# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_audit_creation_date             10-02-04

_publ_contact_author_address     
;

Institut Le Bel, rue Blaise Pascal, 67000 STRASBOURG, FRANCE

;
_publ_contact_author_phone       ??????????
_publ_contact_author_fax         ??????????
_publ_contact_author_email       HOSSEINI@CHIMIE.U-STRASBG.FR
_publ_contact_letter             
;
;

_publ_requested_category         FM

_publ_section_title              
;
Reversible single-crystal-to-single-crystal guest exchange in a
2-D coordination network based on a zinc porphyrin
;

loop_
_publ_author_name
_publ_author_address
'Emmanuel Deiters'
;
Laboratoire de Chimie de Coordination Organique
UMR CNRS 7140
Universite Louis Pasteur
F-6700 Strasbourg
FRANCE
;
'Veronique Bulach'
;
Laboratoire de Chimie de Coordination Organique
UMR CNRS 7140
Universite Louis Pasteur
F-6700 Strasbourg
FRANCE
;
'Mir Wais Hosseini'
;
Laboratoire de Chimie de Coordination Organique
UMR CNRS 7140
Universite Louis Pasteur
F-6700 Strasbourg
FRANCE
;
_publ_contact_author_name        'M. Hosseini'

data_e177a
_database_code_depnum_ccdc_archive 'CCDC 270779'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.34 H27.36 N6 O0.34 Zn'
_chemical_formula_weight         690.97

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           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   32.9114(13)
_cell_length_b                   32.9114(13)
_cell_length_c                   9.4246(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8840.7(7)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7095
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.63

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192.8
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8259
_exptl_absorpt_correction_T_max  0.9367
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36132
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         27.90
_reflns_number_total             4642
_reflns_number_gt                3816
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1021P)^2^+19.3491P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4642
_refine_ls_number_parameters     235
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0622
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1796
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.154
_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 0.02155(17) Uani 1 2 d S . .
N1 N 0.49871(7) 0.05848(8) 0.5720(2) 0.0232(4) Uani 1 1 d . . .
N2 N 0.53396(8) 0.00058(8) 0.6858(2) 0.0230(4) Uani 1 1 d . . .
C1 C 0.47464(9) 0.07751(9) 0.5082(3) 0.0250(5) Uani 1 1 d . . .
C2 C 0.47691(11) 0.11454(10) 0.5973(3) 0.0317(6) Uani 1 1 d . . .
H2 H 0.4634 0.1336 0.5775 0.038 Uiso 1 1 calc R . .
C3 C 0.50185(11) 0.11682(10) 0.7138(3) 0.0318(6) Uani 1 1 d . . .
H3 H 0.5093 0.1378 0.7914 0.038 Uiso 1 1 calc R . .
C4 C 0.51520(9) 0.08118(9) 0.6982(3) 0.0245(5) Uani 1 1 d . . .
C5 C 0.54045(9) 0.07107(9) 0.7999(3) 0.0246(5) Uani 1 1 d . . .
C6 C 0.54993(9) 0.03412(10) 0.7908(3) 0.0255(5) Uani 1 1 d . . .
C7 C 0.58066(11) 0.02711(11) 0.8854(3) 0.0338(6) Uani 1 1 d . . .
H7 H 0.5959 0.0451 0.9675 0.041 Uiso 1 1 calc R . .
C8 C 0.58364(11) -0.00982(11) 0.8351(3) 0.0347(7) Uani 1 1 d . . .
H8 H 0.6014 -0.0226 0.8748 0.042 Uiso 1 1 calc R . .
C9 C 0.55451(10) -0.02622(10) 0.7091(3) 0.0263(5) Uani 1 1 d . . .
C10 C 0.45000(9) 0.06261(10) 0.3797(3) 0.0259(5) Uani 1 1 d . . .
C11 C 0.55957(10) 0.10374(10) 0.9247(3) 0.0285(6) Uani 1 1 d . . .
C12 C 0.54452(11) 0.08779(12) 1.0615(3) 0.0353(7) Uani 1 1 d . . .
H12 H 0.5225 0.0556 1.0776 0.042 Uiso 1 1 calc R . .
C13 C 0.56168(14) 0.11891(14) 1.1757(4) 0.0472(9) Uani 1 1 d . . .
H13 H 0.5513 0.1080 1.2694 0.057 Uiso 1 1 calc R . .
C14 C 0.59380(16) 0.16559(14) 1.1523(4) 0.0555(10) Uani 1 1 d . . .
H14 H 0.6052 0.1868 1.2300 0.067 Uiso 1 1 calc R . .
C15 C 0.60938(16) 0.18164(14) 1.0174(5) 0.0591(11) Uani 1 1 d . . .
H15 H 0.6317 0.2138 1.0022 0.071 Uiso 1 1 calc R . .
C16 C 0.59253(12) 0.15086(12) 0.9033(4) 0.0416(7) Uani 1 1 d . . .
H16 H 0.6035 0.1620 0.8102 0.050 Uiso 1 1 calc R . .
C17 C 0.42458(10) 0.08756(10) 0.3354(3) 0.0272(6) Uani 1 1 d . . .
C18 C 0.38426(11) 0.07979(11) 0.4050(3) 0.0338(6) Uani 1 1 d . . .
H18 H 0.3718 0.0577 0.4804 0.041 Uiso 1 1 calc R . .
C19 C 0.60705(10) 0.08317(11) 0.4754(3) 0.0356(7) Uani 1 1 d . . .
H19 H 0.5964 0.0948 0.5504 0.043 Uiso 1 1 calc R . .
N3 N 0.57580(8) 0.04459(9) 0.4084(3) 0.0295(5) Uani 1 1 d . . .
C20 C 0.59115(10) 0.02895(11) 0.3030(3) 0.0331(6) Uani 1 1 d . . .
H20 H 0.5692 0.0015 0.2537 0.040 Uiso 1 1 calc R . .
C21 C 0.44082(11) 0.11962(11) 0.2252(3) 0.0353(7) Uani 1 1 d . . .
H21 H 0.4681 0.1257 0.1735 0.042 Uiso 1 1 calc R . .
O1 O 0.6340(7) 0.2549(5) 0.4472(16) 0.063(4) Uani 0.17 1 d PD . .
C22 C 0.6224(11) 0.2120(7) 0.533(2) 0.063(4) Uani 0.17 1 d PD . .

