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

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Ali Morsali'
_publ_contact_author_email       'MORSALI A@YAHOO.COM'

_publ_section_title              
;
Solid State Crystal-to-Crystal Transformation From
Monomeric Structure to One-dimensional Coordination Polymers on Anion Exchange
;
loop_
_publ_author_name
'Ali Morsali'
'Mojtaba Khanpour'

# Attachment 'CCDC-01082m-revised.cif'

data_01082m
_database_code_depnum_ccdc_archive 'CCDC 723323'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H36 N8 O4 Zn, 2(C14 H14 N4), 2( N O3 )'
_chemical_formula_sum            'C56 H64 N18 O10 Zn'
_chemical_formula_weight         1214.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.7682(12)
_cell_length_b                   22.742(3)
_cell_length_c                   14.533(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.819(2)
_cell_angle_gamma                90.00
_cell_volume                     2896.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3670
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.02

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1272
_exptl_absorpt_coefficient_mu    0.499
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_T_max  0.8771
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15072
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5104
_reflns_number_gt                4472
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Bruker, 2002)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0488P)²+2.1689P] where P=(Fo²+2Fc²)/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         5104
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0581
_refine_ls_wR_factor_ref         0.1279
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_restrained_S_all      1.152
_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 0.5000 1.0000 0.02563(15) Uani 1 2 d S . .
O1 O 0.4149(2) 0.57079(9) 1.07288(15) 0.0359(5) Uani 1 1 d D . .
O2 O 0.2939(2) 0.45554(9) 1.01115(16) 0.0339(5) Uani 1 1 d D . .
O3 O 0.8509(3) 0.43596(13) 0.83447(18) 0.0620(8) Uani 1 1 d . . .
O4 O 0.9491(3) 0.41226(17) 0.9652(2) 0.0857(11) Uani 1 1 d . . .
O5 O 1.0907(3) 0.44868(11) 0.86169(17) 0.0493(6) Uani 1 1 d . . .
N1 N -0.4406(3) 0.84873(12) 0.6919(2) 0.0459(7) Uani 1 1 d . . .
N2 N -0.0820(3) 0.69463(12) 0.7320(2) 0.0408(7) Uani 1 1 d . . .
N3 N 0.0705(3) 0.67552(11) 0.74128(19) 0.0388(6) Uani 1 1 d . . .
N4 N 0.4254(3) 0.54288(10) 0.87049(16) 0.0280(5) Uani 1 1 d . . .
N5 N 0.3119(3) 0.33411(12) 0.0411(2) 0.0432(7) Uani 1 1 d . . .
N6 N 0.6504(3) 0.17237(12) 0.0139(2) 0.0452(7) Uani 1 1 d . . .
N7 N 0.8002(3) 0.15182(13) 0.0089(2) 0.0462(7) Uani 1 1 d . . .
