Electronic Supplementary Material for CrystEngComm
This Journal is (c) The Royal Society of Chemistry 2007

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_section_title              
;Five-Fold Interpenetrated Hydrogen Bonded Rhomboid
Grid Layers Constructed from the Aggregation of a Neutral Cobalt
Coordination Complex with Long Pendant Aromatic Dicarboxylate and
Organodiimine Ligands
;
_publ_contact_author_name        'Robert LaDuca'
_publ_contact_author_email       laduca@msu.edu
loop_
_publ_author_name
M.R.Montney
R.M.Supkowski
R.L.LaDuca

# Attachment '0mm58molecule.cif'

data_mono2_1
_database_code_depnum_ccdc_archive 'CCDC 639657'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H40 Co N6 O10'
_chemical_formula_weight         919.80

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   24.89(2)
_cell_length_b                   8.368(8)
_cell_length_c                   22.23(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.566(16)
_cell_angle_gamma                90.00
_cell_volume                     4177(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    24254
_cell_measurement_theta_min      1.81
_cell_measurement_theta_max      28.52

_exptl_crystal_description       rhomb
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1908
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_process_details   SADABS

_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  ?
_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            24254
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         28.52
_reflns_number_total             5147
_reflns_number_gt                3129
_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 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^)+(0.0448P)^2^+7.7704P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5147
_refine_ls_number_parameters     306
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1389
_refine_ls_wR_factor_gt          0.1175
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.067
_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
Co1 Co 0.5000 0.41647(8) 0.2500 0.01923(17) Uani 1 2 d S . .
O1 O 0.41711(10) 0.3179(3) 0.21266(11) 0.0269(5) Uani 1 1 d . . .
O1W O 0.55700(12) 0.7750(4) -0.03224(12) 0.0402(7) Uani 1 1 d D . .
H1A H 0.5915(11) 0.729(5) -0.0180(18) 0.048 Uiso 1 1 d D . .
H1B H 0.5453(16) 0.795(5) -0.0732(10) 0.048 Uiso 1 1 d D . .
O2 O 0.47076(10) 0.2148(3) 0.16616(11) 0.0271(6) Uani 1 1 d . . .
O3 O 0.18537(11) -0.8555(3) 0.14909(12) 0.0320(6) Uani 1 1 d . . .
O4 O 0.16563(12) -0.8666(3) 0.04141(13) 0.0394(7) Uani 1 1 d . . .
N1 N 0.51394(11) 0.5808(3) 0.18852(12) 0.0209(6) Uani 1 1 d . . .
N2 N 0.56097(12) 0.9196(3) 0.08068(13) 0.0234(6) Uani 1 1 d D . .
H2N H 0.5555(15) 0.885(4) 0.0416(11) 0.028 Uiso 1 1 d D . .
N3 N 0.63700(13) 1.3698(3) 0.12379(15) 0.0262(7) Uani 1 1 d D . .
H3N H 0.6540(14) 1.468(3) 0.1306(18) 0.031 Uiso 1 1 d D . .
C1 C 0.49369(14) 0.5749(4) 0.12196(16) 0.0234(7) Uani 1 1 d . . .
H1 H 0.4678 0.4926 0.0991 0.028 Uiso 1 1 calc R . .
C2 C 0.50903(14) 0.6836(4) 0.08564(16) 0.0220(7) Uani 1 1 d . . .
H2 H 0.4942 0.6727 0.0396 0.026 Uiso 1 1 calc R . .
C3 C 0.54695(14) 0.8102(4) 0.11807(15) 0.0198(7) Uani 1 1 d . . .
C4 C 0.57014(15) 0.8125(4) 0.18731(16) 0.0274(8) Uani 1 1 d . . .
H4 H 0.5974 0.8907 0.2118 0.033 Uiso 1 1 calc R . .
C5 C 0.55246(15) 0.6987(4) 0.21894(16) 0.0280(8) Uani 1 1 d . . .
H5 H 0.5684 0.7035 0.2652 0.034 Uiso 1 1 calc R . .
C6 C 0.61472(14) 1.3059(4) 0.16308(17) 0.0260(8) Uani 1 1 d . . .
H6 H 0.6169 1.3642 0.1997 0.031 Uiso 1 1 calc R . .
C7 C 0.58874(14) 1.1581(4) 0.15189(17) 0.0228(7) Uani 1 1 d . . .
H7 H 0.5729 1.1181 0.1798 0.027 Uiso 1 1 calc R . .
C8 C 0.58637(13) 1.0679(4) 0.09787(15) 0.0216(7) Uani 1 1 d . . .
