# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007


data_global
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440

_publ_section_title              
;A monoaqua zinc complex. Unique acid dissociation behaviour
;
_publ_contact_author_name        'Prof. Dipankar Datta'
_publ_contact_author_email       ICDD@MAHENRDA.IACS.RES.IN
loop_
_publ_author_name
'Dipankar Datta'
'Shubhamoy Chowdhury'
'Senjuti De'
M.G.B.Drew
'Debarati Parui'

# Attachment 'B706230N_allcifs_final.cif'

data_ligand
_database_code_depnum_ccdc_archive 'CCDC 637424'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 N6 '
_chemical_formula_weight         444.53

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.884(14)
_cell_length_b                   11.444(14)
_cell_length_c                   12.684(17)
_cell_angle_alpha                74.400(10)
_cell_angle_beta                 77.902(10)
_cell_angle_gamma                66.150(10)
_cell_volume                     1256(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       plate
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             468
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         ?
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method       
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6781
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.1700
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         26.34
_reflns_number_total             4092
_reflns_number_gt                1813
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[\s^2^(Fo^2^)+(0.1284P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4092
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1483
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1646
_refine_ls_goodness_of_fit_ref   0.670
_refine_ls_restrained_S_all      0.670
_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
C1 C 0.0401(5) 0.2369(4) 0.3498(5) 0.1004(17) Uani 1 1 d . . .
H1A H -0.0259 0.3206 0.3155 0.120 Uiso 1 1 calc R . .
H1B H 0.1393 0.2212 0.3130 0.120 Uiso 1 1 calc R . .
H1C H 0.0392 0.2358 0.4259 0.120 Uiso 1 1 calc R . .
C2 C -0.0104(3) 0.1321(3) 0.3418(3) 0.0512(8) Uani 1 1 d . . .
N3 N 0.0690(2) 0.0126(3) 0.3529(2) 0.0508(7) Uani 1 1 d . . .
N4 N 0.2158(3) -0.0223(3) 0.3776(2) 0.0489(7) Uani 1 1 d . . .
C5 C 0.3130(3) -0.1028(3) 0.3236(2) 0.0412(7) Uani 1 1 d . . .
C6 C 0.2729(3) -0.1556(3) 0.2410(2) 0.0358(7) Uani 1 1 d . . .
N7 N 0.2657(3) -0.0962(3) 0.1397(2) 0.0508(7) Uani 1 1 d . . .
N8 N 0.3046(3) 0.0161(3) 0.1119(2) 0.0512(7) Uani 1 1 d . . .
C9 C 0.2185(3) 0.1175(3) 0.0544(3) 0.0504(8) Uani 1 1 d . . .
C10 C 0.0750(4) 0.1328(4) 0.0193(4) 0.0884(14) Uani 1 1 d . . .
H10A H 0.0826 0.1510 -0.0597 0.106 Uiso 1 1 calc R . .
H10B H -0.0052 0.2036 0.0466 0.106 Uiso 1 1 calc R . .
H10C H 0.0561 0.0536 0.0485 0.106 Uiso 1 1 calc R . .
C61 C 0.2399(3) -0.2758(3) 0.2818(3) 0.0396(7) Uani 1 1 d . . .
C62 C 0.1960(3) -0.3232(3) 0.2098(3) 0.0511(8) Uani 1 1 d . . .
H62 H 0.1888 -0.2802 0.1365 0.061 Uiso 1 1 calc R . .
C63 C 0.1628(4) -0.4357(4) 0.2488(4) 0.0676(11) Uani 1 1 d . . .
H63 H 0.1348 -0.4684 0.2007 0.081 Uiso 1 1 calc R . .
C64 C 0.1710(4) -0.4991(4) 0.3578(4) 0.0719(11) Uani 1 1 d . . .
H64 H 0.1486 -0.5742 0.3827 0.086 Uiso 1 1 calc R . .
C65 C 0.2119(4) -0.4516(4) 0.4295(4) 0.0721(11) Uani 1 1 d . . .
H65 H 0.2162 -0.4934 0.5032 0.087 Uiso 1 1 calc R . .
C66 C 0.2469(4) -0.3406(3) 0.3907(3) 0.0593(9) Uani 1 1 d . . .
H66 H 0.2757 -0.3089 0.4391 0.071 Uiso 1 1 calc R . .
C21 C -0.1680(3) 0.1751(3) 0.3184(3) 0.0529(9) Uani 1 1 d . . .
C22 C -0.2123(3) 0.0914(4) 0.2844(3) 0.0622(10) Uani 1 1 d . . .
H22 H -0.1452 0.0082 0.2772 0.075 Uiso 1 1 calc R . .
C23 C -0.3571(4) 0.1334(5) 0.2614(4) 0.0836(13) Uani 1 1 d . . .
H23 H -0.3882 0.0782 0.2389 0.100 Uiso 1 1 calc R . .
C24 C -0.4529(4) 0.2538(6) 0.2713(4) 0.0920(15) Uani 1 1 d . . .
H24 H -0.5506 0.2837 0.2557 0.110 Uiso 1 1 calc R . .
C25 C -0.4025(4) 0.3312(5) 0.3051(4) 0.0840(13) Uani 1 1 d . . .
H25 H -0.4691 0.4142 0.3132 0.101 Uiso 1 1 calc R . .
N26 N -0.2603(3) 0.2936(3) 0.3276(3) 0.0742(9) Uani 1 1 d . . .
C51 C 0.4736(3) -0.1559(3) 0.3443(2) 0.0390(7) Uani 1 1 d . . .
C54 C 0.7709(4) -0.2378(4) 0.3764(3) 0.0609(10) Uani 1 1 d . . .
H54 H 0.8701 -0.2639 0.3870 0.073 Uiso 1 1 calc R . .
C55 C 0.7355(4) -0.2637(4) 0.2896(3) 0.0696(11) Uani 1 1 d . . .
H55 H 0.8106 -0.3091 0.2413 0.084 Uiso 1 1 calc R . .
C56 C 0.5873(3) -0.2226(4) 0.2728(3) 0.0568(9) Uani 1 1 d . . .
H56 H 0.5642 -0.2401 0.2127 0.068 Uiso 1 1 calc R . .
C52 C 0.5115(3) -0.1311(3) 0.4325(3) 0.0537(9) Uani 1 1 d . . .
H52 H 0.4371 -0.0861 0.4814 0.064 Uiso 1 1 calc R . .
C53 C 0.6593(4) -0.1726(3) 0.4487(3) 0.0645(10) Uani 1 1 d . . .
H53 H 0.6834 -0.1564 0.5089 0.077 Uiso 1 1 calc R . .
C91 C 0.2652(4) 0.2310(3) 0.0207(3) 0.0498(8) Uani 1 1 d . . .
C92 C 0.4072(4) 0.2199(4) 0.0311(3) 0.0678(11) Uani 1 1 d . . .
H92 H 0.4761 0.1395 0.0605 0.081 Uiso 1 1 calc R . .
C93 C 0.4457(6) 0.3288(6) -0.0024(4) 0.0876(15) Uani 1 1 d . . .
H93 H 0.5402 0.3227 0.0048 0.105 Uiso 1 1 calc R . .
C94 C 0.3434(7) 0.4448(5) -0.0459(4) 0.0950(15) Uani 1 1 d . . .
H94 H 0.3667 0.5194 -0.0704 0.114 Uiso 1 1 calc R . .
C95 C 0.2033(6) 0.4490(5) -0.0529(4) 0.1004(15) Uani 1 1 d . . .
H95 H 0.1329 0.5292 -0.0810 0.121 Uiso 1 1 calc R . .
N96 N 0.1625(4) 0.3443(3) -0.0218(3) 0.0794(10) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.079(3) 0.070(3) 0.175(5) -0.043(3) -0.059(3) -0.018(2)
C2 0.0471(18) 0.064(2) 0.054(2) -0.0221(18) -0.0113(15) -0.0230(17)
N3 0.0343(14) 0.0513(17) 0.070(2) -0.0188(15) -0.0087(12) -0.0143(12)
N4 0.0376(14) 0.0503(17) 0.0629(18) -0.0141(14) -0.0125(12) -0.0157(12)
C5 0.0407(16) 0.0412(18) 0.0435(19) 0.0011(15) -0.0141(13) -0.0187(14)
C6 0.0286(13) 0.0499(18) 0.0336(17) -0.0120(14) -0.0032(11) -0.0172(12)
N7 0.0678(17) 0.0497(16) 0.0469(17) -0.0092(14) -0.0132(13) -0.0311(14)
N8 0.0649(17) 0.0485(17) 0.0494(17) -0.0008(14) -0.0194(13) -0.0298(14)
C9 0.0569(19) 0.063(2) 0.044(2) -0.0101(17) -0.0124(15) -0.0325(18)
C10 0.090(3) 0.082(3) 0.114(4) 0.013(3) -0.059(3) -0.050(2)
C61 0.0286(14) 0.0360(16) 0.060(2) -0.0181(15) -0.0073(13) -0.0116(12)
C62 0.0446(17) 0.0471(19) 0.070(2) -0.0173(18) -0.0132(15) -0.0192(15)
C63 0.059(2) 0.067(3) 0.097(3) -0.035(2) -0.015(2) -0.0294(19)
C64 0.066(2) 0.056(2) 0.100(4) -0.008(2) -0.012(2) -0.0322(19)
C65 0.076(3) 0.057(2) 0.085(3) -0.002(2) -0.012(2) -0.034(2)
C66 0.071(2) 0.055(2) 0.065(3) -0.0078(19) -0.0182(18) -0.0346(18)
C21 0.0490(18) 0.060(2) 0.061(2) -0.0130(18) -0.0147(16) -0.0267(16)
C22 0.0436(19) 0.063(2) 0.082(3) -0.019(2) -0.0116(17) -0.0169(16)
C23 0.050(2) 0.115(4) 0.097(3) -0.013(3) -0.032(2) -0.036(2)
C24 0.040(2) 0.137(4) 0.084(3) -0.006(3) -0.0145(19) -0.024(3)
C25 0.054(2) 0.085(3) 0.098(3) -0.018(3) -0.019(2) -0.005(2)
N26 0.0619(19) 0.068(2) 0.084(2) -0.0208(19) -0.0172(16) -0.0078(16)
C51 0.0327(14) 0.0464(17) 0.0418(18) -0.0057(14) -0.0126(12) -0.0165(13)
C54 0.0354(17) 0.064(2) 0.079(3) -0.002(2) -0.0189(17) -0.0164(16)
C55 0.0416(19) 0.097(3) 0.065(3) -0.031(2) 0.0003(17) -0.0153(19)
C56 0.0450(18) 0.082(3) 0.046(2) -0.0168(19) -0.0170(15) -0.0178(17)
C52 0.0504(18) 0.075(2) 0.042(2) -0.0206(19) -0.0088(15) -0.0233(17)
C53 0.053(2) 0.062(2) 0.084(3) -0.016(2) -0.0390(19) -0.0117(17)
C91 0.067(2) 0.055(2) 0.0377(19) -0.0105(17) -0.0033(16) -0.0327(18)
C92 0.085(3) 0.083(3) 0.060(2) -0.015(2) -0.0133(19) -0.053(2)
C93 0.121(4) 0.118(4) 0.071(3) -0.029(3) 0.001(3) -0.090(4)
C94 0.144(5) 0.087(4) 0.079(3) -0.025(3) 0.011(3) -0.075(4)
C95 0.132(4) 0.063(3) 0.105(4) 0.009(3) -0.031(3) -0.043(3)
N96 0.090(2) 0.049(2) 0.099(3) -0.0045(19) -0.0174(19) -0.0286(18)

