# 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
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Iris M. Oppel'
_publ_contact_author_email       IRIS.OPPEL@RUB.DE

_publ_section_title              
;
Supramolecular isomersism of self-complementary
zinc-5,10,15,20-tetra(4-pyridyl)porphyrin in the presence of dimethylformamide
;
loop_
_publ_author_name
'Iris M. Oppel'
'Kirsten Focker'
'Richard Goddard'
'Rudiger Seidel'

# Attachment '3.cif'

data_6570sad
_database_code_depnum_ccdc_archive 'CCDC 739788'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N8 Zn, 1.83(C3 H7 N O)'
_chemical_formula_sum            'C45.50 H36.83 N9.83 O1.83 Zn'
_chemical_formula_weight         816.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'P 42/n'

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

_cell_length_a                   23.958(2)
_cell_length_b                   23.958(2)
_cell_length_c                   15.0646(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8646.9(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5080
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6483
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'FR591 Cu rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'X8 Proteum, Bruker AXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91897
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.72
_diffrn_reflns_theta_max         55.01
_reflns_number_total             5353
_reflns_number_gt                4050
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'PROTEUM2 (Bruker, 2007)'
_computing_cell_refinement       'PROTEUM2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_publication_material  ?

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

The non-coordinating pyridyl groups show partially large ADPs. The 1,3-
C---C distances about the pyridyl nitrogen atoms were restraint to be
similar within an e.s.d. of 0.04 Å. The pyridyl ring N151---C156 was
restrained to be flat within an e.s.d. of 0.2 Å.
;

_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)+(0.0738P)²+6.1818P] 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     SHELXL
_refine_ls_extinction_coef       0.00015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5353
_refine_ls_number_parameters     443
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1525
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.070
_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 0.35221(2) 0.51659(2) 0.18519(3) 0.0566(3) Uani 1 1 d . . .
N21 N 0.38670(15) 0.54687(15) 0.0690(2) 0.0606(10) Uani 1 1 d . . .
N22 N 0.28012(15) 0.49823(15) 0.1159(2) 0.0609(10) Uani 1 1 d . . .
N23 N 0.41287(15) 0.56089(14) 0.2531(2) 0.0591(9) Uani 1 1 d . . .
N24 N 0.30645(15) 0.51098(15) 0.3009(2) 0.0574(9) Uani 1 1 d . . .
C1 C 0.46195(19) 0.58123(19) 0.2190(3) 0.0615(12) Uani 1 1 d . . .
C2 C 0.4979(2) 0.5974(2) 0.2909(3) 0.0765(14) Uani 1 1 d . . .
H2 H 0.5345 0.6123 0.2855 0.092 Uiso 1 1 calc R . .
C3 C 0.4703(2) 0.58757(19) 0.3674(3) 0.0696(13) Uani 1 1 d . . .
H3 H 0.4839 0.5945 0.4256 0.084 Uiso 1 1 calc R . .
C4 C 0.41668(19) 0.56458(19) 0.3446(3) 0.0606(12) Uani 1 1 d . . .
C5 C 0.37735(19) 0.54819(18) 0.4055(3) 0.0588(11) Uani 1 1 d . . .
C6 C 0.32452(19) 0.52339(18) 0.3852(3) 0.0616(12) Uani 1 1 d . . .
C7 C 0.2831(2) 0.50728(19) 0.4495(3) 0.0690(13) Uani 1 1 d . . .
H7 H 0.2852 0.5121 0.5119 0.083 Uiso 1 1 calc R . .
C8 C 0.24029(19) 0.48384(19) 0.4036(3) 0.0626(12) Uani 1 1 d . . .
H8 H 0.2071 0.4686 0.4280 0.075 Uiso 1 1 calc R . .
C9 C 0.25472(18) 0.48648(18) 0.3109(3) 0.0556(11) Uani 1 1 d . . .
C10 C 0.22075(17) 0.46919(18) 0.2412(3) 0.0556(11) Uani 1 1 d . . .
C11 C 0.23096(18) 0.47698(18) 0.1502(3) 0.0566(11) Uani 1 1 d . . .
C12 C 0.1919(2) 0.4665(2) 0.0798(3) 0.0712(13) Uani 1 1 d . . .
H12 H 0.1554 0.4513 0.0854 0.085 Uiso 1 1 calc R . .
C13 C 0.2173(2) 0.4826(2) 0.0038(3) 0.0758(14) Uani 1 1 d . . .
H13 H 0.2016 0.4811 -0.0540 0.091 Uiso 1 1 calc R . .
C14 C 0.27178(18) 0.50204(19) 0.0253(3) 0.0617(12) Uani 1 1 d . . .
C15 C 0.3116(2) 0.5231(2) -0.0356(3) 0.0714(13) Uani 1 1 d . . .
C16 C 0.36363(19) 0.54428(19) -0.0144(3) 0.0649(12) Uani 1 1 d . . .
C17 C 0.4021(2) 0.5682(2) -0.0782(3) 0.0787(15) Uani 1 1 d . . .
H17 H 0.3967 0.5713 -0.1404 0.094 Uiso 1 1 calc R . .
C18 C 0.4465(2) 0.5847(2) -0.0325(3) 0.0769(14) Uani 1 1 d . . .
H18 H 0.4788 0.6021 -0.0566 0.092 Uiso 1 1 calc R . .
C19 C 0.4375(2) 0.57192(18) 0.0597(3) 0.0631(12) Uani 1 1 d . . .
C20 C 0.47403(19) 0.58629(17) 0.1286(3) 0.0598(11) Uani 1 1 d . . .
N51 N 0.4117(3) 0.5804(3) 0.6812(3) 0.1113(19) Uani 1 1 d . . .
C52 C 0.3903(3) 0.6175(4) 0.6285(5) 0.130(3) Uani 1 1 d D . .
H52 H 0.3825 0.6533 0.6527 0.156 Uiso 1 1 calc R . .
C53 C 0.3780(3) 0.6092(3) 0.5394(4) 0.108(2) Uani 1 1 d . . .
H53 H 0.3625 0.6385 0.5050 0.130 Uiso 1 1 calc R . .
C54 C 0.3885(2) 0.5584(2) 0.5017(3) 0.0687(13) Uani 1 1 d . . .
C55 C 0.4118(3) 0.5197(3) 0.5544(4) 0.107(2) Uani 1 1 d . . .
H55 H 0.4211 0.4837 0.5321 0.128 Uiso 1 1 calc R . .
C56 C 0.4225(3) 0.5340(4) 0.6451(5) 0.121(2) Uani 1 1 d D . .
H56 H 0.4391 0.5061 0.6814 0.145 Uiso 1 1 calc R . .
N101 N 0.63120(19) 0.6567(2) 0.0496(3) 0.0899(13) Uani 1 1 d . . .
C102 C 0.06887(19) 0.4461(2) 0.2947(3) 0.0605(12) Uani 1 1 d D . .
H102 H 0.0364 0.4684 0.3025 0.073 Uiso 1 1 calc R . .
C103 C 0.11856(19) 0.47277(19) 0.2768(3) 0.0597(11) Uani 1 1 d . . .
H103 H 0.1198 0.5123 0.2733 0.072 Uiso 1 1 calc R . .
C104 C 0.16580(18) 0.44244(18) 0.2641(3) 0.0536(11) Uani 1 1 d . . .
C105 C 0.1614(2) 0.3853(2) 0.2741(4) 0.0808(15) Uani 1 1 d . . .
H105 H 0.1935 0.3623 0.2692 0.097 Uiso 1 1 calc R . .
C106 C 0.1104(2) 0.3620(2) 0.2910(3) 0.0757(14) Uani 1 1 d D . .
H106 H 0.1084 0.3225 0.2954 0.091 Uiso 1 1 calc R . .
N151 N 0.2702(4) 0.5296(5) -0.3106(5) 0.159(4) Uani 1 1 d D . .
C152 C 0.2505(4) 0.5665(4) -0.2578(7) 0.183(5) Uani 1 1 d D . .
H152 H 0.2276 0.5953 -0.2814 0.219 Uiso 1 1 calc R . .
C153 C 0.2619(4) 0.5661(3) -0.1640(4) 0.141(3) Uani 1 1 d D . .
H153 H 0.2468 0.5938 -0.1258 0.169 Uiso 1 1 calc R . .
C154 C 0.2954(2) 0.5243(3) -0.1317(3) 0.0871(17) Uani 1 1 d D . .
C155 C 0.3135(3) 0.4857(4) -0.1888(4) 0.123(3) Uani 1 1 d D . .
H155 H 0.3356 0.4555 -0.1679 0.148 Uiso 1 1 calc R . .
C156 C 0.3001(4) 0.4893(5) -0.2805(6) 0.146(3) Uani 1 1 d D . .
H156 H 0.3134 0.4615 -0.3201 0.175 Uiso 1 1 calc R . .
N201 N 0.06353(15) 0.39075(15) 0.3017(2) 0.0568(9) Uani 1 1 d . . .
C202 C 0.5954(3) 0.6838(2) 0.0988(4) 0.0932(17) Uani 1 1 d D . .
H202 H 0.6051 0.7206 0.1166 0.112 Uiso 1 1 calc R . .
C203 C 0.5451(2) 0.6635(2) 0.1265(4) 0.0844(15) Uani 1 1 d . . .
H203 H 0.5211 0.6858 0.1621 0.101 Uiso 1 1 calc R . .
C204 C 0.52935(19) 0.60963(19) 0.1019(3) 0.0629(12) Uani 1 1 d . . .
C205 C 0.5657(2) 0.5814(2) 0.0492(3) 0.0739(14) Uani 1 1 d . . .
H205 H 0.5567 0.5449 0.0286 0.089 Uiso 1 1 calc R . .
C206 C 0.6163(2) 0.6063(3) 0.0255(3) 0.0865(16) Uani 1 1 d D . .
H206 H 0.6414 0.5854 -0.0103 0.104 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N24 2.064(3) . ?
Zn1 N22 2.066(3) . ?
Zn1 N21 2.067(3) . ?
Zn1 N23 2.070(3) . ?
Zn1 N201 2.139(4) 7_566 ?
N21 C19 1.364(5) . ?
N21 C16 1.374(5) . ?
N22 C14 1.382(5) . ?
N22 C11 1.383(5) . ?
N23 C1 1.372(5) . ?
N23 C4 1.385(5) . ?
N24 C6 1.374(5) . ?
N24 C9 1.380(5) . ?
C1 C20 1.399(6) . ?
C1 C2 1.437(6) . ?
C2 C3 1.349(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.440(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(6) . ?
C5 C6 1.431(6) . ?
C5 C54 1.493(6) . ?
C6 C7 1.439(6) . ?
C7 C8 1.358(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.440(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(6) . ?
C10 C11 1.405(6) . ?
C10 C104 1.504(6) . ?
C11 C12 1.437(6) . ?
C12 C13 1.353(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.423(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.417(6) . ?
C15 C16 1.382(6) . ?
C15 C154 1.499(7) . ?
C16 C17 1.450(6) . ?
C17 C18 1.327(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.438(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.400(6) . ?
C20 C204 1.493(6) . ?
N51 C56 1.264(9) . ?
N51 C52 1.298(9) . ?
C52 C53 1.388(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.365(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.345(7) . ?
C55 C56 1.431(9) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N101 C202 1.308(7) . ?
N101 C206 1.310(6) . ?
C102 N201 1.336(5) . ?
C102 C103 1.378(6) . ?
C102 H102 0.9500 . ?
C103 C104 1.359(6) . ?
C103 H103 0.9500 . ?
C104 C105 1.382(6) . ?
C105 C106 1.365(6) . ?
C105 H105 0.9500 . ?
C106 N201 1.328(6) . ?
C106 H106 0.9500 . ?
N151 C152 1.278(13) . ?
N151 C156 1.286(11) . ?
C152 C153 1.440(11) . ?
C152 H152 0.9500 . ?
C153 C154 1.372(9) . ?
C153 H153 0.9500 . ?
C154 C155 1.336(9) . ?
C155 C156 1.421(10) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N201 Zn1 2.139(4) 8_656 ?
C202 C203 1.364(7) . ?
C202 H202 0.9500 . ?
C203 C204 1.395(6) . ?
C203 H203 0.9500 . ?
C204 C205 1.359(6) . ?
C205 C206 1.399(7) . ?
C205 H205 0.9500 . ?
C206 H206 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
N24 Zn1 N22 88.22(14) . . ?
N24 Zn1 N21 161.89(14) . . ?
N22 Zn1 N21 88.90(14) . . ?
N24 Zn1 N23 89.37(14) . . ?
N22 Zn1 N23 161.08(14) . . ?
N21 Zn1 N23 87.58(14) . . ?
N24 Zn1 N201 95.32(13) . 7_566 ?
N22 Zn1 N201 102.52(14) . 7_566 ?
N21 Zn1 N201 102.76(13) . 7_566 ?
N23 Zn1 N201 96.39(14) . 7_566 ?
C19 N21 C16 106.6(3) . . ?
C19 N21 Zn1 126.7(3) . . ?
C16 N21 Zn1 126.7(3) . . ?
C14 N22 C11 105.7(3) . . ?
C14 N22 Zn1 127.3(3) . . ?
C11 N22 Zn1 127.0(3) . . ?
C1 N23 C4 107.0(3) . . ?
C1 N23 Zn1 126.8(3) . . ?
C4 N23 Zn1 124.8(3) . . ?
C6 N24 C9 105.9(3) . . ?
C6 N24 Zn1 126.8(3) . . ?
C9 N24 Zn1 126.6(3) . . ?
N23 C1 C20 124.9(4) . . ?
N23 C1 C2 109.1(4) . . ?
C20 C1 C2 125.9(4) . . ?
C3 C2 C1 107.6(4) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.5(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N23 127.0(4) . . ?
C5 C4 C3 124.3(4) . . ?
N23 C4 C3 108.7(4) . . ?
C4 C5 C6 125.7(4) . . ?
C4 C5 C54 118.6(4) . . ?
C6 C5 C54 115.7(4) . . ?
N24 C6 C5 124.5(4) . . ?
N24 C6 C7 110.2(4) . . ?
C5 C6 C7 125.3(4) . . ?
C8 C7 C6 106.8(4) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.1(4) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N24 C9 C10 124.8(4) . . ?
N24 C9 C8 109.9(4) . . ?
C10 C9 C8 125.3(4) . . ?
C9 C10 C11 126.5(4) . . ?
C9 C10 C104 117.8(4) . . ?
C11 C10 C104 115.6(4) . . ?
N22 C11 C10 124.2(4) . . ?
N22 C11 C12 110.1(4) . . ?
C10 C11 C12 125.7(4) . . ?
C13 C12 C11 106.3(4) . . ?
C13 C12 H12 126.9 . . ?
C11 C12 H12 126.9 . . ?
C12 C13 C14 108.3(4) . . ?
C12 C13 H13 125.9 . . ?
C14 C13 H13 125.9 . . ?
N22 C14 C15 124.4(4) . . ?
N22 C14 C13 109.6(4) . . ?
C15 C14 C13 126.0(4) . . ?
C16 C15 C14 126.1(4) . . ?
C16 C15 C154 116.7(4) . . ?
C14 C15 C154 117.1(4) . . ?
N21 C16 C15 126.2(4) . . ?
N21 C16 C17 109.4(4) . . ?
C15 C16 C17 124.5(4) . . ?
C18 C17 C16 106.5(4) . . ?
C18 C17 H17 126.7 . . ?
C16 C17 H17 126.7 . . ?
C17 C18 C19 108.5(4) . . ?
C17 C18 H18 125.8 . . ?
C19 C18 H18 125.8 . . ?
N21 C19 C20 126.1(4) . . ?
N21 C19 C18 109.1(4) . . ?
C20 C19 C18 124.7(4) . . ?
C1 C20 C19 124.9(4) . . ?
C1 C20 C204 118.6(4) . . ?
C19 C20 C204 116.6(4) . . ?
C56 N51 C52 114.8(6) . . ?
N51 C52 C53 125.2(7) . . ?
N51 C52 H52 117.4 . . ?
C53 C52 H52 117.4 . . ?
C54 C53 C52 119.5(6) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C55 C54 C53 116.4(5) . . ?
C55 C54 C5 122.3(5) . . ?
C53 C54 C5 121.2(5) . . ?
C54 C55 C56 118.2(6) . . ?
C54 C55 H55 120.9 . . ?
C56 C55 H55 120.9 . . ?
N51 C56 C55 125.8(7) . . ?
N51 C56 H56 117.1 . . ?
C55 C56 H56 117.1 . . ?
C202 N101 C206 115.9(5) . . ?
N201 C102 C103 124.0(4) . . ?
N201 C102 H102 118.0 . . ?
C103 C102 H102 118.0 . . ?
C104 C103 C102 119.9(4) . . ?
C104 C103 H103 120.0 . . ?
C102 C103 H103 120.0 . . ?
C103 C104 C105 116.8(4) . . ?
C103 C104 C10 122.2(4) . . ?
C105 C104 C10 121.0(4) . . ?
C106 C105 C104 119.6(4) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
N201 C106 C105 124.5(5) . . ?
N201 C106 H106 117.7 . . ?
C105 C106 H106 117.7 . . ?
C152 N151 C156 120.3(10) . . ?
N151 C152 C153 122.4(10) . . ?
N151 C152 H152 118.8 . . ?
C153 C152 H152 118.8 . . ?
C154 C153 C152 117.7(8) . . ?
C154 C153 H153 121.2 . . ?
C152 C153 H153 121.2 . . ?
C155 C154 C153 117.8(6) . . ?
C155 C154 C15 121.6(6) . . ?
C153 C154 C15 120.5(6) . . ?
C154 C155 C156 120.7(8) . . ?
C154 C155 H155 119.6 . . ?
C156 C155 H155 119.6 . . ?
N151 C156 C155 121.0(10) . . ?
N151 C156 H156 119.5 . . ?
C155 C156 H156 119.5 . . ?
C106 N201 C102 115.1(4) . . ?
C106 N201 Zn1 123.1(3) . 8_656 ?
C102 N201 Zn1 121.4(3) . 8_656 ?
N101 C202 C203 125.1(5) . . ?
N101 C202 H202 117.4 . . ?
C203 C202 H202 117.4 . . ?
C202 C203 C204 119.2(5) . . ?
C202 C203 H203 120.4 . . ?
C204 C203 H203 120.4 . . ?
C205 C204 C203 116.3(4) . . ?
C205 C204 C20 122.6(4) . . ?
C203 C204 C20 121.0(4) . . ?
C204 C205 C206 119.4(5) . . ?
C204 C205 H205 120.3 . . ?
C206 C205 H205 120.3 . . ?
N101 C206 C205 124.0(5) . . ?
N101 C206 H206 118.0 . . ?
C205 C206 H206 118.0 . . ?