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 0.0226(2) 0.0263(2) 0.0200(2) 0.00125(15) -0.00098(14) 0.01544(18)
N1 0.0226(10) 0.0269(11) 0.0237(11) 0.0012(8) -0.0004(8) 0.0151(9)
N2 0.0241(10) 0.0277(11) 0.0208(10) 0.0003(8) -0.0011(8) 0.0157(9)
C1 0.0264(12) 0.0275(13) 0.0254(13) 0.0023(10) 0.0021(10) 0.0168(11)
C2 0.0372(15) 0.0326(14) 0.0340(15) -0.0028(12) -0.0042(12) 0.0241(13)
C3 0.0364(15) 0.0342(15) 0.0314(14) -0.0070(11) -0.0061(11) 0.0225(13)
C4 0.0244(12) 0.0279(13) 0.0231(12) -0.0001(10) 0.0006(10) 0.0145(11)
C5 0.0252(12) 0.0288(13) 0.0214(12) -0.0011(10) -0.0007(10) 0.0148(11)
C6 0.0254(12) 0.0305(13) 0.0225(12) 0.0007(10) -0.0013(10) 0.0154(11)
C7 0.0402(16) 0.0404(16) 0.0286(14) -0.0059(12) -0.0113(12) 0.0259(14)
C8 0.0398(16) 0.0431(17) 0.0322(15) -0.0054(12) -0.0126(12) 0.0288(14)
C9 0.0288(13) 0.0332(14) 0.0229(13) 0.0030(10) -0.0013(10) 0.0200(12)
C10 0.0278(13) 0.0324(14) 0.0248(12) 0.0034(10) 0.0002(10) 0.0204(11)
C11 0.0300(13) 0.0324(14) 0.0283(14) -0.0043(11) -0.0063(11) 0.0196(12)
C12 0.0408(16) 0.0433(17) 0.0279(14) -0.0029(12) -0.0028(12) 0.0256(14)
C13 0.059(2) 0.068(2) 0.0285(16) -0.0136(15) -0.0087(15) 0.042(2)
C14 0.072(3) 0.060(2) 0.045(2) -0.0280(18) -0.0235(19) 0.040(2)
C15 0.067(3) 0.0378(19) 0.066(3) -0.0179(18) -0.026(2) 0.0215(18)
C16 0.0465(18) 0.0376(17) 0.0369(17) -0.0039(13) -0.0098(14) 0.0182(14)
C17 0.0331(14) 0.0316(14) 0.0243(13) -0.0020(10) -0.0058(10) 0.0219(12)
C18 0.0376(15) 0.0435(16) 0.0291(14) 0.0088(12) 0.0027(12) 0.0269(14)
C19 0.0280(14) 0.0396(16) 0.0350(16) -0.0027(12) 0.0082(12) 0.0139(13)
N3 0.0234(11) 0.0358(13) 0.0278(12) 0.0042(10) 0.0023(9) 0.0137(10)
C20 0.0251(13) 0.0376(15) 0.0286(14) -0.0028(12) 0.0006(11) 0.0097(12)
C21 0.0356(15) 0.0449(17) 0.0342(15) 0.0082(13) 0.0040(12) 0.0267(14)
O1 0.097(11) 0.041(7) 0.033(6) 0.012(5) 0.006(7) 0.020(7)
C22 0.097(11) 0.041(7) 0.033(6) 0.012(5) 0.006(7) 0.020(7)

_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 N1 2.061(2) . ?
Zn1 N1 2.061(2) 10_656 ?
Zn1 N2 2.072(2) 10_656 ?
Zn1 N2 2.072(2) . ?
Zn1 N3 2.337(2) 10_656 ?
Zn1 N3 2.337(2) . ?
N1 C4 1.365(3) . ?
N1 C1 1.370(3) . ?
N2 C9 1.371(3) . ?
N2 C6 1.376(3) . ?
C1 C10 1.402(4) . ?
C1 C2 1.451(4) . ?
C2 C3 1.350(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.451(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(4) . ?
C5 C6 1.401(4) . ?
C5 C11 1.503(4) . ?
C6 C7 1.451(4) . ?
C7 C8 1.353(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.451(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.406(4) 10_656 ?
C10 C9 1.407(4) 10_656 ?
C10 C17 1.495(3) . ?
C11 C12 1.387(4) . ?
C11 C16 1.393(4) . ?
C12 C13 1.396(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.384(4) . ?
C17 C18 1.385(4) . ?
C18 C20 1.386(4) 17 ?
C18 H18 0.9500 . ?
C19 N3 1.328(4) . ?
C19 C21 1.390(4) 18_545 ?
C19 H19 0.9500 . ?
N3 C20 1.329(4) . ?
C20 C18 1.386(4) 18_545 ?
C20 H20 0.9500 . ?
C21 C19 1.390(4) 17 ?
C21 H21 0.9500 . ?
O1 C22 1.502(16) . ?

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 Zn1 N1 180.0 . 10_656 ?
N1 Zn1 N2 91.36(8) . 10_656 ?
N1 Zn1 N2 88.64(8) 10_656 10_656 ?
N1 Zn1 N2 88.64(8) . . ?
N1 Zn1 N2 91.36(8) 10_656 . ?
N2 Zn1 N2 180.0 10_656 . ?
N1 Zn1 N3 87.18(9) . 10_656 ?
N1 Zn1 N3 92.82(9) 10_656 10_656 ?
N2 Zn1 N3 84.55(8) 10_656 10_656 ?
N2 Zn1 N3 95.45(8) . 10_656 ?
N1 Zn1 N3 92.82(9) . . ?
N1 Zn1 N3 87.18(9) 10_656 . ?
N2 Zn1 N3 95.45(8) 10_656 . ?
N2 Zn1 N3 84.55(8) . . ?
N3 Zn1 N3 180.0 10_656 . ?
C4 N1 C1 107.1(2) . . ?
C4 N1 Zn1 127.57(17) . . ?
C1 N1 Zn1 124.69(18) . . ?
C9 N2 C6 106.7(2) . . ?
C9 N2 Zn1 124.50(17) . . ?
C6 N2 Zn1 127.08(17) . . ?
N1 C1 C10 125.8(2) . . ?
N1 C1 C2 109.3(2) . . ?
C10 C1 C2 124.8(2) . . ?
C3 C2 C1 107.0(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 107.1(2) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 125.6(2) . . ?
N1 C4 C3 109.4(2) . . ?
C5 C4 C3 125.0(2) . . ?
C6 C5 C4 125.1(2) . . ?
C6 C5 C11 118.2(2) . . ?
C4 C5 C11 116.6(2) . . ?
N2 C6 C5 125.4(2) . . ?
N2 C6 C7 109.4(2) . . ?
C5 C6 C7 125.2(3) . . ?
C8 C7 C6 107.3(3) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 106.9(2) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C10 125.2(2) . 10_656 ?
N2 C9 C8 109.8(2) . . ?
C10 C9 C8 125.0(2) 10_656 . ?
C1 C10 C9 127.4(2) . 10_656 ?
C1 C10 C17 115.7(2) . . ?
C9 C10 C17 116.9(2) 10_656 . ?
C12 C11 C16 119.2(3) . . ?
C12 C11 C5 121.0(3) . . ?
C16 C11 C5 119.8(3) . . ?
C11 C12 C13 120.1(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C11 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C21 C17 C18 117.8(2) . . ?
C21 C17 C10 121.3(3) . . ?
C18 C17 C10 120.9(2) . . ?
C17 C18 C20 119.4(3) . 17 ?
C17 C18 H18 120.3 . . ?
C20 C18 H18 120.3 17 . ?
N3 C19 C21 123.5(3) . 18_545 ?
N3 C19 H19 118.3 . . ?
C21 C19 H19 118.3 18_545 . ?
C19 N3 C20 117.6(2) . . ?
C19 N3 Zn1 119.88(19) . . ?
C20 N3 Zn1 121.7(2) . . ?
N3 C20 C18 123.0(3) . 18_545 ?
N3 C20 H20 118.5 . . ?
C18 C20 H20 118.5 18_545 . ?
C17 C21 C19 118.8(3) . 17 ?
C17 C21 H21 120.6 . . ?
C19 C21 H21 120.6 17 . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.520
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.132

data_e250a
_database_code_depnum_ccdc_archive 'CCDC 270780'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42.68 H28.04 N6 O0.34 Zn'
_chemical_formula_weight         695.74

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           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.0866(4)
_cell_length_b                   33.0866(4)
_cell_length_c                   9.4360(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8945.9(2)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8340
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      27.39

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3211.2
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8822
_exptl_absorpt_correction_T_max  0.9625
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35638
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4560
_reflns_number_gt                3504
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0500P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4560
_refine_ls_number_parameters     235
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.2469
_refine_ls_wR_factor_gt          0.2286
_refine_ls_goodness_of_fit_ref   1.311
_refine_ls_restrained_S_all      1.315
_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 0.0000 0.0212(2) Uani 1 2 d S . .
N1 N 0.53422(10) 0.00048(10) 0.1845(3) 0.0220(6) Uani 1 1 d . . .
N2 N 0.49822(10) 0.05792(10) 0.0725(3) 0.0223(6) Uani 1 1 d . . .
C1 C 0.55440(13) -0.02648(13) 0.2074(4) 0.0260(7) Uani 1 1 d . . .
C2 C 0.58319(14) -0.01037(14) 0.3336(4) 0.0341(9) Uani 1 1 d . . .
H2 H 0.6005 -0.0234 0.3735 0.041 Uiso 1 1 calc R . .
C3 C 0.58073(14) 0.02658(14) 0.3837(4) 0.0327(8) Uani 1 1 d . . .
H3 H 0.5963 0.0447 0.4649 0.039 Uiso 1 1 calc R . .
C4 C 0.54990(12) 0.03332(12) 0.2902(3) 0.0239(7) Uani 1 1 d . . .
C5 C 0.54005(11) 0.06985(12) 0.3005(3) 0.0225(7) Uani 1 1 d . . .
C6 C 0.51490(12) 0.08015(12) 0.2005(3) 0.0234(7) Uani 1 1 d . . .
C7 C 0.50165(13) 0.11576(14) 0.2167(4) 0.0307(8) Uani 1 1 d . . .
H7 H 0.5092 0.1367 0.2941 0.037 Uiso 1 1 calc R . .
C8 C 0.47646(14) 0.11336(13) 0.1006(4) 0.0312(8) Uani 1 1 d . . .
H8 H 0.4627 0.1321 0.0817 0.037 Uiso 1 1 calc R . .
C9 C 0.47441(12) 0.07703(12) 0.0107(3) 0.0232(7) Uani 1 1 d . . .
C10 C 0.55016(12) -0.06258(12) 0.1173(4) 0.0255(7) Uani 1 1 d . . .
C11 C 0.55895(13) 0.10178(13) 0.4271(4) 0.0273(8) Uani 1 1 d . . .
C12 C 0.59226(16) 0.14816(15) 0.4058(5) 0.0420(10) Uani 1 1 d . . .
H12 H 0.6035 0.1595 0.3132 0.050 Uiso 1 1 calc R . .
C13 C 0.6093(2) 0.17849(17) 0.5241(6) 0.0609(14) Uani 1 1 d . . .
H13 H 0.6323 0.2103 0.5108 0.073 Uiso 1 1 calc R . .
C14 C 0.59299(19) 0.16226(17) 0.6573(5) 0.0535(13) Uani 1 1 d . . .
H14 H 0.6046 0.1830 0.7359 0.064 Uiso 1 1 calc R . .
C15 C 0.55964(17) 0.11596(17) 0.6788(4) 0.0452(11) Uani 1 1 d . . .
H15 H 0.5481 0.1049 0.7714 0.054 Uiso 1 1 calc R . .
C16 C 0.54287(14) 0.08528(15) 0.5621(4) 0.0342(9) Uani 1 1 d . . .
H16 H 0.5205 0.0533 0.5762 0.041 Uiso 1 1 calc R . .
C17 C 0.57533(13) -0.08766(12) 0.1625(3) 0.0260(7) Uani 1 1 d . . .
C18 C 0.61539(14) -0.08020(14) 0.0926(4) 0.0321(8) Uani 1 1 d . . .
H18 H 0.6276 -0.0587 0.0163 0.039 Uiso 1 1 calc R . .
C19 C 0.59132(12) 0.02913(14) -0.1982(4) 0.0316(8) Uani 1 1 d . . .
H19 H 0.5694 0.0018 -0.2472 0.038 Uiso 1 1 calc R . .
N3 N 0.57626(10) 0.04435(11) -0.0931(3) 0.0272(7) Uani 1 1 d . . .
C20 C 0.60760(13) 0.08292(13) -0.0265(4) 0.0331(9) Uani 1 1 d . . .
H20 H 0.5971 0.0944 0.0488 0.040 Uiso 1 1 calc R . .
C21 C 0.55939(14) -0.11922(14) 0.2726(4) 0.0342(9) Uani 1 1 d . . .
H21 H 0.5323 -0.1253 0.3241 0.041 Uiso 1 1 calc R . .
C23 C 0.5969(8) 0.1940(8) 0.035(3) 0.042(6) Uiso 0.17 1 d PD . .
O1 O 0.6420(7) 0.2619(7) 0.199(2) 0.057(5) Uiso 0.17 1 d PD . .
C22 C 0.6399(11) 0.2378(11) 0.059(3) 0.092(13) Uiso 0.17 1 d PD . .