N8 N 1.2120(4) 0.06927(15) -0.0355(3) 0.0624(9) Uani 1 1 d . . .
N9 N 0.9638(3) 0.43254(12) 0.88827(19) 0.0385(6) Uani 1 1 d . . .
C1 C -0.5528(4) 0.81139(15) 0.7078(2) 0.0430(8) Uani 1 1 d . . .
H1 H -0.6526 0.8251 0.7030 0.052 Uiso 1 1 calc R . .
C2 C -0.5294(4) 0.75362(15) 0.7312(2) 0.0433(8) Uani 1 1 d . . .
H2 H -0.6116 0.7289 0.7417 0.052 Uiso 1 1 calc R . .
C3 C -0.3827(4) 0.73289(14) 0.7387(2) 0.0395(8) Uani 1 1 d . . .
H3 H -0.3644 0.6937 0.7539 0.047 Uiso 1 1 calc R . .
C4 C -0.2619(3) 0.77067(13) 0.7237(2) 0.0313(7) Uani 1 1 d . . .
C5 C -0.2984(4) 0.82825(14) 0.7011(2) 0.0393(8) Uani 1 1 d . . .
H5 H -0.2186 0.8543 0.6918 0.047 Uiso 1 1 calc R . .
C6 C -0.1014(3) 0.75004(14) 0.7319(2) 0.0333(7) Uani 1 1 d . . .
C7 C 0.0235(4) 0.79430(18) 0.7432(4) 0.0822(16) Uani 1 1 d . . .
H7A H 0.1185 0.7745 0.7560 0.123 Uiso 1 1 calc R . .
H7B H 0.0017 0.8202 0.7934 0.123 Uiso 1 1 calc R . .
H7C H 0.0306 0.8167 0.6876 0.123 Uiso 1 1 calc R . .
C8 C -0.0473(4) 0.58564(15) 0.8023(3) 0.0477(9) Uani 1 1 d . . .
H8A H -0.0485 0.5837 0.8682 0.072 Uiso 1 1 calc R . .
H8B H -0.0351 0.5468 0.7778 0.072 Uiso 1 1 calc R . .
H8C H -0.1417 0.6021 0.7790 0.072 Uiso 1 1 calc R . .
C9 C 0.0820(3) 0.62336(13) 0.7741(2) 0.0312(7) Uani 1 1 d . . .
C10 C 0.2393(3) 0.59855(12) 0.7819(2) 0.0287(6) Uani 1 1 d . . .
C11 C 0.3430(4) 0.60497(13) 0.7121(2) 0.0362(7) Uani 1 1 d . . .
H11 H 0.3166 0.6263 0.6594 0.043 Uiso 1 1 calc R . .
C12 C 0.4848(4) 0.57947(14) 0.7217(2) 0.0387(8) Uani 1 1 d . . .
H12 H 0.5548 0.5830 0.6752 0.046 Uiso 1 1 calc R . .
C13 C 0.5219(3) 0.54863(13) 0.8010(2) 0.0335(7) Uani 1 1 d . . .
H13 H 0.6176 0.5311 0.8066 0.040 Uiso 1 1 calc R . .
C14 C 0.2870(3) 0.56718(12) 0.8598(2) 0.0293(7) Uani 1 1 d . . .
H14 H 0.2189 0.5628 0.9071 0.035 Uiso 1 1 calc R . .
C15 C 0.1939(4) 0.29794(15) 0.0317(2) 0.0445(8) Uani 1 1 d . . .
H15 H 0.0962 0.3135 0.0354 0.053 Uiso 1 1 calc R . .
C16 C 0.2087(4) 0.23868(15) 0.0169(3) 0.0490(9) Uani 1 1 d . . .
H16 H 0.1228 0.2148 0.0107 0.059 Uiso 1 1 calc R . .
C17 C 0.3521(4) 0.21512(15) 0.0113(2) 0.0445(8) Uani 1 1 d . . .
H17 H 0.3643 0.1751 0.0010 0.053 Uiso 1 1 calc R . .
C18 C 0.4789(3) 0.25134(13) 0.0211(2) 0.0340(7) Uani 1 1 d . . .
C19 C 0.4510(4) 0.31045(14) 0.0359(2) 0.0379(8) Uani 1 1 d . . .
H19 H 0.5346 0.3354 0.0428 0.046 Uiso 1 1 calc R . .
C20 C 0.6359(4) 0.22839(14) 0.0170(2) 0.0390(8) Uani 1 1 d . . .
C21 C 0.7681(4) 0.27007(18) 0.0190(4) 0.0722(13) Uani 1 1 d . . .
H21A H 0.7962 0.2794 0.0816 0.108 Uiso 1 1 calc R . .
H21B H 0.7398 0.3054 -0.0134 0.108 Uiso 1 1 calc R . .
H21C H 0.8531 0.2521 -0.0101 0.108 Uiso 1 1 calc R . .
C22 C 0.7211(4) 0.07844(17) 0.1226(3) 0.0571(10) Uani 1 1 d . . .
H22A H 0.7376 0.0941 0.1834 0.086 Uiso 1 1 calc R . .