_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
C1 C2 1.507(5) . ?
C2 N3 1.257(4) . ?
C2 C21 1.501(5) . ?
N3 N4 1.420(4) . ?
N4 C5 1.261(4) . ?
C5 C51 1.505(4) . ?
C5 C6 1.526(4) . ?
C6 N7 1.283(4) . ?
C6 C61 1.475(4) . ?
N7 N8 1.423(4) . ?
N8 C9 1.268(4) . ?
C9 C91 1.478(5) . ?
C9 C10 1.504(5) . ?
C61 C66 1.382(5) . ?
C61 C62 1.392(4) . ?
C62 C63 1.393(5) . ?
C63 C64 1.380(6) . ?
C64 C65 1.373(5) . ?
C65 C66 1.387(5) . ?
C21 N26 1.313(4) . ?
C21 C22 1.392(5) . ?
C22 C23 1.381(5) . ?
C23 C24 1.342(6) . ?
C24 C25 1.366(6) . ?
C25 N26 1.362(5) . ?
C51 C52 1.380(4) . ?
C51 C56 1.386(4) . ?
C54 C55 1.359(5) . ?
C54 C53 1.375(5) . ?
C55 C56 1.390(5) . ?
C52 C53 1.384(5) . ?
C91 N96 1.339(5) . ?
C91 C92 1.388(5) . ?
C92 C93 1.383(6) . ?
C93 C94 1.358(7) . ?
C94 C95 1.387(7) . ?
C95 N96 1.351(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 C2 C21 118.1(3) . . ?
N3 C2 C1 125.1(3) . . ?
C21 C2 C1 116.8(3) . . ?
C2 N3 N4 115.4(3) . . ?
C5 N4 N3 113.1(2) . . ?
N4 C5 C51 120.0(3) . . ?
N4 C5 C6 122.1(3) . . ?
C51 C5 C6 117.7(2) . . ?
N7 C6 C61 121.1(3) . . ?
N7 C6 C5 121.1(3) . . ?
C61 C6 C5 117.8(3) . . ?
C6 N7 N8 114.7(2) . . ?
C9 N8 N7 116.4(3) . . ?
N8 C9 C91 115.7(3) . . ?
N8 C9 C10 126.4(3) . . ?
C91 C9 C10 117.9(3) . . ?
C66 C61 C62 119.0(3) . . ?
C66 C61 C6 121.6(3) . . ?
C62 C61 C6 119.3(3) . . ?
C61 C62 C63 119.3(4) . . ?
C64 C63 C62 120.7(3) . . ?
C65 C64 C63 120.2(4) . . ?
C64 C65 C66 119.2(4) . . ?
C61 C66 C65 121.5(3) . . ?
N26 C21 C22 121.5(3) . . ?
N26 C21 C2 118.6(3) . . ?
C22 C21 C2 119.9(3) . . ?
C23 C22 C21 119.1(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 117.9(4) . . ?
N26 C25 C24 123.7(4) . . ?
C21 N26 C25 117.7(3) . . ?
C52 C51 C56 118.2(3) . . ?
C52 C51 C5 119.9(3) . . ?
C56 C51 C5 121.8(3) . . ?
C55 C54 C53 119.6(3) . . ?
C54 C55 C56 120.2(3) . . ?
C51 C56 C55 120.9(3) . . ?
C51 C52 C53 120.5(3) . . ?
C54 C53 C52 120.6(3) . . ?
N96 C91 C92 122.4(3) . . ?
N96 C91 C9 115.6(3) . . ?
C92 C91 C9 122.0(3) . . ?
C93 C92 C91 119.7(4) . . ?
C94 C93 C92 118.9(4) . . ?
C93 C94 C95 118.2(4) . . ?
N96 C95 C94 124.3(5) . . ?
C91 N96 C95 116.4(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 C2 N3 N4 -178.5(2) . . . . ?
C1 C2 N3 N4 1.7(5) . . . . ?
C2 N3 N4 C5 -136.8(3) . . . . ?
N3 N4 C5 C51 -176.6(3) . . . . ?
N3 N4 C5 C6 -0.1(4) . . . . ?
N4 C5 C6 N7 88.8(4) . . . . ?
C51 C5 C6 N7 -94.7(3) . . . . ?
N4 C5 C6 C61 -90.0(4) . . . . ?
C51 C5 C6 C61 86.5(3) . . . . ?
C61 C6 N7 N8 -178.3(2) . . . . ?
C5 C6 N7 N8 2.9(4) . . . . ?
C6 N7 N8 C9 -134.2(3) . . . . ?
N7 N8 C9 C91 -176.6(2) . . . . ?
N7 N8 C9 C10 4.2(5) . . . . ?
N7 C6 C61 C66 -179.8(3) . . . . ?
C5 C6 C61 C66 -1.0(4) . . . . ?
N7 C6 C61 C62 -1.9(4) . . . . ?
C5 C6 C61 C62 176.9(3) . . . . ?
C66 C61 C62 C63 -1.1(4) . . . . ?
C6 C61 C62 C63 -179.1(3) . . . . ?
C61 C62 C63 C64 0.9(5) . . . . ?
C62 C63 C64 C65 0.1(6) . . . . ?
C63 C64 C65 C66 -0.9(6) . . . . ?
C62 C61 C66 C65 0.3(5) . . . . ?
C6 C61 C66 C65 178.3(3) . . . . ?
C64 C65 C66 C61 0.7(5) . . . . ?
N3 C2 C21 N26 167.0(4) . . . . ?
C1 C2 C21 N26 -13.1(5) . . . . ?
N3 C2 C21 C22 -15.0(5) . . . . ?
C1 C2 C21 C22 164.8(4) . . . . ?
N26 C21 C22 C23 -1.0(6) . . . . ?
C2 C21 C22 C23 -178.9(3) . . . . ?
C21 C22 C23 C24 0.4(6) . . . . ?
C22 C23 C24 C25 -0.4(7) . . . . ?
C23 C24 C25 N26 1.0(7) . . . . ?
C22 C21 N26 C25 1.5(6) . . . . ?
C2 C21 N26 C25 179.4(3) . . . . ?
C24 C25 N26 C21 -1.5(7) . . . . ?
N4 C5 C51 C52 9.1(5) . . . . ?
C6 C5 C51 C52 -167.5(3) . . . . ?
N4 C5 C51 C56 -166.6(3) . . . . ?
C6 C5 C51 C56 16.8(4) . . . . ?
C53 C54 C55 C56 1.1(6) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C5 C51 C56 C55 175.9(3) . . . . ?
C54 C55 C56 C51 -0.6(6) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
C5 C51 C52 C53 -176.1(3) . . . . ?
C55 C54 C53 C52 -1.3(6) . . . . ?
C51 C52 C53 C54 0.9(6) . . . . ?
N8 C9 C91 N96 -168.0(3) . . . . ?
C10 C9 C91 N96 11.2(4) . . . . ?
N8 C9 C91 C92 12.9(4) . . . . ?
C10 C9 C91 C92 -167.9(3) . . . . ?
N96 C91 C92 C93 0.5(5) . . . . ?
C9 C91 C92 C93 179.5(3) . . . . ?
C91 C92 C93 C94 -0.6(6) . . . . ?
C92 C93 C94 C95 1.2(7) . . . . ?
C93 C94 C95 N96 -1.7(7) . . . . ?
C92 C91 N96 C95 -0.9(5) . . . . ?
C9 C91 N96 C95 -180.0(3) . . . . ?
C94 C95 N96 C91 1.6(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.801
_diffrn_reflns_theta_full        26.34
_diffrn_measured_fraction_theta_full 0.801
_refine_diff_density_max         0.171
_refine_diff_density_min         -0.152
_refine_diff_density_rms         0.029