C9 C 0.60964(14) 1.1377(4) 0.05698(16) 0.0225(7) Uani 1 1 d . . .
H9 H 0.6084 1.0823 0.0202 0.027 Uiso 1 1 calc R . .
C10 C 0.63402(14) 1.2863(4) 0.07084(17) 0.0243(7) Uani 1 1 d . . .
H10 H 0.6490 1.3312 0.0430 0.029 Uiso 1 1 calc R . .
C11 C 0.38402(13) 0.0724(4) 0.15507(15) 0.0207(7) Uani 1 1 d . . .
C12 C 0.39570(15) -0.0559(4) 0.12350(16) 0.0235(7) Uani 1 1 d . . .
H12 H 0.4274 -0.0507 0.1119 0.028 Uiso 1 1 calc R . .
C13 C 0.36083(14) -0.1922(4) 0.10896(16) 0.0236(7) Uani 1 1 d . . .
H13 H 0.3687 -0.2764 0.0867 0.028 Uiso 1 1 calc R . .
C14 C 0.31405(14) -0.2046(4) 0.12728(15) 0.0226(7) Uani 1 1 d . . .
C15 C 0.30130(14) -0.0733(4) 0.15698(16) 0.0242(7) Uani 1 1 d . . .
H15 H 0.2694 -0.0778 0.1683 0.029 Uiso 1 1 calc R . .
C16 C 0.33507(14) 0.0635(4) 0.17000(16) 0.0224(7) Uani 1 1 d . . .
H16 H 0.3252 0.1511 0.1890 0.027 Uiso 1 1 calc R . .
C17 C 0.21995(14) -0.6444(4) 0.10486(17) 0.0250(8) Uani 1 1 d . . .
C18 C 0.23183(15) -0.5865(4) 0.05310(17) 0.0287(8) Uani 1 1 d . . .
H18 H 0.2189 -0.6436 0.0134 0.034 Uiso 1 1 calc R . .
C19 C 0.26247(15) -0.4457(4) 0.06010(17) 0.0283(8) Uani 1 1 d . . .
H19 H 0.2710 -0.4098 0.0256 0.034 Uiso 1 1 calc R . .
C20 C 0.28091(14) -0.3561(4) 0.11874(16) 0.0227(7) Uani 1 1 d . . .
C21 C 0.26851(14) -0.4145(4) 0.17035(17) 0.0275(8) Uani 1 1 d . . .
H21 H 0.2804 -0.3563 0.2097 0.033 Uiso 1 1 calc R . .
C22 C 0.23889(15) -0.5567(4) 0.16354(17) 0.0277(8) Uani 1 1 d . . .
H22 H 0.2315 -0.5948 0.1985 0.033 Uiso 1 1 calc R . .
C23 C 0.42549(14) 0.2108(4) 0.17799(15) 0.0208(7) Uani 1 1 d . . .
C24 C 0.18774(16) -0.7992(4) 0.09653(19) 0.0304(8) 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 0.0245(3) 0.0181(3) 0.0173(3) 0.000 0.0111(3) 0.000
O1 0.0303(13) 0.0281(14) 0.0246(13) -0.0050(11) 0.0140(11) -0.0060(11)
O1W 0.0448(17) 0.055(2) 0.0191(13) -0.0055(13) 0.0121(13) 0.0018(14)
O2 0.0269(13) 0.0333(14) 0.0249(12) -0.0002(11) 0.0149(11) -0.0058(11)
O3 0.0394(15) 0.0247(13) 0.0358(15) -0.0010(11) 0.0198(12) -0.0063(11)
O4 0.0517(17) 0.0233(14) 0.0383(16) -0.0041(12) 0.0150(13) -0.0062(13)
N1 0.0250(14) 0.0182(14) 0.0195(13) 0.0022(12) 0.0098(11) -0.0015(12)
N2 0.0340(15) 0.0208(15) 0.0189(14) -0.0018(13) 0.0146(12) -0.0062(13)
N3 0.0317(16) 0.0178(15) 0.0312(16) -0.0011(13) 0.0155(14) -0.0031(13)
C1 0.0259(17) 0.0191(17) 0.0234(17) -0.0039(15) 0.0089(14) -0.0028(15)
C2 0.0309(18) 0.0185(17) 0.0152(16) -0.0029(13) 0.0087(14) -0.0018(14)
C3 0.0244(17) 0.0168(17) 0.0197(16) -0.0005(13) 0.0108(14) 0.0000(14)
C4 0.035(2) 0.025(2) 0.0193(17) -0.0037(15) 0.0093(15) -0.0132(16)
C5 0.036(2) 0.029(2) 0.0160(17) -0.0006(15) 0.0083(15) -0.0057(16)
C6 0.0291(19) 0.0256(19) 0.0284(19) -0.0015(15) 0.0171(15) 0.0033(15)
C7 0.0265(18) 0.0209(18) 0.0283(18) 0.0019(14) 0.0187(15) 0.0003(14)
C8 0.0192(16) 0.0230(18) 0.0222(17) 0.0058(14) 0.0087(13) 0.0016(14)