H22B H 0.7370 0.0367 0.1237 0.086 Uiso 1 1 calc R . .
H22C H 0.6185 0.0867 0.1015 0.086 Uiso 1 1 calc R . .
C23 C 0.8304(4) 0.10620(15) 0.0589(2) 0.0400(8) Uani 1 1 d . . .
C24 C 0.9869(4) 0.08294(14) 0.0533(2) 0.0400(8) Uani 1 1 d . . .
C25 C 1.0597(5) 0.05722(16) 0.1287(3) 0.0534(10) Uani 1 1 d . . .
H25 H 1.0089 0.0522 0.1834 0.064 Uiso 1 1 calc R . .
C26 C 1.2084(5) 0.03918(18) 0.1217(3) 0.0663(12) Uani 1 1 d . . .
H26 H 1.2607 0.0228 0.1722 0.080 Uiso 1 1 calc R . .
C27 C 1.2785(5) 0.04569(18) 0.0398(4) 0.0672(12) Uani 1 1 d . . .
H27 H 1.3788 0.0329 0.0361 0.081 Uiso 1 1 calc R . .
C28 C 1.0695(4) 0.08745(15) -0.0264(3) 0.0492(9) Uani 1 1 d . . .
H28 H 1.0210 0.1046 -0.0776 0.059 Uiso 1 1 calc R . .
H1A H 0.474(3) 0.5872(16) 1.111(2) 0.059 Uiso 1 1 d D . .
H2A H 0.229(3) 0.4582(14) 0.9671(19) 0.059 Uiso 1 1 d D . .
H1B H 0.326(2) 0.5682(16) 1.091(2) 0.059 Uiso 1 1 d D . .
H2B H 0.303(4) 0.4211(10) 1.029(2) 0.059 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O1 2.079(2) . ?
Zn1 O1 2.079(2) 3_667 ?
Zn1 O2 2.081(2) . ?
Zn1 O2 2.081(2) 3_667 ?
Zn1 N4 2.201(2) . ?
Zn1 N4 2.201(2) 3_667 ?
O1 H1A 0.830(17) . ?
O1 H1B 0.832(17) . ?
O2 H2A 0.843(17) . ?
O2 H2B 0.830(17) . ?
O3 N9 1.244(3) . ?
O4 N9 1.220(4) . ?
O5 N9 1.244(3) . ?
N1 C1 1.325(4) . ?
N1 C5 1.334(4) . ?
N2 C6 1.271(4) . ?
N2 N3 1.409(3) . ?
N3 C9 1.281(4) . ?
N4 C14 1.338(4) . ?
N4 C13 1.345(4) . ?
N5 C15 1.325(4) . ?
N5 C19 1.338(4) . ?
N6 C20 1.281(4) . ?
N6 N7 1.398(4) . ?
N7 C23 1.289(4) . ?
N8 C28 1.326(5) . ?
N8 C27 1.336(6) . ?
C1 C2 1.371(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 C6 1.485(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.492(5) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.489(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.491(4) . ?
C10 C14 1.391(4) . ?
C10 C11 1.392(4) . ?
C11 C12 1.375(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.379(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.384(4) . ?
C18 C20 1.475(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.497(5) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.493(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.476(5) . ?
C24 C25 1.381(5) . ?
C24 C28 1.390(5) . ?
C25 C26 1.374(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.365(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 H28 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 Zn1 O1 180.00(11) . 3_667 ?
O1 Zn1 O2 90.58(8) . . ?
O1 Zn1 O2 89.42(8) 3_667 . ?
O1 Zn1 O2 89.42(8) . 3_667 ?
O1 Zn1 O2 90.58(8) 3_667 3_667 ?
O2 Zn1 O2 180.00(10) . 3_667 ?
O1 Zn1 N4 89.48(9) . . ?
O1 Zn1 N4 90.52(9) 3_667 . ?
O2 Zn1 N4 92.67(9) . . ?
O2 Zn1 N4 87.33(9) 3_667 . ?
O1 Zn1 N4 90.52(9) . 3_667 ?
O1 Zn1 N4 89.48(9) 3_667 3_667 ?