_publ_section_references         
;

Kabsch, W. (1988), J.Appl.Cryst 21 916-932.

Sheldrick, G.M. (1997) SHELX97 program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON-94 program, Utrecht University, The Netherlands

Walker, N. and Stuart, D., Acta Crystl 1983 A39 158.

;

#===END

data_1
_database_code_depnum_ccdc_archive 'CCDC 649827'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H27 F6 N6 O2 P Zn'
_chemical_formula_weight         713.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   12.7999(11)
_cell_length_b                   14.3093(15)
_cell_length_c                   17.1281(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.118(7)
_cell_angle_gamma                90.00
_cell_volume                     3055.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'

_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  1.000

_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_standards_number         ?
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19349
_diffrn_reflns_av_R_equivalents  0.0746
_diffrn_reflns_av_sigmaI/netI    0.2063
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         30.27
_reflns_number_total             8780
_reflns_number_gt                3195
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8780
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1559
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.2120
_refine_ls_wR_factor_gt          0.1984
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.872
_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 0.64368(4) 0.75610(4) 0.03711(3) 0.03203(19) Uani 1 1 d . A .
C1 C 0.9302(6) 0.6059(4) 0.1572(3) 0.083(2) Uani 1 1 d . . .
H1A H 0.9819 0.6487 0.1449 0.125 Uiso 1 1 calc R . .
H1B H 0.9382 0.5461 0.1338 0.125 Uiso 1 1 calc R . .
H1C H 0.9415 0.5994 0.2143 0.125 Uiso 1 1 calc R . .
C2 C 0.8222(5) 0.6415(3) 0.1247(3) 0.0511(15) Uani 1 1 d . . .
N3 N 0.8012(3) 0.7237(3) 0.0963(3) 0.0463(11) Uani 1 1 d . . .
N4 N 0.8795(3) 0.7878(3) 0.0908(3) 0.0520(12) Uani 1 1 d . . .
C5 C 0.8874(4) 0.8581(3) 0.1391(3) 0.0364(12) Uani 1 1 d . A .
C6 C 0.8353(4) 0.8642(3) 0.2077(3) 0.0432(14) Uani 1 1 d . . .
N7 N 0.7347(4) 0.8670(3) 0.2073(2) 0.0472(12) Uani 1 1 d . A .
N8 N 0.6602(3) 0.8611(3) 0.1344(2) 0.0350(10) Uani 1 1 d . . .
C9 C 0.5720(4) 0.9031(4) 0.1355(3) 0.0390(12) Uani 1 1 d . A .
C10 C 0.5529(5) 0.9605(5) 0.2040(3) 0.0696(19) Uani 1 1 d . . .
H10A H 0.5901 0.9331 0.2537 0.104 Uiso 1 1 calc R A .
H10B H 0.4774 0.9624 0.2023 0.104 Uiso 1 1 calc R . .
H10C H 0.5788 1.0229 0.2000 0.104 Uiso 1 1 calc R . .
O11 O 0.6199(3) 0.7040(2) -0.08501(18) 0.0396(8) Uani 1 1 d . . .
C12 C 0.6506(4) 0.7811(3) -0.1042(3) 0.0351(11) Uani 1 1 d . A .
C13 C 0.6488(5) 0.8031(4) -0.1911(3) 0.0565(16) Uani 1 1 d . . .
H43A H 0.7044 0.7685 -0.2076 0.068 Uiso 1 1 calc R A .
H43B H 0.6605 0.8688 -0.1967 0.068 Uiso 1 1 calc R . .
H43C H 0.5804 0.7860 -0.2241 0.068 Uiso 1 1 calc R . .
O14 O 0.6850(3) 0.8430(2) -0.05212(18) 0.0397(8) Uani 1 1 d . . .
C21 C 0.7257(6) 0.5839(3) 0.1246(3) 0.0545(17) Uani 1 1 d . A .
C22 C 0.7314(7) 0.4987(4) 0.1604(3) 0.083(3) Uani 1 1 d . . .
H22 H 0.7970 0.4730 0.1860 0.100 Uiso 1 1 calc R . .
C23 C 0.6313(12) 0.4490(5) 0.1572(5) 0.138(6) Uani 1 1 d . . .
H23 H 0.6304 0.3902 0.1803 0.165 Uiso 1 1 calc R . .
C24 C 0.5435(9) 0.4899(6) 0.1210(4) 0.109(4) Uani 1 1 d . . .
H24 H 0.4787 0.4591 0.1184 0.130 Uiso 1 1 calc R . .
C25 C 0.5413(6) 0.5761(4) 0.0862(3) 0.073(2) Uani 1 1 d . A .
H25 H 0.4759 0.6018 0.0602 0.087 Uiso 1 1 calc R . .
N26 N 0.6314(4) 0.6239(3) 0.0890(2) 0.0513(13) Uani 1 1 d . . .
C51 C 0.9588(4) 0.9346(3) 0.1294(3) 0.0370(12) Uani 1 1 d . . .
C52 C 1.0472(5) 0.9208(6) 0.0982(4) 0.100(3) Uani 1 1 d . A .
H52 H 1.0668 0.8611 0.0856 0.119 Uiso 1 1 calc R . .
C53 C 1.1069(7) 0.9987(10) 0.0860(5) 0.155(6) Uani 1 1 d . . .
H53 H 1.1665 0.9896 0.0644 0.186 Uiso 1 1 calc R A .
C54 C 1.0837(9) 1.0823(9) 0.1032(5) 0.154(6) Uani 1 1 d . A .
H54 H 1.1274 1.1317 0.0954 0.185 Uiso 1 1 calc R . .
C55 C 0.9943(7) 1.0992(5) 0.1330(3) 0.086(3) Uani 1 1 d . . .
H55 H 0.9748 1.1600 0.1427 0.104 Uiso 1 1 calc R A .
C56 C 0.9338(4) 1.0240(3) 0.1484(3) 0.0407(12) Uani 1 1 d . A .
H56 H 0.8758 1.0339 0.1717 0.049 Uiso 1 1 calc R . .
C91 C 0.4839(4) 0.8899(3) 0.0634(2) 0.0321(11) Uani 1 1 d . . .
C92 C 0.3987(4) 0.9498(3) 0.0451(3) 0.0387(12) Uani 1 1 d . A .
H92 H 0.3941 1.0001 0.0785 0.046 Uiso 1 1 calc R . .
C93 C 0.3197(4) 0.9353(4) -0.0232(3) 0.0425(12) Uani 1 1 d . . .
H93 H 0.2621 0.9763 -0.0372 0.051 Uiso 1 1 calc R A .
C94 C 0.3276(4) 0.8605(4) -0.0693(3) 0.0461(13) Uani 1 1 d . A .