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
C7 H7 N151 0.95 2.73 3.667(9) 169.1 1_556
C17 H17 N51 0.95 2.72 3.644(7) 164.5 1_554

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        55.01
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.048


# Attachment '1.cif'

data_kfc115-2
_database_code_depnum_ccdc_archive 'CCDC 739789'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N8 Zn, 2.33(C3H7NO)'
_chemical_formula_sum            'C47 H40.33 N10.33 O2.33 Zn'
_chemical_formula_weight         852.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C2 /c'

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

_cell_length_a                   32.4370(12)
_cell_length_b                   14.9728(4)
_cell_length_c                   27.7263(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.155(4)
_cell_angle_gamma                90.00
_cell_volume                     12286.9(7)
_cell_formula_units_Z            12
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    12491
_cell_measurement_theta_min      2.4686
_cell_measurement_theta_max      34.4747

_exptl_crystal_description       needle
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5320
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_T_max  0.9434
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'XcalbiburTM2, Oxford Diffraction'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.4171
_diffrn_reflns_number            72023
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_av_sigmaI/netI    0.1024
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.47
_diffrn_reflns_theta_max         27.50
_reflns_number_total             14088
_reflns_number_gt                7941
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_publication_material  ?

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

Some standard geometrical restraints were used to model the disordered
dimethylformide molecules. Carbon, nitrogen and oxygen atoms were restrained
to be coplanar within an e.s.d. of 0.2 Å in each case. Standard similar
distance (SADI) restraints were applied to the 1,2- and 1,3-distances.
Some of the ADPs were constrained to be equilavent.
;