O2 Zn1 N4 87.33(9) . 3_667 ?
O2 Zn1 N4 92.67(9) 3_667 3_667 ?
N4 Zn1 N4 180.000(1) . 3_667 ?
Zn1 O1 H1A 117(2) . . ?
Zn1 O1 H1B 117(2) . . ?
H1A O1 H1B 113(2) . . ?
Zn1 O2 H2A 118(2) . . ?
Zn1 O2 H2B 114(2) . . ?
H2A O2 H2B 112(2) . . ?
C1 N1 C5 117.1(3) . . ?
C6 N2 N3 115.6(3) . . ?
C9 N3 N2 112.6(3) . . ?
C14 N4 C13 117.6(2) . . ?
C14 N4 Zn1 121.75(19) . . ?
C13 N4 Zn1 120.57(19) . . ?
C15 N5 C19 117.1(3) . . ?
C20 N6 N7 115.4(3) . . ?
C23 N7 N6 114.6(3) . . ?
C28 N8 C27 115.6(4) . . ?
O4 N9 O3 119.7(3) . . ?
O4 N9 O5 121.1(3) . . ?
O3 N9 O5 119.2(3) . . ?
N1 C1 C2 123.5(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C1 C2 C3 118.8(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 116.8(3) . . ?
C5 C4 C6 121.9(3) . . ?
C3 C4 C6 121.2(3) . . ?
N1 C5 C4 124.2(3) . . ?
N1 C5 H5 117.9 . . ?
C4 C5 H5 117.9 . . ?
N2 C6 C4 116.0(3) . . ?
N2 C6 C7 124.8(3) . . ?
C4 C6 C7 119.1(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N3 C9 C8 125.7(3) . . ?
N3 C9 C10 116.1(3) . . ?
C8 C9 C10 118.1(3) . . ?
C14 C10 C11 117.4(3) . . ?
C14 C10 C9 120.7(3) . . ?
C11 C10 C9 121.9(3) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.2(3) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
N4 C13 C12 122.7(3) . . ?
N4 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N4 C14 C10 123.7(3) . . ?
N4 C14 H14 118.1 . . ?
C10 C14 H14 118.1 . . ?
N5 C15 C16 123.3(3) . . ?
N5 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C17 119.0(3) . . ?
C15 C16 H16 120.5 . . ?
C17 C16 H16 120.5 . . ?
C16 C17 C18 119.7(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 116.6(3) . . ?
C19 C18 C20 121.3(3) . . ?
C17 C18 C20 122.1(3) . . ?
N5 C19 C18 124.5(3) . . ?
N5 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
N6 C20 C18 116.5(3) . . ?
N6 C20 C21 123.6(3) . . ?
C18 C20 C21 119.9(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N7 C23 C24 115.6(3) . . ?
N7 C23 C22 124.5(3) . . ?
C24 C23 C22 119.9(3) . . ?
C25 C24 C28 117.0(3) . . ?
C25 C24 C23 121.0(3) . . ?
C28 C24 C23 122.0(3) . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C27 C26 C25 119.1(4) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
N8 C27 C26 124.1(4) . . ?
N8 C27 H27 117.9 . . ?
C26 C27 H27 117.9 . . ?
N8 C28 C24 125.2(4) . . ?
N8 C28 H28 117.4 . . ?
C24 C28 H28 117.4 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N1 0.830(17) 2.01(2) 2.794(3) 158(4) 4_676
O1 H1B O3 0.832(17) 1.92(2) 2.733(3) 164(3) 3_667
O1 H1B N9 0.832(17) 2.570(18) 3.387(3) 168(3) 3_667
O1 H1B O4 0.832(17) 2.56(3) 3.245(4) 140(3) 3_667
O2 H2A O5 0.843(17) 1.94(2) 2.770(3) 169(3) 1_455
O2 H2A N9 0.843(17) 2.63(2) 3.393(3) 152(3) 1_455
O2 H2A O4 0.843(17) 2.67(3) 3.229(4) 125(3) 1_455
O2 H2B N5 0.830(17) 1.99(2) 2.799(3) 166(3) 1_556