H94 H 0.2744 0.8480 -0.1150 0.055 Uiso 1 1 calc R . .
C95 C 0.4160(4) 0.8024(4) -0.0479(3) 0.0463(14) Uani 1 1 d . . .
H95 H 0.4218 0.7514 -0.0803 0.056 Uiso 1 1 calc R A .
N96 N 0.4924(3) 0.8171(3) 0.0172(2) 0.0349(9) Uani 1 1 d . A .
P1 P 0.72039(14) 1.20579(15) 0.31412(10) 0.0728(6) Uani 1 1 d . . .
F11 F 0.6295(4) 1.2020(4) 0.2348(3) 0.139(2) Uani 1 1 d . . .
F12 F 0.7834(7) 1.2569(5) 0.2578(3) 0.210(4) Uani 1 1 d . . .
F13 F 0.8246(4) 1.2102(4) 0.3789(3) 0.152(2) Uani 1 1 d . . .
F14 F 0.6705(5) 1.1319(4) 0.3522(4) 0.172(2) Uani 1 1 d . . .
F15 F 0.7696(5) 1.1156(6) 0.2742(4) 0.196(3) Uani 1 1 d . . .
F16 F 0.6855(7) 1.2923(5) 0.3382(4) 0.235(5) Uani 1 1 d . . .
C601 C 0.8914(4) 0.8805(4) 0.2961(3) 0.0251(14) Uiso 0.504(7) 1 d PG A 1
C602 C 0.9958(5) 0.8463(5) 0.3154(3) 0.033(2) Uiso 0.504(7) 1 d PG A 1
H602 H 1.0261 0.8213 0.2756 0.039 Uiso 0.504(7) 1 calc PR A 1
C603 C 1.0547(4) 0.8496(5) 0.3942(4) 0.047(3) Uiso 0.504(7) 1 d PG A 1
H603 H 1.1245 0.8267 0.4071 0.056 Uiso 0.504(7) 1 calc PR A 1
C604 C 1.0093(5) 0.8870(5) 0.4537(3) 0.048(3) Uiso 0.504(7) 1 d PG A 1
H604 H 1.0488 0.8891 0.5065 0.057 Uiso 0.504(7) 1 calc PR A 1
C605 C 0.9050(5) 0.9212(5) 0.4344(3) 0.050(3) Uiso 0.504(7) 1 d PG A 1
H605 H 0.8746 0.9462 0.4742 0.060 Uiso 0.504(7) 1 calc PR A 1
C606 C 0.8460(4) 0.9179(5) 0.3556(3) 0.042(3) Uiso 0.504(7) 1 d PG A 1
H606 H 0.7762 0.9408 0.3426 0.051 Uiso 0.504(7) 1 calc PR A 1
C611 C 0.9236(4) 0.8535(5) 0.2818(3) 0.0251(14) Uiso 0.496(7) 1 d PG A 2
C612 C 1.0299(5) 0.8294(4) 0.2858(3) 0.026(2) Uiso 0.496(7) 1 d PG A 2
H612 H 1.0527 0.8170 0.2390 0.032 Uiso 0.496(7) 1 calc PR A 2
C613 C 1.1021(4) 0.8238(5) 0.3597(3) 0.044(3) Uiso 0.496(7) 1 d PG A 2
H613 H 1.1732 0.8077 0.3624 0.053 Uiso 0.496(7) 1 calc PR A 2
C614 C 1.0680(5) 0.8423(5) 0.4297(3) 0.048(3) Uiso 0.496(7) 1 d PG A 2
H614 H 1.1164 0.8386 0.4791 0.058 Uiso 0.496(7) 1 calc PR A 2
C615 C 0.9618(5) 0.8664(5) 0.4257(3) 0.054(3) Uiso 0.496(7) 1 d PG A 2
H615 H 0.9390 0.8788 0.4725 0.065 Uiso 0.496(7) 1 calc PR A 2
C616 C 0.8895(4) 0.8720(5) 0.3518(3) 0.042(3) Uiso 0.496(7) 1 d PG A 2
H616 H 0.8184 0.8881 0.3491 0.051 Uiso 0.496(7) 1 calc PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0312(3) 0.0328(3) 0.0320(3) 0.0031(2) 0.0068(2) -0.0030(3)
C1 0.111(6) 0.066(5) 0.054(4) -0.015(3) -0.019(4) 0.050(4)
C2 0.086(4) 0.024(3) 0.030(2) -0.007(2) -0.015(3) 0.013(3)
N3 0.043(3) 0.025(2) 0.058(3) -0.0022(19) -0.015(2) -0.0012(19)
N4 0.023(2) 0.030(2) 0.097(4) -0.015(2) 0.001(2) 0.0024(19)
C5 0.027(3) 0.027(3) 0.049(3) 0.001(2) -0.005(2) 0.001(2)
C6 0.057(4) 0.035(3) 0.029(2) 0.011(2) -0.006(2) -0.023(3)
N7 0.055(3) 0.061(3) 0.024(2) 0.0049(19) 0.005(2) -0.033(2)
N8 0.044(3) 0.041(3) 0.0232(19) -0.0055(17) 0.0144(18) -0.014(2)
C9 0.049(3) 0.041(3) 0.034(3) -0.010(2) 0.022(2) -0.019(3)
C10 0.075(5) 0.083(5) 0.058(3) -0.037(3) 0.032(3) -0.012(4)
O11 0.051(2) 0.0286(19) 0.0433(19) -0.0016(15) 0.0192(17) 0.0016(17)
C12 0.040(3) 0.029(3) 0.042(3) 0.001(2) 0.021(2) 0.004(2)
C13 0.091(5) 0.043(3) 0.042(3) -0.005(3) 0.029(3) 0.006(3)
O14 0.054(2) 0.0330(19) 0.0380(17) -0.0039(15) 0.0219(16) -0.0044(17)
C21 0.113(5) 0.023(3) 0.025(2) -0.001(2) 0.011(3) -0.005(3)
C22 0.195(9) 0.022(3) 0.042(3) 0.003(3) 0.046(4) 0.016(4)
C23 0.355(19) 0.020(4) 0.072(6) -0.005(4) 0.119(9) -0.025(7)
C24 0.228(12) 0.061(6) 0.070(5) -0.032(4) 0.100(7) -0.091(7)
C25 0.117(6) 0.069(5) 0.042(3) -0.018(3) 0.036(4) -0.058(4)
N26 0.088(4) 0.037(3) 0.029(2) 0.0005(19) 0.013(2) -0.028(3)
C51 0.027(3) 0.041(3) 0.047(3) -0.019(2) 0.017(2) -0.008(2)
C52 0.045(4) 0.144(7) 0.116(6) -0.097(6) 0.033(4) -0.035(4)
C53 0.088(6) 0.298(15) 0.102(6) -0.116(8) 0.070(5) -0.137(9)
C54 0.198(11) 0.218(13) 0.062(5) -0.053(6) 0.062(6) -0.182(10)
C55 0.163(8) 0.054(4) 0.038(3) -0.007(3) 0.014(4) -0.060(5)
C56 0.062(3) 0.033(3) 0.031(2) -0.001(2) 0.020(2) -0.013(3)
C91 0.041(3) 0.032(3) 0.030(2) -0.006(2) 0.022(2) -0.014(2)
C92 0.046(3) 0.032(3) 0.047(3) -0.003(2) 0.030(3) -0.004(2)
C93 0.042(3) 0.044(3) 0.045(3) 0.000(2) 0.019(3) 0.005(3)
C94 0.029(3) 0.056(4) 0.052(3) -0.013(3) 0.007(2) 0.007(3)
C95 0.034(3) 0.054(4) 0.048(3) -0.022(3) 0.003(2) 0.004(3)
N96 0.031(2) 0.042(2) 0.035(2) -0.0128(18) 0.0147(18) -0.0039(19)
P1 0.0551(11) 0.0952(15) 0.0585(10) 0.0300(10) -0.0070(8) -0.0267(11)
F11 0.107(4) 0.172(5) 0.108(4) -0.045(4) -0.039(3) 0.017(4)
F12 0.326(10) 0.205(8) 0.109(4) 0.000(4) 0.071(5) -0.148(7)
F13 0.100(4) 0.205(6) 0.115(4) -0.011(4) -0.051(3) -0.006(4)
F14 0.201(6) 0.131(5) 0.212(6) 0.017(4) 0.103(5) -0.072(4)
F15 0.147(5) 0.298(10) 0.145(5) -0.036(5) 0.040(4) 0.106(6)
F16 0.251(8) 0.178(6) 0.210(7) -0.119(6) -0.083(6) 0.140(6)

