0.55752(8) 0.0239(4) Uani 1 1 d . . .
C24 C 1.6182(2) 0.4311(3) 0.56912(8) 0.0275(5) Uani 1 1 d . . .
H24A H 1.6296 0.4748 0.6011 0.033 Uiso 1 1 calc R . .
C25 C 1.7081(2) 0.4550(3) 0.53137(9) 0.0293(5) Uani 1 1 d . . .
H25A H 1.7808 0.5164 0.5378 0.035 Uiso 1 1 calc R . .
C26 C 1.68971(19) 0.3880(3) 0.48448(8) 0.0253(4) Uani 1 1 d . . .
H26A H 1.7504 0.4064 0.4595 0.030 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
Cu1 0.01184(11) 0.03379(16) 0.02366(13) 0.00358(11) 0.00217(8) -0.00037(11)
C1 0.0170(9) 0.0405(14) 0.0286(11) 0.0082(10) 0.0043(8) 0.0016(9)
O1 0.0128(6) 0.0642(13) 0.0310(8) 0.0082(8) 0.0015(6) 0.0029(7)
N1 0.0187(8) 0.0344(11) 0.0251(9) 0.0030(8) 0.0026(7) -0.0007(7)
O2 0.0293(8) 0.0562(12) 0.0497(11) -0.0176(10) -0.0022(7) 0.0098(8)
N2 0.0345(10) 0.0436(13) 0.0309(10) 0.0113(9) 0.0128(8) 0.0003(9)
C2 0.0150(9) 0.0349(12) 0.0300(11) 0.0024(9) 0.0019(8) -0.0018(9)
O3 0.0137(6) 0.0264(8) 0.0316(8) 0.0013(6) 0.0035(5) -0.0002(6)
N3 0.0284(9) 0.0270(10) 0.0309(10) -0.0028(8) 0.0116(7) -0.0050(8)
C3 0.0205(10) 0.0468(16) 0.0439(14) -0.0042(12) -0.0006(9) -0.0099(10)
O4 0.0228(7) 0.0344(10) 0.0515(10) -0.0035(8) 0.0043(7) 0.0081(7)
N4 0.0159(7) 0.0288(10) 0.0259(9) -0.0004(7) 0.0021(6) 0.0021(7)
C4 0.0372(13) 0.0366(15) 0.0533(16) -0.0142(12) 0.0008(11) -0.0135(11)
C5 0.0286(11) 0.0291(13) 0.0462(14) -0.0048(11) 0.0061(10) -0.0004(10)
O5 0.0731(16) 0.0560(15) 0.144(2) 0.0509(16) 0.0770(17) 0.0285(12)
O6 0.0351(8) 0.0277(9) 0.0354(9) -0.0034(7) 0.0107(7) -0.0037(7)
C6 0.0175(9) 0.0279(12) 0.0297(11) 0.0020(9) 0.0010(8) -0.0020(8)
C7 0.0163(9) 0.0293(12) 0.0242(10) 0.0045(9) 0.0016(7) 0.0015(8)
C8 0.0164(9) 0.0259(11) 0.0310(11) -0.0018(9) 0.0004(8) -0.0018(8)
C9 0.0229(10) 0.0390(14) 0.0364(12) 0.0028(10) 0.0054(9) 0.0034(10)
C10 0.0325(12) 0.0433(15) 0.0409(13) 0.0102(12) 0.0015(10) 0.0097(11)
C11 0.0357(12) 0.0396(14) 0.0333(12) 0.0114(11) 0.0013(10) 0.0006(11)
C12 0.0255(10) 0.0331(13) 0.0255(11) -0.0008(9) 0.0021(8) -0.0043(9)
C13 0.0233(10) 0.0312(12) 0.0267(11) 0.0004(9) 0.0024(8) 0.0012(9)
C14 0.0439(14) 0.0370(15) 0.0517(16) 0.0073(12) 0.0261(12) 0.0030(12)
C15 0.0368(12) 0.0340(14) 0.0456(14) 0.0048(11) 0.0203(11) 0.0011(11)
C16 0.0303(12) 0.069(2) 0.0367(13) 0.0042(13) 0.0072(10) -0.0088(13)
C17 0.0300(12) 0.0582(18) 0.0299(12) 0.0030(11) 0.0078(9) -0.0067(12)
C18 0.0305(11) 0.0253(12) 0.0297(11) -0.0003(9) 0.0117(9) -0.0016(9)
C19 0.0343(12) 0.0543(17) 0.0280(12) 0.0007(11) 0.0064(10) 0.0025(12)
C20 0.0444(14) 0.0625(19) 0.0282(12) 0.0060(12) 0.0139(11) 0.0014(13)
C21 0.0259(10) 0.0259(12) 0.0250(11) 0.0028(9) 0.0060(8) 0.0023(9)
C22 0.0191(9) 0.0281(11) 0.0272(11) -0.0019(9) 0.0034(8) -0.0007(8)
C23 0.0221(9) 0.0235(11) 0.0263(10) 0.0022(8) 0.0045(8) 0.0032(8)
C24 0.0249(10) 0.0305(12) 0.0271(11) -0.0047(9) 0.0011(8) 0.0025(9)
C25 0.0190(9) 0.0285(12) 0.0404(13) -0.0020(10) 0.0020(9) -0.0021(9)
C26 0.0182(9) 0.0283(12) 0.0298(11) 0.0035(9) 0.0039(8) 0.0012(8)

_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
Cu1 O1 1.9202(14) . ?
Cu1 O3 1.9670(13) 1_655 ?
Cu1 N1 2.0433(18) . ?
Cu1 N4 2.0666(17) 4_466 ?
Cu1 O6 2.4375(17) 2_746 ?
C1 O2 1.225(3) . ?
C1 O1 1.281(2) . ?
C1 C2 1.517(3) . ?
N1 C9 1.338(3) . ?
N1 C13 1.347(3) . ?
N2 C14 1.354(3) . ?
N2 C12 1.408(3) . ?
N2 H2A 0.8600 . ?
C2 C3 1.392(3) . ?
C2 C8 1.400(3) . ?
O3 C7 1.271(3) . ?
O3 Cu1 1.9670(13) 1_455 ?
N3 C21 1.363(3) . ?
N3 C23 1.412(2) . ?
N3 H3B 0.8600 . ?
C3 C4 1.380(4) . ?
C3 H3A 0.9300 . ?
O4 C7 1.251(2) . ?
N4 C26 1.341(3) . ?
N4 C22 1.344(2) . ?
N4 Cu1 2.0666(17) 4_665 ?
C4 C5 1.377(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9300 . ?
O5 C14 1.212(3) . ?
O6 C21 1.229(3) . ?
O6 Cu1 2.4375(17) 2_756 ?
C6 C8 1.396(3) . ?
C6 C7 1.501(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.383(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.389(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.524(3) . ?
C15 C20 1.511(4) . ?
C15 C16 1.518(4) . ?
C15 H15A 0.9800 . ?
C16 C17 1.537(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.532(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C21 1.520(3) . ?
C18 C19 1.525(3) . ?
C18 H18A 0.9800 . ?
C19 C20 1.523(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C22 C23 1.393(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.389(3) . ?
C24 C25 1.388(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(3) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?

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
O1 Cu1 O3 167.56(7) . 1_655 ?
O1 Cu1 N1 92.22(7) . . ?
O3 Cu1 N1 89.17(6) 1_655 . ?
O1 Cu1 N4 89.32(6) . 4_466 ?
O3 Cu1 N4 87.39(6) 1_655 4_466 ?
N1 Cu1 N4 170.72(8) . 4_466 ?
O1 Cu1 O6 105.71(7) . 2_746 ?
O3 Cu1 O6 86.26(6) 1_655 2_746 ?
N1 Cu1 O6 98.96(7) . 2_746 ?
N4 Cu1 O6 89.41(6) 4_466 2_746 ?
O2 C1 O1 126.0(2) . . ?
O2 C1 C2 120.83(19) . . ?
O1 C1 C2 113.1(2) . . ?
C1 O1 Cu1 140.22(15) . . ?
C9 N1 C13 118.62(19) . . ?
C9 N1 Cu1 121.92(14) . . ?
C13 N1 Cu1 118.48(15) . . ?
C14 N2 C12 126.1(2) . . ?
C14 N2 H2A 117.0 . . ?
C12 N2 H2A 117.0 . . ?
C3 C2 C8 119.0(2) . . ?
C3 C2 C1 119.65(19) . . ?
C8 C2 C1 121.4(2) . . ?
C7 O3 Cu1 106.75(12) . 1_455 ?
C21 N3 C23 125.23(19) . . ?
C21 N3 H3B 117.4 . . ?
C23 N3 H3B 117.4 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3A 119.8 . . ?
C2 C3 H3A 119.8 . . ?
C26 N4 C22 118.02(18) . . ?
C26 N4 Cu1 119.72(13) . 4_665 ?
C22 N4 Cu1 122.12(14) . 4_665 ?
C5 C4 C3 120.7(2) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5A 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C21 O6 Cu1 143.08(15) . 2_756 ?
C5 C6 C8 119.85(19) . . ?
C5 C6 C7 117.72(19) . . ?
C8 C6 C7 122.3(2) . . ?
O4 C7 O3 122.81(18) . . ?
O4 C7 C6 119.8(2) . . ?
O3 C7 C6 117.39(18) . . ?
C6 C8 C2 120.1(2) . . ?
C6 C8 H8A 120.0 . . ?
C2 C8 H8A 120.0 . . ?
N1 C9 C10 122.2(2) . . ?
N1 C9 H9A 118.9 . . ?
C10 C9 H9A 118.9 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
C10 C11 C12 118.9(2) . . ?
C10 C11 H11A 120.6 . . ?
C12 C11 H11A 120.6 . . ?
C13 C12 C11 118.36(19) . . ?
C13 C12 N2 123.3(2) . . ?
C11 C12 N2 118.3(2) . . ?
N1 C13 C12 122.5(2) . . ?
N1 C13 H13A 118.8 . . ?
C12 C13 H13A 118.8 . . ?
O5 C14 N2 122.2(2) . . ?
O5 C14 C15 122.3(2) . . ?
N2 C14 C15 115.5(2) . . ?
C20 C15 C16 110.8(2) . . ?
C20 C15 C14 109.6(2) . . ?
C16 C15 C14 111.3(2) . . ?
C20 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C15 C16 C17 110.9(2) . . ?
C15 C16 H16A 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C17 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 110.9(2) . . ?
C18 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
C21 C18 C19 110.60(19) . . ?
C21 C18 C17 109.87(18) . . ?
C19 C18 C17 109.71(19) . . ?
C21 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
C17 C18 H18A 108.9 . . ?
C20 C19 C18 111.2(2) . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19B 109.4 . . ?
C18 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 111.7(2) . . ?
C15 C20 H20A 109.3 . . ?
C19 C20 H20A 109.3 . . ?
C15 C20 H20B 109.3 . . ?
C19 C20 H20B 109.3 . . ?
H20A C20 H20B 107.9 . . ?
O6 C21 N3 123.00(19) . . ?
O6 C21 C18 122.44(19) . . ?
N3 C21 C18 114.51(19) . . ?
N4 C22 C23 122.52(19) . . ?
N4 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C24 C23 C22 119.11(18) . . ?
C24 C23 N3 123.70(19) . . ?
C22 C23 N3 117.17(19) . . ?
C25 C24 C23 117.8(2) . . ?
C25 C24 H24A 121.1 . . ?
C23 C24 H24A 121.1 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
N4 C26 C25 122.56(19) . . ?
N4 C26 H26A 118.7 . . ?
C25 C26 H26A 118.7 . . ?