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.058

# Attachment 'a312.cif'

data_a312
_database_code_depnum_ccdc_archive 'CCDC 723324'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 N14 Zn'
_chemical_formula_weight         626.03

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           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.618(4)
_cell_length_b                   13.076(4)
_cell_length_c                   8.739(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.414(4)
_cell_angle_gamma                90.00
_cell_volume                     1383.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3237
_cell_measurement_theta_min      3.37
_cell_measurement_theta_max      25.30

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            YELLOW
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_T_max  0.9122
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker smart 1000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 100
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            10473
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.54
_diffrn_reflns_theta_max         26.69
_reflns_number_total             2701
_reflns_number_gt                2121
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (2005)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+0.2842P] where P=(Fo²+2Fc²)/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         2701
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0312
_refine_ls_wR_factor_ref         0.0735
_refine_ls_wR_factor_gt          0.0697
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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 0.0000 0.5000 0.0000 0.01290(11) Uani 1 2 d S . .
C1 C 0.24521(16) 0.41067(15) 0.0726(2) 0.0147(4) Uani 1 1 d . . .
H1 H 0.2326 0.4261 -0.0373 0.018 Uiso 1 1 calc R . .
C2 C 0.34833(16) 0.37437(15) 0.1559(2) 0.0128(4) Uani 1 1 d . . .
C3 C 0.36528(17) 0.34903(16) 0.3163(2) 0.0165(5) Uani 1 1 d . . .
H3 H 0.4347 0.3234 0.3779 0.020 Uiso 1 1 calc R . .
C4 C 0.27938(17) 0.36176(16) 0.3845(2) 0.0181(5) Uani 1 1 d . . .
H4 H 0.2888 0.3441 0.4930 0.022 Uiso 1 1 calc R . .
C5 C 0.17975(17) 0.40053(16) 0.2924(2) 0.0162(5) Uani 1 1 d . . .
H5 H 0.1218 0.4098 0.3407 0.019 Uiso 1 1 calc R . .
C6 C 0.43808(17) 0.36465(15) 0.0764(2) 0.0149(4) Uani 1 1 d . . .
C7 C 0.41754(17) 0.40528(17) -0.0908(2) 0.0181(5) Uani 1 1 d . . .
H7A H 0.4858 0.4010 -0.1229 0.027 Uiso 1 1 calc R . .
H7B H 0.3936 0.4767 -0.0943 0.027 Uiso 1 1 calc R . .
H7C H 0.3599 0.3645 -0.1640 0.027 Uiso 1 1 calc R . .
C8 C 0.95736(17) 0.26782(16) -0.0586(2) 0.0162(4) Uani 1 1 d . . .
H8 H 1.0218 0.2749 -0.0935 0.019 Uiso 1 1 calc R . .
C9 C 0.90960(16) 0.17282(16) -0.0656(2) 0.0166(5) Uani 1 1 d . . .
H9 H 0.9413 0.1157 -0.1035 0.020 Uiso 1 1 calc R . .
C10 C 0.81449(17) 0.16108(16) -0.0167(2) 0.0162(4) Uani 1 1 d . . .
H10 H 0.7805 0.0960 -0.0204 0.019 Uiso 1 1 calc R . .
C11 C 0.77002(16) 0.24663(15) 0.0379(2) 0.0138(4) Uani 1 1 d . . .
C12 C 0.82515(16) 0.33908(16) 0.0434(2) 0.0144(4) Uani 1 1 d . . .
H12 H 0.7964 0.3972 0.0834 0.017 Uiso 1 1 calc R . .
C13 C 0.66877(16) 0.24017(16) 0.0930(2) 0.0146(4) Uani 1 1 d . . .