_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 N96 2.080(4) . ?
Zn1 N3 2.092(4) . ?
Zn1 N26 2.110(4) . ?
Zn1 O14 2.128(3) . ?
Zn1 O11 2.176(3) . ?
Zn1 N8 2.218(4) . ?
C1 C2 1.460(8) . ?
C2 N3 1.277(6) . ?
C2 C21 1.486(8) . ?
N3 N4 1.378(6) . ?
N4 C5 1.292(6) . ?
C5 C51 1.460(6) . ?
C5 C6 1.479(7) . ?
C6 N7 1.286(6) . ?
C6 C611 1.504(6) . ?
C6 C601 1.539(6) . ?
N7 N8 1.391(5) . ?
N8 C9 1.283(6) . ?
C9 C91 1.483(6) . ?
C9 C10 1.498(7) . ?
O11 C12 1.241(5) . ?
C12 O14 1.263(5) . ?
C12 C13 1.517(6) . ?
C21 N26 1.351(7) . ?
C21 C22 1.359(7) . ?
C22 C23 1.456(13) . ?
C23 C24 1.294(15) . ?
C24 C25 1.369(10) . ?
C25 N26 1.331(7) . ?
C51 C52 1.370(7) . ?
C51 C56 1.375(6) . ?
C52 C53 1.393(12) . ?
C53 C54 1.283(16) . ?
C54 C55 1.377(12) . ?
C55 C56 1.386(7) . ?
C91 N96 1.329(5) . ?
C91 C92 1.366(7) . ?
C92 C93 1.377(7) . ?
C93 C94 1.348(7) . ?
C94 C95 1.385(7) . ?
C95 N96 1.322(6) . ?
P1 F16 1.408(6) . ?
P1 F14 1.463(5) . ?
P1 F13 1.531(4) . ?
P1 F12 1.571(6) . ?
P1 F11 1.576(4) . ?
P1 F15 1.651(6) . ?
C601 C602 1.3900 . ?
C601 C606 1.3900 . ?
C602 C603 1.3900 . ?
C603 C604 1.3900 . ?
C604 C605 1.3900 . ?
C605 C606 1.3900 . ?
C611 C612 1.3900 . ?
C611 C616 1.3900 . ?
C612 C613 1.3900 . ?
C613 C614 1.3900 . ?
C614 C615 1.3900 . ?
C615 C616 1.3900 . ?