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
N2 H2A O2 0.86 2.09 2.947(3) 176.2 2_656

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.059

##################################################
data_Complex6
_database_code_depnum_ccdc_archive 'CCDC 848102'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cu N4 O6 '
_chemical_formula_sum            'C26 H24 Cu N4 O6 '
_chemical_formula_weight         552.04

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/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                   15.9732(11)
_cell_length_b                   10.8896(7)
_cell_length_c                   28.4659(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.7160(10)
_cell_angle_gamma                90.00
_cell_volume                     4934.6(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5498
_cell_measurement_theta_min      2.4086
_cell_measurement_theta_max      28.2987

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2280
_exptl_absorpt_coefficient_mu    0.935
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19476
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         28.35
_reflns_number_total             6161
_reflns_number_gt                4252
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0499P)^2^+6.0059P] 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         6061
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Cu1 Cu 0.2500 0.2500 0.0000 0.04041(12) Uani 1 2 d S . .
O1 O 0.16847(10) 0.19285(17) -0.04961(5) 0.0432(4) Uani 1 1 d . . .
N1 N 0.13210(12) -0.3128(2) 0.00029(7) 0.0440(5) Uani 1 1 d . . .
C1 C 0.20513(16) -0.1528(3) -0.08403(10) 0.0515(7) Uani 1 1 d . . .
Cu2 Cu 0.2500 -0.2500 0.0000 0.04202(13) Uani 1 2 d S . .
O2 O 0.28460(10) 0.10309(18) -0.06812(6) 0.0523(5) Uani 1 1 d . . .
N2 N -0.04610(12) -0.4026(2) -0.08331(7) 0.0458(5) Uani 1 1 d . . .
H2A H -0.0994 -0.3934 -0.0823 0.055 Uiso 1 1 calc R . .
C2 C 0.16045(17) -0.0689(3) -0.12000(9) 0.0529(7) Uani 1 1 d . . .
N3 N 0.29266(13) 0.3803(2) -0.04417(6) 0.0432(5) Uani 1 1 d . . .
O3 O 0.20349(11) -0.11900(18) -0.04113(6) 0.0515(5) Uani 1 1 d . . .
C3 C 0.1155(2) -0.1229(4) -0.15865(11) 0.0846(11) Uani 1 1 d . . .
H3A H 0.1174 -0.2074 -0.1630 0.101 Uiso 1 1 calc R . .
N4 N 0.22241(14) 0.5034(2) -0.15962(7) 0.0491(5) Uani 1 1 d . A .
H4B H 0.1700 0.5070 -0.1549 0.059 Uiso 1 1 calc R . .
O4 O 0.23640(14) -0.2491(2) -0.09647(8) 0.0707(6) Uani 1 1 d . . .
C4 C 0.0682(3) -0.0502(5) -0.19042(13) 0.1165(18) Uani 1 1 d . . .
H4A H 0.0383 -0.0865 -0.2162 0.140 Uiso 1 1 calc R . .
O5 O 0.3118(11) 0.487(5) -0.2161(3) 0.092(9) Uani 0.50(7) 1 d P A 1
O5' O 0.3144(9) 0.570(5) -0.2115(7) 0.097(10) Uani 0.50(7) 1 d P A 2
C5 C 0.0645(3) 0.0735(5) -0.18463(12) 0.1019(15) Uani 1 1 d . . .
H5A H 0.0321 0.1210 -0.2064 0.122 Uiso 1 1 calc R . .
O6 O 0.05157(12) -0.4678(2) -0.13103(7) 0.0695(6) Uani 1 1 d . . .
C6 C 0.1085(2) 0.1290(4) -0.14682(10) 0.0688(9) Uani 1 1 d . . .
H6A H 0.1056 0.2136 -0.1428 0.083 Uiso 1 1 calc R . .
C7 C 0.15761(15) 0.0571(3) -0.11444(8) 0.0457(6) Uani 1 1 d . . .
C8 C 0.20817(14) 0.1192(2) -0.07476(7) 0.0386(5) Uani 1 1 d . . .
C9 C 0.09255(16) -0.2994(3) 0.03929(8) 0.0466(6) Uani 1 1 d . . .
H9A H 0.1232 -0.2757 0.0670 0.056 Uiso 1 1 calc R . .
C10 C 0.00754(16) -0.3197(3) 0.03978(9) 0.0486(6) Uani 1 1 d . . .
H10A H -0.0190 -0.3088 0.0674 0.058 Uiso 1 1 calc R . .
C11 C -0.03765(15) -0.3563(2) -0.00099(8) 0.0434(6) Uani 1 1 d . . .
H11A H -0.0950 -0.3716 -0.0011 0.052 Uiso 1 1 calc R . .
C12 C 0.00296(14) -0.3703(2) -0.04189(8) 0.0399(5) Uani 1 1 d . . .
C13 C 0.08848(14) -0.3484(2) -0.03995(8) 0.0438(6) Uani 1 1 d . . .
H13A H 0.1165 -0.3584 -0.0670 0.053 Uiso 1 1 calc R . .
C14 C -0.02169(15) -0.4460(3) -0.12432(8) 0.0475(6) Uani 1 1 d . . .
C15 C -0.09394(16) -0.4630(3) -0.16177(9) 0.0522(7) Uani 1 1 d . . .
H15A H -0.1448 -0.4797 -0.1458 0.063 Uiso 1 1 calc R . .
C16 C -0.0805(2) -0.5693(3) -0.19448(11) 0.0698(9) Uani 1 1 d . . .
H16A H -0.0760 -0.6451 -0.1766 0.084 Uiso 1 1 calc R . .
H16B H -0.0284 -0.5575 -0.2092 0.084 Uiso 1 1 calc R . .
C17 C -0.1538(2) -0.5785(4) -0.23263(12) 0.0796(11) Uani 1 1 d . . .
H17A H -0.1426 -0.6442 -0.2542 0.096 Uiso 1 1 calc R . .
H17B H -0.2047 -0.5990 -0.2180 0.096 Uiso 1 1 calc R . .
C18 C -0.16747(19) -0.4600(4) -0.26005(10) 0.0687(9) Uani 1 1 d . . .
H18A H -0.1174 -0.4429 -0.2767 0.082 Uiso 1 1 calc R . .
C19 C -0.1810(2) -0.3549(4) -0.22691(11) 0.0825(11) Uani 1 1 d . . .
H19A H -0.2325 -0.3683 -0.2118 0.099 Uiso 1 1 calc R . .
H19B H -0.1870 -0.2790 -0.2447 0.099 Uiso 1 1 calc R . .
C20 C -0.1072(2) -0.3429(3) -0.18914(11) 0.0747(10) Uani 1 1 d . . .
H20A H -0.0566 -0.3223 -0.2040 0.090 Uiso 1 1 calc R . .
H20B H -0.1185 -0.2772 -0.1676 0.090 Uiso 1 1 calc R . .
C21 C 0.37415(16) 0.4136(3) -0.04016(9) 0.0493(6) Uani 1 1 d . . .
H21A H 0.4070 0.3942 -0.0127 0.059 Uiso 1 1 calc R . .
C22 C 0.41026(18) 0.4751(3) -0.07535(10) 0.0577(8) Uani 1 1 d . . .
H22A H 0.4670 0.4951 -0.0716 0.069 Uiso 1 1 calc R . .
C23 C 0.36287(18) 0.5076(3) -0.11641(10) 0.0545(7) Uani 1 1 d . . .
H23A H 0.3868 0.5490 -0.1405 0.065 Uiso 1 1 calc R . .
C24 C 0.27821(16) 0.4761(2) -0.12027(8) 0.0414(6) Uani 1 1 d . . .
C25 C 0.24665(16) 0.4136(2) -0.08356(8) 0.0436(6) Uani 1 1 d . . .
H25A H 0.1899 0.3932 -0.0863 0.052 Uiso 1 1 calc R . .
C26 C 0.2423(2) 0.5244(4) -0.20376(10) 0.0821(12) Uani 1 1 d . . .

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
Cu1 0.0348(2) 0.0595(3) 0.02566(19) -0.00045(18) -0.00512(15) 0.00501(19)
O1 0.0333(9) 0.0672(11) 0.0284(8) -0.0024(8) -0.0025(6) 0.0074(8)
N1 0.0306(10) 0.0646(14) 0.0354(10) -0.0042(10) -0.0053(8) -0.0044(9)
C1 0.0375(14) 0.0641(17) 0.0509(15) -0.0080(13) -0.0082(11) -0.0090(13)
Cu2 0.0307(2) 0.0636(3) 0.0303(2) -0.00520(19) -0.00626(15) -0.00587(19)
O2 0.0249(9) 0.0764(13) 0.0545(10) -0.0109(9) -0.0030(7) -0.0011(8)
N2 0.0230(9) 0.0771(15) 0.0363(10) -0.0125(10) -0.0043(8) 0.0004(9)
C2 0.0441(15) 0.079(2) 0.0334(13) -0.0093(13) -0.0075(11) -0.0069(14)
N3 0.0412(12) 0.0574(13) 0.0296(10) 0.0014(9) -0.0048(8) 0.0038(9)
O3 0.0462(10) 0.0662(12) 0.0399(9) 0.0006(9) -0.0089(7) -0.0020(9)
C3 0.105(3) 0.088(2) 0.0546(19) -0.0164(17) -0.0317(19) -0.014(2)
N4 0.0365(11) 0.0797(16) 0.0302(10) 0.0072(10) -0.0025(8) 0.0099(10)
O4 0.0540(13) 0.0771(15) 0.0787(15) -0.0219(12) -0.0090(11) 0.0045(11)
C4 0.150(4) 0.128(4) 0.059(2) -0.008(2) -0.066(3) -0.017(3)
O5 0.044(4) 0.20(2) 0.035(3) -0.002(5) 0.001(2) 0.026(7)
O5' 0.043(3) 0.20(3) 0.042(4) 0.030(8) 0.000(3) -0.017(7)
C5 0.119(3) 0.126(4) 0.052(2) 0.013(2) -0.049(2) -0.003(3)
O6 0.0315(10) 0.130(2) 0.0470(11) -0.0254(12) 0.0033(8) 0.0000(11)
C6 0.072(2) 0.093(2) 0.0385(14) 0.0072(15) -0.0169(14) 0.0007(18)
C7 0.0353(13) 0.0750(18) 0.0257(11) -0.0021(11) -0.0037(9) -0.0050(12)
C8 0.0302(12) 0.0567(14) 0.0281(11) 0.0023(10) -0.0023(9) -0.0030(10)
C9 0.0397(14) 0.0663(16) 0.0323(12) -0.0057(11) -0.0067(10) -0.0001(12)
C10 0.0378(13) 0.0718(18) 0.0360(13) -0.0078(12) 0.0021(10) 0.0037(12)
C11 0.0287(12) 0.0601(15) 0.0407(13) -0.0048(11) -0.0010(9) 0.0038(11)
C12 0.0299(12) 0.0542(14) 0.0343(12) -0.0054(10) -0.0047(9) 0.0015(10)
C13 0.0299(12) 0.0659(16) 0.0350(12) -0.0062(11) -0.0013(9) -0.0024(11)
C14 0.0313(13) 0.0773(18) 0.0332(12) -0.0071(12) -0.0015(9) -0.0038(12)
C15 0.0325(13) 0.087(2) 0.0361(13) -0.0123(13) -0.0034(10) -0.0042(13)
C16 0.066(2) 0.081(2) 0.0591(19) -0.0216(17) -0.0142(15) -0.0012(17)
C17 0.065(2) 0.108(3) 0.062(2) -0.038(2) -0.0139(16) -0.010(2)
C18 0.0418(16) 0.130(3) 0.0329(13) -0.0163(17) -0.0041(11) -0.0051(17)
C19 0.076(2) 0.111(3) 0.0557(19) -0.0117(19) -0.0262(16) 0.021(2)
C20 0.076(2) 0.083(2) 0.0593(18) -0.0204(17) -0.0274(16) 0.0124(18)
C21 0.0459(15) 0.0606(16) 0.0387(13) 0.0043(12) -0.0123(11) 0.0001(12)
C22 0.0411(15) 0.081(2) 0.0495(16) 0.0094(14) -0.0090(12) -0.0067(14)
C23 0.0467(16) 0.0753(19) 0.0405(14) 0.0077(13) -0.0016(11) -0.0037(13)
C24 0.0396(13) 0.0544(15) 0.0295(11) 0.0000(10) -0.0007(9) 0.0093(11)
C25 0.0360(13) 0.0602(15) 0.0336(12) 0.0005(11) -0.0033(9) 0.0053(11)
C26 0.0424(17) 0.168(4) 0.0352(14) 0.0184(19) -0.0006(12) 0.010(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
Cu1 O1 1.9429(15) 7 ?
Cu1 O1 1.9429(15) . ?
Cu1 N3 2.049(2) . ?
Cu1 N3 2.049(2) 7 ?
O1 C8 1.278(3) . ?
N1 C9 1.330(3) . ?
N1 C13 1.348(3) . ?
N1 Cu2 2.0041(19) . ?
C1 O4 1.227(3) . ?
C1 O3 1.278(3) . ?
C1 C2 1.508(4) . ?
Cu2 O3 1.9532(18) . ?
Cu2 O3 1.9532(18) 7_545 ?
Cu2 N1 2.0041(19) 7_545 ?
O2 C8 1.232(3) . ?
N2 C14 1.346(3) . ?
N2 C12 1.406(3) . ?
N2 H2A 0.8600 . ?
C2 C7 1.382(4) . ?
C2 C3 1.393(4) . ?
N3 C25 1.339(3) . ?
N3 C21 1.347(3) . ?
C3 C4 1.379(5) . ?
C3 H3A 0.9300 . ?
N4 C26 1.341(4) . ?
N4 C24 1.405(3) . ?
N4 H4B 0.8600 . ?
C4 C5 1.359(7) . ?
C4 H4A 0.9300 . ?
O5 C26 1.258(9) . ?
O5' C26 1.290(12) . ?
C5 C6 1.376(5) . ?
C5 H5A 0.9300 . ?
O6 C14 1.224(3) . ?
C6 C7 1.399(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.495(3) . ?
C9 C10 1.377(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.375(3) . ?
C10 H10A 0.9300 . ?
C11 C12 1.387(3) . ?
C11 H11A 0.9300 . ?
C12 C13 1.383(3) . ?
C13 H13A 0.9300 . ?
C14 C15 1.517(3) . ?
C15 C16 1.512(4) . ?
C15 C20 1.528(5) . ?
C15 H15A 0.9800 . ?
C16 C17 1.534(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.514(5) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.510(5) . ?
C18 C26 1.522(4) 2_544 ?
C18 H18A 0.9800 . ?
C19 C20 1.533(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.371(4) . ?
C21 H21A 0.9300 . ?
C22 C23 1.385(4) . ?
C22 H22A 0.9300 . ?
C23 C24 1.391(4) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(4) . ?
C25 H25A 0.9300 . ?
C26 C18 1.522(4) 2_564 ?

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
O1 Cu1 O1 180.00(10) 7 . ?
O1 Cu1 N3 89.27(7) 7 . ?
O1 Cu1 N3 90.73(7) . . ?
O1 Cu1 N3 90.73(7) 7 7 ?
O1 Cu1 N3 89.27(7) . 7 ?
N3 Cu1 N3 180.00(13) . 7 ?
C8 O1 Cu1 105.93(13) . . ?
C9 N1 C13 119.5(2) . . ?
C9 N1 Cu2 118.51(16) . . ?
C13 N1 Cu2 120.99(16) . . ?
O4 C1 O3 124.3(3) . . ?
O4 C1 C2 120.2(3) . . ?
O3 C1 C2 115.4(3) . . ?
O3 Cu2 O3 180.00(8) . 7_545 ?
O3 Cu2 N1 93.42(8) . 7_545 ?
O3 Cu2 N1 86.58(8) 7_545 7_545 ?
O3 Cu2 N1 86.58(8) . . ?
O3 Cu2 N1 93.42(8) 7_545 . ?
N1 Cu2 N1 180.00(17) 7_545 . ?
C14 N2 C12 129.3(2) . . ?
C14 N2 H2A 115.3 . . ?
C12 N2 H2A 115.3 . . ?
C7 C2 C3 119.3(3) . . ?
C7 C2 C1 122.8(2) . . ?
C3 C2 C1 117.7(3) . . ?
C25 N3 C21 117.3(2) . . ?
C25 N3 Cu1 120.92(17) . . ?
C21 N3 Cu1 120.13(16) . . ?
C1 O3 Cu2 109.03(18) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C26 N4 C24 126.8(2) . . ?
C26 N4 H4B 116.6 . . ?
C24 N4 H4B 116.6 . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C2 C7 C6 120.1(2) . . ?
C2 C7 C8 121.0(2) . . ?
C6 C7 C8 119.0(3) . . ?
O2 C8 O1 122.3(2) . . ?
O2 C8 C7 121.3(2) . . ?
O1 C8 C7 116.4(2) . . ?
N1 C9 C10 121.8(2) . . ?
N1 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 119.2(2) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 119.4(2) . . ?
C10 C11 H11A 120.3 . . ?
C12 C11 H11A 120.3 . . ?
C13 C12 C11 118.4(2) . . ?
C13 C12 N2 123.9(2) . . ?
C11 C12 N2 117.7(2) . . ?
N1 C13 C12 121.6(2) . . ?
N1 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
O6 C14 N2 123.5(2) . . ?
O6 C14 C15 123.3(2) . . ?
N2 C14 C15 113.2(2) . . ?
C16 C15 C14 112.8(2) . . ?
C16 C15 C20 111.2(2) . . ?
C14 C15 C20 108.6(2) . . ?
C16 C15 H15A 108.0 . . ?
C14 C15 H15A 108.0 . . ?
C20 C15 H15A 108.0 . . ?
C15 C16 C17 110.3(3) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C16 112.3(3) . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C19 C18 C17 110.2(3) . . ?
C19 C18 C26 111.3(3) . 2_544 ?
C17 C18 C26 109.0(3) . 2_544 ?
C19 C18 H18A 108.8 . . ?
C17 C18 H18A 108.8 . . ?
C26 C18 H18A 108.8 2_544 . ?
C18 C19 C20 111.2(3) . . ?
C18 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C15 C20 C19 110.6(3) . . ?
C15 C20 H20A 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
N3 C21 C22 122.1(2) . . ?
N3 C21 H21A 119.0 . . ?
C22 C21 H21A 119.0 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22A 119.7 . . ?
C23 C22 H22A 119.7 . . ?
C22 C23 C24 117.6(3) . . ?
C22 C23 H23A 121.2 . . ?
C24 C23 H23A 121.2 . . ?
C25 C24 C23 118.4(2) . . ?
C25 C24 N4 117.5(2) . . ?
C23 C24 N4 124.0(2) . . ?
N3 C25 C24 124.0(2) . . ?
N3 C25 H25A 118.0 . . ?
C24 C25 H25A 118.0 . . ?
O5 C26 O5' 41.8(5) . . ?
O5 C26 N4 119.3(10) . . ?
O5' C26 N4 120.7(9) . . ?
O5 C26 C18 120.6(5) . 2_564 ?
O5' C26 C18 120.2(6) . 2_564 ?
N4 C26 C18 114.8(3) . 2_564 ?

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
N2 H2A O2 0.86 1.93 2.774(3) 167.2 3_445
N4 H4B O6 0.86 2.08 2.928(3) 168.7 1_565

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        28.35
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.052

##################################################

data_Complex7
_database_code_depnum_ccdc_archive 'CCDC 848103'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H52 Cu2 N8 O18, 2(H2 O)'
_chemical_formula_sum            'C54 H56 Cu2 N8 O20'
_chemical_formula_weight         1264.17

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   8.5553(10)
_cell_length_b                   8.8213(11)
_cell_length_c                   20.350(3)
_cell_angle_alpha                95.180(2)
_cell_angle_beta                 96.444(2)
_cell_angle_gamma                117.107(2)
_cell_volume                     1341.0(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1125
_cell_measurement_theta_min      2.6625
_cell_measurement_theta_max      18.8192

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             653
_exptl_absorpt_coefficient_mu    0.882
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9104
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.1035
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7218
_reflns_number_gt                4985
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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.
During the refinement, the command 'isor' was used to restrain the non-H atoms O20, O20', C9 and O2W. In addition, the distances between C3, C55 and C10, C23 were restricted by 'dfix' command. The number of restraints is reported as 29, but cannot be completely avoided. Details about that in the X-ray crystallographic analysis can be found in CIF documents.
;

_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^)+(0.0496P)^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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_number_reflns         7218
_refine_ls_number_parameters     769
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1088
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      1.001
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 2.0027(15) 1.7013(13) 0.7222(5) 0.0302(16) Uani 1 1 d . . .
H1 H 1.8960 1.7067 0.7174 0.036 Uiso 1 1 calc R . .
C2 C 2.2489(10) 1.7032(10) 0.7909(4) 0.0266(19) Uani 1 1 d . . .
H2 H 2.3066 1.7069 0.8330 0.032 Uiso 1 1 calc R . .
C3 C 2.0050(12) 1.7071(12) 0.8462(4) 0.029(2) Uani 1 1 d D A .
C4 C 2.3299(11) 1.6990(11) 0.7352(4) 0.030(2) Uani 1 1 d . . .
C5 C 0.2641(13) 1.3009(14) 0.5103(5) 0.055(3) Uani 1 1 d . . .
H5 H 0.2370 1.3864 0.4980 0.066 Uiso 1 1 calc R . .
C6 C 0.4145(13) 1.3440(13) 0.5556(5) 0.046(3) Uani 1 1 d . . .
H6 H 0.4909 1.4584 0.5744 0.055 Uiso 1 1 calc R . .
C7 C 1.6525(13) 1.3731(13) 0.9040(4) 0.034(3) Uani 1 1 d . . .
H7 H 1.6395 1.4587 0.8843 0.041 Uiso 1 1 calc R . .
C8 C 1.1064(13) 1.1739(13) 0.7769(5) 0.046(3) Uani 1 1 d . . .
H8 H 1.0516 1.0490 0.7766 0.055 Uiso 1 1 calc R . .
C9 C 1.9881(14) 1.6870(12) 0.5967(5) 0.033(2) Uani 1 1 d U . .
C10 C -0.1494(10) 0.7752(10) 0.2662(3) 0.0235(19) Uani 1 1 d D . .
C11 C -0.1087(10) 0.7487(10) 0.2022(3) 0.029(2) Uani 1 1 d . . .
H11 H -0.0013 0.7493 0.1982 0.035 Uiso 1 1 calc R . .
C12 C -0.1839(11) 0.7068(11) 0.0765(4) 0.032(2) Uani 1 1 d . . .
C13 C 2.2043(14) 2.2112(13) 0.9885(4) 0.043(3) Uani 1 1 d . . .
H13 H 2.1668 2.2807 0.9671 0.052 Uiso 1 1 calc R . .
C14 C 0.9593(15) 1.1417(16) 0.6582(5) 0.068(4) Uani 1 1 d . . .
H14A H 0.8941 1.0171 0.6541 0.082 Uiso 1 1 calc R . .
H14B H 0.9821 1.1707 0.6142 0.082 Uiso 1 1 calc R . .
C15 C -0.1569(13) 0.3675(14) 0.4613(5) 0.044(3) Uani 1 1 d . . .
H15 H -0.0491 0.3931 0.4875 0.053 Uiso 1 1 calc R . .
C16 C -1.0528(15) 0.1902(14) 0.1629(5) 0.066(4) Uani 1 1 d . . .
H16A H -1.0382 0.1953 0.1165 0.079 Uiso 1 1 calc R . .
H16B H -1.1203 0.0697 0.1673 0.079 Uiso 1 1 calc R . .
C18 C 1.1335(13) 1.2090(15) 0.7055(5) 0.056(3) Uani 1 1 d . . .
H18A H 1.2024 1.3323 0.7063 0.068 Uiso 1 1 calc R . .
H18B H 1.2013 1.1549 0.6892 0.068 Uiso 1 1 calc R . .
C19 C 0.6684(17) 1.1471(17) 0.6378(6) 0.062(4) Uani 1 1 d . . .
C20 C -0.2286(10) 0.7220(10) 0.1461(3) 0.0243(18) Uani 1 1 d . . .
C21 C -0.2895(14) 0.1998(14) 0.4467(5) 0.048(3) Uani 1 1 d . . .
H21 H -0.2723 0.1129 0.4635 0.057 Uiso 1 1 calc R . .
C22 C -1.1578(12) 0.2806(12) 0.1800(5) 0.054(3) Uani 1 1 d . . .
H22 H -1.1002 0.3974 0.1688 0.065 Uiso 1 1 calc R . .
C23 C -0.0148(11) 0.8117(10) 0.3282(4) 0.029(2) Uani 1 1 d D . .
C24 C 2.6508(16) 2.1832(16) 1.1417(8) 0.096(6) Uani 1 1 d . . .
C25 C -1.1672(13) 0.2914(14) 0.2546(5) 0.063(3) Uani 1 1 d . . .
H25A H -1.2252 0.3603 0.2657 0.075 Uiso 1 1 calc R . .
H25B H -1.2392 0.1765 0.2643 0.075 Uiso 1 1 calc R . .
C26 C -0.6994(13) 0.3549(13) 0.3248(5) 0.052(3) Uani 1 1 d . . .
C27 C 1.6872(14) 1.1214(14) 0.9607(5) 0.051(3) Uani 1 1 d . . .
H27 H 1.7003 1.0374 0.9816 0.061 Uiso 1 1 calc R . .
C28 C 2.3628(13) 2.2834(12) 1.0325(5) 0.044(3) Uani 1 1 d . A .
H28 H 2.4354 2.4023 1.0399 0.053 Uiso 1 1 calc R . .
C29 C 2.2957(14) 2.0025(13) 1.0524(5) 0.049(3) Uani 1 1 d . A .
H29 H 2.3232 1.9310 1.0768 0.059 Uiso 1 1 calc R . .
C30 C -0.4479(13) 0.1613(13) 0.4071(4) 0.042(3) Uani 1 1 d . . .
H30 H -0.5378 0.0475 0.3967 0.051 Uiso 1 1 calc R . .
C31 C -0.9833(13) 0.3709(14) 0.2984(4) 0.062(3) Uani 1 1 d . . .
H31A H -0.9143 0.4896 0.2920 0.075 Uiso 1 1 calc R . .
H31B H -0.9959 0.3708 0.3452 0.075 Uiso 1 1 calc R . .
C32 C -0.8658(13) 0.2666(13) 0.2073(4) 0.050(3) Uani 1 1 d . . .
H32A H -0.8094 0.1962 0.1962 0.060 Uiso 1 1 calc R . .
H32B H -0.7910 0.3824 0.1990 0.060 Uiso 1 1 calc R . .
C33 C 0.1540(15) 1.1323(15) 0.4832(5) 0.053(3) Uani 1 1 d . . .
H33 H 0.0538 1.1057 0.4518 0.064 Uiso 1 1 calc R . .
C34 C 1.5209(13) 1.2055(13) 0.8858(5) 0.036(3) Uani 1 1 d . . .
C35 C 1.8157(12) 1.2933(13) 0.9765(5) 0.037(3) Uani 1 1 d . . .
H35 H 1.9173 1.3220 1.0075 0.045 Uiso 1 1 calc R . .
C36 C 0.9855(13) 1.2391(15) 0.8021(5) 0.053(3) Uani 1 1 d . . .
H36A H 1.0477 1.3643 0.8098 0.064 Uiso 1 1 calc R . .
H36B H 0.9589 1.2014 0.8446 0.064 Uiso 1 1 calc R . .
C37 C 1.5403(13) 1.0788(13) 0.9133(5) 0.046(3) Uani 1 1 d . . .
H37 H 1.4545 0.9640 0.9000 0.055 Uiso 1 1 calc R . .
C38 C -0.3345(11) 0.4570(12) 0.3997(4) 0.032(2) Uani 1 1 d . . .
H38 H -0.3497 0.5454 0.3833 0.038 Uiso 1 1 calc R . .
C39 C 0.8096(14) 1.1764(15) 0.7533(5) 0.057(3) Uani 1 1 d . . .
H39A H 0.7388 1.0525 0.7500 0.069 Uiso 1 1 calc R . .
H39B H 0.7421 1.2303 0.7701 0.069 Uiso 1 1 calc R . .
C40 C 0.8473(14) 1.2216(14) 0.6846(5) 0.053(3) Uani 1 1 d . . .
H40 H 0.9109 1.3472 0.6871 0.063 Uiso 1 1 calc R . .
C41 C 2.5007(12) 1.6921(12) 0.7421(4) 0.036(2) Uani 1 1 d . . .
C42 C 2.1006(13) 2.0327(13) 0.9765(5) 0.043(3) Uani 1 1 d . A .
H42 H 1.9950 1.9838 0.9457 0.051 Uiso 1 1 calc R . .
C43 C -0.3071(10) 0.7778(10) 0.2720(4) 0.0247(19) Uani 1 1 d . . .
H43 H -0.3310 0.8000 0.3143 0.030 Uiso 1 1 calc R . .
C44 C -0.4311(10) 0.7474(10) 0.2153(4) 0.0254(19) Uani 1 1 d . . .
C45 C -0.3873(11) 0.7253(10) 0.1522(4) 0.033(2) Uani 1 1 d . . .
H45 H -0.4653 0.7126 0.1139 0.040 Uiso 1 1 calc R . .
C46 C 2.4143(13) 2.1805(13) 1.0654(5) 0.044(3) Uani 1 1 d . . .
C47 C -0.4745(12) 0.2887(12) 0.3830(4) 0.035(2) Uani 1 1 d . . .
C48 C 0.3297(13) 1.0428(13) 0.5431(5) 0.040(3) Uani 1 1 d . . .
H48 H 0.3527 0.9539 0.5540 0.047 Uiso 1 1 calc R . .
C49 C 1.2867(14) 1.2596(14) 0.8243(5) 0.049(3) Uani 1 1 d . . .
C50 C 2.0818(11) 1.6923(10) 0.6647(4) 0.031(2) Uani 1 1 d . . .
C51 C 2.2410(11) 1.6888(10) 0.6720(4) 0.034(2) Uani 1 1 d . . .
H51 H 2.2904 1.6795 0.6343 0.041 Uiso 1 1 calc R . .
C52 C 0.4505(12) 1.2108(13) 0.5730(4) 0.035(3) Uani 1 1 d . . .
C53 C -0.5982(11) 0.7560(11) 0.2196(4) 0.031(2) Uani 1 1 d . . .
C54 C -0.8865(12) 0.2707(13) 0.2809(4) 0.040(3) Uani 1 1 d . . .
H54 H -0.9545 0.1523 0.2894 0.048 Uiso 1 1 calc R . .
C55 C 2.0849(10) 1.7021(10) 0.7853(3) 0.0244(19) Uani 1 1 d D . .
N1 N 2.5844(10) 2.2589(9) 1.1077(4) 0.047(2) Uani 1 1 d . A .
N2 N 1.8009(10) 1.4188(10) 0.9496(3) 0.032(2) Uani 1 1 d . . .
N3 N 0.1843(11) 1.0032(11) 0.5002(4) 0.037(2) Uani 1 1 d . . .
N4 N 0.6065(11) 1.2530(10) 0.6181(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.6700 1.3602 0.6351 0.052 Uiso 1 1 calc R . .
N5 N -0.6377(10) 0.2456(11) 0.3425(4) 0.045(2) Uani 1 1 d . . .
H5A H -0.7056 0.1379 0.3272 0.054 Uiso 1 1 calc R . .
N6 N -0.1797(9) 0.4964(10) 0.4383(3) 0.033(2) Uani 1 1 d . . .
N7 N 1.3620(11) 1.1567(11) 0.8391(4) 0.042(2) Uani 1 1 d . . .
H7A H 1.3084 1.0523 0.8182 0.050 Uiso 1 1 calc R . .
N8 N 2.1469(11) 1.9306(11) 1.0073(4) 0.041(2) Uani 1 1 d . . .
O3 O 2.5998(7) 1.7642(7) 0.8034(3) 0.0419(15) Uani 1 1 d . . .
H3 H 2.5470 1.7998 0.8264 0.063 Uiso 1 1 calc R . .
O4 O 2.5484(10) 1.6305(10) 0.6994(3) 0.064(2) Uani 1 1 d . . .
O4W O 2.1944(7) 1.5915(7) 1.0289(3) 0.0409(16) Uani 1 1 d . . .
O5 O 2.0795(7) 1.7010(8) 0.5507(2) 0.0428(16) Uani 1 1 d . . .
O6 O -0.6180(9) 0.5108(9) 0.3425(4) 0.086(3) Uani 1 1 d . . .
O7 O -0.0745(7) 0.7955(7) 0.3826(2) 0.0358(14) Uani 1 1 d . . .
O8 O -0.0725(8) 0.6498(7) 0.0716(3) 0.0373(15) Uani 1 1 d . . .
O9 O 0.5780(12) 0.9907(11) 0.6209(5) 0.120(5) Uani 1 1 d . . .
O10 O 1.3577(9) 1.4129(10) 0.8459(4) 0.070(2) Uani 1 1 d . . .
O11 O -0.2532(9) 0.7464(10) 0.0313(3) 0.060(2) Uani 1 1 d . . .
O12 O 1.8334(9) 1.6658(12) 0.5898(3) 0.081(3) Uani 1 1 d . . .
O13 O -0.7268(8) 0.6979(8) 0.1743(3) 0.0457(18) Uani 1 1 d . . .
O14 O 1.8768(8) 1.7363(8) 0.8446(3) 0.0468(17) Uani 1 1 d . . .
O16 O 0.1435(8) 0.8557(8) 0.3235(3) 0.0439(16) Uani 1 1 d . . .
O18 O 2.0774(7) 1.6779(7) 0.8986(2) 0.0346(15) Uani 1 1 d . . .
O19 O -0.5993(7) 0.8315(8) 0.2789(2) 0.0449(16) Uani 1 1 d . . .
H19 H -0.5036 0.8632 0.3035 0.067 Uiso 1 1 calc R . .
O20 O 2.541(2) 2.054(2) 1.1668(8) 0.098(7) Uani 0.55(2) 1 d PU A 1
O20' O 2.601(2) 2.018(2) 1.1138(8) 0.058(7) Uani 0.45(2) 1 d PU A 2
Cu1 Cu 1.99345(10) 1.66665(10) 0.98300(4) 0.0297(3) Uani 1 1 d . . .
Cu2 Cu 0.01609(11) 0.74772(11) 0.46476(5) 0.0346(3) Uani 1 1 d . . .
O3W O 0.2598(9) 0.6919(9) 0.4398(3) 0.062(2) Uani 1 1 d . . .
H3WA H 0.3412 0.7307 0.4742 0.075 Uiso 1 1 d R . .
H3WB H 0.3018 0.7425 0.4074 0.075 Uiso 1 1 d R . .
O2W O 0.5989(14) 0.7709(14) 0.5176(5) 0.127(4) Uani 1 1 d U . .
O1W O 0.4480(8) 0.6816(9) 0.9533(3) 0.066(2) Uani 1 1 d . . .
H1WA H 0.4200 0.5939 0.9243 0.079 Uiso 1 1 d R . .
H1WB H 0.5494 0.7091 0.9759 0.079 Uiso 1 1 d R . .
H2WA H 0.6729 0.7425 0.5370 0.079 Uiso 1 1 d R . .
H2WB H 0.5880 0.8395 0.5487 0.079 Uiso 1 1 d R . .
H4WA H 2.2529 1.6413 1.0675 0.079 Uiso 1 1 d R . .
H4WB H 2.2315 1.6160 0.9928 0.079 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
C1 0.032(4) 0.026(4) 0.030(3) 0.001(3) -0.006(3) 0.014(3)
C2 0.022(5) 0.025(5) 0.028(4) -0.001(3) -0.006(3) 0.010(4)
C3 0.027(5) 0.032(5) 0.019(4) -0.002(4) -0.006(4) 0.010(4)
C4 0.020(5) 0.033(5) 0.026(4) -0.001(4) -0.001(4) 0.006(4)
C5 0.044(7) 0.048(7) 0.071(7) 0.000(6) -0.015(6) 0.029(6)
C6 0.043(7) 0.032(6) 0.061(6) -0.003(5) 0.004(5) 0.018(5)
C7 0.032(6) 0.037(7) 0.032(5) -0.007(5) -0.007(4) 0.020(6)
C8 0.044(7) 0.022(6) 0.048(6) -0.001(5) -0.020(5) 0.004(5)
C9 0.033(3) 0.034(3) 0.033(3) 0.0056(11) 0.0044(11) 0.0157(15)
C10 0.026(5) 0.023(5) 0.020(4) 0.002(3) 0.002(3) 0.011(4)
C11 0.018(5) 0.040(5) 0.028(4) 0.006(4) 0.009(4) 0.012(4)
C12 0.018(5) 0.039(5) 0.030(4) 0.000(4) -0.006(4) 0.009(4)
C13 0.055(7) 0.046(7) 0.037(5) 0.005(4) -0.001(5) 0.033(6)
C14 0.063(9) 0.077(9) 0.048(7) -0.012(6) -0.029(6) 0.031(8)
C15 0.034(6) 0.055(8) 0.035(5) 0.000(5) -0.010(5) 0.019(6)
C16 0.074(9) 0.057(8) 0.046(7) 0.004(6) -0.026(6) 0.021(7)
C18 0.032(7) 0.072(8) 0.062(7) -0.003(6) -0.008(5) 0.027(6)
C19 0.062(9) 0.054(8) 0.059(7) 0.009(6) -0.011(6) 0.024(7)
C20 0.021(5) 0.032(5) 0.020(4) -0.001(3) 0.004(3) 0.014(4)
C21 0.042(7) 0.045(7) 0.057(7) 0.006(5) 0.003(5) 0.023(6)
C22 0.036(6) 0.026(6) 0.078(7) -0.001(5) -0.034(5) 0.007(5)
C23 0.031(6) 0.024(5) 0.031(5) -0.004(4) 0.005(4) 0.013(4)
C24 0.045(8) 0.045(8) 0.151(13) 0.031(9) -0.048(9) -0.008(7)
C25 0.033(7) 0.063(8) 0.091(8) 0.022(6) 0.018(6) 0.018(6)
C26 0.034(6) 0.027(6) 0.076(7) 0.009(5) -0.015(5) 0.003(5)
C27 0.051(8) 0.054(7) 0.053(6) 0.019(6) 0.004(5) 0.027(6)
C28 0.047(7) 0.027(6) 0.050(6) 0.001(5) -0.003(5) 0.015(5)
C29 0.052(7) 0.041(7) 0.049(6) 0.001(5) -0.012(5) 0.024(6)
C30 0.041(7) 0.035(6) 0.042(5) -0.001(5) -0.002(5) 0.014(5)
C31 0.046(7) 0.087(9) 0.043(6) 0.001(6) 0.000(5) 0.025(7)
C32 0.045(7) 0.048(7) 0.053(6) 0.005(5) 0.009(5) 0.019(5)
C33 0.054(8) 0.055(8) 0.048(6) 0.008(6) -0.001(5) 0.026(7)
C34 0.039(6) 0.038(6) 0.034(5) -0.001(5) 0.000(4) 0.023(5)
C35 0.023(6) 0.038(7) 0.039(5) 0.000(5) -0.007(4) 0.008(5)
C36 0.041(7) 0.064(8) 0.047(6) 0.006(5) -0.006(5) 0.022(6)
C37 0.044(7) 0.041(6) 0.048(6) -0.005(5) -0.011(5) 0.023(5)
C38 0.025(5) 0.045(6) 0.016(4) 0.002(4) -0.006(3) 0.011(5)
C39 0.043(7) 0.080(9) 0.051(6) 0.012(6) -0.003(5) 0.033(7)
C40 0.040(7) 0.039(7) 0.058(7) 0.001(5) -0.024(5) 0.010(6)
C41 0.033(6) 0.042(6) 0.029(5) 0.014(5) 0.001(5) 0.013(5)
C42 0.038(7) 0.045(7) 0.043(6) -0.006(5) -0.010(5) 0.024(6)
C43 0.018(5) 0.029(5) 0.025(4) -0.002(3) 0.007(3) 0.010(4)
C44 0.019(5) 0.035(6) 0.024(4) 0.007(4) 0.002(3) 0.014(4)
C45 0.031(6) 0.036(6) 0.025(4) 0.000(4) -0.009(4) 0.013(5)
C46 0.048(7) 0.032(6) 0.042(6) 0.001(5) -0.005(5) 0.015(6)
C47 0.035(6) 0.032(6) 0.038(5) 0.006(4) 0.002(4) 0.016(5)
C48 0.028(6) 0.039(7) 0.038(6) 0.013(5) -0.006(5) 0.006(5)
C49 0.042(7) 0.040(7) 0.050(6) -0.002(5) -0.016(5) 0.013(6)
C50 0.039(6) 0.025(5) 0.020(4) 0.005(3) -0.003(4) 0.009(4)
C51 0.032(6) 0.036(5) 0.021(4) -0.001(4) -0.007(4) 0.010(5)
C52 0.027(6) 0.045(7) 0.018(4) -0.004(4) -0.011(4) 0.011(5)
C53 0.032(5) 0.031(5) 0.031(5) 0.007(4) 0.007(4) 0.016(5)
C54 0.023(5) 0.041(6) 0.041(6) 0.009(4) -0.007(4) 0.006(5)
C55 0.025(5) 0.025(5) 0.016(4) 0.003(3) -0.002(3) 0.006(4)
N1 0.034(5) 0.032(5) 0.062(5) -0.001(4) -0.023(4) 0.014(4)
N2 0.025(5) 0.040(5) 0.020(4) 0.003(4) 0.000(3) 0.007(4)
N3 0.038(5) 0.039(6) 0.029(5) 0.003(4) -0.003(4) 0.017(5)
N4 0.036(5) 0.022(5) 0.050(5) -0.002(4) -0.012(4) 0.002(4)
N5 0.022(5) 0.047(6) 0.056(5) -0.008(4) -0.006(4) 0.011(4)
N6 0.025(4) 0.042(5) 0.020(4) -0.002(3) -0.003(3) 0.008(4)
N7 0.038(5) 0.032(5) 0.049(5) 0.002(4) -0.008(4) 0.015(4)
N8 0.045(6) 0.045(6) 0.039(5) 0.005(4) -0.002(4) 0.029(5)
O3 0.032(4) 0.059(4) 0.036(3) 0.000(3) -0.001(3) 0.026(3)
O4 0.055(5) 0.107(7) 0.039(4) -0.006(4) 0.006(3) 0.050(5)
O4W 0.035(4) 0.046(4) 0.031(3) -0.004(3) -0.010(3) 0.015(3)
O5 0.028(4) 0.066(4) 0.019(3) 0.012(3) 0.000(3) 0.009(3)
O6 0.048(5) 0.036(5) 0.139(7) 0.008(5) -0.044(5) 0.004(4)
O7 0.028(4) 0.050(4) 0.022(3) 0.002(3) 0.001(3) 0.014(3)
O8 0.044(4) 0.046(4) 0.032(3) 0.008(3) 0.011(3) 0.028(3)
O9 0.074(7) 0.046(6) 0.195(11) -0.007(6) -0.087(7) 0.019(5)
O10 0.045(5) 0.038(5) 0.106(6) -0.018(4) -0.038(4) 0.017(4)
O11 0.040(4) 0.124(7) 0.024(3) 0.022(4) 0.000(3) 0.046(5)
O12 0.051(5) 0.175(9) 0.027(3) -0.002(4) -0.002(3) 0.068(5)
O13 0.026(4) 0.070(5) 0.039(3) -0.008(3) -0.008(3) 0.027(4)
O14 0.047(4) 0.086(5) 0.032(3) 0.003(3) 0.009(3) 0.053(4)
O16 0.026(4) 0.071(5) 0.032(3) -0.004(3) 0.000(3) 0.023(4)
O18 0.040(4) 0.048(4) 0.020(3) 0.001(3) 0.003(3) 0.026(3)
O19 0.034(4) 0.071(5) 0.027(3) -0.017(3) -0.008(3) 0.030(4)
O20 0.097(8) 0.098(8) 0.097(8) 0.020(2) 0.012(2) 0.044(4)
O20' 0.057(7) 0.057(7) 0.061(7) 0.009(2) 0.005(2) 0.029(4)
Cu1 0.0254(7) 0.0404(8) 0.0200(6) -0.0001(5) -0.0008(5) 0.0147(6)
Cu2 0.0266(7) 0.0478(8) 0.0203(6) 0.0042(5) -0.0034(5) 0.0118(6)
O3W 0.057(5) 0.083(6) 0.039(4) 0.007(4) 0.001(3) 0.029(4)
O2W 0.128(4) 0.126(4) 0.130(4) 0.021(2) 0.013(2) 0.063(3)
O1W 0.046(5) 0.089(6) 0.063(5) 0.003(4) -0.012(4) 0.037(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 C55 1.392(11) . ?
C1 C50 1.430(14) . ?
C1 H1 0.9300 . ?
C2 C55 1.390(10) . ?
C2 C4 1.399(11) . ?
C2 H2 0.9300 . ?
C3 O14 1.233(10) . ?
C3 O18 1.279(9) . ?
C3 C55 1.487(10) . ?
C4 C51 1.393(9) . ?
C4 C41 1.482(12) . ?
C5 C33 1.364(13) . ?
C5 C6 1.369(12) . ?
C5 H5 0.9300 . ?
C6 C52 1.408(13) . ?
C6 H6 0.9300 . ?
C7 N2 1.355(11) . ?
C7 C34 1.372(13) . ?
C7 H7 0.9300 . ?
C8 C36 1.507(14) . ?
C8 C49 1.534(13) . ?
C8 C18 1.534(14) . ?
C8 H8 0.9800 . ?
C9 O12 1.239(11) . ?
C9 O5 1.265(11) . ?
C9 C50 1.504(11) . ?
C10 C43 1.377(10) . ?
C10 C11 1.412(10) . ?
C10 C23 1.511(9) . ?
C11 C20 1.371(9) . ?
C11 H11 0.9300 . ?
C12 O11 1.201(9) . ?
C12 O8 1.273(9) . ?
C12 C20 1.519(10) . ?
C13 C28 1.372(12) . ?
C13 C42 1.391(13) . ?
C13 H13 0.9300 . ?
C14 C18 1.507(12) . ?
C14 C40 1.538(15) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N6 1.352(12) . ?
C15 C21 1.370(14) . ?
C15 H15 0.9300 . ?
C16 C22 1.495(15) . ?
C16 C32 1.553(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 O9 1.226(13) . ?
C19 N4 1.336(13) . ?
C19 C40 1.525(14) . ?
C20 C45 1.390(10) . ?
C21 C30 1.374(12) . ?
C21 H21 0.9300 . ?
C22 C25 1.527(14) . ?
C22 C24 1.530(13) 1_134 ?
C22 H22 0.9800 . ?
C23 O16 1.245(9) . ?
C23 O7 1.262(9) . ?
C24 N1 1.259(12) . ?
C24 O20 1.298(19) . ?
C24 O20' 1.361(19) . ?
C24 C22 1.530(13) 1_976 ?
C25 C31 1.526(12) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 O6 1.220(11) . ?
C26 N5 1.349(12) . ?
C26 C54 1.545(12) . ?
C27 C37 1.372(12) . ?
C27 C35 1.387(13) . ?
C27 H27 0.9300 . ?
C28 C46 1.369(12) . ?
C28 H28 0.9300 . ?
C29 N8 1.328(11) . ?
C29 C46 1.406(13) . ?
C29 H29 0.9300 . ?
C30 C47 1.365(12) . ?
C30 H30 0.9300 . ?
C31 C54 1.506(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C54 1.528(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 N3 1.343(12) . ?
C33 H33 0.9300 . ?
C34 C37 1.361(13) . ?
C34 N7 1.428(11) . ?
C35 N2 1.328(12) . ?
C35 H35 0.9300 . ?
C36 C39 1.536(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 H37 0.9300 . ?
C38 N6 1.338(10) . ?
C38 C47 1.396(12) . ?
C38 H38 0.9300 . ?
C39 C40 1.518(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40 0.9800 . ?
C41 O4 1.189(11) . ?
C41 O3 1.345(9) . ?
C42 N8 1.316(11) . ?
C42 H42 0.9300 . ?
C43 C44 1.393(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.399(10) . ?
C44 C53 1.477(11) . ?
C45 H45 0.9300 . ?
C46 N1 1.425(11) . ?
C47 N5 1.406(11) . ?
C48 N3 1.318(11) . ?
C48 C52 1.391(13) . ?
C48 H48 0.9300 . ?
C49 O10 1.214(11) . ?
C49 N7 1.367(12) . ?
C50 C51 1.369(11) . ?
C51 H51 0.9300 . ?
C52 N4 1.405(11) . ?
C53 O13 1.224(9) . ?
C53 O19 1.327(9) . ?
C54 H54 0.9800 . ?
N2 Cu1 2.038(8) . ?
N3 Cu2 2.047(8) . ?
N4 H4 0.8600 . ?
N5 H5A 0.8600 . ?
N6 Cu2 2.051(8) . ?
N7 H7A 0.8600 . ?
N8 Cu1 2.062(8) . ?
O3 H3 0.8200 . ?
O4W Cu1 2.249(5) . ?
O4W H4WA 0.8415 . ?
O4W H4WB 0.8408 . ?
O5 Cu2 1.909(5) 1_765 ?
O7 Cu2 1.926(5) . ?
O8 Cu1 1.946(5) 1_344 ?
O18 Cu1 1.929(5) . ?
O19 H19 0.8200 . ?
Cu1 O8 1.946(5) 1_766 ?
Cu2 O5 1.909(5) 1_345 ?
O3W H3WA 0.8500 . ?
O3W H3WB 0.8500 . ?
O2W H2WA 0.8523 . ?
O2W H2WB 0.8778 . ?
O1W H1WA 0.8498 . ?
O1W H1WB 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
C55 C1 C50 120.2(9) . . ?
C55 C1 H1 119.9 . . ?
C50 C1 H1 119.9 . . ?
C55 C2 C4 122.2(7) . . ?
C55 C2 H2 118.9 . . ?
C4 C2 H2 118.9 . . ?
O14 C3 O18 123.7(8) . . ?
O14 C3 C55 121.0(7) . . ?
O18 C3 C55 115.3(7) . . ?
C51 C4 C2 118.8(8) . . ?
C51 C4 C41 119.9(7) . . ?
C2 C4 C41 121.1(7) . . ?
C33 C5 C6 119.9(10) . . ?
C33 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C52 118.3(9) . . ?
C5 C6 H6 120.8 . . ?
C52 C6 H6 120.8 . . ?
N2 C7 C34 122.6(9) . . ?
N2 C7 H7 118.7 . . ?
C34 C7 H7 118.7 . . ?
C36 C8 C49 109.6(9) . . ?
C36 C8 C18 111.3(8) . . ?
C49 C8 C18 110.1(9) . . ?
C36 C8 H8 108.6 . . ?
C49 C8 H8 108.6 . . ?
C18 C8 H8 108.6 . . ?
O12 C9 O5 126.2(9) . . ?
O12 C9 C50 119.8(9) . . ?
O5 C9 C50 113.9(8) . . ?
C43 C10 C11 120.0(7) . . ?
C43 C10 C23 120.0(7) . . ?
C11 C10 C23 119.9(7) . . ?
C20 C11 C10 119.6(7) . . ?
C20 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
O11 C12 O8 125.3(8) . . ?
O11 C12 C20 119.9(8) . . ?
O8 C12 C20 114.8(7) . . ?
C28 C13 C42 119.0(9) . . ?
C28 C13 H13 120.5 . . ?
C42 C13 H13 120.5 . . ?
C18 C14 C40 109.9(9) . . ?
C18 C14 H14A 109.7 . . ?
C40 C14 H14A 109.7 . . ?
C18 C14 H14B 109.7 . . ?
C40 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
N6 C15 C21 121.4(9) . . ?
N6 C15 H15 119.3 . . ?
C21 C15 H15 119.3 . . ?
C22 C16 C32 114.1(8) . . ?
C22 C16 H16A 108.7 . . ?
C32 C16 H16A 108.7 . . ?
C22 C16 H16B 108.7 . . ?
C32 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C14 C18 C8 112.2(9) . . ?
C14 C18 H18A 109.2 . . ?
C8 C18 H18A 109.2 . . ?
C14 C18 H18B 109.2 . . ?
C8 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O9 C19 N4 120.1(11) . . ?
O9 C19 C40 120.3(11) . . ?
N4 C19 C40 119.5(11) . . ?
C11 C20 C45 120.2(7) . . ?
C11 C20 C12 121.2(7) . . ?
C45 C20 C12 118.4(7) . . ?
C15 C21 C30 119.4(10) . . ?
C15 C21 H21 120.3 . . ?
C30 C21 H21 120.3 . . ?
C16 C22 C25 110.2(8) . . ?
C16 C22 C24 111.2(10) . 1_134 ?
C25 C22 C24 107.4(11) . 1_134 ?
C16 C22 H22 109.3 . . ?
C25 C22 H22 109.3 . . ?
C24 C22 H22 109.3 1_134 . ?
O16 C23 O7 124.4(7) . . ?
O16 C23 C10 120.0(7) . . ?
O7 C23 C10 115.6(7) . . ?
N1 C24 O20 116.7(14) . . ?
N1 C24 O20' 114.6(12) . . ?
O20 C24 O20' 59.4(10) . . ?
N1 C24 C22 120.9(10) . 1_976 ?
O20 C24 C22 116.1(13) . 1_976 ?
O20' C24 C22 114.0(13) . 1_976 ?
C31 C25 C22 112.4(8) . . ?
C31 C25 H25A 109.1 . . ?
C22 C25 H25A 109.1 . . ?
C31 C25 H25B 109.1 . . ?
C22 C25 H25B 109.1 . . ?
H25A C25 H25B 107.9 . . ?
O6 C26 N5 123.8(9) . . ?
O6 C26 C54 120.2(9) . . ?
N5 C26 C54 115.9(9) . . ?
C37 C27 C35 118.2(10) . . ?
C37 C27 H27 120.9 . . ?
C35 C27 H27 120.9 . . ?
C46 C28 C13 120.0(9) . . ?
C46 C28 H28 120.0 . . ?
C13 C28 H28 120.0 . . ?
N8 C29 C46 123.8(9) . . ?
N8 C29 H29 118.1 . . ?
C46 C29 H29 118.1 . . ?
C47 C30 C21 120.5(10) . . ?
C47 C30 H30 119.7 . . ?
C21 C30 H30 119.7 . . ?
C54 C31 C25 110.6(8) . . ?
C54 C31 H31A 109.5 . . ?
C25 C31 H31A 109.5 . . ?
C54 C31 H31B 109.5 . . ?
C25 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C54 C32 C16 109.1(8) . . ?
C54 C32 H32A 109.9 . . ?
C16 C32 H32A 109.9 . . ?
C54 C32 H32B 109.9 . . ?
C16 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
N3 C33 C5 122.6(10) . . ?
N3 C33 H33 118.7 . . ?
C5 C33 H33 118.7 . . ?
C37 C34 C7 119.2(9) . . ?
C37 C34 N7 117.8(10) . . ?
C7 C34 N7 123.0(9) . . ?
N2 C35 C27 123.3(9) . . ?
N2 C35 H35 118.4 . . ?
C27 C35 H35 118.4 . . ?
C8 C36 C39 113.2(9) . . ?
C8 C36 H36A 108.9 . . ?
C39 C36 H36A 108.9 . . ?
C8 C36 H36B 108.9 . . ?
C39 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C34 C37 C27 119.5(10) . . ?
C34 C37 H37 120.2 . . ?
C27 C37 H37 120.2 . . ?
N6 C38 C47 122.8(9) . . ?
N6 C38 H38 118.6 . . ?
C47 C38 H38 118.6 . . ?
C40 C39 C36 110.1(9) . . ?
C40 C39 H39A 109.6 . . ?
C36 C39 H39A 109.6 . . ?
C40 C39 H39B 109.6 . . ?
C36 C39 H39B 109.6 . . ?
H39A C39 H39B 108.2 . . ?
C39 C40 C19 107.5(10) . . ?
C39 C40 C14 110.3(9) . . ?
C19 C40 C14 109.4(9) . . ?
C39 C40 H40 109.9 . . ?
C19 C40 H40 109.9 . . ?
C14 C40 H40 109.9 . . ?
O4 C41 O3 122.4(9) . . ?
O4 C41 C4 125.4(7) . . ?
O3 C41 C4 112.2(8) . . ?
N8 C42 C13 122.2(9) . . ?
N8 C42 H42 118.9 . . ?
C13 C42 H42 118.9 . . ?
C10 C43 C44 120.7(7) . . ?
C10 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
C43 C44 C45 118.6(7) . . ?
C43 C44 C53 122.1(7) . . ?
C45 C44 C53 119.0(7) . . ?
C20 C45 C44 120.7(7) . . ?
C20 C45 H45 119.6 . . ?
C44 C45 H45 119.6 . . ?
C28 C46 C29 116.5(9) . . ?
C28 C46 N1 118.4(9) . . ?
C29 C46 N1 125.0(9) . . ?
C30 C47 C38 117.4(8) . . ?
C30 C47 N5 119.3(9) . . ?
C38 C47 N5 123.3(8) . . ?
N3 C48 C52 123.3(10) . . ?
N3 C48 H48 118.3 . . ?
C52 C48 H48 118.3 . . ?
O10 C49 N7 123.0(9) . . ?
O10 C49 C8 120.1(10) . . ?
N7 C49 C8 117.0(9) . . ?
C51 C50 C1 119.9(7) . . ?
C51 C50 C9 120.9(8) . . ?
C1 C50 C9 119.2(8) . . ?
C50 C51 C4 120.6(8) . . ?
C50 C51 H51 119.7 . . ?
C4 C51 H51 119.7 . . ?
C48 C52 N4 123.2(9) . . ?
C48 C52 C6 117.6(8) . . ?
N4 C52 C6 119.1(9) . . ?
O13 C53 O19 121.7(8) . . ?
O13 C53 C44 124.7(7) . . ?
O19 C53 C44 113.6(7) . . ?
C31 C54 C32 110.9(8) . . ?
C31 C54 C26 109.9(8) . . ?
C32 C54 C26 108.8(8) . . ?
C31 C54 H54 109.1 . . ?
C32 C54 H54 109.1 . . ?
C26 C54 H54 109.1 . . ?
C2 C55 C1 118.1(8) . . ?
C2 C55 C3 120.0(6) . . ?
C1 C55 C3 121.9(8) . . ?
C24 N1 C46 126.3(9) . . ?
C35 N2 C7 117.1(9) . . ?
C35 N2 Cu1 118.4(6) . . ?
C7 N2 Cu1 124.4(7) . . ?
C48 N3 C33 118.2(10) . . ?
C48 N3 Cu2 117.8(7) . . ?
C33 N3 Cu2 124.0(7) . . ?
C19 N4 C52 128.0(10) . . ?
C19 N4 H4 116.0 . . ?
C52 N4 H4 116.0 . . ?
C26 N5 C47 127.0(8) . . ?
C26 N5 H5A 116.5 . . ?
C47 N5 H5A 116.5 . . ?
C38 N6 C15 118.5(8) . . ?
C38 N6 Cu2 120.9(7) . . ?
C15 N6 Cu2 120.6(6) . . ?
C49 N7 C34 126.4(9) . . ?
C49 N7 H7A 116.8 . . ?
C34 N7 H7A 116.8 . . ?
C42 N8 C29 118.2(9) . . ?
C42 N8 Cu1 119.9(7) . . ?
C29 N8 Cu1 121.8(7) . . ?
C41 O3 H3 109.5 . . ?
Cu1 O4W H4WA 118.9 . . ?
Cu1 O4W H4WB 80.5 . . ?
H4WA O4W H4WB 125.3 . . ?
C9 O5 Cu2 122.5(6) . 1_765 ?
C23 O7 Cu2 129.0(5) . . ?
C12 O8 Cu1 109.5(5) . 1_344 ?
C3 O18 Cu1 123.8(5) . . ?
C53 O19 H19 109.5 . . ?
O18 Cu1 O8 174.2(2) . 1_766 ?
O18 Cu1 N2 90.6(3) . . ?
O8 Cu1 N2 90.1(3) 1_766 . ?
O18 Cu1 N8 89.0(3) . . ?
O8 Cu1 N8 91.6(3) 1_766 . ?
N2 Cu1 N8 167.5(3) . . ?
O18 Cu1 O4W 92.0(2) . . ?
O8 Cu1 O4W 82.3(2) 1_766 . ?
N2 Cu1 O4W 94.4(3) . . ?
N8 Cu1 O4W 98.1(3) . . ?
O5 Cu2 O7 172.3(3) 1_345 . ?
O5 Cu2 N3 87.5(3) 1_345 . ?
O7 Cu2 N3 93.0(3) . . ?
O5 Cu2 N6 90.2(3) 1_345 . ?
O7 Cu2 N6 88.1(3) . . ?
N3 Cu2 N6 170.9(3) . . ?
H3WA O3W H3WB 109.5 . . ?
H2WA O2W H2WB 105.0 . . ?
H1WA O1W H1WB 107.7 . . ?

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
O3W H3WB O16 0.85 2.60 3.175(9) 125.8 .
N5 H5A O16 0.86 2.21 3.035(10) 160.8 1_445
O1W H1WA O10 0.85 1.99 2.831(10) 171.0 1_445
O1W H1WB O11 0.85 1.80 2.641(8) 171.9 1_656
O2W H2WA O12 0.85 2.04 2.885(12) 174.5 1_445
O2W H2WB O9 0.88 1.93 2.807(16) 176.0 .
O3W H3WB O6 0.85 2.72 2.996(12) 100.8 1_655
O4W H4WA O13 0.84 2.16 2.926(8) 152.2 1_866
O4W H4WB O1W 0.84 1.96 2.665(9) 140.5 1_765
O4W H4WB O18 0.84 2.45 3.013(7) 125.5 .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.081


##################################################
data_Complex3
_database_code_depnum_ccdc_archive 'CCDC 885676'
#TrackingRef '- Revised Complexes 1-7.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H34 Co3 N4 O18, 4(H2 O)'
_chemical_formula_sum            'C36 H42 Co3 N4 O22'
_chemical_formula_weight         1059.53

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c '

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                   6.1088(4)
_cell_length_b                   20.6761(15)
_cell_length_c                   16.9831(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.878(2)
_cell_angle_gamma                90.00
_cell_volume                     2052.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4027
_cell_measurement_theta_min      2.6933
_cell_measurement_theta_max      24.9701

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_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  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16255
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         28.29
_reflns_number_total             5093
_reflns_number_gt                3866
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_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^)+(0.0496P)^2^+0.4997P] 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         5062
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 1.0353(3) 0.19961(9) 0.64426(11) 0.0251(4) Uani 1 1 d . . .
C1 C 0.9964(4) 0.11198(11) 0.11316(13) 0.0246(5) Uani 1 1 d . . .
C2 C 1.0074(4) 0.13690(10) 0.19775(13) 0.0219(4) Uani 1 1 d . . .
C3 C 1.2113(4) 0.12718(12) 0.25939(14) 0.0274(5) Uani 1 1 d . . .
H3 H 1.3287 0.1037 0.2482 0.033 Uiso 1 1 calc R . .
C8 C 0.8286(4) 0.17134(10) 0.21506(13) 0.0210(4) Uani 1 1 d . . .
C4 C 1.2409(4) 0.15222(12) 0.33749(13) 0.0278(5) Uani 1 1 d . . .
H4 H 1.3795 0.1467 0.3780 0.033 Uiso 1 1 calc R . .
C7 C 0.8597(4) 0.19462(11) 0.29471(13) 0.0242(5) Uani 1 1 d . . .
H7 H 0.7410 0.2166 0.3071 0.029 Uiso 1 1 calc R . .
C5 C 1.0643(4) 0.18550(11) 0.35538(13) 0.0241(5) Uani 1 1 d . . .
C6 C 1.0922(4) 0.21171(11) 0.43965(13) 0.0271(5) Uani 1 1 d . . .
O4 O 0.9281(4) 0.23710(10) 0.45743(11) 0.0459(5) Uani 1 1 d . . .
O3 O 1.2845(3) 0.20796(9) 0.49405(9) 0.0339(4) Uani 1 1 d . . .
C9 C 0.6084(4) 0.18498(12) 0.15001(13) 0.0255(5) Uani 1 1 d . . .
C10 C 1.1498(4) 0.18110(13) 0.72150(15) 0.0336(6) Uani 1 1 d . . .
H10 H 1.2949 0.1979 0.7459 0.040 Uiso 1 1 calc R . .
C11 C 1.0585(5) 0.13826(14) 0.76506(16) 0.0415(7) Uani 1 1 d . . .
H11 H 1.1417 0.1267 0.8183 0.050 Uiso 1 1 calc R . .
C12 C 0.8451(5) 0.11232(14) 0.73059(16) 0.0397(6) Uani 1 1 d . . .
H12 H 0.7821 0.0833 0.7598 0.048 Uiso 1 1 calc R . .
C13 C 0.7259(4) 0.13054(12) 0.65103(14) 0.0275(5) Uani 1 1 d . . .
C14 C 0.8265(4) 0.17443(11) 0.61064(14) 0.0266(5) Uani 1 1 d . . .
H14A H 0.7454 0.1871 0.5576 0.032 Uiso 1 1 calc R . .
C15 C 0.4020(4) 0.05275(12) 0.62097(16) 0.0314(5) Uani 1 1 d . . .
C16 C 0.1708(4) 0.04090(13) 0.55779(16) 0.0331(6) Uani 1 1 d . . .
H16 H 0.0868 0.0819 0.5489 0.040 Uiso 1 1 calc R . .
C17 C 0.1995(4) 0.01951(15) 0.47607(16) 0.0399(6) Uani 1 1 d . . .
H17A H 0.2880 -0.0202 0.4840 0.048 Uiso 1 1 calc R . .
H17B H 0.2844 0.0523 0.4564 0.048 Uiso 1 1 calc R . .
C18 C 0.0292(4) -0.00822(14) 0.58874(16) 0.0380(6) Uani 1 1 d . . .
H18A H 0.0029 0.0075 0.6390 0.046 Uiso 1 1 calc R . .
H18B H 0.1123 -0.0487 0.6010 0.046 Uiso 1 1 calc R . .
N2 N 0.5054(3) 0.10801(10) 0.60791(13) 0.0318(5) Uani 1 1 d . . .
H2 H 0.4273 0.1323 0.5686 0.038 Uiso 1 1 calc R . .
O1 O 0.9533(3) 0.05320(8) 0.09937(10) 0.0366(4) Uani 1 1 d . . .
O2 O 1.0471(3) 0.35032(8) 0.56321(9) 0.0295(4) Uani 1 1 d . . .
O3W O 0.7104(4) -0.05488(11) 0.00974(14) 0.0610(7) Uani 1 1 d . . .
H3W H 0.6791 -0.0444 0.0518 0.092 Uiso 1 1 calc R . .
O4W O 1.2223(4) -0.05684(11) 0.08693(13) 0.0568(6) Uani 1 1 d . . .
H4W H 1.2664 -0.0870 0.0641 0.085 Uiso 1 1 calc R . .
O5 O 0.4757(3) 0.22554(8) 0.16883(10) 0.0295(4) Uani 1 1 d . . .
O6 O 0.5655(3) 0.15782(10) 0.08222(10) 0.0383(4) Uani 1 1 d . . .
O7 O 0.4884(3) 0.01540(10) 0.67689(13) 0.0512(6) Uani 1 1 d . . .
Co1 Co 1.18568(5) 0.262834(16) 0.581004(18) 0.02385(10) Uani 1 1 d . . .
Co2 Co 1.0000 0.0000 0.0000 0.03489(14) Uani 1 2 d S . .
O1W O 1.6055(5) 0.00787(16) 0.17208(16) 0.0904(10) Uani 1 1 d . . .
O2W O 0.5661(4) 0.17421(10) 0.91444(12) 0.0535(5) Uani 1 1 d . . .
H2WB H 0.5233 0.1787 0.9575 0.064 Uiso 1 1 d R . .
H2WA H 0.6639 0.2035 0.9146 0.064 Uiso 1 1 d R . .
H1WB H 1.6178 0.0111 0.2225 0.064 Uiso 1 1 d R . .
H4WB H 1.3455 -0.0352 0.1098 0.064 Uiso 1 1 d R . .
H1WA H 1.7219 0.0268 0.1586 0.064 Uiso 1 1 d R . .
H3WB H 0.6465 -0.0764 -0.0344 0.064 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
N1 0.0232(10) 0.0257(10) 0.0252(10) -0.0041(8) 0.0054(8) -0.0032(8)
C1 0.0245(12) 0.0278(12) 0.0214(11) -0.0057(9) 0.0065(9) 0.0012(10)
C2 0.0275(12) 0.0195(11) 0.0184(10) -0.0017(8) 0.0061(9) 0.0001(9)
C3 0.0254(12) 0.0318(13) 0.0250(11) -0.0004(9) 0.0075(9) 0.0083(10)
C8 0.0228(11) 0.0209(11) 0.0177(10) -0.0005(8) 0.0034(8) 0.0020(9)
C4 0.0239(12) 0.0350(13) 0.0203(11) 0.0028(9) -0.0003(9) 0.0037(10)
C7 0.0266(12) 0.0243(12) 0.0217(11) -0.0021(9) 0.0071(9) 0.0052(9)
C5 0.0290(12) 0.0234(12) 0.0176(10) -0.0020(8) 0.0034(9) -0.0005(9)
C6 0.0371(14) 0.0228(12) 0.0195(11) -0.0003(9) 0.0050(10) 0.0002(10)
O4 0.0520(12) 0.0599(13) 0.0223(9) -0.0096(8) 0.0054(8) 0.0227(10)
O3 0.0333(10) 0.0461(11) 0.0171(8) -0.0043(7) -0.0009(7) -0.0033(8)
C9 0.0238(12) 0.0324(13) 0.0189(11) 0.0011(9) 0.0041(9) -0.0006(10)
C10 0.0271(13) 0.0393(15) 0.0291(13) -0.0014(11) -0.0005(10) -0.0078(11)
C11 0.0424(16) 0.0485(17) 0.0248(13) 0.0066(11) -0.0040(11) -0.0117(13)
C12 0.0410(15) 0.0428(16) 0.0328(14) 0.0074(12) 0.0068(11) -0.0129(13)
C13 0.0217(12) 0.0272(13) 0.0310(12) -0.0052(9) 0.0037(9) -0.0041(10)
C14 0.0256(12) 0.0266(12) 0.0263(11) -0.0033(9) 0.0053(9) -0.0019(10)
C15 0.0247(12) 0.0305(13) 0.0391(14) 0.0006(11) 0.0092(10) -0.0041(10)
C16 0.0248(13) 0.0305(13) 0.0423(14) -0.0003(11) 0.0069(11) -0.0041(11)
C17 0.0283(14) 0.0503(17) 0.0415(15) -0.0011(13) 0.0108(11) -0.0128(12)
C18 0.0288(14) 0.0475(17) 0.0382(14) -0.0008(12) 0.0104(11) -0.0143(12)
N2 0.0241(10) 0.0308(11) 0.0358(11) 0.0045(9) 0.0016(8) -0.0055(9)
O1 0.0583(12) 0.0264(9) 0.0312(9) -0.0101(7) 0.0226(9) -0.0066(8)
O2 0.0384(10) 0.0297(9) 0.0208(8) 0.0032(7) 0.0094(7) 0.0022(7)
O3W 0.0841(17) 0.0594(14) 0.0540(13) -0.0291(11) 0.0429(12) -0.0331(12)
O4W 0.0797(17) 0.0419(13) 0.0468(12) -0.0059(10) 0.0155(11) 0.0018(11)
O5 0.0252(9) 0.0345(10) 0.0250(8) 0.0010(7) 0.0011(7) 0.0096(7)
O6 0.0307(10) 0.0588(13) 0.0210(8) -0.0103(8) 0.0005(7) 0.0008(9)
O7 0.0405(12) 0.0455(12) 0.0569(13) 0.0175(10) -0.0028(10) -0.0139(10)
Co1 0.02281(17) 0.02733(18) 0.01942(16) -0.00438(12) 0.00299(12) -0.00348(13)
Co2 0.0494(3) 0.0298(3) 0.0310(3) -0.0110(2) 0.0204(2) -0.0076(2)
O1W 0.084(2) 0.128(3) 0.0541(16) 0.0150(16) 0.0125(14) -0.0494(18)
O2W 0.0559(13) 0.0590(14) 0.0423(12) -0.0076(10) 0.0089(10) -0.0139(11)

_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
N1 C14 1.342(3) . ?
N1 C10 1.350(3) . ?
N1 Co1 2.0688(19) . ?
C1 O1 1.251(3) . ?
C1 O2 1.255(3) 4_565 ?
C1 C2 1.509(3) . ?
C2 C3 1.390(3) . ?
C2 C8 1.405(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C8 C7 1.396(3) . ?
C8 C9 1.499(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C7 C5 1.383(3) . ?
C7 H7 0.9300 . ?
C5 C6 1.493(3) . ?
C6 O4 1.244(3) . ?
C6 O3 1.268(3) . ?
O4 Co1 2.2902(19) . ?
O3 Co1 2.0857(17) . ?
C9 O6 1.239(3) . ?
C9 O5 1.270(3) . ?
C10 C11 1.372(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.388(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(3) . ?
C13 N2 1.412(3) . ?
C14 H14A 0.9300 . ?
C15 O7 1.219(3) . ?
C15 N2 1.354(3) . ?
C15 C16 1.525(3) . ?
C16 C17 1.514(4) . ?
C16 C18 1.523(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.525(4) 3_556 ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C17 1.525(4) 3_556 ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N2 H2 0.8600 . ?
O1 Co2 2.1022(15) . ?
O2 C1 1.255(3) 4_566 ?
O2 Co1 1.9828(17) . ?
O3W Co2 2.148(2) . ?
O3W H3W 0.8200 . ?
O3W H3WB 0.8618 . ?
O4W Co2 2.059(2) . ?
O4W H4W 0.8200 . ?
O4W H4WB 0.8654 . ?
O5 Co1 1.9714(16) 4_465 ?
Co1 O5 1.9714(16) 4_666 ?
Co2 O4W 2.059(2) 3_755 ?
Co2 O1 2.1022(15) 3_755 ?
Co2 O3W 2.148(2) 3_755 ?
O1W H1WB 0.8400 . ?
O1W H1WA 0.8976 . ?
O2W H2WB 0.8501 . ?
O2W H2WA 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
C14 N1 C10 117.6(2) . . ?
C14 N1 Co1 122.31(16) . . ?
C10 N1 Co1 120.05(16) . . ?
O1 C1 O2 123.8(2) . 4_565 ?
O1 C1 C2 117.3(2) . . ?
O2 C1 C2 118.7(2) 4_565 . ?
C3 C2 C8 119.81(19) . . ?
C3 C2 C1 116.76(19) . . ?
C8 C2 C1 123.36(19) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C7 C8 C2 118.8(2) . . ?
C7 C8 C9 119.33(19) . . ?
C2 C8 C9 121.81(19) . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C5 C7 C8 121.0(2) . . ?
C5 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C5 C4 119.8(2) . . ?
C7 C5 C6 119.5(2) . . ?
C4 C5 C6 120.7(2) . . ?
O4 C6 O3 119.3(2) . . ?
O4 C6 C5 120.7(2) . . ?
O3 C6 C5 120.0(2) . . ?
C6 O4 Co1 86.15(15) . . ?
C6 O3 Co1 94.89(14) . . ?
O6 C9 O5 123.7(2) . . ?
O6 C9 C8 120.1(2) . . ?
O5 C9 C8 116.14(19) . . ?
N1 C10 C11 122.0(2) . . ?
N1 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C13 118.3(2) . . ?
C11 C12 H12 120.9 . . ?
C13 C12 H12 120.9 . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 N2 116.9(2) . . ?
C12 C13 N2 124.5(2) . . ?
N1 C14 C13 123.2(2) . . ?
N1 C14 H14A 118.4 . . ?
C13 C14 H14A 118.4 . . ?
O7 C15 N2 123.0(2) . . ?
O7 C15 C16 123.3(2) . . ?
N2 C15 C16 113.6(2) . . ?
C17 C16 C18 110.5(2) . . ?
C17 C16 C15 111.2(2) . . ?
C18 C16 C15 111.5(2) . . ?
C17 C16 H16 107.8 . . ?
C18 C16 H16 107.8 . . ?
C15 C16 H16 107.8 . . ?
C16 C17 C18 112.4(2) . 3_556 ?
C16 C17 H17A 109.1 . . ?
C18 C17 H17A 109.1 3_556 . ?
C16 C17 H17B 109.1 . . ?
C18 C17 H17B 109.1 3_556 . ?
H17A C17 H17B 107.9 . . ?
C16 C18 C17 110.3(2) . 3_556 ?
C16 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 3_556 . ?
C16 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 3_556 . ?
H18A C18 H18B 108.1 . . ?
C15 N2 C13 127.8(2) . . ?
C15 N2 H2 116.1 . . ?
C13 N2 H2 116.1 . . ?
C1 O1 Co2 126.03(15) . . ?
C1 O2 Co1 129.92(14) 4_566 . ?
Co2 O3W H3W 109.5 . . ?
Co2 O3W H3WB 112.4 . . ?
H3W O3W H3WB 137.1 . . ?
Co2 O4W H4W 109.5 . . ?
Co2 O4W H4WB 109.4 . . ?
H4W O4W H4WB 104.1 . . ?
C9 O5 Co1 112.90(14) . 4_465 ?
O5 Co1 O2 104.72(7) 4_666 . ?
O5 Co1 N1 96.95(7) 4_666 . ?
O2 Co1 N1 114.92(7) . . ?
O5 Co1 O3 102.76(7) 4_666 . ?
O2 Co1 O3 125.93(7) . . ?
N1 Co1 O3 106.70(7) . . ?
O5 Co1 O4 161.61(7) 4_666 . ?
O2 Co1 O4 85.58(7) . . ?
N1 Co1 O4 92.21(8) . . ?
O3 Co1 O4 59.20(7) . . ?
O4W Co2 O4W 180.00(15) . 3_755 ?
O4W Co2 O1 93.55(8) . 3_755 ?
O4W Co2 O1 86.45(8) 3_755 3_755 ?
O4W Co2 O1 86.45(8) . . ?
O4W Co2 O1 93.55(8) 3_755 . ?
O1 Co2 O1 180.00(12) 3_755 . ?
O4W Co2 O3W 88.30(10) . 3_755 ?
O4W Co2 O3W 91.70(10) 3_755 3_755 ?
O1 Co2 O3W 84.70(7) 3_755 3_755 ?
O1 Co2 O3W 95.30(7) . 3_755 ?
O4W Co2 O3W 91.70(10) . . ?
O4W Co2 O3W 88.30(10) 3_755 . ?
O1 Co2 O3W 95.30(7) 3_755 . ?
O1 Co2 O3W 84.70(7) . . ?
O3W Co2 O3W 180.00(18) 3_755 . ?
H1WB O1W H1WA 112.5 . . ?
H2WB O2W H2WA 108.1 . . ?

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
O1 C1 C2 C3 81.9(3) . . . . ?
O2 C1 C2 C3 -92.9(3) 4_565 . . . ?
O1 C1 C2 C8 -101.3(3) . . . . ?
O2 C1 C2 C8 83.9(3) 4_565 . . . ?
C8 C2 C3 C4 -1.1(3) . . . . ?
C1 C2 C3 C4 175.8(2) . . . . ?
C3 C2 C8 C7 -0.6(3) . . . . ?
C1 C2 C8 C7 -177.4(2) . . . . ?
C3 C2 C8 C9 177.9(2) . . . . ?
C1 C2 C8 C9 1.2(3) . . . . ?
C2 C3 C4 C5 2.0(4) . . . . ?
C2 C8 C7 C5 1.5(3) . . . . ?
C9 C8 C7 C5 -177.1(2) . . . . ?
C8 C7 C5 C4 -0.7(3) . . . . ?
C8 C7 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C7 -1.1(4) . . . . ?
C3 C4 C5 C6 178.9(2) . . . . ?
C7 C5 C6 O4 5.6(4) . . . . ?
C4 C5 C6 O4 -174.3(2) . . . . ?
C7 C5 C6 O3 -174.6(2) . . . . ?
C4 C5 C6 O3 5.4(3) . . . . ?
O3 C6 O4 Co1 6.1(2) . . . . ?
C5 C6 O4 Co1 -174.2(2) . . . . ?
O4 C6 O3 Co1 -6.7(3) . . . . ?
C5 C6 O3 Co1 173.56(19) . . . . ?
C7 C8 C9 O6 -170.5(2) . . . . ?
C2 C8 C9 O6 10.9(3) . . . . ?
C7 C8 C9 O5 10.2(3) . . . . ?
C2 C8 C9 O5 -168.3(2) . . . . ?
C14 N1 C10 C11 -0.1(4) . . . . ?
Co1 N1 C10 C11 -178.6(2) . . . . ?
N1 C10 C11 C12 0.3(4) . . . . ?
C10 C11 C12 C13 0.1(4) . . . . ?
C11 C12 C13 C14 -0.7(4) . . . . ?
C11 C12 C13 N2 -179.9(3) . . . . ?
C10 N1 C14 C13 -0.5(3) . . . . ?
Co1 N1 C14 C13 177.96(17) . . . . ?
C12 C13 C14 N1 0.9(4) . . . . ?
N2 C13 C14 N1 -179.8(2) . . . . ?
O7 C15 C16 C17 -104.2(3) . . . . ?
N2 C15 C16 C17 74.2(3) . . . . ?
O7 C15 C16 C18 19.6(4) . . . . ?
N2 C15 C16 C18 -161.9(2) . . . . ?
C18 C16 C17 C18 56.4(3) . . . 3_556 ?
C15 C16 C17 C18 -179.2(2) . . . 3_556 ?
C17 C16 C18 C17 -55.2(3) . . . 3_556 ?
C15 C16 C18 C17 -179.4(2) . . . 3_556 ?
O7 C15 N2 C13 3.5(4) . . . . ?
C16 C15 N2 C13 -174.9(2) . . . . ?
C14 C13 N2 C15 157.7(2) . . . . ?
C12 C13 N2 C15 -23.2(4) . . . . ?
O2 C1 O1 Co2 9.5(3) 4_565 . . . ?
C2 C1 O1 Co2 -165.00(15) . . . . ?
O6 C9 O5 Co1 3.2(3) . . . 4_465 ?
C8 C9 O5 Co1 -177.51(15) . . . 4_465 ?
C1 O2 Co1 O5 -56.8(2) 4_566 . . 4_666 ?
C1 O2 Co1 N1 48.3(2) 4_566 . . . ?
C1 O2 Co1 O3 -174.99(18) 4_566 . . . ?
C1 O2 Co1 O4 138.7(2) 4_566 . . . ?
C14 N1 Co1 O5 -179.01(18) . . . 4_666 ?
C10 N1 Co1 O5 -0.56(19) . . . 4_666 ?
C14 N1 Co1 O2 71.17(19) . . . . ?
C10 N1 Co1 O2 -110.38(18) . . . . ?
C14 N1 Co1 O3 -73.42(19) . . . . ?
C10 N1 Co1 O3 105.03(18) . . . . ?
C14 N1 Co1 O4 -14.98(18) . . . . ?
C10 N1 Co1 O4 163.47(18) . . . . ?
C6 O3 Co1 O5 -172.48(14) . . . 4_666 ?
C6 O3 Co1 O2 -53.41(17) . . . . ?
C6 O3 Co1 N1 86.13(15) . . . . ?
C6 O3 Co1 O4 3.71(14) . . . . ?
C6 O4 Co1 O5 8.1(3) . . . 4_666 ?
C6 O4 Co1 O2 133.23(16) . . . . ?
C6 O4 Co1 N1 -111.94(16) . . . . ?
C6 O4 Co1 O3 -3.77(14) . . . . ?
C1 O1 Co2 O4W 119.5(2) . . . . ?
C1 O1 Co2 O4W -60.5(2) . . . 3_755 ?
C1 O1 Co2 O1 -15.66(15) . . . 3_755 ?
C1 O1 Co2 O3W 31.5(2) . . . 3_755 ?
C1 O1 Co2 O3W -148.5(2) . . . . ?

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
O4W H4WB O1W 0.87 1.86 2.720(3) 172.5 .
N2 H2 O3 0.86 2.04 2.884(3) 165.7 1_455
O3W H3W O1W 0.82 2.47 3.274(4) 169.1 1_455
O4W H4W O2W 0.82 2.05 2.753(3) 143.0 3_756
O2W H2WB O6 0.85 2.10 2.870(3) 149.9 1_556
O2W H2WA O4 0.85 1.99 2.801(3) 159.3 4_566
O1W H1WB O7 0.84 2.07 2.828(3) 149.7 3_756
O1W H1WA O1 0.90 2.03 2.905(3) 163.6 1_655
O3W H3WB O6 0.86 2.14 2.878(3) 144.1 3_655

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.069