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 0.0219(3) 0.0248(3) 0.0222(3) 0.0004(2) -0.00180(19) 0.0156(2)
N1 0.0232(14) 0.0248(14) 0.0218(13) 0.0007(11) -0.0026(11) 0.0149(12)
N2 0.0198(14) 0.0248(15) 0.0257(14) 0.0027(11) 0.0010(11) 0.0137(12)
C1 0.0261(18) 0.0312(19) 0.0278(18) 0.0009(14) -0.0011(14) 0.0198(16)
C2 0.041(2) 0.043(2) 0.0314(19) -0.0042(16) -0.0113(16) 0.0311(19)
C3 0.035(2) 0.038(2) 0.0310(19) -0.0073(16) -0.0132(16) 0.0225(18)
C4 0.0230(16) 0.0277(18) 0.0237(16) 0.0015(13) -0.0001(13) 0.0146(14)
C5 0.0205(16) 0.0260(17) 0.0218(15) -0.0016(13) -0.0007(12) 0.0123(14)
C6 0.0222(16) 0.0247(17) 0.0238(16) 0.0008(13) 0.0009(13) 0.0121(14)
C7 0.035(2) 0.034(2) 0.0311(18) -0.0073(15) -0.0066(15) 0.0234(17)
C8 0.036(2) 0.0311(19) 0.037(2) -0.0023(16) -0.0036(16) 0.0247(17)
C9 0.0245(17) 0.0237(17) 0.0264(16) 0.0008(13) 0.0007(13) 0.0158(14)
C10 0.0267(17) 0.0286(18) 0.0292(17) 0.0039(14) 0.0019(14) 0.0197(15)
C11 0.0269(18) 0.0294(18) 0.0308(18) -0.0043(14) -0.0061(14) 0.0180(16)
C12 0.043(2) 0.034(2) 0.041(2) -0.0057(18) -0.0073(19) 0.0136(19)
C13 0.068(3) 0.032(2) 0.069(3) -0.014(2) -0.023(3) 0.014(2)
C14 0.070(3) 0.052(3) 0.046(3) -0.025(2) -0.020(2) 0.036(3)
C15 0.056(3) 0.061(3) 0.030(2) -0.0109(19) -0.0063(19) 0.039(3)
C16 0.037(2) 0.038(2) 0.0321(19) -0.0038(16) -0.0025(16) 0.0220(18)
C17 0.0310(18) 0.0274(18) 0.0258(17) -0.0018(14) -0.0059(14) 0.0193(16)
C18 0.037(2) 0.039(2) 0.0305(18) 0.0087(16) 0.0025(15) 0.0264(18)
C19 0.0201(17) 0.034(2) 0.0330(19) -0.0017(15) 0.0019(14) 0.0073(15)
N3 0.0197(15) 0.0320(17) 0.0288(15) 0.0031(12) 0.0020(11) 0.0120(13)
C20 0.0253(18) 0.032(2) 0.037(2) -0.0020(16) 0.0076(15) 0.0111(16)
C21 0.035(2) 0.042(2) 0.0347(19) 0.0085(17) 0.0038(16) 0.0259(19)

_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 N2 2.063(3) 10_655 ?
Zn1 N2 2.063(3) . ?
Zn1 N1 2.072(3) . ?
Zn1 N1 2.072(3) 10_655 ?
Zn1 N3 2.364(3) 10_655 ?
Zn1 N3 2.364(3) . ?
N1 C4 1.372(4) . ?
N1 C1 1.373(4) . ?
N2 C9 1.364(4) . ?
N2 C6 1.377(4) . ?
C1 C10 1.415(5) . ?
C1 C2 1.449(5) . ?
C2 C3 1.351(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.447(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(5) . ?
C5 C6 1.408(5) . ?
C5 C11 1.508(5) . ?
C6 C7 1.456(5) . ?
C7 C8 1.355(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(5) 10_655 ?
C10 C9 1.400(5) 10_655 ?
C10 C17 1.502(4) . ?
C11 C16 1.383(5) . ?
C11 C12 1.385(6) . ?
C12 C13 1.416(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.410(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.377(5) . ?
C17 C18 1.388(5) . ?
C18 C19 1.389(5) 5_545 ?
C18 H18 0.9500 . ?
C19 N3 1.318(5) . ?
C19 C18 1.390(5) 9_654 ?
C19 H19 0.9500 . ?
N3 C20 1.333(5) . ?
C20 C21 1.389(5) 9_654 ?
C20 H20 0.9500 . ?
C21 C20 1.389(5) 5_545 ?
C21 H21 0.9500 . ?
C23 C22 1.454(19) . ?
O1 C22 1.526(19) . ?

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
N2 Zn1 N2 180.00(15) 10_655 . ?
N2 Zn1 N1 90.95(11) 10_655 . ?
N2 Zn1 N1 89.05(11) . . ?
N2 Zn1 N1 89.05(11) 10_655 10_655 ?
N2 Zn1 N1 90.95(11) . 10_655 ?
N1 Zn1 N1 180.0 . 10_655 ?
N2 Zn1 N3 93.67(11) 10_655 10_655 ?
N2 Zn1 N3 86.33(11) . 10_655 ?
N1 Zn1 N3 95.85(11) . 10_655 ?
N1 Zn1 N3 84.15(11) 10_655 10_655 ?
N2 Zn1 N3 86.33(11) 10_655 . ?
N2 Zn1 N3 93.67(11) . . ?
N1 Zn1 N3 84.15(11) . . ?
N1 Zn1 N3 95.85(11) 10_655 . ?
N3 Zn1 N3 179.997(1) 10_655 . ?
C4 N1 C1 106.6(3) . . ?
C4 N1 Zn1 127.3(2) . . ?
C1 N1 Zn1 124.7(2) . . ?
C9 N2 C6 107.3(3) . . ?
C9 N2 Zn1 125.5(2) . . ?
C6 N2 Zn1 126.6(2) . . ?
N1 C1 C10 125.4(3) . . ?
N1 C1 C2 109.5(3) . . ?
C10 C1 C2 125.0(3) . . ?
C3 C2 C1 107.1(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.0(3) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.0(3) . . ?
N1 C4 C3 109.7(3) . . ?
C5 C4 C3 125.1(3) . . ?
C4 C5 C6 125.6(3) . . ?
C4 C5 C11 117.7(3) . . ?
C6 C5 C11 116.7(3) . . ?
N2 C6 C5 125.9(3) . . ?
N2 C6 C7 108.8(3) . . ?
C5 C6 C7 125.4(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 107.2(3) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C10 125.6(3) . 10_655 ?
N2 C9 C8 109.7(3) . . ?
C10 C9 C8 124.6(3) 10_655 . ?
C9 C10 C1 127.0(3) 10_655 . ?
C9 C10 C17 116.4(3) 10_655 . ?
C1 C10 C17 116.6(3) . . ?
C16 C11 C12 120.5(4) . . ?
C16 C11 C5 120.7(3) . . ?
C12 C11 C5 118.9(3) . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 120.5(5) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C13 C14 C15 120.6(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C14 C15 C16 119.5(4) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 120.0(4) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C21 C17 C18 117.6(3) . . ?
C21 C17 C10 121.7(3) . . ?
C18 C17 C10 120.7(3) . . ?
C17 C18 C19 119.5(3) . 5_545 ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 5_545 . ?
N3 C19 C18 123.0(4) . 9_654 ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 9_654 . ?
C19 N3 C20 117.3(3) . . ?
C19 N3 Zn1 122.2(2) . . ?
C20 N3 Zn1 119.8(2) . . ?
N3 C20 C21 123.8(3) . 9_654 ?
N3 C20 H20 118.1 . . ?
C21 C20 H20 118.1 9_654 . ?
C17 C21 C20 118.7(4) . 5_545 ?
C17 C21 H21 120.6 . . ?
C20 C21 H21 120.6 5_545 . ?
C23 C22 O1 115.1(19) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.924
_refine_diff_density_rms         0.147

data_e254a
_database_code_depnum_ccdc_archive 'CCDC 270781'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H26 N6 Zn'
_chemical_formula_weight         680.06