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
N96 Zn1 N3 158.58(16) . . ?
N96 Zn1 N26 106.82(18) . . ?
N3 Zn1 N26 75.73(18) . . ?
N96 Zn1 O14 90.62(14) . . ?
N3 Zn1 O14 96.20(16) . . ?
N26 Zn1 O14 151.68(15) . . ?
N96 Zn1 O11 93.67(13) . . ?
N3 Zn1 O11 107.40(15) . . ?
N26 Zn1 O11 95.16(14) . . ?
O14 Zn1 O11 60.88(12) . . ?
N96 Zn1 N8 76.45(15) . . ?
N3 Zn1 N8 82.46(16) . . ?
N26 Zn1 N8 107.12(14) . . ?
O14 Zn1 N8 98.45(13) . . ?
O11 Zn1 N8 157.39(14) . . ?
N3 C2 C1 124.5(6) . . ?
N3 C2 C21 114.0(5) . . ?
C1 C2 C21 121.4(5) . . ?
C2 N3 N4 123.0(5) . . ?
C2 N3 Zn1 119.0(4) . . ?
N4 N3 Zn1 117.1(3) . . ?
C5 N4 N3 115.3(5) . . ?
N4 C5 C51 118.1(5) . . ?
N4 C5 C6 124.8(5) . . ?
C51 C5 C6 117.0(4) . . ?
N7 C6 C5 129.0(4) . . ?
N7 C6 C611 124.5(5) . . ?
C5 C6 C611 106.0(5) . . ?
N7 C6 C601 104.1(5) . . ?
C5 C6 C601 126.6(5) . . ?
C6 N7 N8 118.9(4) . . ?
C9 N8 N7 112.6(4) . . ?
C9 N8 Zn1 113.2(3) . . ?
N7 N8 Zn1 130.1(3) . . ?
N8 C9 C91 115.7(4) . . ?
N8 C9 C10 124.7(5) . . ?
C91 C9 C10 119.6(5) . . ?
C12 O11 Zn1 88.1(3) . . ?
O11 C12 O14 121.1(4) . . ?
O11 C12 C13 120.7(4) . . ?
O14 C12 C13 118.2(4) . . ?
C12 O14 Zn1 89.7(3) . . ?
N26 C21 C22 122.4(7) . . ?
N26 C21 C2 115.0(4) . . ?
C22 C21 C2 122.6(7) . . ?
C21 C22 C23 117.6(8) . . ?
C24 C23 C22 117.3(7) . . ?
C23 C24 C25 123.1(10) . . ?
N26 C25 C24 121.1(8) . . ?
C25 N26 C21 118.4(5) . . ?
C25 N26 Zn1 126.3(5) . . ?
C21 N26 Zn1 115.2(4) . . ?
C52 C51 C56 118.9(5) . . ?
C52 C51 C5 122.0(5) . . ?
C56 C51 C5 119.0(4) . . ?
C51 C52 C53 118.2(7) . . ?
C54 C53 C52 123.2(8) . . ?
C53 C54 C55 120.3(8) . . ?
C54 C55 C56 118.7(7) . . ?
C51 C56 C55 120.5(6) . . ?
N96 C91 C92 121.7(4) . . ?
N96 C91 C9 116.5(4) . . ?
C92 C91 C9 121.9(4) . . ?
C91 C92 C93 119.6(4) . . ?
C94 C93 C92 118.7(5) . . ?
C93 C94 C95 119.1(5) . . ?
N96 C95 C94 122.2(5) . . ?
C95 N96 C91 118.8(4) . . ?
C95 N96 Zn1 123.7(3) . . ?
C91 N96 Zn1 115.5(3) . . ?
F16 P1 F14 107.7(5) . . ?
F16 P1 F13 92.0(3) . . ?
F14 P1 F13 95.9(4) . . ?
F16 P1 F12 90.7(5) . . ?
F14 P1 F12 161.3(4) . . ?
F13 P1 F12 86.6(4) . . ?
F16 P1 F11 93.5(3) . . ?
F14 P1 F11 92.7(3) . . ?
F13 P1 F11 167.8(3) . . ?
F12 P1 F11 82.4(3) . . ?
F16 P1 F15 169.7(6) . . ?
F14 P1 F15 82.3(4) . . ?
F13 P1 F15 88.9(3) . . ?
F12 P1 F15 79.1(4) . . ?
F11 P1 F15 83.8(3) . . ?
C602 C601 C606 120.0 . . ?
C602 C601 C6 112.9(4) . . ?
C606 C601 C6 126.9(4) . . ?
C601 C602 C603 120.0 . . ?
C604 C603 C602 120.0 . . ?
C605 C604 C603 120.0 . . ?
C604 C605 C606 120.0 . . ?
C605 C606 C601 120.0 . . ?
C612 C611 C616 120.0 . . ?
C612 C611 C6 127.3(4) . . ?
C616 C611 C6 112.7(4) . . ?
C611 C612 C613 120.0 . . ?
C614 C613 C612 120.0 . . ?
C613 C614 C615 120.0 . . ?
C616 C615 C614 120.0 . . ?
C615 C616 C611 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N3 N4 2.2(8) . . . . ?
C21 C2 N3 N4 -179.7(4) . . . . ?
C1 C2 N3 Zn1 171.1(4) . . . . ?
C21 C2 N3 Zn1 -10.8(6) . . . . ?
N26 Zn1 N3 C2 9.5(4) . . . . ?
O14 Zn1 N3 C2 -142.9(4) . . . . ?
O11 Zn1 N3 C2 -81.5(4) . . . . ?
N8 Zn1 N3 C2 119.4(4) . . . . ?
N26 Zn1 N3 N4 179.1(4) . . . . ?
O14 Zn1 N3 N4 26.7(4) . . . . ?
O11 Zn1 N3 N4 88.1(4) . . . . ?
N8 Zn1 N3 N4 -71.0(4) . . . . ?
C2 N3 N4 C5 -110.1(6) . . . . ?
Zn1 N3 N4 C5 80.8(5) . . . . ?
N3 N4 C5 C51 -172.1(4) . . . . ?
N3 N4 C5 C6 12.4(7) . . . . ?
N4 C5 C6 N7 -64.8(8) . . . . ?
C51 C5 C6 N7 119.7(6) . . . . ?
N4 C5 C6 C611 107.6(5) . . . . ?
C51 C5 C6 C611 -67.9(6) . . . . ?
N4 C5 C6 C601 123.1(6) . . . . ?
C51 C5 C6 C601 -52.5(7) . . . . ?
C5 C6 N7 N8 2.0(8) . . . . ?
C611 C6 N7 N8 -169.2(5) . . . . ?
C601 C6 N7 N8 175.5(4) . . . . ?
C6 N7 N8 C9 -151.7(5) . . . . ?
C6 N7 N8 Zn1 52.9(6) . . . . ?
N96 Zn1 N8 C9 4.0(3) . . . . ?
N3 Zn1 N8 C9 -172.2(3) . . . . ?
N26 Zn1 N8 C9 -99.7(4) . . . . ?
O14 Zn1 N8 C9 92.6(3) . . . . ?
N96 Zn1 N8 N7 159.4(4) . . . . ?
N3 Zn1 N8 N7 -16.8(4) . . . . ?
N26 Zn1 N8 N7 55.7(4) . . . . ?
O14 Zn1 N8 N7 -112.0(4) . . . . ?
N7 N8 C9 C91 -172.6(4) . . . . ?