C9 0.0293(18) 0.0212(18) 0.0197(17) 0.0019(14) 0.0130(14) 0.0001(14)
C10 0.0270(18) 0.0226(19) 0.0268(18) 0.0070(15) 0.0149(15) 0.0005(15)
C11 0.0199(16) 0.0249(18) 0.0159(15) 0.0068(14) 0.0063(13) 0.0009(14)
C12 0.0257(17) 0.025(2) 0.0231(17) 0.0027(14) 0.0141(14) -0.0023(14)
C13 0.0271(18) 0.0218(18) 0.0219(17) -0.0018(14) 0.0107(14) -0.0017(15)
C14 0.0224(17) 0.0220(18) 0.0180(16) 0.0038(14) 0.0037(13) 0.0011(14)
C15 0.0155(15) 0.0274(19) 0.0300(18) 0.0021(16) 0.0102(14) -0.0004(15)
C16 0.0240(17) 0.0199(18) 0.0228(17) 0.0004(14) 0.0096(14) 0.0029(14)
C17 0.0227(17) 0.0153(17) 0.035(2) 0.0024(15) 0.0099(15) 0.0032(14)
C18 0.0337(19) 0.0241(19) 0.0266(18) -0.0022(16) 0.0116(15) 0.0008(17)
C19 0.0314(19) 0.025(2) 0.0292(19) 0.0040(15) 0.0139(16) 0.0004(15)
C20 0.0212(17) 0.0191(17) 0.0259(18) 0.0027(14) 0.0085(14) 0.0014(14)
C21 0.0282(18) 0.0239(18) 0.0284(18) 0.0000(16) 0.0104(15) -0.0016(16)
C22 0.0301(18) 0.025(2) 0.0280(19) 0.0051(15) 0.0128(15) -0.0028(15)
C23 0.0211(17) 0.0252(19) 0.0145(16) 0.0037(14) 0.0062(13) -0.0015(14)
C24 0.030(2) 0.0208(19) 0.036(2) -0.0020(16) 0.0109(17) 0.0017(16)

_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 O1 2.037(3) 6_656 ?
Co1 O1 2.037(3) . ?
Co1 N1 2.071(3) . ?
Co1 N1 2.071(3) 6_656 ?
Co1 O2 2.383(3) . ?
Co1 O2 2.383(3) 6_656 ?
O1 C23 1.257(4) . ?
O1W H1A 0.869(18) . ?
O1W H1B 0.844(18) . ?
O2 C23 1.263(4) . ?
O3 C24 1.284(4) . ?
O4 C24 1.241(4) . ?
N1 C5 1.338(4) . ?
N1 C1 1.342(4) . ?
N2 C8 1.370(4) . ?
N2 C3 1.379(4) . ?
N2 H2N 0.870(18) . ?
N3 C6 1.332(4) . ?
N3 C10 1.343(4) . ?
N3 H3N 0.903(18) . ?
C1 C2 1.375(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.395(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.392(5) . ?
C4 C5 1.364(5) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C7 1.368(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.398(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.399(4) . ?
C9 C10 1.359(5) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.381(5) . ?
C11 C16 1.396(4) . ?
C11 C23 1.487(5) . ?
C12 C13 1.384(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.393(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(5) . ?
C14 C20 1.479(5) . ?
C15 C16 1.375(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.389(5) . ?
C17 C18 1.393(5) . ?
C17 C24 1.493(5) . ?
C18 C19 1.375(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.398(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.398(5) . ?
C21 C22 1.374(5) . ?
C21 H21 0.9300 . ?
C22 H22 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 Co1 O1 132.21(15) 6_656 . ?
O1 Co1 N1 96.27(11) 6_656 . ?
O1 Co1 N1 115.39(10) . . ?
O1 Co1 N1 115.39(10) 6_656 6_656 ?
O1 Co1 N1 96.27(11) . 6_656 ?
N1 Co1 N1 96.79(16) . 6_656 ?
O1 Co1 O2 86.89(9) 6_656 . ?
O1 Co1 O2 58.72(9) . . ?
N1 Co1 O2 92.04(12) . . ?
N1 Co1 O2 154.78(9) 6_656 . ?
O1 Co1 O2 58.72(9) 6_656 6_656 ?
O1 Co1 O2 86.89(9) . 6_656 ?
N1 Co1 O2 154.78(9) . 6_656 ?
N1 Co1 O2 92.04(12) 6_656 6_656 ?
O2 Co1 O2 89.85(13) . 6_656 ?
C23 O1 Co1 97.6(2) . . ?
H1A O1W H1B 108(3) . . ?
C23 O2 Co1 81.65(19) . . ?
C5 N1 C1 115.5(3) . . ?
C5 N1 Co1 116.3(2) . . ?
C1 N1 Co1 127.8(2) . . ?
C8 N2 C3 129.8(3) . . ?
C8 N2 H2N 116(2) . . ?
C3 N2 H2N 114(2) . . ?
C6 N3 C10 119.0(3) . . ?
C6 N3 H3N 123(2) . . ?
C10 N3 H3N 118(2) . . ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C1 C2 C3 119.7(3) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
N2 C3 C4 124.4(3) . . ?
N2 C3 C2 118.9(3) . . ?
C4 C3 C2 116.6(3) . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 125.0(3) . . ?
N1 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
N3 C6 C7 122.8(3) . . ?
N3 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C8 119.1(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N2 C8 C7 124.9(3) . . ?
N2 C8 C9 117.9(3) . . ?
C7 C8 C9 117.2(3) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
N3 C10 C9 121.7(3) . . ?
N3 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 C23 120.8(3) . . ?
C16 C11 C23 120.5(3) . . ?
C11 C12 C13 120.7(3) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 120.8(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 118.1(3) . . ?
C15 C14 C20 120.7(3) . . ?
C13 C14 C20 121.1(3) . . ?
C16 C15 C14 121.0(3) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C11 120.8(3) . . ?
C15 C16 H16 119.6 . . ?
C11 C16 H16 119.6 . . ?
C22 C17 C18 119.0(3) . . ?
C22 C17 C24 121.4(3) . . ?
C18 C17 C24 119.6(3) . . ?
C19 C18 C17 120.6(3) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C21 118.6(3) . . ?
C19 C20 C14 121.3(3) . . ?
C21 C20 C14 120.1(3) . . ?
C22 C21 C20 120.6(3) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
O1 C23 O2 120.5(3) . . ?
O1 C23 C11 119.4(3) . . ?
O2 C23 C11 119.9(3) . . ?
O4 C24 O3 123.8(3) . . ?
O4 C24 C17 120.1(3) . . ?
O3 C24 C17 116.0(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
O1 Co1 O1 C23 -43.30(18) 6_656 . . . ?
N1 Co1 O1 C23 83.1(2) . . . . ?
N1 Co1 O1 C23 -176.29(19) 6_656 . . . ?
O2 Co1 O1 C23 7.14(17) . . . . ?
O2 Co1 O1 C23 -84.6(2) 6_656 . . . ?
O1 Co1 O2 C23 138.0(2) 6_656 . . . ?
O1 Co1 O2 C23 -7.11(18) . . . . ?
N1 Co1 O2 C23 -125.82(19) . . . . ?
N1 Co1 O2 C23 -15.1(3) 6_656 . . . ?
O2 Co1 O2 C23 79.33(18) 6_656 . . . ?
O1 Co1 N1 C5 -68.0(2) 6_656 . . . ?
O1 Co1 N1 C5 148.9(2) . . . . ?
N1 Co1 N1 C5 48.6(2) 6_656 . . . ?
O2 Co1 N1 C5 -155.0(2) . . . . ?
O2 Co1 N1 C5 -61.1(4) 6_656 . . . ?
O1 Co1 N1 C1 104.8(3) 6_656 . . . ?
O1 Co1 N1 C1 -38.4(3) . . . . ?
N1 Co1 N1 C1 -138.7(3) 6_656 . . . ?
O2 Co1 N1 C1 17.7(3) . . . . ?
O2 Co1 N1 C1 111.6(3) 6_656 . . . ?
C5 N1 C1 C2 -2.0(5) . . . . ?
Co1 N1 C1 C2 -174.7(2) . . . . ?
N1 C1 C2 C3 -1.1(5) . . . . ?
C8 N2 C3 C4 -17.6(5) . . . . ?
C8 N2 C3 C2 165.2(3) . . . . ?
C1 C2 C3 N2 -178.8(3) . . . . ?
C1 C2 C3 C4 3.8(5) . . . . ?
N2 C3 C4 C5 179.3(3) . . . . ?
C2 C3 C4 C5 -3.6(5) . . . . ?
C1 N1 C5 C4 2.3(5) . . . . ?
Co1 N1 C5 C4 175.9(3) . . . . ?
C3 C4 C5 N1 0.5(6) . . . . ?
C10 N3 C6 C7 0.0(5) . . . . ?
N3 C6 C7 C8 1.4(5) . . . . ?
C3 N2 C8 C7 -18.7(5) . . . . ?
C3 N2 C8 C9 164.0(3) . . . . ?
C6 C7 C8 N2 -179.1(3) . . . . ?
C6 C7 C8 C9 -1.8(5) . . . . ?
N2 C8 C9 C10 178.4(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C6 N3 C10 C9 -0.9(5) . . . . ?
C8 C9 C10 N3 0.5(5) . . . . ?
C16 C11 C12 C13 -2.0(5) . . . . ?
C23 C11 C12 C13 172.7(3) . . . . ?
C11 C12 C13 C14 -1.6(5) . . . . ?
C12 C13 C14 C15 3.7(5) . . . . ?
C12 C13 C14 C20 -173.1(3) . . . . ?
C13 C14 C15 C16 -2.1(5) . . . . ?
C20 C14 C15 C16 174.7(3) . . . . ?
C14 C15 C16 C11 -1.5(5) . . . . ?
C12 C11 C16 C15 3.6(5) . . . . ?
C23 C11 C16 C15 -171.1(3) . . . . ?
C22 C17 C18 C19 0.8(5) . . . . ?
C24 C17 C18 C19 -178.7(3) . . . . ?
C17 C18 C19 C20 -1.6(5) . . . . ?
C18 C19 C20 C21 1.2(5) . . . . ?
C18 C19 C20 C14 179.8(3) . . . . ?
C15 C14 C20 C19 138.8(3) . . . . ?
C13 C14 C20 C19 -44.6(5) . . . . ?
C15 C14 C20 C21 -42.6(4) . . . . ?
C13 C14 C20 C21 134.0(3) . . . . ?
C19 C20 C21 C22 0.1(5) . . . . ?
C14 C20 C21 C22 -178.6(3) . . . . ?
C20 C21 C22 C17 -0.9(5) . . . . ?
C18 C17 C22 C21 0.5(5) . . . . ?
C24 C17 C22 C21 180.0(3) . . . . ?
Co1 O1 C23 O2 -13.4(3) . . . . ?
Co1 O1 C23 C11 162.0(2) . . . . ?
Co1 O2 C23 O1 11.5(3) . . . . ?
Co1 O2 C23 C11 -164.0(3) . . . . ?
C12 C11 C23 O1 -172.6(3) . . . . ?
C16 C11 C23 O1 2.0(4) . . . . ?
C12 C11 C23 O2 2.9(5) . . . . ?
C16 C11 C23 O2 177.5(3) . . . . ?
C22 C17 C24 O4 172.2(3) . . . . ?
C18 C17 C24 O4 -8.4(5) . . . . ?
C22 C17 C24 O3 -8.5(5) . . . . ?
C18 C17 C24 O3 171.0(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O4 0.869(18) 1.92(2) 2.752(4) 160(4) 3_565
O1W H1B O2 0.844(18) 1.93(2) 2.752(4) 164(4) 5_665
N2 H2N O1W 0.870(18) 1.90(2) 2.750(4) 167(3) .
N3 H3N O3 0.903(18) 1.641(19) 2.543(4) 175(4) 3_575
N3 H3N O4 0.903(18) 2.54(3) 3.140(4) 125(3) 3_575

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.084

# Attachment 'znbpdcdpafinal.cif'

data_mono2_2
_database_code_depnum_ccdc_archive 'CCDC 650999'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 N6 O8 Zn'
_chemical_formula_weight         890.20

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'
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   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                   26.150(7)
_cell_length_b                   8.241(2)
_cell_length_c                   21.331(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 119.933(4)
_cell_angle_gamma                90.00
_cell_volume                     3983.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1840
_exptl_absorpt_coefficient_mu    0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.831405
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19863
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         28.22
_reflns_number_total             4643
_reflns_number_gt                3158
_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 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^)+(0.0345P)^2^+5.7655P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4643
_refine_ls_number_parameters     291
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_ref         0.1038
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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 -0.17768(5) -0.2500 0.03132(13) Uani 1 2 d S . .
O1 O 0.54844(10) -0.3914(3) -0.13071(14) 0.0644(7) Uani 1 1 d . . .
O2 O 0.57419(9) -0.2952(2) -0.20743(11) 0.0475(5) Uani 1 1 d . . .
O3 O 0.85555(11) -1.4490(3) -0.03014(11) 0.0662(7) Uani 1 1 d . . .
O4 O 0.82018(9) -1.4484(2) -0.14873(11) 0.0509(5) Uani 1 1 d . . .
H4A H 0.8422(13) -1.575(4) -0.1395(16) 0.061 Uiso 1 1 d . . .
N1 N 0.51094(9) -0.0181(2) -0.31570(11) 0.0330(5) Uani 1 1 d . . .
N2 N 0.54469(11) 0.3181(3) -0.43754(13) 0.0442(6) Uani 1 1 d D . .
H2N H 0.5333(13) 0.288(4) -0.4817(11) 0.053 Uiso 1 1 d D . .
N3 N 0.62936(11) 0.7676(3) -0.37836(13) 0.0427(6) Uani 1 1 d . . .
C1 C 0.47981(11) -0.0160(3) -0.38832(14) 0.0343(6) Uani 1 1 d . . .
H1 H 0.4499 -0.0921 -0.4118 0.041 Uiso 1 1 calc R . .
C2 C 0.48992(11) 0.0927(3) -0.42938(14) 0.0354(6) Uani 1 1 d . . .
H2 H 0.4672 0.0891 -0.4796 0.043 Uiso 1 1 calc R . .
C3 C 0.53423(12) 0.2087(3) -0.39617(14) 0.0353(6) Uani 1 1 d . . .
C4 C 0.56771(13) 0.2029(3) -0.32159(15) 0.0454(7) Uani 1 1 d . . .
H4 H 0.5989 0.2747 -0.2968 0.054 Uiso 1 1 calc R . .
C5 C 0.55451(13) 0.0908(3) -0.28471(15) 0.0461(7) Uani 1 1 d . . .
H5 H 0.5774 0.0901 -0.2345 0.055 Uiso 1 1 calc R . .
C6 C 0.62475(13) 0.6827(3) -0.43434(16) 0.0429(7) Uani 1 1 d . . .
H6 H 0.6413 0.7259 -0.4604 0.051 Uiso 1 1 calc R . .
C7 C 0.59704(12) 0.5358(3) -0.45527(15) 0.0380(6) Uani 1 1 d . . .
H7 H 0.5944 0.4820 -0.4951 0.046 Uiso 1 1 calc R . .
C8 C 0.57285(11) 0.4678(3) -0.41614(14) 0.0352(6) Uani 1 1 d . . .
C9 C 0.57638(13) 0.5566(3) -0.35907(16) 0.0434(7) Uani 1 1 d . . .
H9 H 0.5596 0.5174 -0.3326 0.052 Uiso 1 1 calc R . .
C10 C 0.60510(13) 0.7036(3) -0.34208(17) 0.0453(7) Uani 1 1 d . . .
H10 H 0.6077 0.7613 -0.3031 0.054 Uiso 1 1 calc R . .
C11 C 0.57853(12) -0.3971(3) -0.16010(15) 0.0376(6) Uani 1 1 d . . .
C12 C 0.62185(11) -0.5325(3) -0.14301(13) 0.0325(6) Uani 1 1 d . . .
C13 C 0.66420(11) -0.5290(3) -0.16385(14) 0.0377(6) Uani 1 1 d . . .
H13 H 0.6684 -0.4367 -0.1859 0.045 Uiso 1 1 calc R . .
C14 C 0.70025(11) -0.6613(3) -0.15215(14) 0.0382(6) Uani 1 1 d . . .
H14 H 0.7282 -0.6573 -0.1669 0.046 Uiso 1 1 calc R . .
C15 C 0.69534(11) -0.8003(3) -0.11873(13) 0.0330(6) Uani 1 1 d . . .
C16 C 0.65415(11) -0.8011(3) -0.09519(14) 0.0349(6) Uani 1 1 d . . .
H16 H 0.6512 -0.8910 -0.0708 0.042 Uiso 1 1 calc R . .
C17 C 0.61785(11) -0.6691(3) -0.10809(14) 0.0360(6) Uani 1 1 d . . .
H17 H 0.5901 -0.6720 -0.0930 0.043 Uiso 1 1 calc R . .
C18 C 0.82601(12) -1.3860(3) -0.08900(16) 0.0392(6) Uani 1 1 d . . .
C19 C 0.79289(11) -1.2335(3) -0.09807(14) 0.0347(6) Uani 1 1 d . . .
C20 C 0.78994(11) -1.1722(3) -0.03932(14) 0.0376(6) Uani 1 1 d . . .
H20 H 0.8093 -1.2260 0.0049 0.045 Uiso 1 1 calc R . .
C21 C 0.75870(12) -1.0325(3) -0.04572(15) 0.0379(6) Uani 1 1 d . . .
H21 H 0.7565 -0.9943 -0.0061 0.046 Uiso 1 1 calc R . .
C22 C 0.73047(11) -0.9483(3) -0.11087(14) 0.0342(6) Uani 1 1 d . . .
C23 C 0.73466(12) -1.0086(3) -0.16927(15) 0.0423(7) Uani 1 1 d . . .
H23 H 0.7169 -0.9522 -0.2129 0.051 Uiso 1 1 calc R . .
C24 C 0.76461(12) -1.1499(3) -0.16337(15) 0.0419(7) Uani 1 1 d . . .
H24 H 0.7660 -1.1898 -0.2033 0.050 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
Zn1 0.0371(2) 0.0251(2) 0.0317(2) 0.000 0.0172(2) 0.000
O1 0.0740(16) 0.0558(14) 0.0909(18) 0.0235(12) 0.0618(15) 0.0268(12)
O2 0.0524(12) 0.0436(12) 0.0496(12) 0.0164(9) 0.0277(10) 0.0146(9)
O3 0.0829(17) 0.0586(14) 0.0384(13) 0.0050(11) 0.0161(12) 0.0359(13)
O4 0.0697(14) 0.0452(12) 0.0414(12) 0.0039(9) 0.0305(11) 0.0189(11)
N1 0.0368(12) 0.0289(11) 0.0285(12) 0.0001(9) 0.0128(10) -0.0045(9)
N2 0.0577(15) 0.0401(13) 0.0374(13) 0.0023(12) 0.0256(13) -0.0090(12)
N3 0.0553(15) 0.0332(12) 0.0459(15) 0.0030(11) 0.0299(13) -0.0044(11)
C1 0.0362(14) 0.0288(13) 0.0328(15) -0.0030(11) 0.0133(12) -0.0039(11)
C2 0.0392(15) 0.0346(14) 0.0266(14) -0.0008(11) 0.0120(12) -0.0021(12)
C3 0.0396(15) 0.0317(14) 0.0362(15) 0.0038(11) 0.0202(13) -0.0001(11)
C4 0.0452(16) 0.0404(17) 0.0388(16) -0.0002(12) 0.0121(14) -0.0169(13)
C5 0.0525(18) 0.0436(16) 0.0277(15) 0.0006(12) 0.0092(13) -0.0130(14)
C6 0.0510(17) 0.0427(16) 0.0460(17) 0.0085(14) 0.0324(14) -0.0034(14)
C7 0.0465(16) 0.0375(15) 0.0354(15) 0.0056(12) 0.0245(13) 0.0023(13)
C8 0.0374(15) 0.0301(14) 0.0390(16) 0.0090(12) 0.0196(13) 0.0039(11)
C9 0.0538(18) 0.0397(16) 0.0517(18) 0.0059(13) 0.0376(16) -0.0002(13)
C10 0.0617(19) 0.0378(16) 0.0494(18) 0.0043(13) 0.0375(16) 0.0015(14)
C11 0.0383(15) 0.0324(14) 0.0370(16) 0.0011(12) 0.0150(13) 0.0043(12)
C12 0.0336(14) 0.0324(14) 0.0266(13) -0.0006(11) 0.0113(11) 0.0036(11)
C13 0.0384(15) 0.0333(14) 0.0386(16) 0.0073(12) 0.0171(13) 0.0033(12)
C14 0.0342(14) 0.0426(15) 0.0401(16) 0.0028(13) 0.0203(12) 0.0009(12)
C15 0.0310(13) 0.0329(14) 0.0285(13) -0.0020(11) 0.0099(11) 0.0032(11)
C16 0.0423(15) 0.0307(14) 0.0351(15) 0.0034(11) 0.0218(13) 0.0027(12)
C17 0.0393(14) 0.0373(14) 0.0354(15) -0.0008(12) 0.0217(12) 0.0019(12)
C18 0.0396(16) 0.0362(14) 0.0382(17) 0.0002(12) 0.0167(14) 0.0048(12)
C19 0.0342(14) 0.0328(13) 0.0329(15) 0.0001(11) 0.0136(12) 0.0022(11)
C20 0.0412(15) 0.0365(14) 0.0306(14) 0.0044(12) 0.0144(12) 0.0058(13)
C21 0.0422(15) 0.0388(15) 0.0332(15) -0.0016(12) 0.0191(13) 0.0054(12)
C22 0.0328(14) 0.0355(14) 0.0312(14) 0.0001(11) 0.0137(12) 0.0036(11)
C23 0.0470(17) 0.0419(15) 0.0346(15) 0.0059(12) 0.0179(13) 0.0114(13)
C24 0.0522(17) 0.0417(16) 0.0328(15) 0.0004(12) 0.0220(14) 0.0108(13)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2 1.9411(19) . ?
Zn1 O2 1.9411(19) 6_655 ?
Zn1 N1 2.044(2) 6_655 ?
Zn1 N1 2.044(2) . ?
O1 C11 1.228(3) . ?
O2 C11 1.275(3) . ?
O3 C18 1.215(3) . ?
O4 C18 1.311(3) . ?
N1 C5 1.337(3) . ?
N1 C1 1.343(3) . ?
N2 C3 1.381(3) . ?
N2 C8 1.391(3) . ?
N3 C10 1.330(3) . ?
N3 C6 1.337(4) . ?
C1 C2 1.368(3) . ?
C2 C3 1.393(4) . ?
C3 C4 1.382(4) . ?
C4 C5 1.365(4) . ?
C6 C7 1.366(4) . ?
C7 C8 1.392(4) . ?
C8 C9 1.384(4) . ?
C9 C10 1.375(4) . ?
C11 C12 1.500(4) . ?
C12 C17 1.382(3) . ?
C12 C13 1.384(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.388(3) . ?
C15 C16 1.397(4) . ?
C15 C22 1.486(3) . ?
C16 C17 1.378(3) . ?
C18 C19 1.483(4) . ?
C19 C20 1.389(4) . ?
C19 C24 1.391(4) . ?
C20 C21 1.378(4) . ?
C21 C22 1.391(4) . ?
C22 C23 1.395(4) . ?
C23 C24 1.374(4) . ?

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 Zn1 O2 120.16(12) . 6_655 ?
O2 Zn1 N1 116.72(8) . 6_655 ?
O2 Zn1 N1 101.10(8) 6_655 6_655 ?
O2 Zn1 N1 101.10(8) . . ?
O2 Zn1 N1 116.72(8) 6_655 . ?
N1 Zn1 N1 99.87(12) 6_655 . ?
C11 O2 Zn1 111.87(17) . . ?
C5 N1 C1 116.0(2) . . ?
C5 N1 Zn1 117.98(18) . . ?
C1 N1 Zn1 125.98(17) . . ?
C3 N2 C8 127.6(2) . . ?
C10 N3 C6 117.1(2) . . ?
N1 C1 C2 123.2(2) . . ?
C1 C2 C3 120.1(2) . . ?
N2 C3 C4 123.0(2) . . ?
N2 C3 C2 120.2(2) . . ?
C4 C3 C2 116.8(2) . . ?
C5 C4 C3 119.3(2) . . ?
N1 C5 C4 124.6(3) . . ?
N3 C6 C7 123.5(3) . . ?
C6 C7 C8 119.1(3) . . ?
C9 C8 N2 123.3(2) . . ?
C9 C8 C7 117.6(2) . . ?
N2 C8 C7 119.0(3) . . ?
C10 C9 C8 119.1(3) . . ?
N3 C10 C9 123.5(3) . . ?
O1 C11 O2 123.6(2) . . ?
O1 C11 C12 120.2(2) . . ?
O2 C11 C12 116.2(2) . . ?
C17 C12 C13 118.5(2) . . ?
C17 C12 C11 119.1(2) . . ?
C13 C12 C11 122.3(2) . . ?
C14 C13 C12 120.6(2) . . ?
C13 C14 C15 121.0(2) . . ?
C14 C15 C16 118.3(2) . . ?
C14 C15 C22 121.7(2) . . ?
C16 C15 C22 120.0(2) . . ?
C17 C16 C15 120.1(2) . . ?
C16 C17 C12 121.4(2) . . ?
O3 C18 O4 122.9(3) . . ?
O3 C18 C19 121.7(3) . . ?
O4 C18 C19 115.4(2) . . ?
C20 C19 C24 118.8(2) . . ?
C20 C19 C18 118.8(2) . . ?
C24 C19 C18 122.3(2) . . ?
C21 C20 C19 120.8(2) . . ?
C20 C21 C22 120.6(3) . . ?
C21 C22 C23 118.4(2) . . ?
C21 C22 C15 120.8(2) . . ?
C23 C22 C15 120.7(2) . . ?
C24 C23 C22 121.0(3) . . ?
C23 C24 C19 120.4(3) . . ?

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
O4 H4A N3 1.16(3) 1.45(3) 2.606(3) 175(3) 8_625

_diffrn_measured_fraction_theta_max 0.946
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.059