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.0734(5)
_cell_length_b                   33.0734(5)
_cell_length_c                   9.2921(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8802.4(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8595
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.46

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3150
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8790
_exptl_absorpt_correction_T_max  0.9613
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42131
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.49
_reflns_number_total             4478
_reflns_number_gt                3557
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+8.0130P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4478
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0916
_refine_ls_wR_factor_gt          0.0843
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.0000 0.0000 0.02118(9) Uani 1 2 d S . .
N1 N 0.53443(5) 0.00112(5) 0.18811(14) 0.0223(3) Uani 1 1 d . . .
N2 N 0.49868(5) 0.05828(5) 0.07218(14) 0.0217(3) Uani 1 1 d . . .
C1 C 0.55507(6) -0.02547(6) 0.21164(18) 0.0253(3) Uani 1 1 d . . .
C2 C 0.58403(7) -0.00884(7) 0.33905(19) 0.0335(4) Uani 1 1 d . . .
H2 H 0.6017 -0.0215 0.3795 0.040 Uiso 1 1 calc R . .
C3 C 0.58122(6) 0.02795(6) 0.38969(19) 0.0324(4) Uani 1 1 d . . .
H3 H 0.5965 0.0461 0.4723 0.039 Uiso 1 1 calc R . .
C4 C 0.55034(6) 0.03451(6) 0.29388(17) 0.0245(3) Uani 1 1 d . . .
C5 C 0.54081(6) 0.07159(6) 0.30285(17) 0.0236(3) Uani 1 1 d . . .
C6 C 0.51559(6) 0.08139(6) 0.20018(18) 0.0240(3) Uani 1 1 d . . .
C7 C 0.50210(6) 0.11662(6) 0.2157(2) 0.0310(4) Uani 1 1 d . . .
H7 H 0.5096 0.1377 0.2940 0.037 Uiso 1 1 calc R . .
C8 C 0.47691(6) 0.11397(6) 0.0982(2) 0.0308(4) Uani 1 1 d . . .
H8 H 0.4634 0.1328 0.0780 0.037 Uiso 1 1 calc R . .
C9 C 0.47440(6) 0.07694(6) 0.00851(18) 0.0238(3) Uani 1 1 d . . .
C10 C 0.55048(6) -0.06177(6) 0.12196(18) 0.0246(3) Uani 1 1 d . . .
C11 C 0.55990(6) 0.10397(6) 0.42929(18) 0.0272(4) Uani 1 1 d . . .
C12 C 0.59299(7) 0.15097(7) 0.4089(2) 0.0393(5) Uani 1 1 d . . .
H12 H 0.6040 0.1622 0.3147 0.047 Uiso 1 1 calc R . .
C13 C 0.60992(9) 0.18140(8) 0.5253(3) 0.0526(6) Uani 1 1 d . . .
H13 H 0.6324 0.2133 0.5103 0.063 Uiso 1 1 calc R . .
C14 C 0.59407(9) 0.16532(8) 0.6627(2) 0.0511(6) Uani 1 1 d . . .
H14 H 0.6056 0.1862 0.7420 0.061 Uiso 1 1 calc R . .
C15 C 0.56151(8) 0.11894(8) 0.6845(2) 0.0436(5) Uani 1 1 d . . .
H15 H 0.5505 0.1079 0.7790 0.052 Uiso 1 1 calc R . .
C16 C 0.54471(7) 0.08828(7) 0.56817(19) 0.0343(4) Uani 1 1 d . . .
H16 H 0.5226 0.0563 0.5841 0.041 Uiso 1 1 calc R . .
C17 C 0.57613(6) -0.08647(6) 0.16617(18) 0.0264(4) Uani 1 1 d . . .
C18 C 0.61662(6) -0.07821(7) 0.0961(2) 0.0326(4) Uani 1 1 d . . .
H18 H 0.6292 -0.0558 0.0209 0.039 Uiso 1 1 calc R . .
C19 C 0.59199(6) 0.02815(7) -0.19704(19) 0.0326(4) Uani 1 1 d . . .
H19 H 0.5704 0.0005 -0.2463 0.039 Uiso 1 1 calc R . .
N3 N 0.57612(5) 0.04416(5) -0.09219(16) 0.0289(3) Uani 1 1 d . . .
C20 C 0.60728(6) 0.08310(7) -0.0244(2) 0.0348(4) Uani 1 1 d . . .
H20 H 0.5965 0.0949 0.0504 0.042 Uiso 1 1 calc R . .
C21 C 0.55965(7) -0.11932(7) 0.2758(2) 0.0348(4) Uani 1 1 d . . .
H21 H 0.5323 -0.1258 0.3275 0.042 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 0.02204(15) 0.02564(15) 0.02076(14) -0.00044(10) -0.00208(10) 0.01559(12)
N1 0.0214(7) 0.0264(7) 0.0225(7) 0.0006(5) -0.0014(5) 0.0145(6)
N2 0.0205(7) 0.0249(7) 0.0226(7) 0.0011(5) -0.0005(5) 0.0135(6)
C1 0.0267(8) 0.0310(9) 0.0240(8) 0.0015(7) -0.0008(7) 0.0189(7)
C2 0.0387(10) 0.0432(11) 0.0309(10) -0.0044(8) -0.0124(8) 0.0295(9)
C3 0.0360(10) 0.0382(10) 0.0293(9) -0.0057(8) -0.0109(8) 0.0233(8)
C4 0.0239(8) 0.0288(8) 0.0225(8) -0.0001(7) -0.0011(6) 0.0143(7)
C5 0.0220(8) 0.0265(8) 0.0229(8) -0.0012(7) -0.0005(6) 0.0126(7)
C6 0.0224(8) 0.0256(8) 0.0258(8) -0.0002(7) 0.0016(6) 0.0133(7)
C7 0.0358(10) 0.0316(9) 0.0326(10) -0.0056(8) -0.0049(8) 0.0221(8)
C8 0.0362(10) 0.0321(9) 0.0334(10) -0.0039(8) -0.0044(8) 0.0241(8)
C9 0.0243(8) 0.0266(8) 0.0252(8) 0.0019(7) 0.0006(6) 0.0161(7)
C10 0.0257(8) 0.0289(9) 0.0257(8) 0.0028(7) -0.0004(7) 0.0186(7)
C11 0.0278(9) 0.0315(9) 0.0277(9) -0.0039(7) -0.0054(7) 0.0191(8)
C12 0.0432(11) 0.0347(10) 0.0358(11) -0.0020(8) -0.0051(9) 0.0162(9)
C13 0.0579(14) 0.0348(11) 0.0557(14) -0.0132(10) -0.0162(12) 0.0163(10)
C14 0.0624(14) 0.0535(14) 0.0431(13) -0.0236(11) -0.0202(11) 0.0333(12)
C15 0.0508(13) 0.0609(14) 0.0286(10) -0.0093(9) -0.0055(9) 0.0349(11)
C16 0.0373(10) 0.0392(10) 0.0299(10) -0.0039(8) -0.0019(8) 0.0218(9)
C17 0.0316(9) 0.0307(9) 0.0249(8) -0.0028(7) -0.0055(7) 0.0216(8)
C18 0.0372(10) 0.0409(10) 0.0287(9) 0.0079(8) 0.0027(8) 0.0263(9)
C19 0.0237(9) 0.0360(10) 0.0288(9) -0.0033(8) 0.0011(7) 0.0079(8)
N3 0.0220(7) 0.0339(8) 0.0288(8) 0.0025(6) 0.0021(6) 0.0126(6)
C20 0.0277(9) 0.0370(10) 0.0355(10) -0.0033(8) 0.0076(8) 0.0130(8)
C21 0.0345(10) 0.0439(11) 0.0355(10) 0.0076(8) 0.0042(8) 0.0266(9)

_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 N2 2.0618(13) 10_655 ?
Zn1 N2 2.0619(13) . ?
Zn1 N1 2.0762(13) 10_655 ?
Zn1 N1 2.0762(13) . ?
Zn1 N3 2.3512(14) 10_655 ?
Zn1 N3 2.3512(14) . ?
N1 C4 1.371(2) . ?
N1 C1 1.374(2) . ?
N2 C9 1.368(2) . ?
N2 C6 1.373(2) . ?
C1 C10 1.406(2) . ?
C1 C2 1.447(2) . ?
C2 C3 1.351(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.451(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.413(2) . ?
C5 C6 1.408(2) . ?
C5 C11 1.500(2) . ?
C6 C7 1.448(2) . ?
C7 C8 1.350(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.449(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.409(2) 10_655 ?
C10 C9 1.409(2) 10_655 ?
C10 C17 1.499(2) . ?
C11 C16 1.388(2) . ?
C11 C12 1.396(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.387(2) . ?
C17 C18 1.388(2) . ?
C18 C19 1.384(2) 5_545 ?
C18 H18 0.9500 . ?
C19 N3 1.335(2) . ?
C19 C18 1.385(2) 9_654 ?
C19 H19 0.9500 . ?
N3 C20 1.338(2) . ?
C20 C21 1.383(2) 9_654 ?
C20 H20 0.9500 . ?
C21 C20 1.383(2) 5_545 ?
C21 H21 0.9500 . ?

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
N2 Zn1 N2 180.00(7) 10_655 . ?
N2 Zn1 N1 88.70(5) 10_655 10_655 ?
N2 Zn1 N1 91.31(5) . 10_655 ?
N2 Zn1 N1 91.31(5) 10_655 . ?
N2 Zn1 N1 88.69(5) . . ?
N1 Zn1 N1 180.0 10_655 . ?
N2 Zn1 N3 93.12(5) 10_655 10_655 ?
N2 Zn1 N3 86.88(5) . 10_655 ?
N1 Zn1 N3 83.59(5) 10_655 10_655 ?
N1 Zn1 N3 96.41(5) . 10_655 ?
N2 Zn1 N3 86.88(5) 10_655 . ?
N2 Zn1 N3 93.12(5) . . ?
N1 Zn1 N3 96.41(5) 10_655 . ?
N1 Zn1 N3 83.59(5) . . ?
N3 Zn1 N3 180.00(5) 10_655 . ?
C4 N1 C1 106.73(13) . . ?
C4 N1 Zn1 127.15(11) . . ?
C1 N1 Zn1 124.48(11) . . ?
C9 N2 C6 106.93(13) . . ?
C9 N2 Zn1 124.94(11) . . ?
C6 N2 Zn1 127.53(10) . . ?
N1 C1 C10 125.19(15) . . ?
N1 C1 C2 109.47(15) . . ?
C10 C1 C2 125.27(15) . . ?
C3 C2 C1 107.25(15) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 106.97(15) . . ?
C2 C3 H3 126.5 . . ?
C4 C3 H3 126.5 . . ?
N1 C4 C5 125.36(14) . . ?
N1 C4 C3 109.56(14) . . ?
C5 C4 C3 124.94(15) . . ?
C6 C5 C4 125.09(15) . . ?
C6 C5 C11 116.93(14) . . ?
C4 C5 C11 117.96(14) . . ?
N2 C6 C5 125.62(15) . . ?
N2 C6 C7 109.31(14) . . ?
C5 C6 C7 125.04(15) . . ?
C8 C7 C6 107.20(16) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
C7 C8 C9 107.02(15) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C10 125.56(15) . 10_655 ?
N2 C9 C8 109.52(14) . . ?
C10 C9 C8 124.89(15) 10_655 . ?
C1 C10 C9 127.47(15) . 10_655 ?
C1 C10 C17 117.00(14) . . ?
C9 C10 C17 115.50(14) 10_655 . ?
C16 C11 C12 118.57(17) . . ?
C16 C11 C5 121.14(16) . . ?
C12 C11 C5 120.28(16) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.0(2) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C11 C16 C15 120.76(19) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C21 C17 C18 117.49(15) . . ?
C21 C17 C10 121.34(15) . . ?
C18 C17 C10 121.15(15) . . ?
C19 C18 C17 119.65(17) 5_545 . ?
C19 C18 H18 120.2 5_545 . ?
C17 C18 H18 120.2 . . ?
N3 C19 C18 122.94(17) . 9_654 ?
N3 C19 H19 118.5 . . ?
C18 C19 H19 118.5 9_654 . ?
C19 N3 C20 117.32(15) . . ?
C19 N3 Zn1 122.05(12) . . ?
C20 N3 Zn1 119.77(12) . . ?
N3 C20 C21 123.41(17) . 9_654 ?
N3 C20 H20 118.3 . . ?
C21 C20 H20 118.3 9_654 . ?
C20 C21 C17 119.19(17) 5_545 . ?
C20 C21 H21 120.4 5_545 . ?
C17 C21 H21 120.4 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.055

data_e259a
_database_code_depnum_ccdc_archive 'CCDC 270782'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H30 N6 Zn'
_chemical_formula_weight         706.10

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.0583(7)
_cell_length_b                   33.0583(7)
_cell_length_c                   9.3302(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8830.4(5)
_cell_formula_units_Z            9
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3163
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      21.57

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3258
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9072
_exptl_absorpt_correction_T_max  0.9869
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36148
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4499
_reflns_number_gt                2814
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0563P)^2^+2.4921P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4499
_refine_ls_number_parameters     241
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1208
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 1.0000 0.5000 0.02016(14) Uani 1 2 d S . .
N1 N 0.44059(7) 0.94169(7) 0.4274(2) 0.0210(5) Uani 1 1 d . . .
N2 N 0.53356(7) 0.99896(7) 0.3142(2) 0.0195(5) Uani 1 1 d . . .
C1 C 0.39743(9) 0.92315(9) 0.4902(3) 0.0224(6) Uani 1 1 d . . .
C2 C 0.36310(10) 0.88592(10) 0.4004(3) 0.0296(7) Uani 1 1 d . . .
H2 H 0.3307 0.8669 0.4201 0.036 Uiso 1 1 calc R . .
C3 C 0.38578(10) 0.88340(10) 0.2840(3) 0.0302(7) Uani 1 1 d . . .
H3 H 0.3723 0.8624 0.2059 0.036 Uiso 1 1 calc R . .
C4 C 0.43447(9) 0.91856(9) 0.2997(3) 0.0227(6) Uani 1 1 d . . .
C5 C 0.46952(9) 0.92865(9) 0.1982(3) 0.0221(6) Uani 1 1 d . . .
C6 C 0.51630(9) 0.96561(9) 0.2080(3) 0.0230(6) Uani 1 1 d . . .
C7 C 0.55382(10) 0.97218(10) 0.1131(3) 0.0309(7) Uani 1 1 d . . .
H7 H 0.5511 0.9542 0.0305 0.037 Uiso 1 1 calc R . .
C8 C 0.59331(10) 1.00875(11) 0.1646(3) 0.0314(7) Uani 1 1 d . . .
H8 H 0.6237 1.0213 0.1248 0.038 Uiso 1 1 calc R . .
C9 C 0.58112(9) 1.02553(9) 0.2913(3) 0.0220(6) Uani 1 1 d . . .
C10 C 0.61231(9) 1.06138(9) 0.3798(3) 0.0231(6) Uani 1 1 d . . .
C11 C 0.45636(9) 0.89720(10) 0.0702(3) 0.0251(6) Uani 1 1 d . . .
C12 C 0.45712(10) 0.91409(11) -0.0665(3) 0.0307(7) Uani 1 1 d . . .
H12 H 0.4668 0.9462 -0.0790 0.037 Uiso 1 1 calc R . .
C13 C 0.44392(11) 0.88486(12) -0.1857(3) 0.0396(8) Uani 1 1 d . . .
H13 H 0.4443 0.8969 -0.2784 0.048 Uiso 1 1 calc R . .
C14 C 0.43035(12) 0.83839(12) -0.1682(4) 0.0472(9) Uani 1 1 d . . .
H14 H 0.4213 0.8183 -0.2491 0.057 Uiso 1 1 calc R . .
C15 C 0.42994(12) 0.82103(12) -0.0336(4) 0.0490(9) Uani 1 1 d . . .
H15 H 0.4209 0.7890 -0.0221 0.059 Uiso 1 1 calc R . .
C16 C 0.44277(11) 0.85015(11) 0.0855(3) 0.0373(8) Uani 1 1 d . . .
H16 H 0.4423 0.8379 0.1780 0.045 Uiso 1 1 calc R . .
C17 C 0.66285(9) 1.08664(9) 0.3364(3) 0.0245(6) Uani 1 1 d . . .
C18 C 0.67911(10) 1.11914(11) 0.2259(3) 0.0331(7) Uani 1 1 d . . .
H18 H 0.6581 1.1255 0.1742 0.040 Uiso 1 1 calc R . .
C19 C 0.47542(11) 1.08280(11) 0.4748(3) 0.0339(7) Uani 1 1 d . . .
H19 H 0.4977 1.0944 0.5503 0.041 Uiso 1 1 calc R . .
N3 N 0.46791(8) 1.04406(8) 0.4069(2) 0.0275(6) Uani 1 1 d . . .
C20 C 0.43658(11) 1.02830(10) 0.3027(3) 0.0312(7) Uani 1 1 d . . .
H20 H 0.4307 1.0007 0.2538 0.037 Uiso 1 1 calc R . .
C21 C 0.69508(9) 1.07854(10) 0.4055(3) 0.0304(7) Uani 1 1 d . . .
H21 H 0.6855 1.0563 0.4808 0.036 Uiso 1 1 calc R . .
C22 C 0.3817(2) 0.7039(2) 0.1475(9) 0.0497(19) Uani 0.50 1 d P . .
C23 C 0.3387(3) 0.7125(3) 0.6824(11) 0.070(3) Uani 0.50 1 d P . .

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 0.0158(2) 0.0245(3) 0.0194(2) -0.0001(2) 0.00158(19) 0.0096(2)
N1 0.0174(11) 0.0259(12) 0.0205(12) -0.0012(10) 0.0015(9) 0.0116(10)
N2 0.0187(12) 0.0233(12) 0.0181(11) 0.0015(9) 0.0017(9) 0.0116(10)
C1 0.0180(14) 0.0243(14) 0.0249(14) 0.0020(12) 0.0005(11) 0.0105(12)
C2 0.0186(15) 0.0308(16) 0.0330(17) -0.0023(13) 0.0000(13) 0.0075(13)
C3 0.0233(15) 0.0308(16) 0.0315(17) -0.0058(13) -0.0008(13) 0.0097(13)
C4 0.0209(14) 0.0233(14) 0.0266(15) 0.0016(12) -0.0007(12) 0.0131(12)
C5 0.0245(15) 0.0231(14) 0.0216(14) -0.0006(12) -0.0012(12) 0.0141(12)
C6 0.0232(15) 0.0266(15) 0.0219(15) 0.0013(12) 0.0026(12) 0.0145(12)
C7 0.0255(16) 0.0383(18) 0.0298(16) -0.0058(14) 0.0049(13) 0.0167(14)
C8 0.0211(15) 0.0413(18) 0.0295(17) -0.0023(14) 0.0080(13) 0.0138(14)
C9 0.0178(14) 0.0253(15) 0.0221(14) 0.0022(12) 0.0035(11) 0.0103(12)
C10 0.0164(14) 0.0292(16) 0.0228(14) 0.0024(12) 0.0024(11) 0.0108(12)
C11 0.0204(14) 0.0272(15) 0.0262(15) -0.0029(12) 0.0010(12) 0.0108(13)
C12 0.0325(17) 0.0322(17) 0.0273(16) -0.0025(13) -0.0016(13) 0.0163(14)
C13 0.0384(19) 0.056(2) 0.0262(16) -0.0059(16) -0.0016(14) 0.0249(17)
C14 0.045(2) 0.047(2) 0.041(2) -0.0195(17) -0.0005(17) 0.0165(18)
C15 0.056(2) 0.0297(18) 0.055(2) -0.0081(17) 0.0063(19) 0.0160(17)
C16 0.0436(19) 0.0312(17) 0.0342(18) 0.0000(14) 0.0057(15) 0.0165(15)
C17 0.0192(14) 0.0273(15) 0.0218(14) -0.0025(12) 0.0032(11) 0.0078(12)
C18 0.0215(15) 0.0433(19) 0.0336(17) 0.0058(15) 0.0027(13) 0.0155(14)
C19 0.0366(18) 0.0391(18) 0.0343(17) -0.0033(15) -0.0087(14) 0.0251(16)
N3 0.0288(13) 0.0324(14) 0.0281(13) 0.0034(11) 0.0007(11) 0.0205(12)
C20 0.0412(18) 0.0326(17) 0.0278(16) -0.0038(13) -0.0050(14) 0.0245(15)
C21 0.0215(15) 0.0385(17) 0.0293(16) 0.0066(14) 0.0049(13) 0.0136(14)
C22 0.035(4) 0.032(4) 0.080(5) 0.017(4) -0.008(4) 0.015(3)
C23 0.038(4) 0.038(4) 0.133(8) -0.002(5) -0.006(5) 0.019(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1 2.060(2) . ?
Zn1 N1 2.061(2) 10_676 ?
Zn1 N2 2.068(2) . ?
Zn1 N2 2.068(2) 10_676 ?
Zn1 N3 2.355(2) . ?
Zn1 N3 2.355(2) 10_676 ?
N1 C1 1.371(3) . ?
N1 C4 1.375(3) . ?
N2 C6 1.376(3) . ?
N2 C9 1.381(3) . ?
C1 C10 1.414(4) 10_676 ?
C1 C2 1.452(4) . ?
C2 C3 1.346(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(4) . ?
C5 C6 1.415(4) . ?
C5 C11 1.498(4) . ?
C6 C7 1.449(4) . ?
C7 C8 1.349(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.446(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C10 C1 1.414(4) 10_676 ?
C10 C17 1.503(4) . ?
C11 C12 1.387(4) . ?
C11 C16 1.394(4) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C21 1.382(4) . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C19 N3 1.336(4) . ?
C19 C18 1.378(4) 17_455 ?
C19 H19 0.9500 . ?
N3 C20 1.323(4) . ?
C20 C21 1.388(4) 17_455 ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C22 1.495(7) 15 ?
C23 C23 1.466(8) 15_556 ?

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 Zn1 N1 180.0 . 10_676 ?
N1 Zn1 N2 88.69(8) . . ?
N1 Zn1 N2 91.31(8) 10_676 . ?
N1 Zn1 N2 91.31(8) . 10_676 ?
N1 Zn1 N2 88.69(8) 10_676 10_676 ?
N2 Zn1 N2 179.997(1) . 10_676 ?
N1 Zn1 N3 86.79(9) . . ?
N1 Zn1 N3 93.21(9) 10_676 . ?
N2 Zn1 N3 96.45(8) . . ?
N2 Zn1 N3 83.55(8) 10_676 . ?
N1 Zn1 N3 93.22(9) . 10_676 ?
N1 Zn1 N3 86.79(9) 10_676 10_676 ?
N2 Zn1 N3 83.55(8) . 10_676 ?
N2 Zn1 N3 96.45(8) 10_676 10_676 ?
N3 Zn1 N3 180.0 . 10_676 ?
C1 N1 C4 106.9(2) . . ?
C1 N1 Zn1 124.73(17) . . ?
C4 N1 Zn1 127.71(17) . . ?
C6 N2 C9 106.4(2) . . ?
C6 N2 Zn1 127.30(17) . . ?
C9 N2 Zn1 124.64(17) . . ?
N1 C1 C10 125.4(2) . 10_676 ?
N1 C1 C2 109.3(2) . . ?
C10 C1 C2 125.4(2) 10_676 . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 107.4(3) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
N1 C4 C5 125.4(2) . . ?
N1 C4 C3 109.3(2) . . ?
C5 C4 C3 125.3(3) . . ?
C4 C5 C6 125.3(2) . . ?
C4 C5 C11 117.1(2) . . ?
C6 C5 C11 117.6(2) . . ?
N2 C6 C5 125.1(2) . . ?
N2 C6 C7 109.8(2) . . ?
C5 C6 C7 125.0(2) . . ?
C8 C7 C6 106.8(2) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.7(2) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
N2 C9 C10 125.1(2) . . ?
N2 C9 C8 109.2(2) . . ?
C10 C9 C8 125.7(2) . . ?
C9 C10 C1 127.8(2) . 10_676 ?
C9 C10 C17 117.3(2) . . ?
C1 C10 C17 114.9(2) 10_676 . ?
C12 C11 C16 118.3(3) . . ?
C12 C11 C5 120.9(3) . . ?
C16 C11 C5 120.8(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C14 C13 C12 119.6(3) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C15 C16 C11 120.5(3) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
C21 C17 C18 117.3(3) . . ?
C21 C17 C10 121.1(2) . . ?
C18 C17 C10 121.5(3) . . ?
C19 C18 C17 119.4(3) 18_655 . ?
C19 C18 H18 120.3 18_655 . ?
C17 C18 H18 120.3 . . ?
N3 C19 C18 123.2(3) . 17_455 ?
N3 C19 H19 118.4 . . ?
C18 C19 H19 118.4 17_455 . ?
C20 N3 C19 117.4(2) . . ?
C20 N3 Zn1 122.25(19) . . ?
C19 N3 Zn1 119.50(19) . . ?
N3 C20 C21 123.3(3) . 17_455 ?
N3 C20 H20 118.4 . . ?
C21 C20 H20 118.4 17_455 . ?
C17 C21 C20 119.4(3) . 18_655 ?
C17 C21 H21 120.3 . . ?
C20 C21 H21 120.3 18_655 . ?
C22 C22 C22 114.5(5) 14_455 15 ?
C23 C23 C23 116.1(5) 14_456 15_556 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.077