Zn1 N8 C9 C91 -12.8(5) . . . . ?
N7 N8 C9 C10 5.7(7) . . . . ?
Zn1 N8 C9 C10 165.5(4) . . . . ?
N96 Zn1 O11 C12 85.7(3) . . . . ?
N3 Zn1 O11 C12 -90.4(3) . . . . ?
N26 Zn1 O11 C12 -167.1(3) . . . . ?
O14 Zn1 O11 C12 -3.0(3) . . . . ?
Zn1 O11 C12 O14 5.2(5) . . . . ?
Zn1 O11 C12 C13 -175.5(4) . . . . ?
O11 C12 O14 Zn1 -5.3(5) . . . . ?
C13 C12 O14 Zn1 175.3(4) . . . . ?
N96 Zn1 O14 C12 -90.9(3) . . . . ?
N3 Zn1 O14 C12 109.4(3) . . . . ?
O11 Zn1 O14 C12 3.0(3) . . . . ?
N8 Zn1 O14 C12 -167.3(3) . . . . ?
N3 C2 C21 N26 5.1(6) . . . . ?
C1 C2 C21 N26 -176.8(5) . . . . ?
N3 C2 C21 C22 -172.5(5) . . . . ?
C1 C2 C21 C22 5.6(8) . . . . ?
N26 C21 C22 C23 1.9(8) . . . . ?
C2 C21 C22 C23 179.4(5) . . . . ?
C21 C22 C23 C24 -0.5(11) . . . . ?
C22 C23 C24 C25 0.1(13) . . . . ?
C23 C24 C25 N26 -1.0(11) . . . . ?
C24 C25 N26 C21 2.3(8) . . . . ?
C24 C25 N26 Zn1 178.8(4) . . . . ?
C22 C21 N26 C25 -2.8(7) . . . . ?
C2 C21 N26 C25 179.6(4) . . . . ?
C22 C21 N26 Zn1 -179.7(4) . . . . ?
C2 C21 N26 Zn1 2.7(5) . . . . ?
N96 Zn1 N26 C25 19.5(4) . . . . ?
N3 Zn1 N26 C25 177.4(5) . . . . ?
O14 Zn1 N26 C25 -106.3(5) . . . . ?
O11 Zn1 N26 C25 -75.9(4) . . . . ?
N8 Zn1 N26 C25 100.1(4) . . . . ?
C12 Zn1 N26 C25 -83.8(5) . . . . ?
N96 Zn1 N26 C21 -163.9(3) . . . . ?
N3 Zn1 N26 C21 -6.0(3) . . . . ?
O14 Zn1 N26 C21 70.3(5) . . . . ?
O11 Zn1 N26 C21 100.7(3) . . . . ?
N8 Zn1 N26 C21 -83.3(4) . . . . ?
C12 Zn1 N26 C21 92.8(4) . . . . ?
N4 C5 C51 C52 -28.2(8) . . . . ?
C6 C5 C51 C52 147.6(5) . . . . ?
N4 C5 C51 C56 148.6(5) . . . . ?
C6 C5 C51 C56 -35.5(6) . . . . ?
C56 C51 C52 C53 -1.0(10) . . . . ?
C5 C51 C52 C53 175.8(6) . . . . ?
C51 C52 C53 C54 0.6(15) . . . . ?
C52 C53 C54 C55 -2.0(17) . . . . ?
C53 C54 C55 C56 3.6(13) . . . . ?
C52 C51 C56 C55 2.8(8) . . . . ?
C5 C51 C56 C55 -174.1(5) . . . . ?
C54 C55 C56 C51 -4.0(9) . . . . ?
N8 C9 C91 N96 19.2(6) . . . . ?
C10 C9 C91 N96 -159.2(5) . . . . ?
N8 C9 C91 C92 -160.3(4) . . . . ?
C10 C9 C91 C92 21.3(7) . . . . ?
N96 C91 C92 C93 -0.4(7) . . . . ?
C9 C91 C92 C93 179.0(4) . . . . ?
C91 C92 C93 C94 1.5(7) . . . . ?
C92 C93 C94 C95 -1.8(8) . . . . ?
C93 C94 C95 N96 1.0(8) . . . . ?
C94 C95 N96 C91 0.1(7) . . . . ?
C94 C95 N96 Zn1 -163.2(4) . . . . ?
C92 C91 N96 C95 -0.4(7) . . . . ?
C9 C91 N96 C95 -179.9(4) . . . . ?
C92 C91 N96 Zn1 164.2(3) . . . . ?
C9 C91 N96 Zn1 -15.3(5) . . . . ?
N3 Zn1 N96 C95 -179.4(4) . . . . ?
N26 Zn1 N96 C95 -85.7(4) . . . . ?
O14 Zn1 N96 C95 71.7(4) . . . . ?
O11 Zn1 N96 C95 10.8(4) . . . . ?
N8 Zn1 N96 C95 170.2(4) . . . . ?
C12 Zn1 N96 C95 40.9(4) . . . . ?
N26 Zn1 N96 C91 110.5(3) . . . . ?
O14 Zn1 N96 C91 -92.1(3) . . . . ?
O11 Zn1 N96 C91 -152.9(3) . . . . ?
N8 Zn1 N96 C91 6.5(3) . . . . ?
N7 C6 C601 C602 157.2(4) . . . . ?
C5 C6 C601 C602 -29.1(7) . . . . ?
C611 C6 C601 C602 8.7(8) . . . . ?
N7 C6 C601 C606 -17.8(6) . . . . ?
C5 C6 C601 C606 155.9(5) . . . . ?
C611 C6 C601 C606 -166.3(11) . . . . ?
C606 C601 C602 C603 0.0 . . . . ?
C6 C601 C602 C603 -175.4(5) . . . . ?
C601 C602 C603 C604 0.0 . . . . ?
C602 C603 C604 C605 0.0 . . . . ?
C603 C604 C605 C606 0.0 . . . . ?
C604 C605 C606 C601 0.0 . . . . ?
C602 C601 C606 C605 0.0 . . . . ?
C6 C601 C606 C605 174.7(6) . . . . ?
N7 C6 C611 C612 164.5(5) . . . . ?
C5 C6 C611 C612 -8.4(6) . . . . ?
C601 C6 C611 C612 -157.6(12) . . . . ?
N7 C6 C611 C616 -16.4(7) . . . . ?
C5 C6 C611 C616 170.7(4) . . . . ?
C601 C6 C611 C616 21.5(8) . . . . ?
C616 C611 C612 C613 0.0 . . . . ?
C6 C611 C612 C613 179.1(6) . . . . ?
C611 C612 C613 C614 0.0 . . . . ?
C612 C613 C614 C615 0.0 . . . . ?
C613 C614 C615 C616 0.0 . . . . ?
C614 C615 C616 C611 0.0 . . . . ?
C612 C611 C616 C615 0.0 . . . . ?
C6 C611 C616 C615 -179.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.960
_diffrn_reflns_theta_full        30.27
_diffrn_measured_fraction_theta_full 0.960
_refine_diff_density_max         1.548
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.117