C14 C 0.63641(19) 0.13861(16) 0.1441(3) 0.0223(5) Uani 1 1 d . . .
H14A H 0.5838 0.1486 0.2065 0.034 Uiso 1 1 calc R . .
H14B H 0.7022 0.1035 0.2096 0.034 Uiso 1 1 calc R . .
H14C H 0.6020 0.0972 0.0497 0.034 Uiso 1 1 calc R . .
N1 N 0.16101(13) 0.42566(13) 0.13788(19) 0.0142(4) Uani 1 1 d . . .
N2 N 0.52761(14) 0.32202(13) 0.1588(2) 0.0164(4) Uani 1 1 d . . .
N3 N 0.61627(14) 0.32431(14) 0.0914(2) 0.0169(4) Uani 1 1 d . . .
N4 N 0.91663(13) 0.35143(13) -0.00441(19) 0.0142(4) Uani 1 1 d . . .
N5 N -0.02545(14) 0.53468(14) 0.22238(19) 0.0170(4) Uani 1 1 d . . .
N6 N -0.08927(14) 0.57465(14) 0.28025(19) 0.0184(4) Uani 1 1 d . . .
N7 N -0.14983(17) 0.6133(2) 0.3417(2) 0.0438(6) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.1067(17) 3_565 ?
Zn1 N5 2.1067(17) . ?
Zn1 N4 2.2045(17) 1_455 ?
Zn1 N4 2.2045(17) 3_665 ?
Zn1 N1 2.2674(17) . ?
Zn1 N1 2.2674(17) 3_565 ?
C1 N1 1.354(2) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.397(3) . ?
C2 C6 1.492(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(3) . ?
C4 H4 0.9500 . ?
C5 N1 1.345(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.283(3) . ?
C6 C7 1.508(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 N4 1.350(3) . ?
C8 C9 1.374(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(3) . ?
C11 C13 1.490(3) . ?
C12 N4 1.344(2) . ?
C12 H12 0.9500 . ?
C13 N3 1.282(3) . ?
C13 C14 1.494(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
N2 N3 1.404(2) . ?
N4 Zn1 2.2045(17) 1_655 ?
N5 N6 1.187(2) . ?
N6 N7 1.166(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N5 180.0 3_565 . ?
N5 Zn1 N4 89.46(6) 3_565 1_455 ?
N5 Zn1 N4 90.54(6) . 1_455 ?
N5 Zn1 N4 90.54(6) 3_565 3_665 ?
N5 Zn1 N4 89.46(6) . 3_665 ?
N4 Zn1 N4 180.00(8) 1_455 3_665 ?
N5 Zn1 N1 92.91(6) 3_565 . ?
N5 Zn1 N1 87.09(6) . . ?
N4 Zn1 N1 89.02(6) 1_455 . ?
N4 Zn1 N1 90.98(6) 3_665 . ?
N5 Zn1 N1 87.09(6) 3_565 3_565 ?
N5 Zn1 N1 92.91(6) . 3_565 ?
N4 Zn1 N1 90.98(6) 1_455 3_565 ?
N4 Zn1 N1 89.02(6) 3_665 3_565 ?
N1 Zn1 N1 180.0 . 3_565 ?
N1 C1 C2 124.15(18) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C1 C2 C3 117.64(18) . . ?
C1 C2 C6 120.61(17) . . ?
C3 C2 C6 121.74(18) . . ?
C4 C3 C2 119.09(19) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.11(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 123.15(18) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
N2 C6 C2 116.09(17) . . ?
N2 C6 C7 125.45(17) . . ?
C2 C6 C7 118.45(17) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 122.82(18) . . ?
N4 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C10 119.44(19) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C10 C11 118.80(19) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C12 C11 C10 117.64(18) . . ?
C12 C11 C13 120.34(18) . . ?
C10 C11 C13 121.99(18) . . ?
N4 C12 C11 124.04(18) . . ?
N4 C12 H12 118.0 . . ?
C11 C12 H12 118.0 . . ?
N3 C13 C11 115.79(18) . . ?
N3 C13 C14 125.60(18) . . ?
C11 C13 C14 118.60(18) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C5 N1 C1 116.83(17) . . ?
C5 N1 Zn1 121.03(13) . . ?
C1 N1 Zn1 122.00(13) . . ?
C6 N2 N3 115.79(16) . . ?
C13 N3 N2 116.56(17) . . ?
C12 N4 C8 117.23(17) . . ?
C12 N4 Zn1 123.24(13) . 1_655 ?
C8 N4 Zn1 119.53(13) . 1_655 ?
N6 N5 Zn1 141.89(14) . . ?
N7 N6 N5 177.9(2) . . ?

_diffrn_measured_fraction_theta_max 0.925
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.058


# Attachment '3a8kh.cif'

data_3a8kh
_database_code_depnum_ccdc_archive 'CCDC 724229'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H28 N10 S2 Zn'
_chemical_formula_weight         658.15

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

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.5576(5)
_cell_length_b                   16.9548(10)
_cell_length_c                   9.6533(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.630(3)
_cell_angle_gamma                90.00
_cell_volume                     1546.58(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11498
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.45

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8226
_exptl_absorpt_correction_T_max  0.8451
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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            39569
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0307
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.40
_diffrn_reflns_theta_max         27.58
_reflns_number_total             3576
_reflns_number_gt                2952
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (1998)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (1998)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (2005)'
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0607P)²+10.2843P] where P=(Fo²+2Fc²)/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         3576
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.2069
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_restrained_S_all      1.195
_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 0.0000 0.0000 0.0000 0.0215(2) Uani 1 2 d S . .
C1 C -0.2280(6) 0.0819(3) 0.1520(6) 0.0275(11) Uani 1 1 d . . .
H1 H -0.1663 0.0651 0.2302 0.033 Uiso 1 1 calc R . .
C2 C -0.3526(6) 0.1210(3) 0.1724(6) 0.0308(12) Uani 1 1 d . . .
H2 H -0.3732 0.1312 0.2618 0.037 Uiso 1 1 calc R . .
C3 C -0.4448(6) 0.1441(3) 0.0523(6) 0.0309(12) Uani 1 1 d . . .
H3 H -0.5291 0.1693 0.0623 0.037 Uiso 1 1 calc R . .
C4 C -0.4136(6) 0.1304(3) -0.0778(6) 0.0255(11) Uani 1 1 d . . .
C5 C -0.2848(5) 0.0920(3) -0.0864(5) 0.0252(10) Uani 1 1 d . . .
H5 H -0.2613 0.0830 -0.1751 0.030 Uiso 1 1 calc R . .
C6 C -0.5079(5) 0.1532(3) -0.2093(5) 0.0245(10) Uani 1 1 d . . .
C7 C -0.6329(7) 0.2058(4) -0.2031(6) 0.0398(15) Uani 1 1 d . . .
H7A H -0.6530 0.2352 -0.2887 0.060 Uiso 1 1 calc R . .
H7B H -0.6120 0.2416 -0.1257 0.060 Uiso 1 1 calc R . .
H7C H -0.7136 0.1743 -0.1910 0.060 Uiso 1 1 calc R . .
C8 C -0.8616(5) 0.1647(3) -0.9117(5) 0.0258(11) Uani 1 1 d . . .
H8 H -0.9112 0.1787 -0.9985 0.031 Uiso 1 1 calc R . .
C9 C -0.7770(6) 0.2210(3) -0.8363(6) 0.0268(11) Uani 1 1 d . . .
H9 H -0.7707 0.2715 -0.8725 0.032 Uiso 1 1 calc R . .
C10 C -0.7020(5) 0.2018(3) -0.7070(5) 0.0221(10) Uani 1 1 d . . .
H10 H -0.6431 0.2386 -0.6559 0.027 Uiso 1 1 calc R . .
C11 C -0.7167(5) 0.1252(3) -0.6542(5) 0.0214(10) Uani 1 1 d . . .
C12 C -0.8063(5) 0.0735(3) -0.7368(5) 0.0250(10) Uani 1 1 d . . .
H12 H -0.8192 0.0236 -0.7007 0.030 Uiso 1 1 calc R . .
C13 C -0.6423(5) 0.0993(3) -0.5148(5) 0.0224(10) Uani 1 1 d . . .
C14 C -0.6719(6) 0.0183(3) -0.4618(6) 0.0279(11) Uani 1 1 d . . .
H14A H -0.6135 0.0093 -0.3733 0.042 Uiso 1 1 calc R . .
H14B H -0.6512 -0.0207 -0.5280 0.042 Uiso 1 1 calc R . .
H14C H -0.7697 0.0147 -0.4504 0.042 Uiso 1 1 calc R . .
C15 C 0.0096(5) 0.0954(3) -0.2907(5) 0.0241(10) Uani 1 1 d . . .
N1 N -0.1940(5) 0.0676(3) 0.0237(4) 0.0242(9) Uani 1 1 d . . .
N2 N -0.4762(4) 0.1239(3) -0.3237(4) 0.0243(9) Uani 1 1 d . . .
N3 N -0.5549(5) 0.1491(3) -0.4488(4) 0.0243(9) Uani 1 1 d . . .
N4 N -0.8755(4) 0.0904(3) -0.8650(4) 0.0237(9) Uani 1 1 d . . .
N5 N 0.0215(5) 0.0666(3) -0.1794(4) 0.0254(9) Uani 1 1 d . . .
S1 S -0.00744(17) 0.13491(9) -0.44559(15) 0.0359(4) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N5 2.103(4) 3 ?
Zn1 N5 2.103(4) . ?
Zn1 N1 2.220(4) 3 ?
Zn1 N1 2.220(4) . ?
Zn1 N4 2.236(4) 1_656 ?
Zn1 N4 2.236(4) 3_454 ?
C1 N1 1.349(7) . ?
C1 C2 1.402(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.403(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.354(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.406(7) . ?
C4 C6 1.493(7) . ?
C5 N1 1.333(6) . ?
C5 H5 0.9300 . ?
C6 N2 1.289(7) . ?
C6 C7 1.499(7) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N4 1.350(7) . ?
C8 C9 1.386(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.411(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(7) . ?
C11 C13 1.490(7) . ?
C12 N4 1.344(6) . ?
C12 H12 0.9300 . ?
C13 N3 1.288(6) . ?
C13 C14 1.506(7) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N5 1.170(7) . ?
C15 S1 1.624(6) . ?
N2 N3 1.390(6) . ?
N4 Zn1 2.236(4) 1_454 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Zn1 N5 180.0(2) 3 . ?
N5 Zn1 N1 89.63(16) 3 3 ?
N5 Zn1 N1 90.37(16) . 3 ?
N5 Zn1 N1 90.37(16) 3 . ?
N5 Zn1 N1 89.63(16) . . ?
N1 Zn1 N1 180.0(2) 3 . ?
N5 Zn1 N4 89.88(16) 3 1_656 ?
N5 Zn1 N4 90.12(16) . 1_656 ?
N1 Zn1 N4 91.96(16) 3 1_656 ?
N1 Zn1 N4 88.04(16) . 1_656 ?
N5 Zn1 N4 90.12(16) 3 3_454 ?
N5 Zn1 N4 89.88(16) . 3_454 ?
N1 Zn1 N4 88.04(16) 3 3_454 ?
N1 Zn1 N4 91.96(16) . 3_454 ?
N4 Zn1 N4 180.0(3) 1_656 3_454 ?
N1 C1 C2 122.7(5) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 117.3(5) . . ?
C1 C2 H2 121.4 . . ?
C3 C2 H2 121.4 . . ?
C4 C3 C2 121.3(5) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 116.8(5) . . ?
C3 C4 C6 123.7(5) . . ?
C5 C4 C6 119.5(5) . . ?
N1 C5 C4 124.6(5) . . ?
N1 C5 H5 117.7 . . ?
C4 C5 H5 117.7 . . ?
N2 C6 C4 116.1(5) . . ?
N2 C6 C7 123.7(5) . . ?
C4 C6 C7 120.2(5) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N4 C8 C9 123.1(5) . . ?
N4 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 118.5(5) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 117.4(4) . . ?
C12 C11 C13 120.1(5) . . ?
C10 C11 C13 122.5(4) . . ?
N4 C12 C11 124.7(5) . . ?
N4 C12 H12 117.6 . . ?
C11 C12 H12 117.6 . . ?
N3 C13 C11 116.1(5) . . ?
N3 C13 C14 124.8(5) . . ?
C11 C13 C14 119.1(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C15 S1 179.7(5) . . ?
C5 N1 C1 117.3(5) . . ?
C5 N1 Zn1 122.1(4) . . ?
C1 N1 Zn1 120.5(3) . . ?
C6 N2 N3 117.4(4) . . ?
C13 N3 N2 117.0(4) . . ?
C12 N4 C8 116.5(4) . . ?
C12 N4 Zn1 122.4(3) . 1_454 ?
C8 N4 Zn1 121.0(3) . 1_454 ?
C15 N5 Zn1 166.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.694
_refine_diff_density_rms         0.128