_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)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14088
_refine_ls_number_parameters     854
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0937
_refine_ls_R_factor_gt           0.0437
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0928
_refine_ls_goodness_of_fit_ref   0.830
_refine_ls_restrained_S_all      0.832
_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 0.232660(10) 0.062543(19) 0.360487(11) 0.01573(8) Uani 1 1 d . . .
N21 N 0.21700(7) -0.05540(13) 0.31776(8) 0.0167(5) Uani 1 1 d . . .
N22 N 0.28017(7) -0.00702(13) 0.42321(8) 0.0173(5) Uani 1 1 d . . .
N23 N 0.20098(7) 0.13216(13) 0.29064(8) 0.0168(5) Uani 1 1 d . . .
N24 N 0.26351(7) 0.18008(13) 0.39624(8) 0.0172(5) Uani 1 1 d . . .
C1 C 0.18401(8) -0.06533(17) 0.26774(10) 0.0183(5) Uani 1 1 d . . .
C2 C 0.17641(9) -0.15902(17) 0.25477(11) 0.0235(6) Uani 1 1 d . . .
H2 H 0.1552 -0.1836 0.2226 0.028 Uiso 1 1 calc R . .
C3 C 0.20507(9) -0.20493(17) 0.29677(10) 0.0224(6) Uani 1 1 d . . .
H3 H 0.2084 -0.2680 0.2996 0.027 Uiso 1 1 calc R . .
C4 C 0.22979(9) -0.13998(16) 0.33674(10) 0.0189(6) Uani 1 1 d . . .
C5 C 0.26062(9) -0.16025(17) 0.38846(10) 0.0180(6) Uani 1 1 d . . .
C6 C 0.28273(9) -0.09830(17) 0.42856(10) 0.0185(6) Uani 1 1 d . . .
C7 C 0.31123(9) -0.12148(18) 0.48228(10) 0.0219(6) Uani 1 1 d . . .
H7 H 0.3187 -0.1802 0.4962 0.026 Uiso 1 1 calc R . .
C8 C 0.32534(9) -0.04482(17) 0.50924(10) 0.0215(6) Uani 1 1 d . . .
H8 H 0.3440 -0.0393 0.5459 0.026 Uiso 1 1 calc R . .
C9 C 0.30676(9) 0.02760(17) 0.47216(10) 0.0172(6) Uani 1 1 d . . .
C10 C 0.31358(8) 0.11936(17) 0.48378(10) 0.0180(6) Uani 1 1 d . . .
C11 C 0.29448(9) 0.18909(17) 0.44731(10) 0.0180(6) Uani 1 1 d . . .
C12 C 0.30655(9) 0.28206(17) 0.45806(11) 0.0218(6) Uani 1 1 d . . .
H12 H 0.3276 0.3063 0.4905 0.026 Uiso 1 1 calc R . .
C13 C 0.28241(9) 0.32817(17) 0.41367(10) 0.0213(6) Uani 1 1 d . . .
H13 H 0.2833 0.3909 0.4089 0.026 Uiso 1 1 calc R . .
C14 C 0.25522(9) 0.26512(17) 0.37511(10) 0.0185(6) Uani 1 1 d . . .
C15 C 0.22456(9) 0.28551(16) 0.32320(10) 0.0180(6) Uani 1 1 d . . .
C16 C 0.19911(9) 0.22340(17) 0.28444(10) 0.0193(6) Uani 1 1 d . . .
C17 C 0.16504(9) 0.24521(17) 0.23267(10) 0.0235(6) Uani 1 1 d . . .
H17 H 0.1568 0.3034 0.2183 0.028 Uiso 1 1 calc R . .
C18 C 0.14700(9) 0.16724(17) 0.20840(11) 0.0231(6) Uani 1 1 d . . .
H18 H 0.1237 0.1605 0.1740 0.028 Uiso 1 1 calc R . .
C19 C 0.16977(9) 0.09670(17) 0.24458(10) 0.0187(6) Uani 1 1 d . . .
C20 C 0.16138(8) 0.00517(17) 0.23413(10) 0.0171(5) Uani 1 1 d . . .
N51 N 0.29587(9) -0.43511(16) 0.42865(10) 0.0376(7) Uani 1 1 d . . .
C52 C 0.26482(13) -0.3952(2) 0.43913(16) 0.0531(10) Uani 1 1 d . . .
H52 H 0.2501 -0.4293 0.4564 0.064 Uiso 1 1 calc R . .
C53 C 0.25151(12) -0.3070(2) 0.42713(16) 0.0511(10) Uani 1 1 d . . .
H53 H 0.2288 -0.2823 0.4364 0.061 Uiso 1 1 calc R . .
C54 C 0.27138(9) -0.25623(17) 0.40190(10) 0.0212(6) Uani 1 1 d . . .
C55 C 0.30297(15) -0.2972(2) 0.39000(18) 0.0692(14) Uani 1 1 d . . .
H55 H 0.3175 -0.2656 0.3716 0.083 Uiso 1 1 calc R . .
C56 C 0.31425(17) -0.3852(3) 0.4045(2) 0.0812(16) Uani 1 1 d . . .
H56 H 0.3372 -0.4112 0.3962 0.097 Uiso 1 1 calc R . .
N101 N 0.39754(8) 0.17883(16) 0.64696(9) 0.0291(6) Uani 1 1 d . . .
C102 C 0.41173(10) 0.12660(19) 0.61757(11) 0.0284(7) Uani 1 1 d . . .
H102 H 0.4409 0.1006 0.6341 0.034 Uiso 1 1 calc R . .
C103 C 0.38681(9) 0.10822(17) 0.56491(11) 0.0227(6) Uani 1 1 d . . .
H103 H 0.3992 0.0720 0.5460 0.027 Uiso 1 1 calc R . .
C104 C 0.34335(9) 0.14293(16) 0.53947(10) 0.0187(6) Uani 1 1 d . . .
C105 C 0.32835(9) 0.19860(17) 0.56945(10) 0.0225(6) Uani 1 1 d . . .
H105 H 0.2993 0.2254 0.5540 0.027 Uiso 1 1 calc R . .
C106 C 0.35627(10) 0.21422(18) 0.62188(11) 0.0270(7) Uani 1 1 d . . .
H106 H 0.3455 0.2526 0.6414 0.032 Uiso 1 1 calc R . .
N151 N 0.20285(8) 0.56488(16) 0.28058(10) 0.0327(6) Uani 1 1 d . . .
C152 C 0.21978(10) 0.50818(19) 0.25619(12) 0.0306(7) Uani 1 1 d . . .
H152 H 0.2274 0.5310 0.2289 0.037 Uiso 1 1 calc R . .
C153 C 0.22698(9) 0.41800(18) 0.26820(11) 0.0260(7) Uani 1 1 d . . .
H153 H 0.2385 0.3807 0.2488 0.031 Uiso 1 1 calc R . .
C154 C 0.21730(9) 0.38251(17) 0.30865(10) 0.0204(6) Uani 1 1 d . . .
C155 C 0.20040(9) 0.44148(18) 0.33484(11) 0.0268(6) Uani 1 1 d . . .
H155 H 0.1938 0.4211 0.3633 0.032 Uiso 1 1 calc R . .
C156 C 0.19325(10) 0.53006(18) 0.31920(12) 0.0319(7) Uani 1 1 d . . .
H156 H 0.1808 0.5685 0.3370 0.038 Uiso 1 1 calc R . .
N201 N 0.05470(7) -0.04648(14) 0.08236(8) 0.0221(5) Uani 1 1 d . . .
C202 C 0.09798(9) -0.05689(18) 0.09081(10) 0.0240(6) Uani 1 1 d . . .
H202 H 0.1047 -0.0726 0.0617 0.029 Uiso 1 1 calc R . .
C203 C 0.13341(9) -0.04605(18) 0.13950(10) 0.0246(6) Uani 1 1 d . . .
H203 H 0.1636 -0.0568 0.1438 0.030 Uiso 1 1 calc R . .
C204 C 0.12452(9) -0.01922(16) 0.18231(10) 0.0185(6) Uani 1 1 d . . .
C205 C 0.07976(9) -0.01365(19) 0.17447(10) 0.0260(6) Uani 1 1 d . . .
H205 H 0.0720 0.0000 0.2032 0.031 Uiso 1 1 calc R . .
C206 C 0.04636(10) -0.0280(2) 0.12475(11) 0.0294(7) Uani 1 1 d . . .
H206 H 0.0158 -0.0247 0.1203 0.035 Uiso 1 1 calc R . .
Zn2 Zn 0.0000 0.0000 0.5000 0.01613(10) Uani 1 2 d S . .
N31 N -0.01555(7) -0.10526(13) 0.53766(8) 0.0167(5) Uani 1 1 d . . .
N32 N 0.04755(7) -0.07805(13) 0.48866(8) 0.0173(5) Uani 1 1 d . . .
C21 C -0.04718(9) -0.10537(17) 0.55860(10) 0.0185(6) Uani 1 1 d . . .
C22 C -0.04827(9) -0.19187(18) 0.58070(11) 0.0247(6) Uani 1 1 d . . .
H22 H -0.0674 -0.2096 0.5974 0.030 Uiso 1 1 calc R . .
C23 C -0.01707(10) -0.24327(18) 0.57335(11) 0.0265(7) Uani 1 1 d . . .
H23 H -0.0100 -0.3037 0.5840 0.032 Uiso 1 1 calc R . .
C24 C 0.00356(9) -0.18906(17) 0.54628(10) 0.0204(6) Uani 1 1 d . . .
C25 C 0.03645(9) -0.21747(17) 0.52909(11) 0.0216(6) Uani 1 1 d . . .
C26 C 0.05611(9) -0.16628(17) 0.50178(11) 0.0209(6) Uani 1 1 d . . .
C27 C 0.08909(10) -0.19787(19) 0.48337(12) 0.0289(7) Uani 1 1 d . . .
H27 H 0.1008 -0.2568 0.4872 0.035 Uiso 1 1 calc R . .
C28 C 0.10025(10) -0.12963(18) 0.45999(12) 0.0277(7) Uani 1 1 d . . .
H28 H 0.1213 -0.1309 0.4443 0.033 Uiso 1 1 calc R . .
C29 C 0.07398(8) -0.05343(17) 0.46324(10) 0.0187(6) Uani 1 1 d . . .
C30 C 0.07455(9) 0.03229(17) 0.44230(10) 0.0172(6) Uani 1 1 d . . .
N251 N 0.08815(12) -0.48624(19) 0.55453(17) 0.0628(10) Uani 1 1 d . . .
C252 C 0.10482(19) -0.4231(3) 0.5900(2) 0.0951(18) Uani 1 1 d . . .
H252 H 0.1301 -0.4377 0.6217 0.114 Uiso 1 1 calc R . .
C253 C 0.08823(16) -0.3365(2) 0.58468(16) 0.0716(14) Uani 1 1 d . . .
H253 H 0.1016 -0.2943 0.6123 0.086 Uiso 1 1 calc R . .
C254 C 0.05239(10) -0.31249(18) 0.53907(12) 0.0274(7) Uani 1 1 d . . .
C255 C 0.03501(12) -0.3774(2) 0.50175(16) 0.0527(10) Uani 1 1 d . . .
H255 H 0.0103 -0.3642 0.4693 0.063 Uiso 1 1 calc R . .
C256 C 0.05350(14) -0.4634(2) 0.51118(19) 0.0571(11) Uani 1 1 d . . .
H256 H 0.0402 -0.5077 0.4848 0.069 Uiso 1 1 calc R . .
N301 N 0.17780(7) 0.05904(14) 0.38446(8) 0.0167(4) Uani 1 1 d . . .
C302 C 0.18752(9) 0.04770(16) 0.43574(10) 0.0196(6) Uani 1 1 d . . .
H302 H 0.2184 0.0451 0.4598 0.024 Uiso 1 1 calc R . .
C303 C 0.15496(9) 0.03952(16) 0.45538(10) 0.0197(6) Uani 1 1 d . . .
H303 H 0.1634 0.0305 0.4921 0.024 Uiso 1 1 calc R . .
C304 C 0.10962(9) 0.04454(15) 0.42097(10) 0.0174(6) Uani 1 1 d . . .
C305 C 0.09944(9) 0.05774(18) 0.36765(10) 0.0214(6) Uani 1 1 d . . .
H305 H 0.0689 0.0625 0.3428 0.026 Uiso 1 1 calc R . .
C306 C 0.13425(9) 0.06389(18) 0.35135(10) 0.0211(6) Uani 1 1 d . . .
H306 H 0.1269 0.0720 0.3148 0.025 Uiso 1 1 calc R . .
O30 O 0.06816(15) 0.2733(3) 0.67510(16) 0.1132(13) Uani 1 1 d . . .
N30 N 0.09942(10) 0.29676(18) 0.61690(13) 0.0453(7) Uani 1 1 d . . .
C31 C 0.09209(14) 0.2836(2) 0.56277(17) 0.0603(11) Uani 1 1 d . . .
H31A H 0.0641 0.2498 0.5445 0.091 Uiso 1 1 calc R . .
H31B H 0.1175 0.2502 0.5612 0.091 Uiso 1 1 calc R . .
H31C H 0.0897 0.3417 0.5456 0.091 Uiso 1 1 calc R . .
C32 C 0.14151(15) 0.3376(3) 0.65072(18) 0.0856(17) Uani 1 1 d . . .
H32A H 0.1403 0.3546 0.6843 0.128 Uiso 1 1 calc R . .
H32B H 0.1467 0.3909 0.6334 0.128 Uiso 1 1 calc R . .
H32C H 0.1662 0.2951 0.6575 0.128 Uiso 1 1 calc R . .
C33 C 0.06785(17) 0.2684(3) 0.6321(2) 0.0727(13) Uani 1 1 d . . .
H33 H 0.0421 0.2409 0.6057 0.087 Uiso 1 1 calc R . .
O40 O 0.1290(3) -0.3453(5) 0.3792(2) 0.121(2) Uani 0.755(5) 1 d PD A 1
N40 N 0.0736(2) -0.2391(6) 0.3376(3) 0.095(2) Uani 0.755(5) 1 d PD A 1
C41 C 0.1010(3) -0.2034(7) 0.3146(4) 0.129(3) Uani 0.755(5) 1 d PD A 1
H41A H 0.0862 -0.1513 0.2932 0.193 Uiso 0.755(5) 1 calc PR A 1
H41B H 0.1061 -0.2486 0.2920 0.193 Uiso 0.755(5) 1 calc PR A 1
H41C H 0.1301 -0.1854 0.3424 0.193 Uiso 0.755(5) 1 calc PR A 1
C42 C 0.0327(2) -0.2042(7) 0.3306(3) 0.129(3) Uani 0.755(5) 1 d PD A 1
H42A H 0.0260 -0.1524 0.3070 0.193 Uiso 0.755(5) 1 calc PR A 1
H42B H 0.0335 -0.1855 0.3649 0.193 Uiso 0.755(5) 1 calc PR A 1
H42C H 0.0092 -0.2495 0.3150 0.193 Uiso 0.755(5) 1 calc PR A 1
C43 C 0.0906(3) -0.3220(5) 0.3705(2) 0.083(2) Uani 0.755(5) 1 d PD A 1
H43 H 0.0723 -0.3545 0.3837 0.099 Uiso 0.755(5) 1 calc PR A 1
O40' O 0.1405(7) -0.2837(14) 0.4005(6) 0.121(2) Uani 0.245(5) 1 d PD A 2
N40' N 0.0792(7) -0.2269(15) 0.3282(8) 0.095(2) Uani 0.245(5) 1 d PD A 2
C41' C 0.0515(9) -0.277(2) 0.3456(11) 0.129(3) Uani 0.245(5) 1 d PD A 2
H41D H 0.0198 -0.2612 0.3244 0.193 Uiso 0.245(5) 1 calc PR A 2
H41E H 0.0591 -0.2629 0.3828 0.193 Uiso 0.245(5) 1 calc PR A 2
H41F H 0.0561 -0.3403 0.3418 0.193 Uiso 0.245(5) 1 calc PR A 2
C42' C 0.0766(8) -0.1674(18) 0.2888(9) 0.129(3) Uani 0.245(5) 1 d PD A 2
H42D H 0.0450 -0.1510 0.2682 0.193 Uiso 0.245(5) 1 calc PR A 2
H42E H 0.0889 -0.1954 0.2656 0.193 Uiso 0.245(5) 1 calc PR A 2
H42F H 0.0941 -0.1137 0.3049 0.193 Uiso 0.245(5) 1 calc PR A 2
C43' C 0.1287(5) -0.2401(12) 0.3610(6) 0.071(6) Uani 0.245(5) 1 d PD A 2
H43' H 0.1504 -0.2141 0.3505 0.085 Uiso 0.245(5) 1 calc PR A 2
O60 O 0.4848(2) 0.4453(5) 0.7631(2) 0.0774(19) Uani 0.50 1 d PD B -1
N60 N 0.4990(6) 0.2938(5) 0.7584(6) 0.078(4) Uani 0.50 1 d PD B -1
C61 C 0.4905(4) 0.2040(7) 0.7686(3) 0.112(4) Uani 0.50 1 d PD B -1
H61A H 0.5074 0.1633 0.7557 0.168 Uiso 0.50 1 calc PR B -1
H61B H 0.4581 0.1915 0.7503 0.168 Uiso 0.50 1 calc PR B -1
H61C H 0.5001 0.1956 0.8067 0.168 Uiso 0.50 1 calc PR B -1
C62 C 0.5294(5) 0.3149(10) 0.7356(5) 0.112(4) Uani 0.50 1 d PD B -1
H62A H 0.5413 0.2597 0.7273 0.168 Uiso 0.50 1 calc PR B -1
H62B H 0.5544 0.3505 0.7606 0.168 Uiso 0.50 1 calc PR B -1
H62C H 0.5137 0.3493 0.7032 0.168 Uiso 0.50 1 calc PR B -1
C63 C 0.4781(3) 0.3676(11) 0.7716(4) 0.079(4) Uani 0.50 1 d PD B -1
H63 H 0.4578 0.3562 0.7877 0.095 Uiso 0.50 1 calc PR B -1
O70 O 0.00692(14) 0.4699(3) 0.12461(17) 0.1193(15) Uani 1 1 d D . .
N70 N 0.05447(14) 0.5038(2) 0.20744(17) 0.0692(10) Uani 1 1 d D . .
C71 C 0.0878(2) 0.4341(4) 0.2178(2) 0.117(2) Uani 1 1 d D . .
H71A H 0.0763 0.3885 0.1902 0.175 Uiso 1 1 calc R . .
H71B H 0.0940 0.4069 0.2523 0.175 Uiso 1 1 calc R . .
H71C H 0.1157 0.4597 0.2181 0.175 Uiso 1 1 calc R . .
C72 C 0.0677(2) 0.5638(4) 0.2526(2) 0.121(2) Uani 1 1 d D . .
H72A H 0.0966 0.5921 0.2584 0.182 Uiso 1 1 calc R . .
H72B H 0.0708 0.5298 0.2842 0.182 Uiso 1 1 calc R . .
H72C H 0.0445 0.6099 0.2457 0.182 Uiso 1 1 calc R . .
C73 C 0.02128(18) 0.5154(4) 0.1626(3) 0.0954(18) Uani 1 1 d D . .
H73 H 0.0055 0.5701 0.1595 0.115 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N23 2.065(2) . ?
Zn1 N24 2.066(2) . ?
Zn1 N21 2.071(2) . ?
Zn1 N22 2.071(2) . ?
Zn1 N301 2.140(2) . ?
N21 C4 1.369(3) . ?
N21 C1 1.370(3) . ?
N22 C6 1.374(3) . ?
N22 C9 1.377(3) . ?
N23 C19 1.371(3) . ?
N23 C16 1.375(3) . ?
N24 C11 1.367(3) . ?
N24 C14 1.381(3) . ?
C1 C20 1.401(3) . ?
C1 C2 1.444(4) . ?
C2 C3 1.344(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.446(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.405(4) . ?
C5 C6 1.399(4) . ?
C5 C54 1.490(3) . ?
C6 C7 1.438(3) . ?
C7 C8 1.344(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.445(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(3) . ?
C10 C11 1.409(3) . ?
C10 C104 1.490(3) . ?
C11 C12 1.444(3) . ?
C12 C13 1.347(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.428(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(4) . ?
C15 C16 1.405(4) . ?
C15 C154 1.500(3) . ?
C16 C17 1.446(4) . ?
C17 C18 1.355(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(4) . ?
C20 C204 1.491(3) . ?
N51 C56 1.299(5) . ?
N51 C52 1.302(4) . ?
C52 C53 1.387(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.361(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.346(4) . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N101 C106 1.340(4) . ?
N101 C102 1.340(4) . ?
C102 C103 1.376(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.393(4) . ?
C103 H103 0.9500 . ?
C104 C105 1.398(4) . ?
C105 C106 1.382(4) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N151 C152 1.335(4) . ?
N151 C156 1.337(4) . ?
C152 C153 1.388(4) . ?
C152 H152 0.9500 . ?
C153 C154 1.388(4) . ?
C153 H153 0.9500 . ?
C154 C155 1.391(4) . ?
C155 C156 1.385(4) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N201 C202 1.334(3) . ?
N201 C206 1.338(3) . ?
N201 Zn2 2.352(2) 2 ?
C202 C203 1.378(4) . ?
C202 H202 0.9500 . ?
C203 C204 1.390(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.380(4) . ?
C205 C206 1.378(4) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
Zn2 N32 2.059(2) . ?
Zn2 N32 2.059(2) 5_556 ?
Zn2 N31 2.064(2) . ?
Zn2 N31 2.064(2) 5_556 ?
Zn2 N201 2.352(2) 2 ?
Zn2 N201 2.352(2) 6_556 ?
N31 C21 1.370(3) . ?
N31 C24 1.376(3) . ?
N32 C29 1.365(3) . ?
N32 C26 1.368(3) . ?
C21 C30 1.403(3) 5_556 ?
C21 C22 1.439(4) . ?
C22 C23 1.352(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.442(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.401(4) . ?
C25 C26 1.401(4) . ?
C25 C254 1.500(4) . ?
C26 C27 1.441(4) . ?
C27 C28 1.337(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.449(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.412(3) . ?
C30 C21 1.403(3) 5_556 ?
C30 C304 1.493(3) . ?
N251 C252 1.310(6) . ?
N251 C256 1.311(5) . ?
C252 C253 1.389(5) . ?
C252 H252 0.9500 . ?
C253 C254 1.370(5) . ?
C253 H253 0.9500 . ?
C254 C255 1.362(4) . ?
C255 C256 1.400(5) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N301 C306 1.335(3) . ?
N301 C302 1.335(3) . ?
C302 C303 1.378(4) . ?
C302 H302 0.9500 . ?
C303 C304 1.389(3) . ?
C303 H303 0.9500 . ?
C304 C305 1.391(3) . ?
C305 C306 1.380(3) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
O30 C33 1.191(5) . ?
N30 C33 1.327(5) . ?
N30 C31 1.434(5) . ?
N30 C32 1.439(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33 0.9500 . ?
O40 C43 1.218(8) . ?
N40 C42 1.366(8) . ?
N40 C41 1.395(9) . ?
N40 C43 1.505(10) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
O40' C43' 1.195(15) . ?
N40' C42' 1.385(15) . ?
N40' C41' 1.394(15) . ?
N40' C43' 1.499(18) . ?
C41' H41D 0.9800 . ?
C41' H41E 0.9800 . ?
C41' H41F 0.9800 . ?
C42' H42D 0.9800 . ?
C42' H42E 0.9800 . ?
C42' H42F 0.9800 . ?
C43' H43' 0.9500 . ?
O60 C63 1.223(14) . ?
N60 C62 1.407(18) . ?
N60 C63 1.420(18) . ?
N60 C61 1.424(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63 0.9500 . ?
O70 C73 1.180(6) . ?
N70 C73 1.280(6) . ?
N70 C71 1.444(6) . ?
N70 C72 1.457(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73 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
N23 Zn1 N24 88.71(8) . . ?
N23 Zn1 N21 89.00(8) . . ?
N24 Zn1 N21 163.37(8) . . ?
N23 Zn1 N22 162.73(8) . . ?
N24 Zn1 N22 88.72(8) . . ?
N21 Zn1 N22 88.59(8) . . ?
N23 Zn1 N301 98.38(8) . . ?
N24 Zn1 N301 99.95(8) . . ?
N21 Zn1 N301 96.68(8) . . ?
N22 Zn1 N301 98.89(8) . . ?
C4 N21 C1 106.1(2) . . ?
C4 N21 Zn1 127.18(17) . . ?
C1 N21 Zn1 125.38(16) . . ?
C6 N22 C9 106.4(2) . . ?
C6 N22 Zn1 125.62(17) . . ?
C9 N22 Zn1 126.07(16) . . ?
C19 N23 C16 106.9(2) . . ?
C19 N23 Zn1 124.92(16) . . ?
C16 N23 Zn1 126.75(17) . . ?
C11 N24 C14 106.3(2) . . ?
C11 N24 Zn1 125.98(16) . . ?
C14 N24 Zn1 127.57(17) . . ?
N21 C1 C20 124.9(2) . . ?
N21 C1 C2 109.9(2) . . ?
C20 C1 C2 125.2(2) . . ?
C3 C2 C1 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
C2 C3 C4 106.9(2) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N21 C4 C5 124.7(2) . . ?
N21 C4 C3 110.0(2) . . ?
C5 C4 C3 125.2(2) . . ?
C6 C5 C4 125.9(2) . . ?
C6 C5 C54 116.7(2) . . ?
C4 C5 C54 117.4(2) . . ?
N22 C6 C5 125.8(2) . . ?
N22 C6 C7 109.7(2) . . ?
C5 C6 C7 124.5(2) . . ?
C8 C7 C6 107.4(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C7 C8 C9 107.3(2) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
N22 C9 C10 124.7(2) . . ?
N22 C9 C8 109.2(2) . . ?
C10 C9 C8 126.1(2) . . ?
C9 C10 C11 125.3(2) . . ?
C9 C10 C104 116.3(2) . . ?
C11 C10 C104 118.5(2) . . ?
N24 C11 C10 126.3(2) . . ?
N24 C11 C12 109.4(2) . . ?
C10 C11 C12 124.3(2) . . ?
C13 C12 C11 107.3(2) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.2(2) . . ?
C12 C13 H13 126.4 . . ?
C14 C13 H13 126.4 . . ?
N24 C14 C15 124.5(2) . . ?
N24 C14 C13 109.8(2) . . ?
C15 C14 C13 125.7(2) . . ?
C16 C15 C14 125.9(2) . . ?
C16 C15 C154 117.2(2) . . ?
C14 C15 C154 116.9(2) . . ?
N23 C16 C15 125.4(2) . . ?
N23 C16 C17 109.0(2) . . ?
C15 C16 C17 125.5(2) . . ?
C18 C17 C16 107.3(2) . . ?
C18 C17 H17 126.3 . . ?
C16 C17 H17 126.3 . . ?
C17 C18 C19 107.0(2) . . ?
C17 C18 H18 126.5 . . ?
C19 C18 H18 126.5 . . ?
N23 C19 C20 125.2(2) . . ?
N23 C19 C18 109.8(2) . . ?
C20 C19 C18 125.0(2) . . ?
C1 C20 C19 126.4(2) . . ?
C1 C20 C204 116.9(2) . . ?
C19 C20 C204 116.7(2) . . ?
C56 N51 C52 114.3(3) . . ?
N51 C52 C53 125.2(3) . . ?
N51 C52 H52 117.4 . . ?
C53 C52 H52 117.4 . . ?
C54 C53 C52 119.3(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 116.1(3) . . ?
C55 C54 C5 120.1(3) . . ?
C53 C54 C5 123.8(3) . . ?
C54 C55 C56 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
N51 C56 C55 125.2(4) . . ?
N51 C56 H56 117.4 . . ?
C55 C56 H56 117.4 . . ?
C106 N101 C102 115.7(2) . . ?
N101 C102 C103 124.3(3) . . ?
N101 C102 H102 117.9 . . ?
C103 C102 H102 117.9 . . ?
C102 C103 C104 119.7(3) . . ?
C102 C103 H103 120.1 . . ?
C104 C103 H103 120.1 . . ?
C103 C104 C105 116.6(2) . . ?
C103 C104 C10 121.9(2) . . ?
C105 C104 C10 121.4(2) . . ?
C106 C105 C104 119.2(3) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
N101 C106 C105 124.4(3) . . ?
N101 C106 H106 117.8 . . ?
C105 C106 H106 117.8 . . ?
C152 N151 C156 115.9(2) . . ?
N151 C152 C153 124.1(3) . . ?
N151 C152 H152 117.9 . . ?
C153 C152 H152 117.9 . . ?
C152 C153 C154 119.7(3) . . ?
C152 C153 H153 120.2 . . ?
C154 C153 H153 120.2 . . ?
C153 C154 C155 116.5(2) . . ?
C153 C154 C15 121.7(2) . . ?
C155 C154 C15 121.8(2) . . ?
C156 C155 C154 119.7(3) . . ?
C156 C155 H155 120.1 . . ?
C154 C155 H155 120.1 . . ?
N151 C156 C155 124.1(3) . . ?
N151 C156 H156 118.0 . . ?
C155 C156 H156 118.0 . . ?
C202 N201 C206 116.5(2) . . ?
C202 N201 Zn2 121.77(17) . 2 ?
C206 N201 Zn2 116.64(18) . 2 ?
N201 C202 C203 123.6(2) . . ?
N201 C202 H202 118.2 . . ?
C203 C202 H202 118.2 . . ?
C202 C203 C204 119.3(3) . . ?
C202 C203 H203 120.4 . . ?
C204 C203 H203 120.4 . . ?
C205 C204 C203 117.1(2) . . ?
C205 C204 C20 120.9(2) . . ?
C203 C204 C20 121.9(2) . . ?
C206 C205 C204 119.6(3) . . ?
C206 C205 H205 120.2 . . ?
C204 C205 H205 120.2 . . ?
N201 C206 C205 123.5(3) . . ?
N201 C206 H206 118.2 . . ?
C205 C206 H206 118.2 . . ?
N32 Zn2 N32 180.00(7) . 5_556 ?
N32 Zn2 N31 89.84(8) . . ?
N32 Zn2 N31 90.16(8) 5_556 . ?
N32 Zn2 N31 90.16(8) . 5_556 ?
N32 Zn2 N31 89.85(8) 5_556 5_556 ?
N31 Zn2 N31 180.0 . 5_556 ?
N32 Zn2 N201 89.92(8) . 2 ?
N32 Zn2 N201 90.08(8) 5_556 2 ?
N31 Zn2 N201 91.25(8) . 2 ?
N31 Zn2 N201 88.75(8) 5_556 2 ?
N32 Zn2 N201 90.08(8) . 6_556 ?
N32 Zn2 N201 89.92(8) 5_556 6_556 ?
N31 Zn2 N201 88.75(8) . 6_556 ?
N31 Zn2 N201 91.25(8) 5_556 6_556 ?
N201 Zn2 N201 180.00(9) 2 6_556 ?
C21 N31 C24 106.7(2) . . ?
C21 N31 Zn2 126.56(17) . . ?
C24 N31 Zn2 126.73(17) . . ?
C29 N32 C26 107.2(2) . . ?
C29 N32 Zn2 126.42(16) . . ?
C26 N32 Zn2 126.20(17) . . ?
N31 C21 C30 124.7(2) . 5_556 ?
N31 C21 C22 109.5(2) . . ?
C30 C21 C22 125.7(2) 5_556 . ?
C23 C22 C21 107.3(2) . . ?
C23 C22 H22 126.3 . . ?
C21 C22 H22 126.3 . . ?
C22 C23 C24 107.1(2) . . ?
C22 C23 H23 126.5 . . ?
C24 C23 H23 126.5 . . ?
N31 C24 C25 124.7(2) . . ?
N31 C24 C23 109.4(2) . . ?
C25 C24 C23 125.9(2) . . ?
C24 C25 C26 126.6(2) . . ?
C24 C25 C254 118.6(2) . . ?
C26 C25 C254 114.8(2) . . ?
N32 C26 C25 125.7(2) . . ?
N32 C26 C27 108.8(2) . . ?
C25 C26 C27 125.5(2) . . ?
C28 C27 C26 108.0(2) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
C27 C28 C29 106.8(2) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
N32 C29 C30 125.1(2) . . ?
N32 C29 C28 109.2(2) . . ?
C30 C29 C28 125.7(2) . . ?
C21 C30 C29 127.0(2) 5_556 . ?
C21 C30 C304 118.4(2) 5_556 . ?
C29 C30 C304 114.5(2) . . ?
C252 N251 C256 115.9(3) . . ?
N251 C252 C253 124.8(4) . . ?
N251 C252 H252 117.6 . . ?
C253 C252 H252 117.6 . . ?
C254 C253 C252 119.3(4) . . ?
C254 C253 H253 120.4 . . ?
C252 C253 H253 120.4 . . ?
C255 C254 C253 116.4(3) . . ?
C255 C254 C25 122.2(3) . . ?
C253 C254 C25 121.1(3) . . ?
C254 C255 C256 120.1(4) . . ?
C254 C255 H255 119.9 . . ?
C256 C255 H255 119.9 . . ?
N251 C256 C255 123.5(4) . . ?
N251 C256 H256 118.2 . . ?
C255 C256 H256 118.2 . . ?
C306 N301 C302 117.5(2) . . ?
C306 N301 Zn1 124.45(16) . . ?
C302 N301 Zn1 118.02(17) . . ?
N301 C302 C303 123.2(2) . . ?
N301 C302 H302 118.4 . . ?
C303 C302 H302 118.4 . . ?
C302 C303 C304 119.4(2) . . ?
C302 C303 H303 120.3 . . ?
C304 C303 H303 120.3 . . ?
C303 C304 C305 117.5(2) . . ?
C303 C304 C30 119.0(2) . . ?
C305 C304 C30 123.4(2) . . ?
C306 C305 C304 119.2(2) . . ?
C306 C305 H305 120.4 . . ?
C304 C305 H305 120.4 . . ?
N301 C306 C305 123.3(2) . . ?
N301 C306 H306 118.4 . . ?
C305 C306 H306 118.4 . . ?
C33 N30 C31 118.0(4) . . ?
C33 N30 C32 125.4(4) . . ?
C31 N30 C32 116.6(3) . . ?
N30 C31 H31A 109.5 . . ?
N30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N30 C32 H32A 109.5 . . ?
N30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O30 C33 N30 127.3(5) . . ?
O30 C33 H33 116.3 . . ?
N30 C33 H33 116.3 . . ?
C42 N40 C41 123.6(9) . . ?
C42 N40 C43 119.6(8) . . ?
C41 N40 C43 116.7(7) . . ?
N40 C41 H41A 109.5 . . ?
N40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N40 C42 H42A 109.5 . . ?
N40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O40 C43 N40 116.6(7) . . ?
O40 C43 H43 121.7 . . ?
N40 C43 H43 121.7 . . ?
C42' N40' C41' 141(2) . . ?
C42' N40' C43' 105.5(17) . . ?
C41' N40' C43' 113.7(18) . . ?
N40' C41' H41D 109.5 . . ?
N40' C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
N40' C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
N40' C42' H42D 109.5 . . ?
N40' C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
N40' C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
O40' C43' N40' 119.3(18) . . ?
O40' C43' H43' 120.3 . . ?
N40' C43' H43' 120.3 . . ?
C62 N60 C63 115.9(11) . . ?
C62 N60 C61 121.9(14) . . ?
C63 N60 C61 122.2(15) . . ?
N60 C61 H61A 109.5 . . ?
N60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N60 C62 H62A 109.5 . . ?
N60 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N60 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O60 C63 N60 123.2(10) . . ?
O60 C63 H63 118.4 . . ?
N60 C63 H63 118.4 . . ?
C73 N70 C71 123.8(5) . . ?
C73 N70 C72 125.8(5) . . ?
C71 N70 C72 110.0(5) . . ?
N70 C71 H71A 109.5 . . ?
N70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N70 C72 H72A 109.5 . . ?
N70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
O70 C73 N70 131.0(6) . . ?
O70 C73 H73 114.5 . . ?
N70 C73 H73 114.5 . . ?

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
C3 H3 N151 0.95 2.55 3.473(4) 164.2 1_545
C13 H13 N51 0.95 2.66 3.574(4) 161.9 1_565

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.075

# Attachment '2.cif'

data_6504sadabs
_database_code_depnum_ccdc_archive 'CCDC 739790'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 N8 Zn, 2(C3 H7 N O)'
_chemical_formula_sum            'C46 H38 N10 O2 Zn'
_chemical_formula_weight         828.23

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           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.7667(16)
_cell_length_b                   17.478(2)
_cell_length_c                   20.151(3)
_cell_angle_alpha                112.292(2)
_cell_angle_beta                 95.972(2)
_cell_angle_gamma                98.064(2)
_cell_volume                     4058.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'reddish purple'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_T_max  0.9865
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'FR591 Mo rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Apex II, Bruker AXS'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104762
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         26.45
_reflns_number_total             16646
_reflns_number_gt                14267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2009)'
_computing_publication_material  ?

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

Several restraints on geometry and displacement parameters were used
to model the disorder of the non-coordinating pyridyl groups and
dimethylformamide molecules. Standard similar distance (SADI) restraints
were applied to the 1,2- and 1,3-distances. Restraints toward isotropy
(ISOR) and rigid bond (DELU) restraints were applied to the ADPs.
;

_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)+(0.0281P)²+5.1758P] 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         16646
_refine_ls_number_parameters     1276
_refine_ls_number_restraints     723
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.0923
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      3.782
_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 0.88536(7) 0.78758(5) 0.23184(4) 0.0149(2) Uani 1 1 d . . .
N21 N 0.8880(5) 0.9153(4) 0.2805(3) 0.0165(12) Uani 1 1 d . . .
N22 N 0.7469(5) 0.7671(4) 0.2723(3) 0.0175(12) Uani 1 1 d . . .
N23 N 1.0470(5) 0.8151(4) 0.2262(3) 0.0176(12) Uani 1 1 d . A .
N24 N 0.9021(5) 0.6658(4) 0.2156(3) 0.0165(12) Uani 1 1 d . . .
C1 C 0.9690(6) 0.9792(4) 0.2858(4) 0.0173(14) Uani 1 1 d . . .
C2 C 0.9340(6) 1.0590(4) 0.3149(4) 0.0198(15) Uani 1 1 d . . .
H2 H 0.9752 1.1130 0.3249 0.024 Uiso 1 1 calc R . .
C3 C 0.8317(6) 1.0423(4) 0.3250(4) 0.0191(15) Uani 1 1 d . . .
H3 H 0.7870 1.0821 0.3430 0.023 Uiso 1 1 calc R . .
C4 C 0.8032(6) 0.9519(4) 0.3033(4) 0.0166(14) Uani 1 1 d . . .
C5 C 0.7042(6) 0.9091(4) 0.3083(4) 0.0172(14) Uani 1 1 d . . .
C6 C 0.6804(6) 0.8235(4) 0.2959(4) 0.0183(15) Uani 1 1 d . . .
C7 C 0.5825(6) 0.7822(5) 0.3082(4) 0.0238(16) Uani 1 1 d . . .
H7 H 0.5229 0.8070 0.3236 0.029 Uiso 1 1 calc R . .
C8 C 0.5921(6) 0.7015(5) 0.2936(4) 0.0236(16) Uani 1 1 d . . .
H8 H 0.5411 0.6592 0.2979 0.028 Uiso 1 1 calc R . .
C9 C 0.6944(6) 0.6918(4) 0.2703(4) 0.0190(15) Uani 1 1 d . . .
C10 C 0.7330(6) 0.6163(4) 0.2484(4) 0.0179(14) Uani 1 1 d . . .
C11 C 0.8299(6) 0.6043(4) 0.2223(4) 0.0173(14) Uani 1 1 d . . .
C12 C 0.8663(6) 0.5254(5) 0.1959(4) 0.0219(16) Uani 1 1 d . . .
H12 H 0.8312 0.4732 0.1950 0.026 Uiso 1 1 calc R . .
C13 C 0.9602(6) 0.5396(5) 0.1728(4) 0.0208(15) Uani 1 1 d . . .
H13 H 1.0030 0.4992 0.1520 0.025 Uiso 1 1 calc R . .
C14 C 0.9828(6) 0.6280(4) 0.1858(4) 0.0167(14) Uani 1 1 d . A .
C15 C 1.0771(6) 0.6692(4) 0.1735(4) 0.0168(14) Uani 1 1 d D . .
C16 C 1.1071(6) 0.7567(5) 0.1945(4) 0.0176(14) Uani 1 1 d . A .
C17 C 1.2081(6) 0.7990(5) 0.1862(4) 0.0219(16) Uani 1 1 d . . .
H17 H 1.2644 0.7730 0.1659 0.026 Uiso 1 1 calc R A .
C18 C 1.2066(6) 0.8823(5) 0.2127(4) 0.0217(16) Uani 1 1 d . A .
H18 H 1.2621 0.9260 0.2149 0.026 Uiso 1 1 calc R . .
C19 C 1.1049(6) 0.8924(5) 0.2370(4) 0.0188(15) Uani 1 1 d . . .
C20 C 1.0689(6) 0.9688(4) 0.2649(4) 0.0176(14) Uani 1 1 d . A .
N51 N 0.4692(5) 1.0658(4) 0.3701(4) 0.0255(14) Uani 1 1 d . . .
C52 C 0.5025(6) 1.0465(5) 0.3059(5) 0.0254(17) Uani 1 1 d . . .
H52 H 0.4740 1.0697 0.2739 0.031 Uiso 1 1 calc R . .
C53 C 0.5760(6) 0.9948(5) 0.2833(4) 0.0241(16) Uani 1 1 d . . .
H53 H 0.5962 0.9827 0.2369 0.029 Uiso 1 1 calc R . .
C54 C 0.6197(6) 0.9607(4) 0.3296(4) 0.0177(14) Uani 1 1 d . . .
C55 C 0.5839(6) 0.9787(5) 0.3959(4) 0.0209(15) Uani 1 1 d . . .
H55 H 0.6097 0.9555 0.4286 0.025 Uiso 1 1 calc R . .
C56 C 0.5095(6) 1.0311(5) 0.4132(4) 0.0237(16) Uani 1 1 d . . .
H56 H 0.4859 1.0430 0.4586 0.028 Uiso 1 1 calc R . .
N101 N 0.5179(5) 0.4146(4) 0.2663(3) 0.0173(12) Uani 1 1 d . . .
C102 C 0.4987(6) 0.4391(5) 0.2115(4) 0.0208(15) Uani 1 1 d . . .
H102 H 0.4345 0.4120 0.1770 0.025 Uiso 1 1 calc R . .
C103 C 0.5676(6) 0.5019(5) 0.2024(4) 0.0217(16) Uani 1 1 d . . .
H103 H 0.5504 0.5170 0.1626 0.026 Uiso 1 1 calc R . .
C104 C 0.6625(6) 0.5427(4) 0.2525(4) 0.0181(15) Uani 1 1 d . . .
C105 C 0.6847(6) 0.5153(4) 0.3080(4) 0.0196(15) Uani 1 1 d . . .
H105 H 0.7496 0.5396 0.3423 0.024 Uiso 1 1 calc R . .
C106 C 0.6104(6) 0.4519(4) 0.3128(4) 0.0191(15) Uani 1 1 d . . .
H106 H 0.6264 0.4342 0.3512 0.023 Uiso 1 1 calc R . .
N151 N 1.2847(12) 0.5161(8) 0.0528(9) 0.033(4) Uani 0.59(2) 1 d PDU A 1
C152 C 1.1898(15) 0.5232(10) 0.0207(11) 0.036(4) Uani 0.59(2) 1 d PDU A 1
H152 H 1.1685 0.4932 -0.0304 0.043 Uiso 0.59(2) 1 calc PR A 1
C153 C 1.1236(17) 0.5717(12) 0.0590(10) 0.026(4) Uani 0.59(2) 1 d PDU A 1
H153 H 1.0578 0.5758 0.0350 0.032 Uiso 0.59(2) 1 calc PR A 1
C154 C 1.1546(19) 0.6142(17) 0.1324(12) 0.020(6) Uani 0.59(2) 1 d PDU A 1
C155 C 1.2505(12) 0.6109(9) 0.1681(9) 0.022(3) Uani 0.59(2) 1 d PDU A 1
H155 H 1.2726 0.6411 0.2192 0.026 Uiso 0.59(2) 1 calc PR A 1
C156 C 1.3134(12) 0.5608(10) 0.1250(10) 0.032(4) Uani 0.59(2) 1 d PDU A 1
H156 H 1.3808 0.5580 0.1479 0.038 Uiso 0.59(2) 1 calc PR A 1
N11' N 1.3041(14) 0.5147(12) 0.0911(11) 0.025(5) Uani 0.41(2) 1 d PDU A 2
C12' C 1.227(2) 0.5230(14) 0.0442(14) 0.027(5) Uani 0.41(2) 1 d PDU A 2
H12' H 1.2243 0.4942 -0.0067 0.032 Uiso 0.41(2) 1 calc PR A 2
C13' C 1.152(2) 0.5723(19) 0.0685(16) 0.031(7) Uani 0.41(2) 1 d PDU A 2
H13' H 1.0992 0.5758 0.0333 0.037 Uiso 0.41(2) 1 calc PR A 2
C14' C 1.149(3) 0.618(2) 0.1426(16) 0.015(8) Uani 0.41(2) 1 d PDU A 2
C15' C 1.221(2) 0.6051(16) 0.1889(15) 0.037(6) Uani 0.41(2) 1 d PDU A 2
H15' H 1.2202 0.6296 0.2397 0.045 Uiso 0.41(2) 1 calc PR A 2
C16' C 1.3015(18) 0.5540(14) 0.1618(14) 0.035(6) Uani 0.41(2) 1 d PDU A 2
H16' H 1.3538 0.5487 0.1960 0.042 Uiso 0.41(2) 1 calc PR A 2
N201 N 1.2769(5) 1.1873(4) 0.2704(3) 0.0179(12) Uani 1 1 d . . .
C202 C 1.2995(6) 1.1531(4) 0.3179(4) 0.0192(15) Uani 1 1 d . . .
H202 H 1.3634 1.1782 0.3529 0.023 Uiso 1 1 calc R . .
C203 C 1.2350(6) 1.0829(4) 0.3190(4) 0.0193(15) Uani 1 1 d . A .
H203 H 1.2550 1.0605 0.3536 0.023 Uiso 1 1 calc R . .
C204 C 1.1412(6) 1.0460(4) 0.2688(4) 0.0180(14) Uani 1 1 d . . .
C205 C 1.1147(6) 1.0826(5) 0.2205(5) 0.0273(18) Uani 1 1 d . A .
H205 H 1.0496 1.0602 0.1864 0.033 Uiso 1 1 calc R . .
C206 C 1.1846(6) 1.1522(5) 0.2230(5) 0.0254(17) Uani 1 1 d . . .
H206 H 1.1662 1.1763 0.1893 0.030 Uiso 1 1 calc R A .
Zn2 Zn 0.39170(6) 0.29997(5) 0.27114(4) 0.0149(2) Uani 1 1 d . . .
N31 N 0.4226(5) 0.2337(4) 0.1681(3) 0.0163(12) Uani 1 1 d . . .
N32 N 0.2621(5) 0.3337(4) 0.2259(3) 0.0154(12) Uani 1 1 d . . .
N33 N 0.5252(5) 0.2716(3) 0.3164(3) 0.0152(12) Uani 1 1 d . . .
N34 N 0.3604(5) 0.3663(4) 0.3743(3) 0.0152(12) Uani 1 1 d . . .
C21 C 0.5090(6) 0.1961(4) 0.1522(4) 0.0197(15) Uani 1 1 d . B .
C22 C 0.5058(7) 0.1618(5) 0.0744(4) 0.0264(17) Uani 1 1 d . . .
H22 H 0.5555 0.1314 0.0489 0.032 Uiso 1 1 calc R . .
C23 C 0.4188(7) 0.1810(5) 0.0447(4) 0.0242(16) Uani 1 1 d . . .
H23 H 0.3959 0.1669 -0.0056 0.029 Uiso 1 1 calc R . .
C24 C 0.3671(6) 0.2269(4) 0.1037(4) 0.0181(14) Uani 1 1 d . . .
C25 C 0.2772(6) 0.2636(4) 0.0966(4) 0.0170(14) Uani 1 1 d . . .
C26 C 0.2286(6) 0.3126(4) 0.1534(4) 0.0165(14) Uani 1 1 d . . .
C27 C 0.1322(6) 0.3444(5) 0.1439(4) 0.0221(16) Uani 1 1 d . . .
H27 H 0.0936 0.3397 0.0991 0.027 Uiso 1 1 calc R . .
C28 C 0.1072(6) 0.3825(5) 0.2112(4) 0.0219(16) Uani 1 1 d . . .
H28 H 0.0476 0.4091 0.2223 0.026 Uiso 1 1 calc R . .
C29 C 0.1883(6) 0.3748(4) 0.2625(4) 0.0171(14) Uani 1 1 d . . .
C30 C 0.1897(6) 0.4033(4) 0.3380(4) 0.0166(14) Uani 1 1 d . . .
C31 C 0.2681(6) 0.3968(4) 0.3891(4) 0.0160(14) Uani 1 1 d . . .
C32 C 0.2614(6) 0.4186(4) 0.4651(4) 0.0181(14) Uani 1 1 d . . .
H32 H 0.2060 0.4415 0.4894 0.022 Uiso 1 1 calc R . .
C33 C 0.3494(6) 0.4003(4) 0.4949(4) 0.0178(14) Uani 1 1 d . . .
H33 H 0.3673 0.4078 0.5442 0.021 Uiso 1 1 calc R . .
C34 C 0.4110(6) 0.3669(4) 0.4377(4) 0.0156(14) Uani 1 1 d . . .
C35 C 0.5056(6) 0.3355(4) 0.4455(4) 0.0157(14) Uani 1 1 d . . .
C36 C 0.5609(6) 0.2948(4) 0.3890(4) 0.0154(14) Uani 1 1 d . . .
C37 C 0.6640(6) 0.2715(4) 0.3990(4) 0.0185(14) Uani 1 1 d . . .
H37 H 0.7065 0.2813 0.4441 0.022 Uiso 1 1 calc R . .
C38 C 0.6880(6) 0.2334(5) 0.3321(4) 0.0199(15) Uani 1 1 d . . .
H38 H 0.7507 0.2109 0.3211 0.024 Uiso 1 1 calc R . .
C39 C 0.6006(6) 0.2331(4) 0.2801(4) 0.0174(14) Uani 1 1 d . B .
C40 C 0.5920(6) 0.1965(5) 0.2042(4) 0.0198(15) Uani 1 1 d D . .
N251 N 0.1674(5) 0.2298(4) -0.1228(3) 0.0186(13) Uani 1 1 d . . .
C252 C 0.2250(7) 0.3024(5) -0.0740(5) 0.0284(18) Uani 1 1 d . . .
H252 H 0.2436 0.3473 -0.0889 0.034 Uiso 1 1 calc R . .
C253 C 0.2591(7) 0.3157(5) -0.0026(5) 0.0309(19) Uani 1 1 d . . .
H253 H 0.3002 0.3688 0.0304 0.037 Uiso 1 1 calc R . .
C254 C 0.2336(6) 0.2518(4) 0.0209(4) 0.0181(15) Uani 1 1 d . . .
C255 C 0.1715(8) 0.1766(5) -0.0295(4) 0.033(2) Uani 1 1 d . . .
H255 H 0.1504 0.1312 -0.0157 0.039 Uiso 1 1 calc R . .
C256 C 0.1406(8) 0.1683(5) -0.1000(5) 0.034(2) Uani 1 1 d . . .
H256 H 0.0981 0.1162 -0.1340 0.040 Uiso 1 1 calc R . .
N301 N -0.0755(5) 0.5161(5) 0.4207(4) 0.0278(15) Uani 1 1 d . . .
C302 C -0.0876(7) 0.4337(6) 0.3796(5) 0.0317(19) Uani 1 1 d . . .
H302 H -0.1571 0.3997 0.3687 0.038 Uiso 1 1 calc R . .
C303 C -0.0052(6) 0.3949(5) 0.3520(5) 0.0270(17) Uani 1 1 d . . .
H303 H -0.0190 0.3361 0.3230 0.032 Uiso 1 1 calc R . .
C304 C 0.0977(6) 0.4424(5) 0.3667(4) 0.0184(14) Uani 1 1 d . . .
C305 C 0.1117(6) 0.5281(5) 0.4104(4) 0.0214(15) Uani 1 1 d . . .
H305 H 0.1806 0.5634 0.4229 0.026 Uiso 1 1 calc R . .
C306 C 0.0240(7) 0.5612(5) 0.4356(4) 0.0256(17) Uani 1 1 d . . .
H306 H 0.0354 0.6198 0.4654 0.031 Uiso 1 1 calc R . .
N351 N 0.6401(5) 0.3465(5) 0.6546(4) 0.0309(16) Uani 1 1 d . . .
C352 C 0.6075(6) 0.2735(5) 0.5960(4) 0.0261(17) Uani 1 1 d . . .
H352 H 0.6161 0.2229 0.6013 0.031 Uiso 1 1 calc R . .
C353 C 0.5623(6) 0.2672(5) 0.5286(4) 0.0209(15) Uani 1 1 d . . .
H353 H 0.5404 0.2137 0.4891 0.025 Uiso 1 1 calc R . .
C354 C 0.5489(5) 0.3407(4) 0.5188(4) 0.0168(14) Uani 1 1 d . . .
C355 C 0.5796(6) 0.4167(5) 0.5800(4) 0.0225(16) Uani 1 1 d . . .
H355 H 0.5700 0.4682 0.5768 0.027 Uiso 1 1 calc R . .
C356 C 0.6242(6) 0.4158(6) 0.6451(5) 0.0295(19) Uani 1 1 d . . .
H356 H 0.6449 0.4682 0.6860 0.035 Uiso 1 1 calc R . .
N401 N 0.869(3) 0.096(2) 0.1370(19) 0.032(7) Uani 0.39(6) 1 d PDU B 1
C402 C 0.780(3) 0.0466(19) 0.1194(15) 0.022(7) Uani 0.39(6) 1 d PDU B 1
H402 H 0.7746 -0.0118 0.0915 0.026 Uiso 0.39(6) 1 calc PR B 1
C403 C 0.685(3) 0.078(2) 0.141(3) 0.024(8) Uani 0.39(6) 1 d PDU B 1
H403 H 0.6165 0.0413 0.1275 0.028 Uiso 0.39(6) 1 calc PR B 1
C404 C 0.699(3) 0.163(3) 0.183(3) 0.020(9) Uani 0.39(6) 1 d PDU B 1
C405 C 0.795(3) 0.215(2) 0.197(3) 0.022(8) Uani 0.39(6) 1 d PDU B 1
H405 H 0.8043 0.2743 0.2219 0.026 Uiso 0.39(6) 1 calc PR B 1
C406 C 0.880(2) 0.178(3) 0.1745(19) 0.027(7) Uani 0.39(6) 1 d PDU B 1
H406 H 0.9489 0.2121 0.1863 0.033 Uiso 0.39(6) 1 calc PR B 1
N41' N 0.843(3) 0.057(3) 0.1286(13) 0.055(8) Uani 0.61(6) 1 d PDU B 2
C42' C 0.733(3) 0.016(2) 0.1162(10) 0.044(7) Uani 0.61(6) 1 d PDU B 2
H42' H 0.7154 -0.0433 0.0922 0.053 Uiso 0.61(6) 1 calc PR B 2
C43' C 0.651(3) 0.0591(17) 0.1372(16) 0.029(6) Uani 0.61(6) 1 d PDU B 2
H43' H 0.5793 0.0289 0.1279 0.035 Uiso 0.61(6) 1 calc PR B 2
C44' C 0.674(2) 0.1463(18) 0.172(2) 0.016(6) Uani 0.61(6) 1 d PDU B 2
C45' C 0.781(2) 0.186(2) 0.1833(17) 0.027(5) Uani 0.61(6) 1 d PDU B 2
H45' H 0.8001 0.2455 0.2070 0.032 Uiso 0.61(6) 1 calc PR B 2
C46' C 0.859(2) 0.139(3) 0.1606(16) 0.041(7) Uani 0.61(6) 1 d PDU B 2
H46' H 0.9300 0.1697 0.1688 0.049 Uiso 0.61(6) 1 calc PR B 2
O41 O 0.1448(5) 0.7791(4) 0.5177(3) 0.0314(13) Uani 1 1 d . . .
N41 N 0.1682(6) 0.8223(4) 0.4260(4) 0.0263(15) Uani 1 1 d . . .
C41 C 0.1763(7) 0.8328(5) 0.4954(4) 0.0271(17) Uani 1 1 d . . .
H41 H 0.2097 0.8871 0.5310 0.033 Uiso 1 1 calc R . .
C42 C 0.2040(9) 0.8914(6) 0.4052(5) 0.042(2) Uani 1 1 d . . .
H42A H 0.1418 0.9049 0.3822 0.063 Uiso 1 1 calc R . .
H42B H 0.2537 0.8748 0.3708 0.063 Uiso 1 1 calc R . .
H42C H 0.2405 0.9410 0.4486 0.063 Uiso 1 1 calc R . .
C43 C 0.1185(7) 0.7413(6) 0.3681(5) 0.0317(19) Uani 1 1 d . . .
H43A H 0.0981 0.7004 0.3891 0.048 Uiso 1 1 calc R . .
H43B H 0.1696 0.7214 0.3353 0.048 Uiso 1 1 calc R . .
H43C H 0.0544 0.7473 0.3407 0.048 Uiso 1 1 calc R . .
O61 O 0.3057(5) 0.1025(4) 0.5012(3) 0.0370(15) Uani 1 1 d . . .
N61 N 0.1723(6) 0.1766(4) 0.5310(4) 0.0295(15) Uani 1 1 d . . .
C61 C 0.2700(7) 0.1673(6) 0.5156(5) 0.0303(18) Uani 1 1 d . . .
H61 H 0.3158 0.2152 0.5157 0.036 Uiso 1 1 calc R . .
C62 C 0.1362(8) 0.2561(6) 0.5480(6) 0.040(2) Uani 1 1 d . . .
H62A H 0.1906 0.2966 0.5410 0.060 Uiso 1 1 calc R . .
H62B H 0.1250 0.2784 0.5987 0.060 Uiso 1 1 calc R . .
H62C H 0.0686 0.2470 0.5157 0.060 Uiso 1 1 calc R . .
C63 C 0.0982(8) 0.1073(6) 0.5339(6) 0.044(2) Uani 1 1 d . . .
H63A H 0.1357 0.0611 0.5306 0.066 Uiso 1 1 calc R . .
H63B H 0.0383 0.0875 0.4930 0.066 Uiso 1 1 calc R . .
H63C H 0.0707 0.1266 0.5799 0.066 Uiso 1 1 calc R . .
O71 O 0.5680(11) 0.5710(14) 0.0747(9) 0.097(8) Uani 0.609(12) 1 d PDU C 1
N71 N 0.4754(16) 0.6553(14) 0.0420(10) 0.072(6) Uani 0.609(12) 1 d PDU C 1
C71 C 0.5062(16) 0.5817(17) 0.0304(13) 0.067(7) Uani 0.609(12) 1 d PDU C 1
H71 H 0.4782 0.5356 -0.0148 0.081 Uiso 0.609(12) 1 calc PR C 1
C72 C 0.507(3) 0.730(3) 0.1121(17) 0.107(16) Uani 0.609(12) 1 d PDU C 1
H72A H 0.5646 0.7204 0.1427 0.160 Uiso 0.609(12) 1 calc PR C 1
H72B H 0.4450 0.7380 0.1370 0.160 Uiso 0.609(12) 1 calc PR C 1
H72C H 0.5326 0.7797 0.1031 0.160 Uiso 0.609(12) 1 calc PR C 1
C73 C 0.395(3) 0.6613(19) -0.0105(16) 0.071(9) Uani 0.609(12) 1 d PDU C 1
H73A H 0.3796 0.6091 -0.0547 0.107 Uiso 0.609(12) 1 calc PR C 1
H73B H 0.4213 0.7090 -0.0226 0.107 Uiso 0.609(12) 1 calc PR C 1
H73C H 0.3291 0.6700 0.0100 0.107 Uiso 0.609(12) 1 calc PR C 1
O71' O 0.454(2) 0.8722(16) 0.1037(12) 0.073(7) Uani 0.391(12) 1 d PDU C 2
N71' N 0.465(2) 0.7329(18) 0.0764(17) 0.055(8) Uani 0.391(12) 1 d PDU C 2
C71' C 0.494(3) 0.816(2) 0.1171(16) 0.059(8) Uani 0.391(12) 1 d PDU C 2
H71' H 0.5481 0.8340 0.1590 0.070 Uiso 0.391(12) 1 calc PR C 2
C72' C 0.379(4) 0.699(3) 0.013(2) 0.065(12) Uani 0.391(12) 1 d PDU C 2
H72D H 0.3506 0.7459 0.0069 0.098 Uiso 0.391(12) 1 calc PR C 2
H72E H 0.3212 0.6616 0.0205 0.098 Uiso 0.391(12) 1 calc PR C 2
H72F H 0.4071 0.6678 -0.0305 0.098 Uiso 0.391(12) 1 calc PR C 2
C73' C 0.514(4) 0.673(4) 0.097(4) 0.085(18) Uani 0.391(12) 1 d PDU C 2
H73D H 0.5603 0.7034 0.1450 0.127 Uiso 0.391(12) 1 calc PR C 2
H73E H 0.5566 0.6453 0.0611 0.127 Uiso 0.391(12) 1 calc PR C 2
H73F H 0.4574 0.6310 0.1003 0.127 Uiso 0.391(12) 1 calc PR C 2
O81 O 0.4240(16) 0.9491(14) 0.1013(10) 0.091(6) Uani 0.609(12) 1 d PDU C 1
N81 N 0.251(2) 0.9362(13) 0.0587(11) 0.063(6) Uani 0.609(12) 1 d PDU C 1
C81 C 0.343(2) 0.9827(17) 0.0946(13) 0.071(7) Uani 0.609(12) 1 d PDU C 1
H81 H 0.3505 1.0422 0.1160 0.085 Uiso 0.609(12) 1 calc PR C 1
C82 C 0.228(3) 0.8464(15) 0.0228(16) 0.090(11) Uani 0.609(12) 1 d PDU C 1
H82A H 0.2894 0.8239 0.0359 0.135 Uiso 0.609(12) 1 calc PR C 1
H82B H 0.2142 0.8298 -0.0300 0.135 Uiso 0.609(12) 1 calc PR C 1
H82C H 0.1644 0.8238 0.0380 0.135 Uiso 0.609(12) 1 calc PR C 1
C83 C 0.158(3) 0.975(3) 0.0537(19) 0.104(16) Uani 0.609(12) 1 d PDU C 1
H83A H 0.1800 1.0365 0.0761 0.156 Uiso 0.609(12) 1 calc PR C 1
H83B H 0.1042 0.9572 0.0791 0.156 Uiso 0.609(12) 1 calc PR C 1
H83C H 0.1263 0.9571 0.0024 0.156 Uiso 0.609(12) 1 calc PR C 1
O81' O 0.0902(18) 1.0491(11) 0.0410(10) 0.051(6) Uani 0.391(12) 1 d PDU C 2
N81' N 0.171(4) 0.938(2) 0.037(2) 0.063(11) Uani 0.391(12) 1 d PDU C 2
C81' C 0.088(3) 0.9727(16) 0.0242(16) 0.046(7) Uani 0.391(12) 1 d PDU C 2
H81' H 0.0218 0.9354 0.0001 0.055 Uiso 0.391(12) 1 calc PR C 2
C82' C 0.277(3) 0.990(3) 0.069(2) 0.060(9) Uani 0.391(12) 1 d PDU C 2
H82D H 0.2716 1.0497 0.0872 0.091 Uiso 0.391(12) 1 calc PR C 2
H82E H 0.3239 0.9787 0.0320 0.091 Uiso 0.391(12) 1 calc PR C 2
H82F H 0.3080 0.9774 0.1094 0.091 Uiso 0.391(12) 1 calc PR C 2
C83' C 0.153(4) 0.848(2) 0.012(3) 0.076(14) Uani 0.391(12) 1 d PDU C 2
H83D H 0.0759 0.8246 -0.0042 0.114 Uiso 0.391(12) 1 calc PR C 2
H83E H 0.1799 0.8325 0.0515 0.114 Uiso 0.391(12) 1 calc PR C 2
H83F H 0.1910 0.8248 -0.0291 0.114 Uiso 0.391(12) 1 calc PR C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N21 2.064(6) . ?
Zn1 N22 2.064(6) . ?
Zn1 N24 2.073(6) . ?
Zn1 N23 2.077(6) . ?
Zn1 N251 2.121(6) 2_665 ?
N21 C4 1.366(9) . ?
N21 C1 1.375(9) . ?
N22 C6 1.373(9) . ?
N22 C9 1.374(9) . ?
N23 C16 1.366(9) . ?
N23 C19 1.373(9) . ?
N24 C14 1.370(9) . ?
N24 C11 1.371(9) . ?
C1 C20 1.399(10) . ?
C1 C2 1.448(10) . ?
C2 C3 1.353(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(10) . ?
C5 C6 1.403(10) . ?
C5 C54 1.496(10) . ?
C6 C7 1.445(10) . ?
C7 C8 1.354(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.444(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(10) . ?
C10 C11 1.405(10) . ?
C10 C104 1.498(9) . ?
C11 C12 1.442(10) . ?
C12 C13 1.355(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.447(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.408(10) . ?
C15 C14' 1.40(3) . ?
C15 C16 1.406(10) . ?
C15 C154 1.56(2) . ?
C16 C17 1.451(10) . ?
C17 C18 1.351(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.446(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(10) . ?
C20 C204 1.495(9) . ?
N51 C56 1.335(10) . ?
N51 C52 1.338(11) . ?
C52 C53 1.385(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.393(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.394(10) . ?
C55 C56 1.391(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
N101 C106 1.337(10) . ?
N101 C102 1.338(10) . ?
N101 Zn2 2.429(6) . ?
C102 C103 1.390(10) . ?
C102 H102 0.9500 . ?
C103 C104 1.397(11) . ?
C103 H103 0.9500 . ?
C104 C105 1.393(10) . ?
C105 C106 1.392(10) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
N151 C156 1.34(2) . ?
N151 C152 1.36(2) . ?
C152 C153 1.37(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.36(3) . ?
C153 H153 0.9500 . ?
C154 C155 1.37(2) . ?
C155 C156 1.39(2) . ?
C155 H155 0.9500 . ?
C156 H156 0.9500 . ?
N11' C16' 1.33(3) . ?
N11' C12' 1.35(3) . ?
C12' C13' 1.38(3) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.41(3) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.34(3) . ?
C15' C16' 1.47(3) . ?
C15' H15' 0.9500 . ?
C16' H16' 0.9500 . ?
N201 C202 1.335(9) . ?
N201 C206 1.339(10) . ?
N201 Zn2 2.278(6) 1_665 ?
C202 C203 1.387(10) . ?
C202 H202 0.9500 . ?
C203 C204 1.381(11) . ?
C203 H203 0.9500 . ?
C204 C205 1.390(10) . ?
C205 C206 1.387(11) . ?
C205 H205 0.9500 . ?
C206 H206 0.9500 . ?
Zn2 N33 2.059(6) . ?
Zn2 N31 2.069(6) . ?
Zn2 N32 2.070(6) . ?
Zn2 N34 2.073(6) . ?
Zn2 N201 2.279(6) 1_445 ?
N31 C24 1.366(10) . ?
N31 C21 1.368(9) . ?
N32 C26 1.367(9) . ?
N32 C29 1.371(9) . ?
N33 C36 1.366(9) . ?
N33 C39 1.368(9) . ?
N34 C34 1.365(9) . ?
N34 C31 1.374(9) . ?
C21 C40 1.408(11) . ?
C21 C22 1.445(11) . ?
C22 C23 1.350(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.443(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.411(10) . ?
C25 C26 1.409(10) . ?
C25 C254 1.494(10) . ?
C26 C27 1.443(10) . ?
C27 C28 1.360(11) . ?
C27 H27 0.9500 . ?
C28 C29 1.442(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(10) . ?
C30 C31 1.408(10) . ?
C30 C304 1.499(9) . ?
C31 C32 1.446(10) . ?
C32 C33 1.353(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.447(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.414(10) . ?
C35 C36 1.412(10) . ?
C35 C354 1.487(10) . ?
C36 C37 1.448(10) . ?
C37 C38 1.349(11) . ?
C37 H37 0.9500 . ?
C38 C39 1.446(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.402(10) . ?
C40 C44' 1.50(2) . ?
C40 C404 1.59(4) . ?
N251 C252 1.327(10) . ?
N251 C256 1.339(10) . ?
N251 Zn1 2.121(6) 2_665 ?
C252 C253 1.378(12) . ?
C252 H252 0.9500 . ?
C253 C254 1.383(11) . ?
C253 H253 0.9500 . ?
C254 C255 1.383(11) . ?
C255 C256 1.380(12) . ?
C255 H255 0.9500 . ?
C256 H256 0.9500 . ?
N301 C306 1.335(11) . ?
N301 C302 1.338(11) . ?
C302 C303 1.382(11) . ?
C302 H302 0.9500 . ?
C303 C304 1.389(11) . ?
C303 H303 0.9500 . ?
C304 C305 1.394(10) . ?
C305 C306 1.387(10) . ?
C305 H305 0.9500 . ?
C306 H306 0.9500 . ?
N351 C356 1.335(12) . ?
N351 C352 1.342(11) . ?
C352 C353 1.376(11) . ?
C352 H352 0.9500 . ?
C353 C354 1.401(10) . ?
C353 H353 0.9500 . ?
C354 C355 1.395(10) . ?
C355 C356 1.381(12) . ?
C355 H355 0.9500 . ?
C356 H356 0.9500 . ?
N401 C402 1.26(5) . ?
N401 C406 1.31(3) . ?
C402 C403 1.43(4) . ?
C402 H402 0.9500 . ?
C403 C404 1.39(4) . ?
C403 H403 0.9500 . ?
C404 C405 1.35(4) . ?
C405 C406 1.36(4) . ?
C405 H405 0.9500 . ?
C406 H406 0.9500 . ?
N41' C46' 1.31(3) . ?
N41' C42' 1.43(3) . ?
C42' C43' 1.38(3) . ?
C42' H42' 0.9500 . ?
C43' C44' 1.39(3) . ?
C43' H43' 0.9500 . ?
C44' C45' 1.40(3) . ?
C45' C46' 1.38(3) . ?
C45' H45' 0.9500 . ?
C46' H46' 0.9500 . ?
O41 C41 1.224(10) . ?
N41 C41 1.331(10) . ?
N41 C42 1.452(11) . ?
N41 C43 1.453(11) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O61 C61 1.224(10) . ?
N61 C61 1.333(11) . ?
N61 C63 1.451(11) . ?
N61 C62 1.453(11) . ?
C61 H61 0.9500 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
O71 C71 1.22(2) . ?
N71 C71 1.34(3) . ?
N71 C73 1.44(3) . ?
N71 C72 1.48(3) . ?
C71 H71 0.9500 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
O71' C71' 1.27(3) . ?
N71' C71' 1.34(4) . ?
N71' C73' 1.45(4) . ?
N71' C72' 1.46(4) . ?
C71' H71' 0.9500 . ?
C72' H72D 0.9800 . ?
C72' H72E 0.9800 . ?
C72' H72F 0.9800 . ?
C73' H73D 0.9800 . ?
C73' H73E 0.9800 . ?
C73' H73F 0.9800 . ?
O81 C81 1.28(3) . ?
N81 C81 1.29(3) . ?
N81 C82 1.43(3) . ?
N81 C83 1.47(3) . ?
C81 H81 0.9500 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
O81' C81' 1.24(3) . ?
N81' C81' 1.34(4) . ?
N81' C83' 1.43(4) . ?
N81' C82' 1.46(4) . ?
C81' H81' 0.9500 . ?
C82' H82D 0.9800 . ?
C82' H82E 0.9800 . ?
C82' H82F 0.9800 . ?
C83' H83D 0.9800 . ?
C83' H83E 0.9800 . ?
C83' H83F 0.9800 . ?

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
N21 Zn1 N22 88.5(2) . . ?
N21 Zn1 N24 162.3(2) . . ?
N22 Zn1 N24 88.2(2) . . ?
N21 Zn1 N23 88.8(2) . . ?
N22 Zn1 N23 160.8(2) . . ?
N24 Zn1 N23 88.7(2) . . ?
N21 Zn1 N251 97.8(2) . 2_665 ?
N22 Zn1 N251 105.2(2) . 2_665 ?
N24 Zn1 N251 99.9(2) . 2_665 ?
N23 Zn1 N251 94.0(2) . 2_665 ?
C4 N21 C1 106.6(6) . . ?
C4 N21 Zn1 126.1(5) . . ?
C1 N21 Zn1 126.6(5) . . ?
C6 N22 C9 106.2(6) . . ?
C6 N22 Zn1 125.8(5) . . ?
C9 N22 Zn1 127.2(5) . . ?
C16 N23 C19 106.9(6) . . ?
C16 N23 Zn1 125.1(5) . . ?
C19 N23 Zn1 126.3(5) . . ?
C14 N24 C11 106.6(6) . . ?
C14 N24 Zn1 125.0(5) . . ?
C11 N24 Zn1 127.8(5) . . ?
N21 C1 C20 125.4(6) . . ?
N21 C1 C2 109.5(6) . . ?
C20 C1 C2 125.1(6) . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
C2 C3 C4 106.8(6) . . ?
C2 C3 H3 126.6 . . ?
C4 C3 H3 126.6 . . ?
N21 C4 C5 125.4(6) . . ?
N21 C4 C3 109.9(6) . . ?
C5 C4 C3 124.6(6) . . ?
C6 C5 C4 125.2(7) . . ?
C6 C5 C54 118.5(6) . . ?
C4 C5 C54 116.3(6) . . ?
N22 C6 C5 125.4(6) . . ?
N22 C6 C7 110.0(6) . . ?
C5 C6 C7 124.7(7) . . ?
C8 C7 C6 106.9(7) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 107.0(6) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N22 C9 C10 125.6(7) . . ?
N22 C9 C8 109.9(6) . . ?
C10 C9 C8 124.6(6) . . ?
C9 C10 C11 125.6(6) . . ?
C9 C10 C104 116.0(6) . . ?
C11 C10 C104 118.4(6) . . ?
N24 C11 C10 124.8(6) . . ?
N24 C11 C12 109.8(6) . . ?
C10 C11 C12 125.4(6) . . ?
C13 C12 C11 107.1(6) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 106.8(6) . . ?
C12 C13 H13 126.6 . . ?
C14 C13 H13 126.6 . . ?
N24 C14 C15 125.7(6) . . ?
N24 C14 C13 109.7(6) . . ?
C15 C14 C13 124.4(7) . . ?
C14' C15 C16 118.8(17) . . ?
C14' C15 C14 115.6(18) . . ?
C16 C15 C14 125.4(7) . . ?
C16 C15 C154 116.6(12) . . ?
C14 C15 C154 118.1(12) . . ?
N23 C16 C15 125.6(6) . . ?
N23 C16 C17 109.5(6) . . ?
C15 C16 C17 124.8(7) . . ?
C18 C17 C16 107.0(7) . . ?
C18 C17 H17 126.5 . . ?
C16 C17 H17 126.5 . . ?
C17 C18 C19 107.1(6) . . ?
C17 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
N23 C19 C20 125.0(7) . . ?
N23 C19 C18 109.4(6) . . ?
C20 C19 C18 125.5(7) . . ?
C1 C20 C19 126.3(7) . . ?
C1 C20 C204 116.4(6) . . ?
C19 C20 C204 117.2(6) . . ?
C56 N51 C52 116.5(7) . . ?
N51 C52 C53 124.0(7) . . ?
N51 C52 H52 118.0 . . ?
C53 C52 H52 118.0 . . ?
C52 C53 C54 119.1(7) . . ?
C52 C53 H53 120.4 . . ?
C54 C53 H53 120.4 . . ?
C53 C54 C55 117.5(7) . . ?
C53 C54 C5 120.0(7) . . ?
C55 C54 C5 122.4(7) . . ?
C56 C55 C54 118.8(7) . . ?
C56 C55 H55 120.6 . . ?
C54 C55 H55 120.6 . . ?
N51 C56 C55 124.1(7) . . ?
N51 C56 H56 117.9 . . ?
C55 C56 H56 117.9 . . ?
C106 N101 C102 117.0(6) . . ?
C106 N101 Zn2 123.8(5) . . ?
C102 N101 Zn2 119.0(5) . . ?
N101 C102 C103 123.5(7) . . ?
N101 C102 H102 118.2 . . ?
C103 C102 H102 118.2 . . ?
C102 C103 C104 119.3(7) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C105 C104 C103 117.3(7) . . ?
C105 C104 C10 122.1(7) . . ?
C103 C104 C10 120.5(7) . . ?
C106 C105 C104 119.1(7) . . ?
C106 C105 H105 120.4 . . ?
C104 C105 H105 120.4 . . ?
N101 C106 C105 123.6(7) . . ?
N101 C106 H106 118.2 . . ?
C105 C106 H106 118.2 . . ?
C156 N151 C152 117.0(14) . . ?
N151 C152 C153 122.7(17) . . ?
N151 C152 H152 118.6 . . ?
C153 C152 H152 118.6 . . ?
C154 C153 C152 118(2) . . ?
C154 C153 H153 120.9 . . ?
C152 C153 H153 120.9 . . ?
C153 C154 C155 122.1(19) . . ?
C153 C154 C15 116.3(17) . . ?
C155 C154 C15 121.6(16) . . ?
C154 C155 C156 115.9(15) . . ?
C154 C155 H155 122.1 . . ?
C156 C155 H155 122.1 . . ?
N151 C156 C155 124.1(14) . . ?
N151 C156 H156 118.0 . . ?
C155 C156 H156 118.0 . . ?
C16' N11' C12' 116.5(18) . . ?
N11' C12' C13' 122(2) . . ?
N11' C12' H12' 119.1 . . ?
C13' C12' H12' 119.1 . . ?
C12' C13' C14' 124(3) . . ?
C12' C13' H13' 118.2 . . ?
C14' C13' H13' 118.2 . . ?
C15' C14' C15 117(2) . . ?
C15' C14' C13' 115(3) . . ?
C15 C14' C13' 129(2) . . ?
C14' C15' C16' 121(3) . . ?
C14' C15' H15' 119.7 . . ?
C16' C15' H15' 119.7 . . ?
N11' C16' C15' 123(2) . . ?
N11' C16' H16' 118.6 . . ?
C15' C16' H16' 118.6 . . ?
C202 N201 C206 117.0(6) . . ?
C202 N201 Zn2 120.7(5) . 1_665 ?
C206 N201 Zn2 122.3(5) . 1_665 ?
N201 C202 C203 123.7(7) . . ?
N201 C202 H202 118.1 . . ?
C203 C202 H202 118.1 . . ?
C204 C203 C202 118.9(7) . . ?
C204 C203 H203 120.6 . . ?
C202 C203 H203 120.6 . . ?
C203 C204 C205 118.1(7) . . ?
C203 C204 C20 122.2(6) . . ?
C205 C204 C20 119.7(7) . . ?
C206 C205 C204 119.0(7) . . ?
C206 C205 H205 120.5 . . ?
C204 C205 H205 120.5 . . ?
N201 C206 C205 123.3(7) . . ?
N201 C206 H206 118.4 . . ?
C205 C206 H206 118.4 . . ?
N33 Zn2 N31 90.1(2) . . ?
N33 Zn2 N32 177.3(2) . . ?
N31 Zn2 N32 90.0(2) . . ?
N33 Zn2 N34 90.1(2) . . ?
N31 Zn2 N34 179.9(2) . . ?
N32 Zn2 N34 89.9(2) . . ?
N33 Zn2 N201 94.2(2) . 1_445 ?
N31 Zn2 N201 93.3(2) . 1_445 ?
N32 Zn2 N201 88.5(2) . 1_445 ?
N34 Zn2 N201 86.7(2) . 1_445 ?
N33 Zn2 N101 84.9(2) . . ?
N31 Zn2 N101 83.6(2) . . ?
N32 Zn2 N101 92.4(2) . . ?
N34 Zn2 N101 96.4(2) . . ?
N201 Zn2 N101 176.8(2) 1_445 . ?
C24 N31 C21 107.0(6) . . ?
C24 N31 Zn2 126.5(5) . . ?
C21 N31 Zn2 126.2(5) . . ?
C26 N32 C29 107.2(6) . . ?
C26 N32 Zn2 126.4(5) . . ?
C29 N32 Zn2 126.2(5) . . ?
C36 N33 C39 106.8(6) . . ?
C36 N33 Zn2 126.5(5) . . ?
C39 N33 Zn2 126.3(5) . . ?
C34 N34 C31 106.8(6) . . ?
C34 N34 Zn2 125.6(5) . . ?
C31 N34 Zn2 125.3(5) . . ?
N31 C21 C40 125.0(7) . . ?
N31 C21 C22 109.4(7) . . ?
C40 C21 C22 125.5(7) . . ?
C23 C22 C21 107.0(7) . . ?
C23 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
C22 C23 C24 107.2(7) . . ?
C22 C23 H23 126.4 . . ?
C24 C23 H23 126.4 . . ?
N31 C24 C25 125.1(6) . . ?
N31 C24 C23 109.4(6) . . ?
C25 C24 C23 125.3(7) . . ?
C26 C25 C24 126.7(7) . . ?
C26 C25 C254 117.6(6) . . ?
C24 C25 C254 115.6(6) . . ?
N32 C26 C25 125.2(7) . . ?
N32 C26 C27 109.5(6) . . ?
C25 C26 C27 125.2(7) . . ?
C28 C27 C26 106.9(7) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 H27 126.6 . . ?
C27 C28 C29 107.1(7) . . ?
C27 C28 H28 126.4 . . ?
C29 C28 H28 126.4 . . ?
N32 C29 C30 125.5(6) . . ?
N32 C29 C28 109.3(6) . . ?
C30 C29 C28 125.2(6) . . ?
C31 C30 C29 126.2(6) . . ?
C31 C30 C304 116.7(6) . . ?
C29 C30 C304 117.1(6) . . ?
N34 C31 C30 125.6(6) . . ?
N34 C31 C32 109.7(6) . . ?
C30 C31 C32 124.7(6) . . ?
C33 C32 C31 106.7(6) . . ?
C33 C32 H32 126.7 . . ?
C31 C32 H32 126.7 . . ?
C32 C33 C34 107.4(6) . . ?
C32 C33 H33 126.3 . . ?
C34 C33 H33 126.3 . . ?
N34 C34 C35 125.4(6) . . ?
N34 C34 C33 109.5(6) . . ?
C35 C34 C33 125.0(7) . . ?
C36 C35 C34 126.0(7) . . ?
C36 C35 C354 115.9(6) . . ?
C34 C35 C354 117.9(6) . . ?
N33 C36 C35 125.1(6) . . ?
N33 C36 C37 109.7(6) . . ?
C35 C36 C37 125.2(7) . . ?
C38 C37 C36 106.8(7) . . ?
C38 C37 H37 126.6 . . ?
C36 C37 H37 126.6 . . ?
C37 C38 C39 107.3(6) . . ?
C37 C38 H38 126.4 . . ?
C39 C38 H38 126.4 . . ?
N33 C39 C40 124.9(7) . . ?
N33 C39 C38 109.4(6) . . ?
C40 C39 C38 125.6(7) . . ?
C39 C40 C21 127.1(7) . . ?
C39 C40 C44' 118.8(16) . . ?
C21 C40 C44' 114.0(16) . . ?
C39 C40 C404 110(2) . . ?
C21 C40 C404 123(3) . . ?
C252 N251 C256 117.2(7) . . ?
C252 N251 Zn1 121.8(5) . 2_665 ?
C256 N251 Zn1 120.9(5) . 2_665 ?
N251 C252 C253 123.0(7) . . ?
N251 C252 H252 118.5 . . ?
C253 C252 H252 118.5 . . ?
C252 C253 C254 120.1(7) . . ?
C252 C253 H253 119.9 . . ?
C254 C253 H253 119.9 . . ?
C253 C254 C255 117.0(7) . . ?
C253 C254 C25 120.3(7) . . ?
C255 C254 C25 122.6(7) . . ?
C256 C255 C254 119.4(7) . . ?
C256 C255 H255 120.3 . . ?
C254 C255 H255 120.3 . . ?
N251 C256 C255 123.3(8) . . ?
N251 C256 H256 118.4 . . ?
C255 C256 H256 118.4 . . ?
C306 N301 C302 115.9(7) . . ?
N301 C302 C303 124.1(8) . . ?
N301 C302 H302 117.9 . . ?
C303 C302 H302 117.9 . . ?
C302 C303 C304 119.7(8) . . ?
C302 C303 H303 120.1 . . ?
C304 C303 H303 120.1 . . ?
C303 C304 C305 116.7(7) . . ?
C303 C304 C30 121.8(7) . . ?
C305 C304 C30 121.6(7) . . ?
C306 C305 C304 119.4(7) . . ?
C306 C305 H305 120.3 . . ?
C304 C305 H305 120.3 . . ?
N301 C306 C305 124.2(7) . . ?
N301 C306 H306 117.9 . . ?
C305 C306 H306 117.9 . . ?
C356 N351 C352 115.9(7) . . ?
N351 C352 C353 124.2(8) . . ?
N351 C352 H352 117.9 . . ?
C353 C352 H352 117.9 . . ?
C352 C353 C354 119.3(7) . . ?
C352 C353 H353 120.4 . . ?
C354 C353 H353 120.4 . . ?
C355 C354 C353 116.9(7) . . ?
C355 C354 C35 123.1(7) . . ?
C353 C354 C35 120.0(6) . . ?
C356 C355 C354 119.0(7) . . ?
C356 C355 H355 120.5 . . ?
C354 C355 H355 120.5 . . ?
N351 C356 C355 124.6(8) . . ?
N351 C356 H356 117.7 . . ?
C355 C356 H356 117.7 . . ?
C402 N401 C406 122(3) . . ?
N401 C402 C403 121(3) . . ?
N401 C402 H402 119.7 . . ?
C403 C402 H402 119.7 . . ?
C404 C403 C402 116(3) . . ?
C404 C403 H403 121.8 . . ?
C402 C403 H403 121.8 . . ?
C405 C404 C403 121(3) . . ?
C405 C404 C40 124(3) . . ?
C403 C404 C40 115(3) . . ?
C404 C405 C406 117(3) . . ?
C404 C405 H405 121.5 . . ?
C406 C405 H405 121.5 . . ?
N401 C406 C405 123(3) . . ?
N401 C406 H406 118.5 . . ?
C405 C406 H406 118.5 . . ?
C46' N41' C42' 113.7(19) . . ?
C43' C42' N41' 124(2) . . ?
C43' C42' H42' 118.1 . . ?
N41' C42' H42' 118.1 . . ?
C42' C43' C44' 120(2) . . ?
C42' C43' H43' 120.2 . . ?
C44' C43' H43' 120.2 . . ?
C43' C44' C45' 116.7(19) . . ?
C43' C44' C40 122.8(19) . . ?
C45' C44' C40 120.2(19) . . ?
C46' C45' C44' 121(2) . . ?
C46' C45' H45' 119.6 . . ?
C44' C45' H45' 119.6 . . ?
N41' C46' C45' 125(2) . . ?
N41' C46' H46' 117.3 . . ?
C45' C46' H46' 116 . . ?
C41 N41 C42 121.9(7) . . ?
C41 N41 C43 120.5(7) . . ?
C42 N41 C43 117.5(7) . . ?
O41 C41 N41 126.1(8) . . ?
O41 C41 H41 116.9 . . ?
N41 C41 H41 116.9 . . ?
N41 C42 H42A 109.5 . . ?
N41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N41 C43 H43A 109.5 . . ?
N41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C61 N61 C63 120.7(8) . . ?
C61 N61 C62 122.3(8) . . ?
C63 N61 C62 117.0(7) . . ?
O61 C61 N61 125.7(9) . . ?
O61 C61 H61 117.2 . . ?
N61 C61 H61 117.2 . . ?
N61 C62 H62A 109.5 . . ?
N61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N61 C63 H63A 109.5 . . ?
N61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C71 N71 C73 120(2) . . ?
C71 N71 C72 123(3) . . ?
C73 N71 C72 116(3) . . ?
O71 C71 N71 123(3) . . ?
O71 C71 H71 118.3 . . ?
N71 C71 H71 118.3 . . ?
C71' N71' C73' 120(4) . . ?
C71' N71' C72' 121(3) . . ?
C73' N71' C72' 118(4) . . ?
O71' C71' N71' 125(3) . . ?
O71' C71' H71' 117.7 . . ?
N71' C71' H71' 117.7 . . ?
N71' C72' H72D 109.5 . . ?
N71' C72' H72E 109.5 . . ?
H72D C72' H72E 109.5 . . ?
N71' C72' H72F 109.5 . . ?
H72D C72' H72F 109.5 . . ?
H72E C72' H72F 109.5 . . ?
N71' C73' H73D 109.5 . . ?
N71' C73' H73E 109.5 . . ?
H73D C73' H73E 109.5 . . ?
N71' C73' H73F 109.5 . . ?
H73D C73' H73F 109.5 . . ?
H73E C73' H73F 109.5 . . ?
C81 N81 C82 126(3) . . ?
C81 N81 C83 120(3) . . ?
C82 N81 C83 114(3) . . ?
O81 C81 N81 121(3) . . ?
O81 C81 H81 119.7 . . ?
N81 C81 H81 119.7 . . ?
C81' N81' C83' 118(4) . . ?
C81' N81' C82' 120(3) . . ?
C83' N81' C82' 122(4) . . ?
O81' C81' N81' 127(3) . . ?
O81' C81' H81' 116.7 . . ?
N81' C81' H81' 116.7 . . ?
N81' C82' H82D 109.5 . . ?
N81' C82' H82E 109.5 . . ?
H82D C82' H82E 109.5 . . ?
N81' C82' H82F 109.5 . . ?
H82D C82' H82F 109.5 . . ?
H82E C82' H82F 109.5 . . ?
N81' C83' H83D 109.5 . . ?
N81' C83' H83E 109.5 . . ?
H83D C83' H83E 109.5 . . ?
N81' C83' H83F 109.5 . . ?
H83D C83' H83F 109.5 . . ?
H83E C83' H83F 109.5 . . ?

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
C155 H155 N351 0.95 2.59 3.453(17) 152 2_766

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.45
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.058