_publ_section_references         
;

Oxford Diffraction Ltd, Crysalis Program (2005)

Oxford Diffraction Ltd, Abspack Program (2005)

Sheldrick, G.M. (1997) SHELXL program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON program, Utrecht University, The Netherlands

;

#===END

data_2
_database_code_depnum_ccdc_archive 'CCDC 649828'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cl2 N6 O10 Zn'
_chemical_formula_weight         744.83

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/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                   10.263(11)
_cell_length_b                   15.745(17)
_cell_length_c                   21.37(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.106(10)
_cell_angle_gamma                90.00
_cell_volume                     3364(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    0.951
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Walker et al., Acta Cryst 1983 A39 158'

_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  1.000

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_standards_number         ?
_diffrn_measurement_device       'Marresearch Image Plate'
_diffrn_measurement_method       
'95 frames at 2^o intervals, counting time 2 min.'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21180
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_sigmaI/netI    0.0556
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         25.86
_reflns_number_total             6402
_reflns_number_gt                5237
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'XDS (Kabsch, 1988)'
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    PLATON(Spek,2004)
_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
w=1/[\s^2^(Fo^2^)+(0.0336P)^2^+13.4547P] where P=(Fo^2^+2Fc^2^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6402
_refine_ls_number_parameters     435
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.1719
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_restrained_S_all      1.226
_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 0.73047(6) 0.78727(4) 0.53165(3) 0.02891(18) Uani 1 1 d . . .
Cl2 Cl 1.19704(16) 0.72826(9) 0.55098(8) 0.0465(4) Uani 1 1 d . . .
O21 O 1.2268(7) 0.6541(3) 0.5888(3) 0.093(2) Uani 1 1 d . . .
O22 O 1.1449(13) 0.7051(6) 0.4882(4) 0.189(5) Uani 1 1 d . . .
O23 O 1.3113(6) 0.7783(4) 0.5589(6) 0.151(4) Uani 1 1 d . . .
O24 O 1.0993(6) 0.7800(3) 0.5705(3) 0.0856(19) Uani 1 1 d . . .
Cl1 Cl 0.54988(16) 0.78670(12) 0.37308(7) 0.0521(4) Uani 1 1 d . . .
O14 O 0.6498(6) 0.7386(4) 0.3530(3) 0.0872(19) Uani 1 1 d . . .
O13 O 0.4211(6) 0.7612(5) 0.3419(3) 0.104(2) Uani 1 1 d . . .
O11 O 0.5658(5) 0.7754(3) 0.4420(2) 0.0595(13) Uani 1 1 d . . .
O12 O 0.5658(6) 0.8747(4) 0.3599(3) 0.0831(18) Uani 1 1 d . . .
O100 O 0.5711(4) 0.7242(3) 0.5653(2) 0.0475(11) Uani 1 1 d D . .
H1 H 0.543(5) 0.6722(18) 0.553(3) 0.057 Uiso 1 1 d D . .
H2 H 0.501(4) 0.752(3) 0.567(3) 0.057 Uiso 1 1 d D . .
N26 N 0.8230(4) 0.8738(3) 0.4786(2) 0.0278(10) Uani 1 1 d . . .
C25 C 0.8982(6) 0.8551(4) 0.4366(3) 0.0389(14) Uani 1 1 d . . .
H25 H 0.9246 0.7990 0.4334 0.047 Uiso 1 1 calc R . .
C24 C 0.9381(6) 0.9156(5) 0.3980(3) 0.0483(17) Uani 1 1 d . . .
H24 H 0.9894 0.9002 0.3691 0.058 Uiso 1 1 calc R . .
C23 C 0.9008(6) 0.9992(4) 0.4026(3) 0.0478(16) Uani 1 1 d . . .
H23 H 0.9262 1.0409 0.3770 0.057 Uiso 1 1 calc R . .
C22 C 0.8243(6) 1.0196(4) 0.4466(3) 0.0372(13) Uani 1 1 d . . .
H22 H 0.7993 1.0756 0.4512 0.045 Uiso 1 1 calc R . .
C21 C 0.7858(5) 0.9562(3) 0.4833(2) 0.0269(11) Uani 1 1 d . . .
C2 C 0.7031(5) 0.9732(3) 0.5311(2) 0.0266(11) Uani 1 1 d . . .
C1 C 0.6616(7) 1.0604(4) 0.5439(3) 0.0463(16) Uani 1 1 d . . .
H1A H 0.5999 1.0580 0.5715 0.056 Uiso 1 1 calc R . .
H1B H 0.6192 1.0871 0.5041 0.056 Uiso 1 1 calc R . .
H1C H 0.7389 1.0928 0.5643 0.056 Uiso 1 1 calc R . .
N3 N 0.6762(4) 0.9065(3) 0.56008(19) 0.0272(10) Uani 1 1 d . . .
N4 N 0.5989(4) 0.9080(3) 0.6063(2) 0.0296(10) Uani 1 1 d . . .
C5 C 0.6631(5) 0.8956(3) 0.6645(2) 0.0271(11) Uani 1 1 d . . .
C6 C 0.8148(5) 0.8993(3) 0.6854(2) 0.0266(11) Uani 1 1 d . . .
N7 N 0.8996(4) 0.8458(3) 0.6714(2) 0.0310(10) Uani 1 1 d . . .
N8 N 0.8512(4) 0.7786(3) 0.6299(2) 0.0293(10) Uani 1 1 d . . .
C9 C 0.9146(5) 0.7069(4) 0.6416(2) 0.0329(12) Uani 1 1 d . . .
C10 C 1.0205(7) 0.6887(5) 0.7007(3) 0.058(2) Uani 1 1 d . . .
H10A H 1.0474 0.7408 0.7233 0.070 Uiso 1 1 calc R . .
H10B H 1.0963 0.6632 0.6887 0.070 Uiso 1 1 calc R . .
H10C H 0.9858 0.6505 0.7279 0.070 Uiso 1 1 calc R . .
C91 C 0.8795(5) 0.6415(3) 0.5908(3) 0.0328(13) Uani 1 1 d . . .
C92 C 0.9143(8) 0.5572(4) 0.6016(4) 0.0558(19) Uani 1 1 d . . .
H92 H 0.9584 0.5390 0.6423 0.067 Uiso 1 1 calc R . .
C93 C 0.8831(9) 0.5001(4) 0.5515(4) 0.072(2) Uani 1 1 d . . .
H93 H 0.9063 0.4432 0.5583 0.087 Uiso 1 1 calc R . .
C94 C 0.8177(9) 0.5274(4) 0.4916(4) 0.065(2) Uani 1 1 d . . .
H94 H 0.7966 0.4898 0.4573 0.078 Uiso 1 1 calc R . .
C95 C 0.7841(6) 0.6129(4) 0.4838(3) 0.0456(16) Uani 1 1 d . . .
H95 H 0.7401 0.6321 0.4434 0.055 Uiso 1 1 calc R . .
N96 N 0.8125(4) 0.6684(3) 0.5321(2) 0.0295(10) Uani 1 1 d . . .
C52 C 0.4495(7) 0.8993(7) 0.7011(4) 0.080(3) Uani 1 1 d . . .
H52 H 0.4069 0.9233 0.6620 0.096 Uiso 1 1 calc R . .
C54 C 0.4376(9) 0.8467(7) 0.8047(4) 0.083(3) Uani 1 1 d . . .
H54 H 0.3873 0.8343 0.8347 0.099 Uiso 1 1 calc R . .
C56 C 0.6456(6) 0.8491(4) 0.7738(3) 0.0409(14) