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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Cheng-Yong Su'
_publ_contact_author_email       CESSCY@MAIL.SYSU.EDU.CN

_publ_section_title              
;
Synergistic metal and anion effects on formation of
coordination assemblies from N,N'-bis(3-pyridylmethyl)naphthalene
diimide ligand
;
loop_
_publ_author_name
'Cheng-Yong Su'
'Hai-Ying Deng'
'Jian-Rong He'
'Lei Li'
'Mei Pan'

data_1
_database_code_depnum_ccdc_archive 'CCDC 707416'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H34 Cd2 Cl6 I4 N8 O8'
_chemical_formula_weight         1867.99

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
'-x, -y, -z'

_cell_length_a                   11.382(3)
_cell_length_b                   11.755(2)
_cell_length_c                   12.480(3)
_cell_angle_alpha                90.289(16)
_cell_angle_beta                 107.61(2)
_cell_angle_gamma                105.634(19)
_cell_volume                     1525.8(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5588
_cell_measurement_theta_min      3.0106
_cell_measurement_theta_max      29.6537

_exptl_crystal_description       Block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.033
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             888
_exptl_absorpt_coefficient_mu    3.042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5542
_exptl_absorpt_correction_T_max  0.5814
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measurement_device_type  'Oxford Germioni S Ultra'
_diffrn_measurement_method       'ω and π scan'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14122
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5880
_reflns_number_gt                3469
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5880
_refine_ls_number_parameters     370
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1774
_refine_ls_wR_factor_gt          0.1448
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.45462(6) 0.02332(6) 0.70665(5) 0.0530(2) Uani 1 1 d . . .
I2 I 0.25621(6) -0.17807(6) 0.64330(5) 0.0667(2) Uani 1 1 d . . .
I1 I 0.71302(6) 0.07351(6) 0.75728(5) 0.0683(2) Uani 1 1 d . . .
N3 N -0.1289(6) 0.7572(5) 0.0719(5) 0.0471(16) Uani 1 1 d . . .
N2 N 0.0484(6) 0.2579(5) 0.3013(5) 0.0453(15) Uani 1 1 d . . .
N1 N 0.3913(7) 0.1307(7) 0.5558(6) 0.0618(19) Uani 1 1 d . . .
N4 N -0.4306(7) 0.9043(6) 0.1313(5) 0.0503(16) Uani 1 1 d . . .
O4 O -0.2257(7) 0.6528(5) -0.1012(5) 0.0641(16) Uani 1 1 d . . .
O2 O 0.1277(7) 0.3561(6) 0.4773(5) 0.0679(17) Uani 1 1 d . . .
O3 O -0.0506(6) 0.8559(5) 0.2475(5) 0.0616(16) Uani 1 1 d . . .
O1 O -0.0446(6) 0.1544(5) 0.1277(5) 0.0642(16) Uani 1 1 d . . .
C20 C -0.0291(7) 0.4552(5) 0.2094(5) 0.0367(16) Uani 1 1 d . . .
C19 C -0.0628(6) 0.5559(5) 0.1627(6) 0.0352(15) Uani 1 1 d . . .
C8 C 0.0411(8) 0.4654(6) 0.3259(6) 0.0452(18) Uani 1 1 d . . .
C16 C -0.1291(7) 0.3466(7) 0.0259(7) 0.0476(18) Uani 1 1 d . . .
H16A H -0.1519 0.2757 -0.0219 0.057 Uiso 1 1 calc R . .
C15 C -0.1650(8) 0.4454(6) -0.0187(6) 0.0429(17) Uani 1 1 d . . .
H15A H -0.2124 0.4407 -0.0964 0.051 Uiso 1 1 calc R . .
C14 C -0.1324(7) 0.5490(7) 0.0482(6) 0.0447(18) Uani 1 1 d . . .
C7 C 0.0785(8) 0.3578(7) 0.3767(7) 0.0504(19) Uani 1 1 d . . .
C13 C -0.1680(8) 0.6526(7) -0.0014(7) 0.054(2) Uani 1 1 d . . .
C17 C -0.0620(7) 0.3508(6) 0.1370(6) 0.0410(16) Uani 1 1 d . . .
C18 C -0.0196(8) 0.2465(7) 0.1853(7) 0.0502(19) Uani 1 1 d . . .
C11 C -0.0313(8) 0.6606(6) 0.2336(7) 0.0448(18) Uani 1 1 d . . .
C9 C 0.0714(9) 0.5688(7) 0.3922(7) 0.059(2) Uani 1 1 d . . .
H9A H 0.1163 0.5723 0.4704 0.071 Uiso 1 1 calc R . .
C12 C -0.0692(8) 0.7661(7) 0.1900(7) 0.054(2) Uani 1 1 d . . .
C2 C 0.2255(8) 0.1765(7) 0.4092(7) 0.0507(19) Uani 1 1 d . . .
C10 C 0.0393(8) 0.6671(7) 0.3498(7) 0.055(2) Uani 1 1 d . . .
H10A H 0.0638 0.7385 0.3972 0.066 Uiso 1 1 calc R . .
C6 C 0.0805(8) 0.1534(7) 0.3503(8) 0.058(2) Uani 1 1 d . . .
H6A H 0.0508 0.0877 0.2898 0.070 Uiso 1 1 calc R . .
H6B H 0.0343 0.1284 0.4057 0.070 Uiso 1 1 calc R . .
C21 C -0.1663(8) 0.8640(6) 0.0222(7) 0.0468(19) Uani 1 1 d . . .
H21A H -0.1663 0.8644 -0.0571 0.056 Uiso 1 1 calc R . .
H21B H -0.1024 0.9373 0.0651 0.056 Uiso 1 1 calc R . .
C1 C 0.2670(8) 0.1207(7) 0.5041(6) 0.0502(19) Uani 1 1 d . . .
H1A H 0.2049 0.0732 0.5342 0.060 Uiso 1 1 calc R . .
C5 C 0.4777(9) 0.1955(9) 0.5122(9) 0.068(3) Uani 1 1 d . . .
H5A H 0.5660 0.2021 0.5482 0.081 Uiso 1 1 calc R . .
C3 C 0.3150(9) 0.2427(9) 0.3637(8) 0.064(2) Uani 1 1 d . . .
H3A H 0.2898 0.2809 0.2972 0.077 Uiso 1 1 calc R . .
C4 C 0.4452(10) 0.2518(10) 0.4194(9) 0.081(3) Uani 1 1 d . . .
H4A H 0.5099 0.2978 0.3912 0.098 Uiso 1 1 calc R . .
C23 C -0.2977(9) 0.8619(6) 0.0264(7) 0.051(2) Uani 1 1 d . . .
C22 C -0.3127(8) 0.9114(7) 0.1233(6) 0.0472(18) Uani 1 1 d . . .
H22A H -0.2384 0.9505 0.1842 0.057 Uiso 1 1 calc R . .
C26 C -0.5323(8) 0.8507(8) 0.0464(8) 0.061(2) Uani 1 1 d . . .
H26A H -0.6146 0.8449 0.0531 0.073 Uiso 1 1 calc R . .
C24 C -0.4085(8) 0.8090(8) -0.0607(7) 0.062(2) Uani 1 1 d . . .
H24A H -0.4029 0.7764 -0.1282 0.074 Uiso 1 1 calc R . .
C25 C -0.5263(9) 0.8030(9) -0.0508(7) 0.069(3) Uani 1 1 d . . .
H25A H -0.6026 0.7661 -0.1107 0.083 Uiso 1 1 calc R . .
Cl3 Cl -0.3271(5) 0.4494(4) 0.2863(5) 0.1569(17) Uani 1 1 d DU . .
Cl2 Cl -0.5122(8) 0.5520(7) 0.3251(8) 0.274(4) Uani 1 1 d DU . .
Cl1 Cl -0.4227(9) 0.6063(9) 0.1453(9) 0.378(7) Uani 1 1 d DU . .
C27 C -0.3723(15) 0.5733(12) 0.2887(13) 0.150(5) Uani 1 1 d DU . .
H27A H -0.3009 0.6402 0.3373 0.181 Uiso 1 1 calc R . .


_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
Cd1 N1 2.313(7) . ?
Cd1 N4 2.309(6) 2_566 ?
Cd1 I1 2.7080(11) . ?
Cd1 I2 2.7109(12) . ?
N3 C12 1.414(10) . ?
N3 C13 1.412(10) . ?
N3 C21 1.508(9) . ?
N2 C7 1.399(10) . ?
N2 C18 1.406(10) . ?
N2 C6 1.459(10) . ?
N1 C5 1.330(11) . ?
N1 C1 1.337(11) . ?
N4 C26 1.310(10) . ?
N4 C22 1.356(10) . ?
N4 Cd1 2.309(6) 2_566 ?
O4 C13 1.221(10) . ?
O2 C7 1.213(9) . ?
O3 C12 1.206(9) . ?
O1 C18 1.213(9) . ?
C20 C17 1.414(9) . ?
C20 C8 1.417(10) . ?
C20 C19 1.415(9) . ?
C19 C14 1.398(10) . ?
C19 C11 1.409(10) . ?
C8 C9 1.368(11) . ?
C8 C7 1.522(10) . ?
C16 C17 1.358(11) . ?
C16 C15 1.396(10) . ?
C16 H16A 0.9500 . ?
C15 C14 1.371(10) . ?
C15 H15A 0.9500 . ?
C14 C13 1.467(11) . ?
C17 C18 1.500(11) . ?
C11 C10 1.420(11) . ?
C11 C12 1.474(11) . ?
C9 C10 1.365(11) . ?
C9 H9A 0.9500 . ?
C2 C3 1.376(12) . ?
C2 C1 1.375(11) . ?
C2 C6 1.536(12) . ?
C10 H10A 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C21 C23 1.507(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C1 H1A 0.9500 . ?
C5 C4 1.341(13) . ?
C5 H5A 0.9500 . ?
C3 C4 1.407(14) . ?
C3 H3A 0.9500 . ?
C4 H4A 0.9500 . ?
C23 C24 1.378(12) . ?
C23 C22 1.414(11) . ?
C22 H22A 0.9500 . ?
C26 C25 1.363(13) . ?
C26 H26A 0.9500 . ?
C24 C25 1.366(13) . ?
C24 H24A 0.9500 . ?
C25 H25A 0.9500 . ?
Cl3 C27 1.673(11) . ?
Cl2 C27 1.741(12) . ?
Cl1 C27 1.785(14) . ?
C27 H27A 1.0000 . ?

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 Cd1 N4 112.0(2) . 2_566 ?
N1 Cd1 I1 105.15(19) . . ?
N4 Cd1 I1 103.04(17) 2_566 . ?
N1 Cd1 I2 99.5(2) . . ?
N4 Cd1 I2 102.07(17) 2_566 . ?
I1 Cd1 I2 134.63(3) . . ?
C12 N3 C13 125.0(6) . . ?
C12 N3 C21 117.4(6) . . ?
C13 N3 C21 117.3(6) . . ?
C7 N2 C18 125.6(6) . . ?
C7 N2 C6 116.5(7) . . ?
C18 N2 C6 117.6(6) . . ?
C5 N1 C1 118.4(8) . . ?
C5 N1 Cd1 120.1(6) . . ?
C1 N1 Cd1 121.2(6) . . ?
C26 N4 C22 118.6(7) . . ?
C26 N4 Cd1 119.9(6) . 2_566 ?
C22 N4 Cd1 121.4(5) . 2_566 ?
C17 C20 C8 122.9(6) . . ?
C17 C20 C19 118.6(6) . . ?
C8 C20 C19 118.4(6) . . ?
C14 C19 C11 120.5(6) . . ?
C14 C19 C20 120.0(6) . . ?
C11 C19 C20 119.5(6) . . ?
C9 C8 C20 120.6(7) . . ?
C9 C8 C7 120.6(7) . . ?
C20 C8 C7 118.8(6) . . ?
C17 C16 C15 120.7(7) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C14 C15 C16 120.8(7) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C15 C14 C19 119.6(6) . . ?
C15 C14 C13 119.8(7) . . ?
C19 C14 C13 120.6(7) . . ?
O2 C7 N2 121.1(7) . . ?
O2 C7 C8 122.5(7) . . ?
N2 C7 C8 116.4(7) . . ?
O4 C13 N3 119.7(7) . . ?
O4 C13 C14 123.5(7) . . ?
N3 C13 C14 116.8(7) . . ?
C16 C17 C20 120.2(7) . . ?
C16 C17 C18 121.3(7) . . ?
C20 C17 C18 118.5(6) . . ?
O1 C18 N2 120.6(7) . . ?
O1 C18 C17 121.8(7) . . ?
N2 C18 C17 117.6(6) . . ?
C19 C11 C10 120.3(6) . . ?
C19 C11 C12 121.6(7) . . ?
C10 C11 C12 118.2(7) . . ?
C10 C9 C8 122.3(8) . . ?
C10 C9 H9A 118.8 . . ?
C8 C9 H9A 118.8 . . ?
O3 C12 N3 120.4(7) . . ?
O3 C12 C11 124.5(8) . . ?
N3 C12 C11 115.1(7) . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 C6 121.6(8) . . ?
C1 C2 C6 119.3(7) . . ?
C9 C10 C11 118.8(7) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
N2 C6 C2 112.5(6) . . ?
N2 C6 H6A 109.1 . . ?
C2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N3 C21 C23 110.6(6) . . ?
N3 C21 H21A 109.5 . . ?
C23 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
C23 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
N1 C1 C2 122.7(8) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
N1 C5 C4 122.6(9) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C2 C3 C4 117.6(8) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C3 119.9(9) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
C24 C23 C22 116.9(8) . . ?
C24 C23 C21 122.4(8) . . ?
C22 C23 C21 120.7(8) . . ?
N4 C22 C23 121.5(7) . . ?
N4 C22 H22A 119.2 . . ?
C23 C22 H22A 119.2 . . ?
N4 C26 C25 123.5(8) . . ?
N4 C26 H26A 118.2 . . ?
C25 C26 H26A 118.2 . . ?
C25 C24 C23 120.6(8) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C24 C25 C26 118.8(8) . . ?
C24 C25 H25A 120.6 . . ?
C26 C25 H25A 120.6 . . ?
Cl3 C27 Cl2 113.0(8) . . ?
Cl3 C27 Cl1 106.1(9) . . ?
Cl2 C27 Cl1 102.2(9) . . ?
Cl3 C27 H27A 111.7 . . ?
Cl2 C27 H27A 111.7 . . ?
Cl1 C27 H27A 111.7 . . ?

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
N4 Cd1 N1 C5 113.1(7) 2_566 . . . ?
I1 Cd1 N1 C5 2.0(7) . . . . ?
I2 Cd1 N1 C5 -139.6(7) . . . . ?
N4 Cd1 N1 C1 -73.1(7) 2_566 . . . ?
I1 Cd1 N1 C1 175.7(6) . . . . ?
I2 Cd1 N1 C1 34.1(6) . . . . ?
C17 C20 C19 C14 2.9(10) . . . . ?
C8 C20 C19 C14 -179.7(7) . . . . ?
C17 C20 C19 C11 179.7(7) . . . . ?
C8 C20 C19 C11 -2.9(10) . . . . ?
C17 C20 C8 C9 179.5(8) . . . . ?
C19 C20 C8 C9 2.3(12) . . . . ?
C17 C20 C8 C7 -2.4(11) . . . . ?
C19 C20 C8 C7 -179.6(6) . . . . ?
C17 C16 C15 C14 0.5(12) . . . . ?
C16 C15 C14 C19 -0.1(12) . . . . ?
C16 C15 C14 C13 178.3(7) . . . . ?
C11 C19 C14 C15 -178.3(7) . . . . ?
C20 C19 C14 C15 -1.6(11) . . . . ?
C11 C19 C14 C13 3.3(12) . . . . ?
C20 C19 C14 C13 -180.0(7) . . . . ?
C18 N2 C7 O2 173.4(8) . . . . ?
C6 N2 C7 O2 -0.6(11) . . . . ?
C18 N2 C7 C8 -4.1(11) . . . . ?
C6 N2 C7 C8 -178.1(7) . . . . ?
C9 C8 C7 O2 5.2(13) . . . . ?
C20 C8 C7 O2 -172.9(8) . . . . ?
C9 C8 C7 N2 -177.3(8) . . . . ?
C20 C8 C7 N2 4.6(11) . . . . ?
C12 N3 C13 O4 175.7(8) . . . . ?
C21 N3 C13 O4 2.5(11) . . . . ?
C12 N3 C13 C14 -6.1(11) . . . . ?
C21 N3 C13 C14 -179.3(7) . . . . ?
C15 C14 C13 O4 -0.4(13) . . . . ?
C19 C14 C13 O4 178.0(8) . . . . ?
C15 C14 C13 N3 -178.6(7) . . . . ?
C19 C14 C13 N3 -0.2(11) . . . . ?
C15 C16 C17 C20 0.9(12) . . . . ?
C15 C16 C17 C18 -178.2(7) . . . . ?
C8 C20 C17 C16 -179.8(7) . . . . ?
C19 C20 C17 C16 -2.6(11) . . . . ?
C8 C20 C17 C18 -0.6(11) . . . . ?
C19 C20 C17 C18 176.6(7) . . . . ?
C7 N2 C18 O1 -177.6(8) . . . . ?
C6 N2 C18 O1 -3.6(12) . . . . ?
C7 N2 C18 C17 1.1(12) . . . . ?
C6 N2 C18 C17 175.1(7) . . . . ?
C16 C17 C18 O1 -0.7(12) . . . . ?
C20 C17 C18 O1 -179.9(7) . . . . ?
C16 C17 C18 N2 -179.4(7) . . . . ?
C20 C17 C18 N2 1.4(11) . . . . ?
C14 C19 C11 C10 179.9(8) . . . . ?
C20 C19 C11 C10 3.2(11) . . . . ?
C14 C19 C11 C12 -0.6(11) . . . . ?
C20 C19 C11 C12 -177.4(7) . . . . ?
C20 C8 C9 C10 -1.8(14) . . . . ?
C7 C8 C9 C10 -179.9(8) . . . . ?
C13 N3 C12 O3 -172.6(8) . . . . ?
C21 N3 C12 O3 0.6(11) . . . . ?
C13 N3 C12 C11 8.5(11) . . . . ?
C21 N3 C12 C11 -178.3(6) . . . . ?
C19 C11 C12 O3 176.1(8) . . . . ?
C10 C11 C12 O3 -4.4(13) . . . . ?
C19 C11 C12 N3 -5.0(11) . . . . ?
C10 C11 C12 N3 174.5(7) . . . . ?
C8 C9 C10 C11 1.9(14) . . . . ?
C19 C11 C10 C9 -2.6(13) . . . . ?
C12 C11 C10 C9 177.9(8) . . . . ?
C7 N2 C6 C2 -61.7(10) . . . . ?
C18 N2 C6 C2 123.7(8) . . . . ?
C3 C2 C6 N2 -40.4(11) . . . . ?
C1 C2 C6 N2 145.8(8) . . . . ?
C12 N3 C21 C23 -86.6(9) . . . . ?
C13 N3 C21 C23 87.2(8) . . . . ?
C5 N1 C1 C2 -1.3(12) . . . . ?
Cd1 N1 C1 C2 -175.1(6) . . . . ?
C3 C2 C1 N1 1.8(12) . . . . ?
C6 C2 C1 N1 175.8(7) . . . . ?
C1 N1 C5 C4 0.6(15) . . . . ?
Cd1 N1 C5 C4 174.6(9) . . . . ?
C1 C2 C3 C4 -1.6(13) . . . . ?
C6 C2 C3 C4 -175.4(9) . . . . ?
N1 C5 C4 C3 -0.5(17) . . . . ?
C2 C3 C4 C5 1.0(16) . . . . ?
N3 C21 C23 C24 -90.7(9) . . . . ?
N3 C21 C23 C22 87.1(8) . . . . ?
C26 N4 C22 C23 -0.4(11) . . . . ?
Cd1 N4 C22 C23 176.8(5) 2_566 . . . ?
C24 C23 C22 N4 1.7(11) . . . . ?
C21 C23 C22 N4 -176.1(7) . . . . ?
C22 N4 C26 C25 -1.0(14) . . . . ?
Cd1 N4 C26 C25 -178.3(7) 2_566 . . . ?
C22 C23 C24 C25 -1.7(13) . . . . ?
C21 C23 C24 C25 176.2(7) . . . . ?
C23 C24 C25 C26 0.4(14) . . . . ?
N4 C26 C25 C24 1.1(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.328
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.137

data_2
_database_code_depnum_ccdc_archive 'CCDC 707417'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cl2 Hg N4 O4'
_chemical_formula_weight         719.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3894 9.2266 '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   C2/c

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

_cell_length_a                   23.9714(12)
_cell_length_b                   5.1891(2)
_cell_length_c                   19.0506(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.860(3)
_cell_angle_gamma                90.00
_cell_volume                     2267.84(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2403
_cell_measurement_theta_min      3.1635
_cell_measurement_theta_max      29.6066

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    7.068
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.1431
_exptl_absorpt_correction_T_max  0.1852
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  OXford
_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            4448
_diffrn_reflns_av_R_equivalents  0.1304
_diffrn_reflns_av_sigmaI/netI    0.1130
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.23
_diffrn_reflns_theta_max         26.99
_reflns_number_total             2401
_reflns_number_gt                1787
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1656P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2401
_refine_ls_number_parameters     168
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0972
_refine_ls_wR_factor_ref         0.2393
_refine_ls_wR_factor_gt          0.2304
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Hg1 Hg 0.0000 0.98288(13) 0.2500 0.0258(3) Uani 1 2 d S . .
Cl1 Cl -0.09898(15) 1.0856(7) 0.19523(19) 0.0306(8) Uani 1 1 d . . .
O1 O 0.2120(4) 0.674(2) 0.2005(5) 0.034(2) Uani 1 1 d . . .
O2 O 0.1350(4) 0.1464(19) 0.0062(5) 0.032(2) Uani 1 1 d . . .
N1 N 0.0167(5) 0.663(2) 0.1659(5) 0.026(2) Uani 1 1 d . . .
N2 N 0.1748(5) 0.407(2) 0.1030(6) 0.023(2) Uani 1 1 d . . .
C1 C -0.0290(7) 0.550(3) 0.1165(8) 0.029(3) Uani 1 1 d . . .
H1A H -0.0670 0.6178 0.1099 0.035 Uiso 1 1 calc R . .
C2 C -0.0220(7) 0.336(3) 0.0749(8) 0.038(3) Uani 1 1 d . . .
H2A H -0.0549 0.2555 0.0420 0.046 Uiso 1 1 calc R . .
C3 C 0.0332(6) 0.244(3) 0.0825(7) 0.032(3) Uani 1 1 d . . .
H3A H 0.0384 0.1005 0.0540 0.039 Uiso 1 1 calc R . .
C4 C 0.0819(6) 0.360(2) 0.1319(6) 0.022(3) Uani 1 1 d . . .
C5 C 0.0688(7) 0.569(3) 0.1740(9) 0.028(3) Uani 1 1 d . . .
H5A H 0.1004 0.6442 0.2104 0.033 Uiso 1 1 calc R . .
C6 C 0.2099(6) 0.608(3) 0.1391(8) 0.028(3) Uani 1 1 d . . .
C7 C 0.1676(5) 0.327(3) 0.0315(7) 0.023(3) Uani 1 1 d . . .
C8 C 0.2418(5) 0.752(2) 0.0946(7) 0.024(3) Uani 1 1 d . . .
C9 C 0.1981(5) 0.478(2) -0.0128(8) 0.021(3) Uani 1 1 d . . .
C10 C 0.2778(6) 0.954(2) 0.1259(8) 0.026(3) Uani 1 1 d . . .
H10A H 0.2820 1.0028 0.1753 0.031 Uiso 1 1 calc R . .
C11 C 0.2341(5) 0.679(2) 0.0211(6) 0.020(2) Uani 1 1 d . . .
C12 C 0.1917(6) 0.411(3) -0.0846(7) 0.026(3) Uani 1 1 d . . .
H12A H 0.1666 0.2733 -0.1063 0.031 Uiso 1 1 calc R . .
C18 C 0.1418(6) 0.261(3) 0.1460(7) 0.032(3) Uani 1 1 d . . .
H18A H 0.1404 0.0761 0.1325 0.038 Uiso 1 1 calc R . .
H18B H 0.1625 0.2753 0.1990 0.038 Uiso 1 1 calc R . .


_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
Hg1 Cl1 2.359(3) . ?
Hg1 Cl1 2.359(3) 2 ?
Hg1 N1 2.422(11) . ?
Hg1 N1 2.422(11) 2 ?
O1 C6 1.205(16) . ?
O2 C7 1.227(16) . ?
N1 C5 1.307(18) . ?
N1 C1 1.353(19) . ?
N2 C7 1.387(16) . ?
N2 C6 1.39(2) . ?
N2 C18 1.500(17) . ?
C1 C2 1.40(2) . ?
C1 H1A 0.9500 . ?
C2 C3 1.37(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.404(17) . ?
C3 H3A 0.9500 . ?
C4 C5 1.44(2) . ?
C4 C18 1.474(18) . ?
C5 H5A 0.9500 . ?
C6 C8 1.496(19) . ?
C7 C9 1.489(19) . ?
C8 C10 1.381(19) . ?
C8 C11 1.410(17) . ?
C9 C12 1.38(2) . ?
C9 C11 1.389(18) . ?
C10 C12 1.40(2) 7_565 ?
C10 H10A 0.9500 . ?
C11 C11 1.45(2) 7_565 ?
C12 C10 1.40(2) 7_565 ?
C12 H12A 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?

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
Cl1 Hg1 Cl1 153.90(18) . 2 ?
Cl1 Hg1 N1 101.6(3) . . ?
Cl1 Hg1 N1 96.3(3) 2 . ?
Cl1 Hg1 N1 96.3(3) . 2 ?
Cl1 Hg1 N1 101.6(3) 2 2 ?
N1 Hg1 N1 93.4(5) . 2 ?
C5 N1 C1 118.4(12) . . ?
C5 N1 Hg1 120.9(9) . . ?
C1 N1 Hg1 119.9(9) . . ?
C7 N2 C6 126.6(11) . . ?
C7 N2 C18 116.7(11) . . ?
C6 N2 C18 116.7(11) . . ?
N1 C1 C2 121.8(14) . . ?
N1 C1 H1A 119.1 . . ?
C2 C1 H1A 119.1 . . ?
C3 C2 C1 119.1(14) . . ?
C3 C2 H2A 120.4 . . ?
C1 C2 H2A 120.4 . . ?
C2 C3 C4 120.6(13) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 C5 115.0(12) . . ?
C3 C4 C18 123.4(11) . . ?
C5 C4 C18 121.3(12) . . ?
N1 C5 C4 124.8(14) . . ?
N1 C5 H5A 117.6 . . ?
C4 C5 H5A 117.6 . . ?
O1 C6 N2 122.8(13) . . ?
O1 C6 C8 121.7(13) . . ?
N2 C6 C8 115.4(12) . . ?
O2 C7 N2 119.9(12) . . ?
O2 C7 C9 122.7(11) . . ?
N2 C7 C9 117.2(11) . . ?
C10 C8 C11 121.1(12) . . ?
C10 C8 C6 119.6(12) . . ?
C11 C8 C6 119.3(12) . . ?
C12 C9 C11 121.8(13) . . ?
C12 C9 C7 119.9(12) . . ?
C11 C9 C7 118.3(12) . . ?
C8 C10 C12 119.9(13) . 7_565 ?
C8 C10 H10A 120.1 . . ?
C12 C10 H10A 120.1 7_565 . ?
C9 C11 C8 123.1(12) . . ?
C9 C11 C11 118.4(14) . 7_565 ?
C8 C11 C11 118.4(14) . 7_565 ?
C9 C12 C10 120.4(14) . 7_565 ?
C9 C12 H12A 119.8 . . ?
C10 C12 H12A 119.8 7_565 . ?
C4 C18 N2 111.3(10) . . ?
C4 C18 H18A 109.4 . . ?
N2 C18 H18A 109.4 . . ?
C4 C18 H18B 109.4 . . ?
N2 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Hg1 N1 C5 174.8(10) . . . . ?
Cl1 Hg1 N1 C5 14.0(10) 2 . . . ?
N1 Hg1 N1 C5 -88.1(10) 2 . . . ?
Cl1 Hg1 N1 C1 -15.3(10) . . . . ?
Cl1 Hg1 N1 C1 -176.1(9) 2 . . . ?
N1 Hg1 N1 C1 81.8(10) 2 . . . ?
C5 N1 C1 C2 1(2) . . . . ?
Hg1 N1 C1 C2 -169.6(11) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C1 C2 C3 C4 1(2) . . . . ?
C2 C3 C4 C5 2(2) . . . . ?
C2 C3 C4 C18 176.1(13) . . . . ?
C1 N1 C5 C4 3(2) . . . . ?
Hg1 N1 C5 C4 173.0(11) . . . . ?
C3 C4 C5 N1 -4(2) . . . . ?
C18 C4 C5 N1 -178.3(12) . . . . ?
C7 N2 C6 O1 176.9(12) . . . . ?
C18 N2 C6 O1 -4.0(19) . . . . ?
C7 N2 C6 C8 1.1(19) . . . . ?
C18 N2 C6 C8 -179.7(10) . . . . ?
C6 N2 C7 O2 -179.9(12) . . . . ?
C18 N2 C7 O2 0.9(17) . . . . ?
C6 N2 C7 C9 -3.3(18) . . . . ?
C18 N2 C7 C9 177.5(10) . . . . ?
O1 C6 C8 C10 4.3(19) . . . . ?
N2 C6 C8 C10 -180.0(11) . . . . ?
O1 C6 C8 C11 -174.9(12) . . . . ?
N2 C6 C8 C11 0.8(17) . . . . ?
O2 C7 C9 C12 -2.2(18) . . . . ?
N2 C7 C9 C12 -178.7(11) . . . . ?
O2 C7 C9 C11 -180.0(12) . . . . ?
N2 C7 C9 C11 3.6(16) . . . . ?
C11 C8 C10 C12 -1.2(19) . . . 7_565 ?
C6 C8 C10 C12 179.6(12) . . . 7_565 ?
C12 C9 C11 C8 -179.6(11) . . . . ?
C7 C9 C11 C8 -1.8(17) . . . . ?
C12 C9 C11 C11 0(2) . . . 7_565 ?
C7 C9 C11 C11 177.4(12) . . . 7_565 ?
C10 C8 C11 C9 -179.6(12) . . . . ?
C6 C8 C11 C9 -0.4(17) . . . . ?
C10 C8 C11 C11 1(2) . . . 7_565 ?
C6 C8 C11 C11 -179.7(13) . . . 7_565 ?
C11 C9 C12 C10 0.4(19) . . . 7_565 ?
C7 C9 C12 C10 -177.3(11) . . . 7_565 ?
C3 C4 C18 N2 98.8(15) . . . . ?
C5 C4 C18 N2 -87.7(15) . . . . ?
C7 N2 C18 C4 -84.9(13) . . . . ?
C6 N2 C18 C4 95.8(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        26.99
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         6.563
_refine_diff_density_min         -4.992
_refine_diff_density_rms         0.499

data_3
_database_code_depnum_ccdc_archive 'CCDC 707418'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H32 N10 O8 S2 Zn'
_chemical_formula_weight         1078.39

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   13.3355(17)
_cell_length_b                   19.351(3)
_cell_length_c                   8.9028(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.693(3)
_cell_angle_gamma                90.00
_cell_volume                     2241.2(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4140
_cell_measurement_theta_min      2.570
_cell_measurement_theta_max      27.060

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7251
_exptl_absorpt_correction_T_max  0.8033
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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
_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            11396
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4797
_reflns_number_gt                3312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0979P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4797
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1548
_refine_ls_wR_factor_gt          0.1324
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Zn1 Zn 0.5000 0.0000 0.5000 0.04030(18) Uani 1 2 d S . .
S1 S 0.14890(6) 0.01379(4) 0.51160(11) 0.0508(2) Uani 1 1 d . . .
C17 C 0.08469(19) 0.10927(14) 0.1015(3) 0.0359(6) Uani 1 1 d . . .
C19 C 0.07879(19) 0.18223(14) 0.1057(3) 0.0336(6) Uani 1 1 d . . .
C8 C 0.1473(2) 0.22392(15) 0.0462(3) 0.0371(6) Uani 1 1 d . . .
C20 C 0.00351(19) 0.21362(14) 0.1723(3) 0.0357(6) Uani 1 1 d . . .
C18 C 0.1626(2) 0.07556(15) 0.0325(3) 0.0388(6) Uani 1 1 d . . .
C15 C -0.0583(2) 0.10094(15) 0.2263(3) 0.0409(7) Uani 1 1 d . . .
H15A H -0.1050 0.0730 0.2661 0.049 Uiso 1 1 calc R . .
C7 C 0.2266(2) 0.19198(16) -0.0237(3) 0.0403(7) Uani 1 1 d . . .
C14 C -0.0651(2) 0.17222(14) 0.2319(3) 0.0358(6) Uani 1 1 d . . .
C11 C -0.0014(2) 0.28657(14) 0.1785(3) 0.0391(7) Uani 1 1 d . . .
C16 C 0.0174(2) 0.06983(15) 0.1618(3) 0.0397(7) Uani 1 1 d . . .
H16A H 0.0223 0.0209 0.1599 0.048 Uiso 1 1 calc R . .
C12 C -0.0785(2) 0.32043(16) 0.2512(3) 0.0441(7) Uani 1 1 d . . .
C10 C 0.0661(2) 0.32601(15) 0.1189(3) 0.0443(7) Uani 1 1 d . . .
H10A H 0.0620 0.3750 0.1230 0.053 Uiso 1 1 calc R . .
C13 C -0.1461(2) 0.20436(15) 0.3007(3) 0.0422(7) Uani 1 1 d . . .
C21 C -0.2257(2) 0.31007(17) 0.3765(4) 0.0467(7) Uani 1 1 d . . .
H21A H -0.1999 0.3556 0.4191 0.056 Uiso 1 1 calc R . .
H21B H -0.2361 0.2808 0.4631 0.056 Uiso 1 1 calc R . .
C6 C 0.3069(2) 0.08687(16) -0.0966(3) 0.0421(7) Uani 1 1 d . . .
H6A H 0.3164 0.1146 -0.1859 0.050 Uiso 1 1 calc R . .
H6B H 0.2833 0.0402 -0.1344 0.050 Uiso 1 1 calc R . .
C3 C 0.4987(2) 0.10218(15) -0.0158(3) 0.0400(7) Uani 1 1 d . . .
H3A H 0.4987 0.1212 -0.1142 0.048 Uiso 1 1 calc R . .
C27 C 0.2640(2) 0.02483(14) 0.4890(3) 0.0372(6) Uani 1 1 d . . .
C2 C 0.4089(2) 0.08086(14) 0.0186(3) 0.0350(6) Uani 1 1 d . . .
C9 C 0.1404(2) 0.29561(15) 0.0529(3) 0.0417(7) Uani 1 1 d . . .
H9A H 0.1865 0.3237 0.0123 0.050 Uiso 1 1 calc R . .
C1 C 0.4145(2) 0.05186(15) 0.1632(3) 0.0405(7) Uani 1 1 d . . .
H1A H 0.3526 0.0358 0.1875 0.049 Uiso 1 1 calc R . .
C5 C 0.5883(2) 0.06817(14) 0.2346(3) 0.0369(6) Uani 1 1 d . . .
H5A H 0.6509 0.0651 0.3099 0.044 Uiso 1 1 calc R . .
C23 C -0.3274(2) 0.31995(16) 0.2649(3) 0.0412(7) Uani 1 1 d . . .
C24 C -0.3995(2) 0.26763(18) 0.2369(5) 0.0584(9) Uani 1 1 d . . .
H24A H -0.3851 0.2242 0.2868 0.070 Uiso 1 1 calc R . .
C4 C 0.5902(2) 0.09598(16) 0.0935(4) 0.0445(7) Uani 1 1 d . . .
H4A H 0.6531 0.1108 0.0709 0.053 Uiso 1 1 calc R . .
C22 C -0.3537(2) 0.38290(16) 0.1930(3) 0.0412(7) Uani 1 1 d . . .
H22A H -0.3044 0.4191 0.2110 0.049 Uiso 1 1 calc R . .
C26 C -0.5120(2) 0.34236(17) 0.0701(4) 0.0513(8) Uani 1 1 d . . .
H26A H -0.5761 0.3495 0.0001 0.062 Uiso 1 1 calc R . .
C25 C -0.4926(2) 0.27884(18) 0.1354(5) 0.0629(10) Uani 1 1 d . . .
H25A H -0.5421 0.2429 0.1119 0.075 Uiso 1 1 calc R . .
N3 N -0.14689(17) 0.27722(12) 0.3036(3) 0.0409(6) Uani 1 1 d . . .
N2 N 0.22787(17) 0.11953(12) -0.0282(3) 0.0386(6) Uani 1 1 d . . .
N1 N 0.50194(16) 0.04517(12) 0.2703(3) 0.0368(5) Uani 1 1 d . . .
N5 N 0.34813(18) 0.03080(14) 0.4734(3) 0.0468(6) Uani 1 1 d . . .
N4 N -0.44615(17) 0.39548(13) 0.0984(3) 0.0421(6) Uani 1 1 d . . .
O1 O 0.17359(15) 0.01330(11) 0.0278(3) 0.0479(5) Uani 1 1 d . . .
O2 O 0.28891(15) 0.22479(11) -0.0753(3) 0.0514(6) Uani 1 1 d . . .
O3 O -0.08152(18) 0.38241(11) 0.2687(3) 0.0594(6) Uani 1 1 d . . .
O4 O -0.20776(16) 0.17181(12) 0.3506(3) 0.0542(6) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.074(2) 3_656 ?
Zn1 N5 2.074(2) . ?
Zn1 N1 2.229(2) . ?
Zn1 N1 2.229(2) 3_656 ?
Zn1 N4 2.258(2) 4_666 ?
Zn1 N4 2.258(2) 2_545 ?
S1 C27 1.605(3) . ?
C17 C16 1.374(4) . ?
C17 C19 1.415(4) . ?
C17 C18 1.471(4) . ?
C19 C8 1.407(4) . ?
C19 C20 1.410(4) . ?
C8 C9 1.393(4) . ?
C8 C7 1.475(4) . ?
C20 C14 1.405(4) . ?
C20 C11 1.415(4) . ?
C18 O1 1.215(3) . ?
C18 N2 1.407(4) . ?
C15 C14 1.384(4) . ?
C15 C16 1.402(4) . ?
C15 H15A 0.9500 . ?
C7 O2 1.213(3) . ?
C7 N2 1.403(4) . ?
C14 C13 1.489(4) . ?
C11 C10 1.372(4) . ?
C11 C12 1.483(4) . ?
C16 H16A 0.9500 . ?
C12 O3 1.211(4) . ?
C12 N3 1.391(4) . ?
C10 C9 1.388(4) . ?
C10 H10A 0.9500 . ?
C13 O4 1.197(3) . ?
C13 N3 1.410(4) . ?
C21 N3 1.494(4) . ?
C21 C23 1.507(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C6 N2 1.471(4) . ?
C6 C2 1.517(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 C2 1.364(4) . ?
C3 C4 1.388(4) . ?
C3 H3A 0.9500 . ?
C27 N5 1.167(3) . ?
C2 C1 1.391(4) . ?
C9 H9A 0.9500 . ?
C1 N1 1.341(3) . ?
C1 H1A 0.9500 . ?
C5 N1 1.337(3) . ?
C5 C4 1.372(4) . ?
C5 H5A 0.9500 . ?
C23 C24 1.380(4) . ?
C23 C22 1.385(4) . ?
C24 C25 1.383(5) . ?
C24 H24A 0.9500 . ?
C4 H4A 0.9500 . ?
C22 N4 1.353(4) . ?
C22 H22A 0.9500 . ?
C26 N4 1.339(4) . ?
C26 C25 1.360(5) . ?
C26 H26A 0.9500 . ?
C25 H25A 0.9500 . ?
N4 Zn1 2.258(2) 2 ?

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
N5 Zn1 N5 180.0 3_656 . ?
N5 Zn1 N1 90.54(9) 3_656 . ?
N5 Zn1 N1 89.46(9) . . ?
N5 Zn1 N1 89.46(9) 3_656 3_656 ?
N5 Zn1 N1 90.54(9) . 3_656 ?
N1 Zn1 N1 180.00(11) . 3_656 ?
N5 Zn1 N4 89.65(10) 3_656 4_666 ?
N5 Zn1 N4 90.35(10) . 4_666 ?
N1 Zn1 N4 86.44(8) . 4_666 ?
N1 Zn1 N4 93.56(8) 3_656 4_666 ?
N5 Zn1 N4 90.35(10) 3_656 2_545 ?
N5 Zn1 N4 89.65(10) . 2_545 ?
N1 Zn1 N4 93.56(8) . 2_545 ?
N1 Zn1 N4 86.44(8) 3_656 2_545 ?
N4 Zn1 N4 180.00(6) 4_666 2_545 ?
C16 C17 C19 119.9(3) . . ?
C16 C17 C18 119.9(3) . . ?
C19 C17 C18 120.2(2) . . ?
C8 C19 C20 119.5(3) . . ?
C8 C19 C17 121.2(3) . . ?
C20 C19 C17 119.3(2) . . ?
C9 C8 C19 120.0(3) . . ?
C9 C8 C7 119.8(3) . . ?
C19 C8 C7 120.3(3) . . ?
C14 C20 C19 119.7(2) . . ?
C14 C20 C11 121.0(3) . . ?
C19 C20 C11 119.3(3) . . ?
O1 C18 N2 119.8(3) . . ?
O1 C18 C17 123.7(3) . . ?
N2 C18 C17 116.4(3) . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
O2 C7 N2 119.9(3) . . ?
O2 C7 C8 123.7(3) . . ?
N2 C7 C8 116.4(2) . . ?
C15 C14 C20 120.1(3) . . ?
C15 C14 C13 119.4(3) . . ?
C20 C14 C13 120.5(3) . . ?
C10 C11 C20 120.0(3) . . ?
C10 C11 C12 120.0(3) . . ?
C20 C11 C12 120.0(3) . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
O3 C12 N3 120.6(3) . . ?
O3 C12 C11 122.6(3) . . ?
N3 C12 C11 116.7(3) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
O4 C13 N3 120.7(3) . . ?
O4 C13 C14 123.5(3) . . ?
N3 C13 C14 115.8(3) . . ?
N3 C21 C23 112.7(2) . . ?
N3 C21 H21A 109.1 . . ?
C23 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C23 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C6 C2 111.7(2) . . ?
N2 C6 H6A 109.3 . . ?
C2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
C2 C3 C4 119.7(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
N5 C27 S1 178.0(3) . . ?
C3 C2 C1 117.3(2) . . ?
C3 C2 C6 121.7(2) . . ?
C1 C2 C6 121.0(2) . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
N1 C5 C4 122.5(3) . . ?
N1 C5 H5A 118.7 . . ?
C4 C5 H5A 118.7 . . ?
C24 C23 C22 117.8(3) . . ?
C24 C23 C21 121.1(3) . . ?
C22 C23 C21 121.1(3) . . ?
C23 C24 C25 119.5(3) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
N4 C22 C23 123.3(3) . . ?
N4 C22 H22A 118.3 . . ?
C23 C22 H22A 118.3 . . ?
N4 C26 C25 123.9(3) . . ?
N4 C26 H26A 118.1 . . ?
C25 C26 H26A 118.1 . . ?
C26 C25 C24 118.7(3) . . ?
C26 C25 H25A 120.7 . . ?
C24 C25 H25A 120.7 . . ?
C12 N3 C13 125.9(2) . . ?
C12 N3 C21 117.8(3) . . ?
C13 N3 C21 116.3(2) . . ?
C7 N2 C18 125.6(2) . . ?
C7 N2 C6 117.1(2) . . ?
C18 N2 C6 117.3(2) . . ?
C5 N1 C1 117.3(2) . . ?
C5 N1 Zn1 122.20(18) . . ?
C1 N1 Zn1 120.46(18) . . ?
C27 N5 Zn1 154.0(2) . . ?
C26 N4 C22 116.7(3) . . ?
C26 N4 Zn1 118.3(2) . 2 ?
C22 N4 Zn1 124.8(2) . 2 ?

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
C16 C17 C19 C8 179.3(3) . . . . ?
C18 C17 C19 C8 -0.7(4) . . . . ?
C16 C17 C19 C20 0.0(4) . . . . ?
C18 C17 C19 C20 180.0(2) . . . . ?
C20 C19 C8 C9 -0.2(4) . . . . ?
C17 C19 C8 C9 -179.5(2) . . . . ?
C20 C19 C8 C7 179.9(2) . . . . ?
C17 C19 C8 C7 0.6(4) . . . . ?
C8 C19 C20 C14 180.0(2) . . . . ?
C17 C19 C20 C14 -0.7(4) . . . . ?
C8 C19 C20 C11 -0.2(4) . . . . ?
C17 C19 C20 C11 179.1(2) . . . . ?
C16 C17 C18 O1 -1.6(4) . . . . ?
C19 C17 C18 O1 178.4(3) . . . . ?
C16 C17 C18 N2 179.4(2) . . . . ?
C19 C17 C18 N2 -0.6(4) . . . . ?
C9 C8 C7 O2 1.1(4) . . . . ?
C19 C8 C7 O2 -179.0(3) . . . . ?
C9 C8 C7 N2 -179.1(2) . . . . ?
C19 C8 C7 N2 0.8(4) . . . . ?
C16 C15 C14 C20 0.3(4) . . . . ?
C16 C15 C14 C13 180.0(3) . . . . ?
C19 C20 C14 C15 0.5(4) . . . . ?
C11 C20 C14 C15 -179.3(2) . . . . ?
C19 C20 C14 C13 -179.2(2) . . . . ?
C11 C20 C14 C13 1.1(4) . . . . ?
C14 C20 C11 C10 -179.7(3) . . . . ?
C19 C20 C11 C10 0.5(4) . . . . ?
C14 C20 C11 C12 1.1(4) . . . . ?
C19 C20 C11 C12 -178.6(2) . . . . ?
C19 C17 C16 C15 0.8(4) . . . . ?
C18 C17 C16 C15 -179.2(3) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C10 C11 C12 O3 -4.2(4) . . . . ?
C20 C11 C12 O3 174.9(3) . . . . ?
C10 C11 C12 N3 177.6(2) . . . . ?
C20 C11 C12 N3 -3.2(4) . . . . ?
C20 C11 C10 C9 -0.4(4) . . . . ?
C12 C11 C10 C9 178.7(3) . . . . ?
C15 C14 C13 O4 -1.1(4) . . . . ?
C20 C14 C13 O4 178.6(3) . . . . ?
C15 C14 C13 N3 179.2(2) . . . . ?
C20 C14 C13 N3 -1.1(4) . . . . ?
C4 C3 C2 C1 -1.6(4) . . . . ?
C4 C3 C2 C6 179.7(3) . . . . ?
N2 C6 C2 C3 -130.5(3) . . . . ?
N2 C6 C2 C1 50.9(4) . . . . ?
C11 C10 C9 C8 0.0(4) . . . . ?
C19 C8 C9 C10 0.3(4) . . . . ?
C7 C8 C9 C10 -179.8(3) . . . . ?
C3 C2 C1 N1 1.5(4) . . . . ?
C6 C2 C1 N1 -179.8(3) . . . . ?
N3 C21 C23 C24 85.5(4) . . . . ?
N3 C21 C23 C22 -97.7(3) . . . . ?
C22 C23 C24 C25 2.2(5) . . . . ?
C21 C23 C24 C25 179.0(3) . . . . ?
N1 C5 C4 C3 1.6(4) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C24 C23 C22 N4 0.5(4) . . . . ?
C21 C23 C22 N4 -176.4(3) . . . . ?
N4 C26 C25 C24 -0.3(6) . . . . ?
C23 C24 C25 C26 -2.3(5) . . . . ?
O3 C12 N3 C13 -174.8(3) . . . . ?
C11 C12 N3 C13 3.4(4) . . . . ?
O3 C12 N3 C21 2.1(4) . . . . ?
C11 C12 N3 C21 -179.7(2) . . . . ?
O4 C13 N3 C12 179.1(3) . . . . ?
C14 C13 N3 C12 -1.2(4) . . . . ?
O4 C13 N3 C21 2.0(4) . . . . ?
C14 C13 N3 C21 -178.3(2) . . . . ?
C23 C21 N3 C12 95.9(3) . . . . ?
C23 C21 N3 C13 -86.8(3) . . . . ?
O2 C7 N2 C18 177.5(3) . . . . ?
C8 C7 N2 C18 -2.3(4) . . . . ?
O2 C7 N2 C6 0.2(4) . . . . ?
C8 C7 N2 C6 -179.6(2) . . . . ?
O1 C18 N2 C7 -176.9(3) . . . . ?
C17 C18 N2 C7 2.2(4) . . . . ?
O1 C18 N2 C6 0.5(4) . . . . ?
C17 C18 N2 C6 179.6(2) . . . . ?
C2 C6 N2 C7 83.3(3) . . . . ?
C2 C6 N2 C18 -94.3(3) . . . . ?
C4 C5 N1 C1 -1.8(4) . . . . ?
C4 C5 N1 Zn1 179.9(2) . . . . ?
C2 C1 N1 C5 0.2(4) . . . . ?
C2 C1 N1 Zn1 178.5(2) . . . . ?
N5 Zn1 N1 C5 -27.1(2) 3_656 . . . ?
N5 Zn1 N1 C5 152.9(2) . . . . ?
N1 Zn1 N1 C5 165(58) 3_656 . . . ?
N4 Zn1 N1 C5 62.5(2) 4_666 . . . ?
N4 Zn1 N1 C5 -117.5(2) 2_545 . . . ?
N5 Zn1 N1 C1 154.6(2) 3_656 . . . ?
N5 Zn1 N1 C1 -25.4(2) . . . . ?
N1 Zn1 N1 C1 -13(58) 3_656 . . . ?
N4 Zn1 N1 C1 -115.8(2) 4_666 . . . ?
N4 Zn1 N1 C1 64.2(2) 2_545 . . . ?
S1 C27 N5 Zn1 -18(9) . . . . ?
N5 Zn1 N5 C27 9.5(7) 3_656 . . . ?
N1 Zn1 N5 C27 145.6(6) . . . . ?
N1 Zn1 N5 C27 -34.4(6) 3_656 . . . ?
N4 Zn1 N5 C27 -128.0(6) 4_666 . . . ?
N4 Zn1 N5 C27 52.0(6) 2_545 . . . ?
C25 C26 N4 C22 2.9(5) . . . . ?
C25 C26 N4 Zn1 -173.0(3) . . . 2 ?
C23 C22 N4 C26 -3.0(4) . . . . ?
C23 C22 N4 Zn1 172.6(2) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.978
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073

data_4
_database_code_depnum_ccdc_archive 'CCDC 707419'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H32 Cd N10 O14'
_chemical_formula_weight         1133.28

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'
Cd Cd -0.8075 1.2024 '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'
'-x, -y, -z'

_cell_length_a                   9.1325(12)
_cell_length_b                   9.1810(12)
_cell_length_c                   13.3784(17)
_cell_angle_alpha                84.447(2)
_cell_angle_beta                 83.507(2)
_cell_angle_gamma                86.195(2)
_cell_volume                     1107.5(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4889
_cell_measurement_theta_min      4.496
_cell_measurement_theta_max      54.114

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             574
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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
_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            9411
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.19
_reflns_number_total             4785
_reflns_number_gt                4210
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4785
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.1056
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -1.0000 1.0000 0.0000 0.03293(11) Uani 1 2 d S . .
C14 C -1.1640(3) 0.7212(3) 0.0967(2) 0.0320(5) Uani 1 1 d . . .
H14A H -1.1661 0.7788 0.1522 0.038 Uiso 1 1 calc R . .
C23 C -1.1384(3) 0.3992(3) 0.3168(2) 0.0387(6) Uani 1 1 d . . .
C1 C -0.6961(3) 0.9269(3) -0.1590(2) 0.0339(6) Uani 1 1 d . . .
H1A H -0.7573 0.9601 -0.2104 0.041 Uiso 1 1 calc R . .
C15 C -1.2324(3) 0.5895(3) 0.1125(2) 0.0357(6) Uani 1 1 d . . .
C26 C -1.0415(3) 0.5073(3) 0.45873(19) 0.0347(6) Uani 1 1 d . . .
C4 C -0.5233(4) 0.8253(4) -0.0122(3) 0.0544(9) Uani 1 1 d . . .
H4A H -0.4655 0.7874 0.0402 0.065 Uiso 1 1 calc R . .
C24 C -1.0472(3) 0.3858(3) 0.4013(2) 0.0362(6) Uani 1 1 d . . .
C18 C -1.0938(3) 0.6912(3) -0.0701(2) 0.0393(6) Uani 1 1 d . . .
H18A H -1.0466 0.7263 -0.1340 0.047 Uiso 1 1 calc R . .
C5 C -0.6713(3) 0.8575(3) 0.0081(2) 0.0421(7) Uani 1 1 d . . .
H5A H -0.7146 0.8422 0.0760 0.051 Uiso 1 1 calc R . .
C2 C -0.5456(3) 0.8985(3) -0.1868(2) 0.0367(6) Uani 1 1 d . . .
C6 C -0.4797(3) 0.9269(3) -0.2960(2) 0.0445(7) Uani 1 1 d . . .
H6A H -0.5322 1.0140 -0.3278 0.053 Uiso 1 1 calc R . .
H6B H -0.3748 0.9491 -0.2973 0.053 Uiso 1 1 calc R . .
C22 C -1.1119(3) 0.7596(3) 0.4906(2) 0.0408(7) Uani 1 1 d . . .
H22A H -1.169(3) 0.860(4) 0.477(2) 0.049(9) Uiso 1 1 d . . .
C16 C -1.2287(4) 0.5070(3) 0.0314(2) 0.0468(7) Uani 1 1 d . . .
H16A H -1.2740 0.4158 0.0391 0.056 Uiso 1 1 calc R . .
C21 C -1.1195(3) 0.6425(3) 0.4342(2) 0.0376(6) Uani 1 1 d . . .
C25 C -0.9718(3) 0.2548(3) 0.4273(2) 0.0416(7) Uani 1 1 d . . .
H25A H -0.980(3) 0.172(4) 0.394(2) 0.045(8) Uiso 1 1 d . . .
C19 C -1.3119(3) 0.5429(3) 0.2146(2) 0.0451(7) Uani 1 1 d . . .
H19A H -1.3958 0.6141 0.2297 0.054 Uiso 1 1 calc R . .
H19B H -1.3526 0.4461 0.2121 0.054 Uiso 1 1 calc R . .
C20 C -1.2120(3) 0.6570(3) 0.3496(2) 0.0398(6) Uani 1 1 d . . .
C3 C -0.4591(3) 0.8494(4) -0.1117(3) 0.0517(8) Uani 1 1 d . . .
H3A H -0.3558 0.8319 -0.1274 0.062 Uiso 1 1 calc R . .
C17 C -1.1590(4) 0.5579(3) -0.0609(2) 0.0479(7) Uani 1 1 d . . .
H17A H -1.1557 0.5022 -0.1174 0.057 Uiso 1 1 calc R . .
C7 C -0.3969(3) 0.6763(3) -0.3338(2) 0.0371(6) Uani 1 1 d . . .
C11 C -0.5809(3) 0.8178(3) -0.4343(2) 0.0383(6) Uani 1 1 d . . .
C10 C -0.3314(3) 0.2997(3) -0.4263(2) 0.0378(6) Uani 1 1 d . . .
H10A H -0.276(4) 0.210(4) -0.410(2) 0.048(9) Uiso 1 1 d . . .
C13 C -0.4972(3) 0.5602(3) -0.47161(19) 0.0324(6) Uani 1 1 d . . .
C9 C -0.3253(3) 0.4197(3) -0.3706(2) 0.0366(6) Uani 1 1 d . . .
H9A H -0.271(3) 0.413(3) -0.308(2) 0.038(8) Uiso 1 1 d . . .
C8 C -0.4058(3) 0.5484(3) -0.39210(19) 0.0338(6) Uani 1 1 d . . .
C12 C -0.5827(3) 0.6912(3) -0.4951(2) 0.0346(6) Uani 1 1 d . . .
N10 N -0.9145(2) 0.8970(3) 0.23382(17) 0.0378(5) Uani 1 1 d . . .
N1 N -0.7584(2) 0.9095(2) -0.06273(17) 0.0327(5) Uani 1 1 d . . .
N4 N -1.2154(3) 0.5330(3) 0.29660(17) 0.0393(5) Uani 1 1 d . . .
N3 N -1.0953(2) 0.7720(2) 0.00776(16) 0.0316(5) Uani 1 1 d . . .
N2 N -0.4891(3) 0.8004(2) -0.35591(17) 0.0372(5) Uani 1 1 d . . .
O4 O -1.1502(3) 0.2990(2) 0.26554(17) 0.0515(5) Uani 1 1 d . . .
O3 O -1.2830(3) 0.7684(2) 0.32620(16) 0.0506(5) Uani 1 1 d . . .
O7 O -0.9017(3) 0.7656(3) 0.21758(18) 0.0583(6) Uani 1 1 d . . .
O6 O -0.9543(3) 0.9903(2) 0.16878(16) 0.0574(6) Uani 1 1 d . . .
O5 O -0.8920(3) 0.9360(3) 0.31668(18) 0.0653(7) Uani 1 1 d . . .
O2 O -0.3152(2) 0.6738(2) -0.26842(16) 0.0472(5) Uani 1 1 d . . .
O1 O -0.6535(2) 0.9304(2) -0.45070(17) 0.0515(5) Uani 1 1 d . . .


_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N3 2.308(2) . ?
Cd1 N3 2.308(2) 2_375 ?
Cd1 O6 2.334(2) . ?
Cd1 O6 2.334(2) 2_375 ?
Cd1 N1 2.395(2) 2_375 ?
Cd1 N1 2.395(2) . ?
C14 N3 1.338(3) . ?
C14 C15 1.385(4) . ?
C14 H14A 0.9500 . ?
C23 O4 1.216(3) . ?
C23 N4 1.393(4) . ?
C23 C24 1.470(4) . ?
C1 N1 1.347(3) . ?
C1 C2 1.396(4) . ?
C1 H1A 0.9500 . ?
C15 C16 1.378(4) . ?
C15 C19 1.510(4) . ?
C26 C26 1.399(6) 2_366 ?
C26 C21 1.419(4) . ?
C26 C24 1.421(4) . ?
C4 C5 1.366(4) . ?
C4 C3 1.396(5) . ?
C4 H4A 0.9500 . ?
C24 C25 1.380(4) . ?
C18 N3 1.335(3) . ?
C18 C17 1.385(4) . ?
C18 H18A 0.9500 . ?
C5 N1 1.339(3) . ?
C5 H5A 0.9500 . ?
C2 C3 1.371(4) . ?
C2 C6 1.521(4) . ?
C6 N2 1.486(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C22 C21 1.381(4) . ?
C22 C25 1.399(4) 2_366 ?
C22 H22A 1.04(3) . ?
C16 C17 1.377(5) . ?
C16 H16A 0.9500 . ?
C21 C20 1.478(4) . ?
C25 C22 1.399(4) 2_366 ?
C25 H25A 0.93(3) . ?
C19 N4 1.476(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 O3 1.208(3) . ?
C20 N4 1.402(4) . ?
C3 H3A 0.9500 . ?
C17 H17A 0.9500 . ?
C7 O2 1.210(3) . ?
C7 N2 1.399(3) . ?
C7 C8 1.483(4) . ?
C11 O1 1.206(3) . ?
C11 N2 1.406(4) . ?
C11 C12 1.485(4) . ?
C10 C12 1.373(4) 2_464 ?
C10 C9 1.396(4) . ?
C10 H10A 0.96(3) . ?
C13 C13 1.407(5) 2_464 ?
C13 C8 1.416(4) . ?
C13 C12 1.419(4) . ?
C9 C8 1.373(4) . ?
C9 H9A 1.01(3) . ?
C12 C10 1.373(4) 2_464 ?
N10 O6 1.229(3) . ?
N10 O5 1.240(3) . ?
N10 O7 1.242(3) . ?

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
N3 Cd1 N3 180.0 . 2_375 ?
N3 Cd1 O6 97.15(8) . . ?
N3 Cd1 O6 82.85(8) 2_375 . ?
N3 Cd1 O6 82.85(8) . 2_375 ?
N3 Cd1 O6 97.15(8) 2_375 2_375 ?
O6 Cd1 O6 180.000(1) . 2_375 ?
N3 Cd1 N1 87.34(7) . 2_375 ?
N3 Cd1 N1 92.66(7) 2_375 2_375 ?
O6 Cd1 N1 83.97(8) . 2_375 ?
O6 Cd1 N1 96.03(8) 2_375 2_375 ?
N3 Cd1 N1 92.66(7) . . ?
N3 Cd1 N1 87.34(7) 2_375 . ?
O6 Cd1 N1 96.03(8) . . ?
O6 Cd1 N1 83.97(8) 2_375 . ?
N1 Cd1 N1 180.0 2_375 . ?
N3 C14 C15 123.7(2) . . ?
N3 C14 H14A 118.1 . . ?
C15 C14 H14A 118.1 . . ?
O4 C23 N4 119.5(3) . . ?
O4 C23 C24 123.0(3) . . ?
N4 C23 C24 117.5(2) . . ?
N1 C1 C2 123.1(2) . . ?
N1 C1 H1A 118.5 . . ?
C2 C1 H1A 118.5 . . ?
C16 C15 C14 117.6(3) . . ?
C16 C15 C19 122.2(3) . . ?
C14 C15 C19 120.2(3) . . ?
C26 C26 C21 119.6(3) 2_366 . ?
C26 C26 C24 119.4(3) 2_366 . ?
C21 C26 C24 121.0(3) . . ?
C5 C4 C3 118.4(3) . . ?
C5 C4 H4A 120.8 . . ?
C3 C4 H4A 120.8 . . ?
C25 C24 C26 120.0(3) . . ?
C25 C24 C23 120.5(3) . . ?
C26 C24 C23 119.5(3) . . ?
N3 C18 C17 122.2(3) . . ?
N3 C18 H18A 118.9 . . ?
C17 C18 H18A 118.9 . . ?
N1 C5 C4 123.4(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
C3 C2 C1 117.7(3) . . ?
C3 C2 C6 121.4(3) . . ?
C1 C2 C6 120.9(3) . . ?
N2 C6 C2 112.7(2) . . ?
N2 C6 H6A 109.1 . . ?
C2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C21 C22 C25 120.2(3) . 2_366 ?
C21 C22 H22A 123.5(17) . . ?
C25 C22 H22A 116.2(17) 2_366 . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
C22 C21 C26 120.2(3) . . ?
C22 C21 C20 119.9(3) . . ?
C26 C21 C20 119.9(3) . . ?
C24 C25 C22 120.6(3) . 2_366 ?
C24 C25 H25A 121(2) . . ?
C22 C25 H25A 118.1(19) 2_366 . ?
N4 C19 C15 112.8(2) . . ?
N4 C19 H19A 109.0 . . ?
C15 C19 H19A 109.0 . . ?
N4 C19 H19B 109.0 . . ?
C15 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
O3 C20 N4 120.5(3) . . ?
O3 C20 C21 123.0(3) . . ?
N4 C20 C21 116.6(2) . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C16 C17 C18 119.2(3) . . ?
C16 C17 H17A 120.4 . . ?
C18 C17 H17A 120.4 . . ?
O2 C7 N2 120.8(3) . . ?
O2 C7 C8 121.8(3) . . ?
N2 C7 C8 117.4(3) . . ?
O1 C11 N2 121.2(3) . . ?
O1 C11 C12 122.3(3) . . ?
N2 C11 C12 116.4(2) . . ?
C12 C10 C9 120.4(3) 2_464 . ?
C12 C10 H10A 119.3(19) 2_464 . ?
C9 C10 H10A 120.3(19) . . ?
C13 C13 C8 119.3(3) 2_464 . ?
C13 C13 C12 119.5(3) 2_464 . ?
C8 C13 C12 121.2(3) . . ?
C8 C9 C10 121.0(3) . . ?
C8 C9 H9A 116.6(17) . . ?
C10 C9 H9A 122.1(17) . . ?
C9 C8 C13 119.8(3) . . ?
C9 C8 C7 120.7(3) . . ?
C13 C8 C7 119.4(2) . . ?
C10 C12 C13 120.0(3) 2_464 . ?
C10 C12 C11 119.9(2) 2_464 . ?
C13 C12 C11 120.1(2) . . ?
O6 N10 O5 118.8(3) . . ?
O6 N10 O7 120.3(2) . . ?
O5 N10 O7 120.9(2) . . ?
C5 N1 C1 117.6(2) . . ?
C5 N1 Cd1 115.23(18) . . ?
C1 N1 Cd1 126.33(17) . . ?
C23 N4 C20 125.4(3) . . ?
C23 N4 C19 117.0(2) . . ?
C20 N4 C19 117.5(2) . . ?
C18 N3 C14 117.9(2) . . ?
C18 N3 Cd1 125.30(18) . . ?
C14 N3 Cd1 116.74(17) . . ?
C7 N2 C11 125.2(2) . . ?
C7 N2 C6 116.6(2) . . ?
C11 N2 C6 118.0(2) . . ?
N10 O6 Cd1 137.24(19) . . ?

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
N3 C14 C15 C16 0.0(4) . . . . ?
N3 C14 C15 C19 -177.9(2) . . . . ?
C26 C26 C24 C25 0.2(5) 2_366 . . . ?
C21 C26 C24 C25 -179.2(2) . . . . ?
C26 C26 C24 C23 177.9(3) 2_366 . . . ?
C21 C26 C24 C23 -1.5(4) . . . . ?
O4 C23 C24 C25 -1.1(4) . . . . ?
N4 C23 C24 C25 177.9(2) . . . . ?
O4 C23 C24 C26 -178.8(3) . . . . ?
N4 C23 C24 C26 0.2(4) . . . . ?
C3 C4 C5 N1 0.8(5) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N1 C1 C2 C6 -177.1(2) . . . . ?
C3 C2 C6 N2 95.6(3) . . . . ?
C1 C2 C6 N2 -86.8(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C19 C15 C16 C17 177.6(3) . . . . ?
C25 C22 C21 C26 -0.5(4) 2_366 . . . ?
C25 C22 C21 C20 178.0(2) 2_366 . . . ?
C26 C26 C21 C22 0.9(5) 2_366 . . . ?
C24 C26 C21 C22 -179.7(2) . . . . ?
C26 C26 C21 C20 -177.6(3) 2_366 . . . ?
C24 C26 C21 C20 1.8(4) . . . . ?
C26 C24 C25 C22 -0.6(4) . . . 2_366 ?
C23 C24 C25 C22 -178.3(2) . . . 2_366 ?
C16 C15 C19 N4 124.2(3) . . . . ?
C14 C15 C19 N4 -58.0(4) . . . . ?
C22 C21 C20 O3 0.1(4) . . . . ?
C26 C21 C20 O3 178.7(3) . . . . ?
C22 C21 C20 N4 -179.3(2) . . . . ?
C26 C21 C20 N4 -0.8(4) . . . . ?
C1 C2 C3 C4 2.0(4) . . . . ?
C6 C2 C3 C4 179.7(3) . . . . ?
C5 C4 C3 C2 -2.7(5) . . . . ?
C15 C16 C17 C18 0.0(5) . . . . ?
N3 C18 C17 C16 0.5(5) . . . . ?
C12 C10 C9 C8 0.8(4) 2_464 . . . ?
C10 C9 C8 C13 0.2(4) . . . . ?
C10 C9 C8 C7 -178.9(2) . . . . ?
C13 C13 C8 C9 -0.7(4) 2_464 . . . ?
C12 C13 C8 C9 179.5(2) . . . . ?
C13 C13 C8 C7 178.5(3) 2_464 . . . ?
C12 C13 C8 C7 -1.4(4) . . . . ?
O2 C7 C8 C9 2.7(4) . . . . ?
N2 C7 C8 C9 -176.1(2) . . . . ?
O2 C7 C8 C13 -176.5(2) . . . . ?
N2 C7 C8 C13 4.7(4) . . . . ?
C13 C13 C12 C10 -0.9(5) 2_464 . . 2_464 ?
C8 C13 C12 C10 179.0(2) . . . 2_464 ?
C13 C13 C12 C11 178.5(3) 2_464 . . . ?
C8 C13 C12 C11 -1.7(4) . . . . ?
O1 C11 C12 C10 0.4(4) . . . 2_464 ?
N2 C11 C12 C10 -179.4(2) . . . 2_464 ?
O1 C11 C12 C13 -178.9(3) . . . . ?
N2 C11 C12 C13 1.3(4) . . . . ?
C4 C5 N1 C1 1.7(4) . . . . ?
C4 C5 N1 Cd1 -168.2(3) . . . . ?
C2 C1 N1 C5 -2.4(4) . . . . ?
C2 C1 N1 Cd1 166.27(19) . . . . ?
N3 Cd1 N1 C5 -87.9(2) . . . . ?
N3 Cd1 N1 C5 92.1(2) 2_375 . . . ?
O6 Cd1 N1 C5 9.6(2) . . . . ?
O6 Cd1 N1 C5 -170.4(2) 2_375 . . . ?
N1 Cd1 N1 C5 -180(100) 2_375 . . . ?
N3 Cd1 N1 C1 103.2(2) . . . . ?
N3 Cd1 N1 C1 -76.8(2) 2_375 . . . ?
O6 Cd1 N1 C1 -159.3(2) . . . . ?
O6 Cd1 N1 C1 20.7(2) 2_375 . . . ?
N1 Cd1 N1 C1 11(100) 2_375 . . . ?
O4 C23 N4 C20 179.9(3) . . . . ?
C24 C23 N4 C20 0.8(4) . . . . ?
O4 C23 N4 C19 1.8(4) . . . . ?
C24 C23 N4 C19 -177.2(2) . . . . ?
O3 C20 N4 C23 180.0(3) . . . . ?
C21 C20 N4 C23 -0.6(4) . . . . ?
O3 C20 N4 C19 -2.0(4) . . . . ?
C21 C20 N4 C19 177.5(2) . . . . ?
C15 C19 N4 C23 -88.8(3) . . . . ?
C15 C19 N4 C20 93.0(3) . . . . ?
C17 C18 N3 C14 -0.8(4) . . . . ?
C17 C18 N3 Cd1 -177.1(2) . . . . ?
C15 C14 N3 C18 0.5(4) . . . . ?
C15 C14 N3 Cd1 177.2(2) . . . . ?
N3 Cd1 N3 C18 60(100) 2_375 . . . ?
O6 Cd1 N3 C18 -154.5(2) . . . . ?
O6 Cd1 N3 C18 25.5(2) 2_375 . . . ?
N1 Cd1 N3 C18 122.0(2) 2_375 . . . ?
N1 Cd1 N3 C18 -58.0(2) . . . . ?
N3 Cd1 N3 C14 -116(100) 2_375 . . . ?
O6 Cd1 N3 C14 29.18(19) . . . . ?
O6 Cd1 N3 C14 -150.82(19) 2_375 . . . ?
N1 Cd1 N3 C14 -54.40(18) 2_375 . . . ?
N1 Cd1 N3 C14 125.60(18) . . . . ?
O2 C7 N2 C11 175.8(3) . . . . ?
C8 C7 N2 C11 -5.4(4) . . . . ?
O2 C7 N2 C6 0.6(4) . . . . ?
C8 C7 N2 C6 179.4(2) . . . . ?
O1 C11 N2 C7 -177.4(3) . . . . ?
C12 C11 N2 C7 2.4(4) . . . . ?
O1 C11 N2 C6 -2.2(4) . . . . ?
C12 C11 N2 C6 177.6(2) . . . . ?
C2 C6 N2 C7 -71.0(3) . . . . ?
C2 C6 N2 C11 113.4(3) . . . . ?
O5 N10 O6 Cd1 175.1(2) . . . . ?
O7 N10 O6 Cd1 -7.3(4) . . . . ?
N3 Cd1 O6 N10 35.3(3) . . . . ?
N3 Cd1 O6 N10 -144.7(3) 2_375 . . . ?
O6 Cd1 O6 N10 -89(100) 2_375 . . . ?
N1 Cd1 O6 N10 121.9(3) 2_375 . . . ?
N1 Cd1 O6 N10 -58.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.972
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.079

data_5
_database_code_depnum_ccdc_archive 'CCDC 707420'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H30 Co N8 O13'
_chemical_formula_weight         901.66

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   17.462
_cell_length_b                   14.342
_cell_length_c                   15.258
_cell_angle_alpha                90.00
_cell_angle_beta                 99.41
_cell_angle_gamma                90.00
_cell_volume                     3769.8
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5357
_cell_measurement_theta_min      4.346
_cell_measurement_theta_max      53.367

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7819
_exptl_absorpt_correction_T_max  0.8338
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(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
_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            21241
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.85
_diffrn_reflns_theta_max         27.14
_reflns_number_total             8260
_reflns_number_gt                5322
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8260
_refine_ls_number_parameters     565
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1961
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_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 0.75655(3) 0.61998(4) 1.09883(4) 0.03880(18) Uani 1 1 d . . .
C1 C 0.73041(19) 0.8199(2) 1.0306(2) 0.0270(7) Uani 1 1 d . . .
H1 H 0.7684 0.8319 1.0813 0.032 Uiso 1 1 calc R . .
C2 C 0.69951(18) 0.8950(2) 0.9795(2) 0.0244(7) Uani 1 1 d . . .
C3 C 0.6427(2) 0.8772(2) 0.9062(2) 0.0302(7) Uani 1 1 d . . .
H3 H 0.6195 0.9268 0.8700 0.036 Uiso 1 1 calc R . .
C4 C 0.6207(2) 0.7861(3) 0.8869(3) 0.0373(9) Uani 1 1 d . . .
H4 H 0.5820 0.7723 0.8373 0.045 Uiso 1 1 calc R . .
C5 C 0.6556(2) 0.7152(3) 0.9403(2) 0.0341(8) Uani 1 1 d . . .
H5 H 0.6408 0.6526 0.9255 0.041 Uiso 1 1 calc R . .
C6 C 0.7281(2) 0.9926(2) 1.0031(2) 0.0277(7) Uani 1 1 d . . .
H6A H 0.6836 1.0325 1.0112 0.033 Uiso 1 1 calc R . .
H6B H 0.7646 0.9911 1.0601 0.033 Uiso 1 1 calc R . .
C7 C 0.84628(18) 1.0120(2) 0.9389(2) 0.0242(7) Uani 1 1 d . . .
C8 C 0.88740(18) 1.0571(2) 0.8724(2) 0.0239(7) Uani 1 1 d . . .
C9 C 0.84723(18) 1.1191(2) 0.8091(2) 0.0236(7) Uani 1 1 d . . .
C10 C 0.76748(19) 1.1381(2) 0.8071(2) 0.0275(7) Uani 1 1 d . . .
C11 C 0.72565(19) 1.0926(2) 0.8722(2) 0.0291(7) Uani 1 1 d . . .
C12 C 0.96448(19) 1.0397(2) 0.8734(2) 0.0279(7) Uani 1 1 d . . .
H12 H 0.9914 0.9987 0.9167 0.034 Uiso 1 1 calc R . .
C13 C 1.00432(19) 1.0818(3) 0.8110(2) 0.0315(8) Uani 1 1 d . . .
H13 H 1.0580 1.0695 0.8124 0.038 Uiso 1 1 calc R . .
C14 C 0.96547(19) 1.1411(2) 0.7476(2) 0.0281(7) Uani 1 1 d . . .
C15 C 0.88661(19) 1.1617(2) 0.7463(2) 0.0258(7) Uani 1 1 d . . .
C16 C 0.8465(2) 1.2232(2) 0.6826(2) 0.0281(7) Uani 1 1 d . . .
C17 C 0.7690(2) 1.2403(3) 0.6823(3) 0.0348(8) Uani 1 1 d . . .
H17 H 0.7420 1.2820 0.6397 0.042 Uiso 1 1 calc R . .
C18 C 0.7292(2) 1.1973(3) 0.7438(3) 0.0343(8) Uani 1 1 d . . .
H18 H 0.6754 1.2091 0.7418 0.041 Uiso 1 1 calc R . .
C19 C 1.0076(2) 1.1831(3) 0.6812(3) 0.0349(8) Uani 1 1 d . . .
C20 C 0.8874(2) 1.2675(2) 0.6160(2) 0.0328(8) Uani 1 1 d . . .
C21 C 1.1031(2) 1.2048(3) 0.4760(3) 0.0370(9) Uani 1 1 d . . .
H21 H 1.1429 1.2317 0.5185 0.044 Uiso 1 1 calc R . .
C22 C 1.0268(2) 1.2222(3) 0.4845(2) 0.0346(8) Uani 1 1 d . . .
C23 C 0.9692(2) 1.1807(3) 0.4247(3) 0.0470(10) Uani 1 1 d . . .
H23 H 0.9161 1.1897 0.4292 0.056 Uiso 1 1 calc R . .
C24 C 0.9900(3) 1.1254(4) 0.3576(3) 0.0573(12) Uani 1 1 d . . .
H24 H 0.9513 1.0961 0.3155 0.069 Uiso 1 1 calc R . .
C25 C 1.0669(2) 1.1137(3) 0.3528(3) 0.0495(11) Uani 1 1 d . . .
H25 H 1.0804 1.0766 0.3060 0.059 Uiso 1 1 calc R . .
C26 C 0.5842(2) 0.6392(3) 1.1167(3) 0.0412(10) Uani 1 1 d . . .
H26 H 0.5976 0.7034 1.1167 0.049 Uiso 1 1 calc R . .
C27 C 0.5079(2) 0.6168(3) 1.1200(3) 0.0386(9) Uani 1 1 d . . .
C28 C 0.4888(3) 0.5231(3) 1.1215(3) 0.0424(10) Uani 1 1 d . . .
H28 H 0.4368 0.5045 1.1226 0.051 Uiso 1 1 calc R . .
C29 C 0.5459(3) 0.4580(3) 1.1213(3) 0.0492(11) Uani 1 1 d . . .
H29 H 0.5344 0.3934 1.1244 0.059 Uiso 1 1 calc R . .
C30 C 0.6201(3) 0.4870(3) 1.1165(3) 0.0443(10) Uani 1 1 d . . .
H30 H 0.6590 0.4409 1.1153 0.053 Uiso 1 1 calc R . .
C31 C 0.4455(3) 0.6898(3) 1.1218(4) 0.0575(13) Uani 1 1 d . . .
H31A H 0.3962 0.6670 1.0871 0.069 Uiso 1 1 calc R . .
H31B H 0.4372 0.6989 1.1839 0.069 Uiso 1 1 calc R . .
C32 C 0.4381(2) 0.7952(3) 0.9953(3) 0.0424(10) Uani 1 1 d . . .
C33 C 0.4534(2) 0.8881(2) 0.9600(2) 0.0315(8) Uani 1 1 d . . .
C34 C 0.49250(19) 0.9555(2) 1.0167(2) 0.0279(7) Uani 1 1 d . . .
C35 C 0.5172(2) 0.9372(3) 1.1076(2) 0.0327(8) Uani 1 1 d . . .
C36 C 0.5020(2) 0.8459(3) 1.1442(3) 0.0413(9) Uani 1 1 d . . .
C37 C 0.4295(2) 0.9078(3) 0.8719(3) 0.0418(9) Uani 1 1 d . . .
H37 H 0.4034 0.8616 0.8334 0.050 Uiso 1 1 calc R . .
C38 C 0.5562(2) 1.0044(3) 1.1613(3) 0.0448(10) Uani 1 1 d . . .
H38 H 0.5738 0.9909 1.2222 0.054 Uiso 1 1 calc R . .
C49 C 1.0093(2) 1.2882(3) 0.5557(2) 0.0348(8) Uani 1 1 d . . .
H49A H 1.0588 1.3125 0.5887 0.042 Uiso 1 1 calc R . .
H49B H 0.9793 1.3417 0.5272 0.042 Uiso 1 1 calc R . .
N1 N 0.70950(17) 0.7309(2) 1.0121(2) 0.0308(7) Uani 1 1 d . . .
N2 N 0.76766(15) 1.03334(19) 0.93366(18) 0.0245(6) Uani 1 1 d . . .
N3 N 0.96503(17) 1.2440(2) 0.6192(2) 0.0318(7) Uani 1 1 d . . .
N4 N 1.12445(19) 1.1520(2) 0.4112(2) 0.0431(8) Uani 1 1 d . . .
N5 N 0.64055(19) 0.5769(2) 1.1135(2) 0.0386(7) Uani 1 1 d . . .
N7 N 0.7785(3) 0.4608(3) 1.0173(3) 0.0636(11) Uani 1 1 d . . .
N8 N 0.7808(2) 0.6666(3) 1.2659(2) 0.0497(10) Uani 1 1 d . . .
N9 N 0.46519(19) 0.7799(2) 1.0855(2) 0.0418(8) Uani 1 1 d . . .
O1 O 0.87766(13) 0.95898(17) 0.99510(15) 0.0311(5) Uani 1 1 d . . .
O2 O 0.65668(14) 1.10519(19) 0.87138(19) 0.0431(7) Uani 1 1 d . . .
O3 O 0.85557(16) 1.3221(2) 0.56075(19) 0.0472(7) Uani 1 1 d . . .
O4 O 1.07484(15) 1.1675(2) 0.6781(2) 0.0560(9) Uani 1 1 d . . .
O5 O 0.7418(2) 0.5301(2) 0.9809(2) 0.0674(10) Uani 1 1 d . . .
O6 O 0.8024(3) 0.4706(3) 1.0989(3) 0.0916(13) Uani 1 1 d . . .
O7 O 0.7855(3) 0.3894(3) 0.9739(3) 0.0937(14) Uani 1 1 d . . .
O9 O 0.78905(19) 0.5840(3) 1.2400(2) 0.0620(9) Uani 1 1 d . . .
O10 O 0.79449(19) 0.6890(3) 1.3442(2) 0.0727(12) Uani 1 1 d . . .
O11 O 0.75702(18) 0.7239(2) 1.20419(19) 0.0501(7) Uani 1 1 d . . .
O12 O 0.40396(18) 0.7347(2) 0.9493(2) 0.0590(9) Uani 1 1 d . . .
O13 O 0.52107(19) 0.8264(2) 1.2225(2) 0.0584(9) Uani 1 1 d . . .
O1W O 0.6994(3) 0.4221(4) 0.7982(4) 0.0581(14) Uiso 0.60 1 d PD A 1
C2W C 0.7558(7) 0.5713(8) 0.7563(8) 0.091(3) Uiso 0.60 1 d PD A 1
C1W C 0.7612(7) 0.4663(9) 0.7647(10) 0.121(5) Uiso 0.60 1 d PD A 1
O2W O 0.6830(9) 0.4806(12) 0.8177(11) 0.139(5) Uiso 0.40 1 d PD B 2
C4W C 0.8051(7) 0.5091(9) 0.7595(8) 0.059(3) Uiso 0.40 1 d PD B 2
C3W C 0.7273(8) 0.5380(11) 0.7731(10) 0.073(4) Uiso 0.40 1 d PD B 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
Co1 N1 2.146(3) . ?
Co1 N4 2.158(3) 2_746 ?
Co1 N5 2.164(3) . ?
Co1 O11 2.191(3) . ?
Co1 O5 2.194(4) . ?
Co1 O9 2.197(3) . ?
Co1 O6 2.287(5) . ?
C1 N1 1.344(4) . ?
C1 C2 1.386(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(5) . ?
C2 C6 1.510(5) . ?
C3 C4 1.379(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(5) . ?
C4 H4 0.9500 . ?
C5 N1 1.342(5) . ?
C5 H5 0.9500 . ?
C6 N2 1.476(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.209(4) . ?
C7 N2 1.396(4) . ?
C7 C8 1.483(4) . ?
C8 C12 1.367(5) . ?
C8 C9 1.413(5) . ?
C9 C15 1.406(5) . ?
C9 C10 1.414(5) . ?
C10 C18 1.374(5) . ?
C10 C11 1.478(5) . ?
C11 O2 1.216(4) . ?
C11 N2 1.384(4) . ?
C12 C13 1.404(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.406(5) . ?
C14 C19 1.475(5) . ?
C15 C16 1.411(5) . ?
C16 C17 1.374(5) . ?
C16 C20 1.478(5) . ?
C17 C18 1.398(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 O4 1.204(4) . ?
C19 N3 1.406(5) . ?
C20 O3 1.216(4) . ?
C20 N3 1.391(5) . ?
C21 N4 1.346(5) . ?
C21 C22 1.384(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(6) . ?
C22 C49 1.508(5) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(6) . ?
C24 H24 0.9500 . ?
C25 N4 1.347(5) . ?
C25 H25 0.9500 . ?
C26 N5 1.335(5) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(5) . ?
C27 C31 1.515(6) . ?
C28 C29 1.367(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29 0.9500 . ?
C30 N5 1.341(5) . ?
C30 H30 0.9500 . ?
C31 N9 1.468(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 O12 1.211(5) . ?
C32 N9 1.397(6) . ?
C32 C33 1.477(5) . ?
C33 C37 1.371(6) . ?
C33 C34 1.399(5) . ?
C34 C35 1.408(5) . ?
C34 C34 1.414(7) 3_677 ?
C35 C38 1.372(6) . ?
C35 C36 1.465(5) . ?
C36 O13 1.219(5) . ?
C36 N9 1.387(6) . ?
C37 C38 1.395(6) 3_677 ?
C37 H37 0.9500 . ?
C38 C37 1.395(6) 3_677 ?
C38 H38 0.9500 . ?
C49 N3 1.478(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
N4 Co1 2.158(3) 2_756 ?
N7 O7 1.236(6) . ?
N7 O6 1.255(6) . ?
N7 O5 1.261(5) . ?
N8 O10 1.222(5) . ?
N8 O9 1.264(5) . ?
N8 O11 1.268(4) . ?
O1W C1W 1.416(9) . ?
C2W C1W 1.513(14) . ?
O2W C3W 1.382(9) . ?
C4W C3W 1.467(14) . ?

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 Co1 N4 94.27(12) . 2_746 ?
N1 Co1 N5 90.29(11) . . ?
N4 Co1 N5 175.28(12) 2_746 . ?
N1 Co1 O11 84.44(11) . . ?
N4 Co1 O11 91.10(13) 2_746 . ?
N5 Co1 O11 90.55(12) . . ?
N1 Co1 O5 87.03(12) . . ?
N4 Co1 O5 93.00(14) 2_746 . ?
N5 Co1 O5 86.01(13) . . ?
O11 Co1 O5 170.78(12) . . ?
N1 Co1 O9 142.23(14) . . ?
N4 Co1 O9 91.28(12) 2_746 . ?
N5 Co1 O9 85.84(12) . . ?
O11 Co1 O9 58.09(13) . . ?
O5 Co1 O9 129.99(14) . . ?
N1 Co1 O6 142.53(15) . . ?
N4 Co1 O6 81.87(15) 2_746 . ?
N5 Co1 O6 93.76(14) . . ?
O11 Co1 O6 132.66(14) . . ?
O5 Co1 O6 56.23(15) . . ?
O9 Co1 O6 75.24(16) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.2 . . ?
C2 C1 H1 118.2 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C6 120.2(3) . . ?
C3 C2 C6 121.7(3) . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
N2 C6 C2 111.8(3) . . ?
N2 C6 H6A 109.3 . . ?
C2 C6 H6A 109.3 . . ?
N2 C6 H6B 109.3 . . ?
C2 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 N2 120.4(3) . . ?
O1 C7 C8 123.1(3) . . ?
N2 C7 C8 116.5(3) . . ?
C12 C8 C9 120.0(3) . . ?
C12 C8 C7 119.9(3) . . ?
C9 C8 C7 120.1(3) . . ?
C15 C9 C8 119.7(3) . . ?
C15 C9 C10 119.4(3) . . ?
C8 C9 C10 120.8(3) . . ?
C18 C10 C9 119.8(3) . . ?
C18 C10 C11 120.6(3) . . ?
C9 C10 C11 119.6(3) . . ?
O2 C11 N2 120.8(3) . . ?
O2 C11 C10 121.7(3) . . ?
N2 C11 C10 117.5(3) . . ?
C8 C12 C13 120.7(3) . . ?
C8 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 120.5(3) . . ?
C13 C14 C19 119.4(3) . . ?
C15 C14 C19 120.1(3) . . ?
C14 C15 C9 119.1(3) . . ?
C14 C15 C16 121.1(3) . . ?
C9 C15 C16 119.8(3) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C20 120.5(3) . . ?
C15 C16 C20 120.1(3) . . ?
C16 C17 C18 121.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C10 C18 C17 120.4(3) . . ?
C10 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
O4 C19 N3 120.1(3) . . ?
O4 C19 C14 123.3(3) . . ?
N3 C19 C14 116.6(3) . . ?
O3 C20 N3 120.9(3) . . ?
O3 C20 C16 122.4(3) . . ?
N3 C20 C16 116.7(3) . . ?
N4 C21 C22 123.9(4) . . ?
N4 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
C23 C22 C21 118.0(4) . . ?
C23 C22 C49 122.5(4) . . ?
C21 C22 C49 119.4(3) . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
N4 C25 C24 123.2(4) . . ?
N4 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
N5 C26 C27 124.6(4) . . ?
N5 C26 H26 117.7 . . ?
C27 C26 H26 117.7 . . ?
C26 C27 C28 117.5(4) . . ?
C26 C27 C31 122.8(4) . . ?
C28 C27 C31 119.7(4) . . ?
C29 C28 C27 119.1(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 119.2(4) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N5 C30 C29 123.5(4) . . ?
N5 C30 H30 118.2 . . ?
C29 C30 H30 118.2 . . ?
N9 C31 C27 112.8(3) . . ?
N9 C31 H31A 109.0 . . ?
C27 C31 H31A 109.0 . . ?
N9 C31 H31B 109.0 . . ?
C27 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
O12 C32 N9 120.9(4) . . ?
O12 C32 C33 122.5(4) . . ?
N9 C32 C33 116.7(4) . . ?
C37 C33 C34 120.3(4) . . ?
C37 C33 C32 119.9(4) . . ?
C34 C33 C32 119.8(3) . . ?
C33 C34 C35 121.3(3) . . ?
C33 C34 C34 120.0(4) . 3_677 ?
C35 C34 C34 118.6(4) . 3_677 ?
C38 C35 C34 119.9(4) . . ?
C38 C35 C36 120.3(4) . . ?
C34 C35 C36 119.8(4) . . ?
O13 C36 N9 120.0(4) . . ?
O13 C36 C35 122.8(4) . . ?
N9 C36 C35 117.2(3) . . ?
C33 C37 C38 119.9(4) . 3_677 ?
C33 C37 H37 120.1 . . ?
C38 C37 H37 120.1 3_677 . ?
C35 C38 C37 121.2(4) . 3_677 ?
C35 C38 H38 119.4 . . ?
C37 C38 H38 119.4 3_677 . ?
N3 C49 C22 113.1(3) . . ?
N3 C49 H49A 109.0 . . ?
C22 C49 H49A 109.0 . . ?
N3 C49 H49B 109.0 . . ?
C22 C49 H49B 109.0 . . ?
H49A C49 H49B 107.8 . . ?
C5 N1 C1 117.5(3) . . ?
C5 N1 Co1 121.7(2) . . ?
C1 N1 Co1 120.7(2) . . ?
C11 N2 C7 125.5(3) . . ?
C11 N2 C6 118.1(3) . . ?
C7 N2 C6 116.3(3) . . ?
C20 N3 C19 125.4(3) . . ?
C20 N3 C49 119.0(3) . . ?
C19 N3 C49 115.5(3) . . ?
C21 N4 C25 116.7(3) . . ?
C21 N4 Co1 123.9(3) . 2_756 ?
C25 N4 Co1 119.3(3) . 2_756 ?
C26 N5 C30 116.1(3) . . ?
C26 N5 Co1 121.3(3) . . ?
C30 N5 Co1 122.5(3) . . ?
O7 N7 O6 125.4(5) . . ?
O7 N7 O5 120.3(5) . . ?
O6 N7 O5 114.3(4) . . ?
O10 N8 O9 122.6(4) . . ?
O10 N8 O11 122.9(5) . . ?
O9 N8 O11 114.6(4) . . ?
C36 N9 C32 125.1(3) . . ?
C36 N9 C31 117.9(4) . . ?
C32 N9 C31 116.6(4) . . ?
N7 O5 Co1 96.9(3) . . ?
N7 O6 Co1 92.6(3) . . ?
N8 O9 Co1 93.6(2) . . ?
N8 O11 Co1 93.7(3) . . ?
O1W C1W C2W 115.9(11) . . ?
O2W C3W C4W 120.5(14) . . ?

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 1.3(5) . . . . ?
N1 C1 C2 C6 -177.9(3) . . . . ?
C1 C2 C3 C4 -1.0(5) . . . . ?
C6 C2 C3 C4 178.2(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
C3 C4 C5 N1 1.4(6) . . . . ?
C1 C2 C6 N2 115.0(3) . . . . ?
C3 C2 C6 N2 -64.1(4) . . . . ?
O1 C7 C8 C12 -0.3(5) . . . . ?
N2 C7 C8 C12 179.9(3) . . . . ?
O1 C7 C8 C9 -179.4(3) . . . . ?
N2 C7 C8 C9 0.8(4) . . . . ?
C12 C8 C9 C15 0.9(5) . . . . ?
C7 C8 C9 C15 180.0(3) . . . . ?
C12 C8 C9 C10 -179.9(3) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C15 C9 C10 C18 0.4(5) . . . . ?
C8 C9 C10 C18 -178.8(3) . . . . ?
C15 C9 C10 C11 179.2(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C18 C10 C11 O2 0.7(6) . . . . ?
C9 C10 C11 O2 -178.1(3) . . . . ?
C18 C10 C11 N2 179.6(3) . . . . ?
C9 C10 C11 N2 0.8(5) . . . . ?
C9 C8 C12 C13 -0.9(5) . . . . ?
C7 C8 C12 C13 180.0(3) . . . . ?
C8 C12 C13 C14 -0.3(5) . . . . ?
C12 C13 C14 C15 1.7(5) . . . . ?
C12 C13 C14 C19 -178.6(3) . . . . ?
C13 C14 C15 C9 -1.7(5) . . . . ?
C19 C14 C15 C9 178.5(3) . . . . ?
C13 C14 C15 C16 179.1(3) . . . . ?
C19 C14 C15 C16 -0.6(5) . . . . ?
C8 C9 C15 C14 0.5(5) . . . . ?
C10 C9 C15 C14 -178.8(3) . . . . ?
C8 C9 C15 C16 179.6(3) . . . . ?
C10 C9 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 178.7(3) . . . . ?
C9 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C16 C20 -0.3(5) . . . . ?
C9 C15 C16 C20 -179.4(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C20 C16 C17 C18 178.6(4) . . . . ?
C9 C10 C18 C17 -1.2(6) . . . . ?
C11 C10 C18 C17 180.0(3) . . . . ?
C16 C17 C18 C10 1.2(6) . . . . ?
C13 C14 C19 O4 1.0(6) . . . . ?
C15 C14 C19 O4 -179.2(4) . . . . ?
C13 C14 C19 N3 -179.1(3) . . . . ?
C15 C14 C19 N3 0.7(5) . . . . ?
C17 C16 C20 O3 2.2(6) . . . . ?
C15 C16 C20 O3 -178.8(4) . . . . ?
C17 C16 C20 N3 -177.9(3) . . . . ?
C15 C16 C20 N3 1.1(5) . . . . ?
N4 C21 C22 C23 2.1(6) . . . . ?
N4 C21 C22 C49 -175.5(4) . . . . ?
C21 C22 C23 C24 -1.6(6) . . . . ?
C49 C22 C23 C24 176.0(4) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 N4 1.1(8) . . . . ?
N5 C26 C27 C28 1.0(7) . . . . ?
N5 C26 C27 C31 -178.8(4) . . . . ?
C26 C27 C28 C29 1.2(6) . . . . ?
C31 C27 C28 C29 -178.9(4) . . . . ?
C27 C28 C29 C30 -2.2(6) . . . . ?
C28 C29 C30 N5 1.2(7) . . . . ?
C26 C27 C31 N9 22.5(7) . . . . ?
C28 C27 C31 N9 -157.3(4) . . . . ?
O12 C32 C33 C37 -0.9(6) . . . . ?
N9 C32 C33 C37 179.0(3) . . . . ?
O12 C32 C33 C34 179.4(3) . . . . ?
N9 C32 C33 C34 -0.7(5) . . . . ?
C37 C33 C34 C35 179.7(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C37 C33 C34 C34 0.1(6) . . . 3_677 ?
C32 C33 C34 C34 179.8(4) . . . 3_677 ?
C33 C34 C35 C38 179.3(3) . . . . ?
C34 C34 C35 C38 -1.1(6) 3_677 . . . ?
C33 C34 C35 C36 0.0(5) . . . . ?
C34 C34 C35 C36 179.6(4) 3_677 . . . ?
C38 C35 C36 O13 1.7(6) . . . . ?
C34 C35 C36 O13 -179.0(3) . . . . ?
C38 C35 C36 N9 -177.4(3) . . . . ?
C34 C35 C36 N9 2.0(5) . . . . ?
C34 C33 C37 C38 -0.5(6) . . . 3_677 ?
C32 C33 C37 C38 179.8(3) . . . 3_677 ?
C34 C35 C38 C37 1.6(6) . . . 3_677 ?
C36 C35 C38 C37 -179.1(4) . . . 3_677 ?
C23 C22 C49 N3 62.0(5) . . . . ?
C21 C22 C49 N3 -120.5(4) . . . . ?
C4 C5 N1 C1 -1.1(5) . . . . ?
C4 C5 N1 Co1 175.6(3) . . . . ?
C2 C1 N1 C5 -0.2(5) . . . . ?
C2 C1 N1 Co1 -176.9(2) . . . . ?
N4 Co1 N1 C5 125.6(3) 2_746 . . . ?
N5 Co1 N1 C5 -53.2(3) . . . . ?
O11 Co1 N1 C5 -143.7(3) . . . . ?
O5 Co1 N1 C5 32.8(3) . . . . ?
O9 Co1 N1 C5 -136.8(3) . . . . ?
O6 Co1 N1 C5 43.4(4) . . . . ?
N4 Co1 N1 C1 -57.8(3) 2_746 . . . ?
N5 Co1 N1 C1 123.4(3) . . . . ?
O11 Co1 N1 C1 32.9(3) . . . . ?
O5 Co1 N1 C1 -150.6(3) . . . . ?
O9 Co1 N1 C1 39.8(3) . . . . ?
O6 Co1 N1 C1 -140.0(3) . . . . ?
O2 C11 N2 C7 178.1(3) . . . . ?
C10 C11 N2 C7 -0.8(5) . . . . ?
O2 C11 N2 C6 -5.4(5) . . . . ?
C10 C11 N2 C6 175.7(3) . . . . ?
O1 C7 N2 C11 -179.8(3) . . . . ?
C8 C7 N2 C11 0.0(5) . . . . ?
O1 C7 N2 C6 3.7(4) . . . . ?
C8 C7 N2 C6 -176.5(3) . . . . ?
C2 C6 N2 C11 98.1(3) . . . . ?
C2 C6 N2 C7 -85.1(3) . . . . ?
O3 C20 N3 C19 178.8(4) . . . . ?
C16 C20 N3 C19 -1.1(5) . . . . ?
O3 C20 N3 C49 1.5(5) . . . . ?
C16 C20 N3 C49 -178.4(3) . . . . ?
O4 C19 N3 C20 -179.9(4) . . . . ?
C14 C19 N3 C20 0.2(5) . . . . ?
O4 C19 N3 C49 -2.5(5) . . . . ?
C14 C19 N3 C49 177.6(3) . . . . ?
C22 C49 N3 C20 -107.9(4) . . . . ?
C22 C49 N3 C19 74.6(4) . . . . ?
C22 C21 N4 C25 -1.0(6) . . . . ?
C22 C21 N4 Co1 -177.3(3) . . . 2_756 ?
C24 C25 N4 C21 -0.7(7) . . . . ?
C24 C25 N4 Co1 175.8(4) . . . 2_756 ?
C27 C26 N5 C30 -2.1(6) . . . . ?
C27 C26 N5 Co1 175.5(3) . . . . ?
C29 C30 N5 C26 0.9(6) . . . . ?
C29 C30 N5 Co1 -176.6(3) . . . . ?
N1 Co1 N5 C26 -36.5(3) . . . . ?
N4 Co1 N5 C26 158.4(15) 2_746 . . . ?
O11 Co1 N5 C26 47.9(3) . . . . ?
O5 Co1 N5 C26 -123.5(3) . . . . ?
O9 Co1 N5 C26 105.9(3) . . . . ?
O6 Co1 N5 C26 -179.2(3) . . . . ?
N1 Co1 N5 C30 140.9(3) . . . . ?
N4 Co1 N5 C30 -24.2(18) 2_746 . . . ?
O11 Co1 N5 C30 -134.7(3) . . . . ?
O5 Co1 N5 C30 53.9(3) . . . . ?
O9 Co1 N5 C30 -76.7(3) . . . . ?
O6 Co1 N5 C30 -1.9(3) . . . . ?
O13 C36 N9 C32 177.5(3) . . . . ?
C35 C36 N9 C32 -3.5(5) . . . . ?
O13 C36 N9 C31 4.3(5) . . . . ?
C35 C36 N9 C31 -176.6(3) . . . . ?
O12 C32 N9 C36 -177.2(4) . . . . ?
C33 C32 N9 C36 2.8(5) . . . . ?
O12 C32 N9 C31 -4.0(5) . . . . ?
C33 C32 N9 C31 176.0(3) . . . . ?
C27 C31 N9 C36 -93.1(5) . . . . ?
C27 C31 N9 C32 93.2(5) . . . . ?
O7 N7 O5 Co1 179.8(4) . . . . ?
O6 N7 O5 Co1 2.9(5) . . . . ?
N1 Co1 O5 N7 170.5(3) . . . . ?
N4 Co1 O5 N7 76.4(3) 2_746 . . . ?
N5 Co1 O5 N7 -99.0(3) . . . . ?
O11 Co1 O5 N7 -167.2(7) . . . . ?
O9 Co1 O5 N7 -17.8(4) . . . . ?
O6 Co1 O5 N7 -1.7(3) . . . . ?
O7 N7 O6 Co1 -179.5(5) . . . . ?
O5 N7 O6 Co1 -2.8(4) . . . . ?
N1 Co1 O6 N7 -11.0(4) . . . . ?
N4 Co1 O6 N7 -97.4(3) 2_746 . . . ?
N5 Co1 O6 N7 84.4(3) . . . . ?
O11 Co1 O6 N7 178.6(3) . . . . ?
O5 Co1 O6 N7 1.7(3) . . . . ?
O9 Co1 O6 N7 169.1(3) . . . . ?
O10 N8 O9 Co1 -177.6(3) . . . . ?
O11 N8 O9 Co1 2.5(3) . . . . ?
N1 Co1 O9 N8 -9.7(3) . . . . ?
N4 Co1 O9 N8 89.0(2) 2_746 . . . ?
N5 Co1 O9 N8 -94.8(2) . . . . ?
O11 Co1 O9 N8 -1.5(2) . . . . ?
O5 Co1 O9 N8 -176.0(2) . . . . ?
O6 Co1 O9 N8 170.2(3) . . . . ?
O10 N8 O11 Co1 177.6(3) . . . . ?
O9 N8 O11 Co1 -2.5(3) . . . . ?
N1 Co1 O11 N8 176.5(2) . . . . ?
N4 Co1 O11 N8 -89.3(2) 2_746 . . . ?
N5 Co1 O11 N8 86.3(2) . . . . ?
O5 Co1 O11 N8 154.2(7) . . . . ?
O9 Co1 O11 N8 1.5(2) . . . . ?
O6 Co1 O11 N8 -9.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.14
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.704
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.088

#=========================END


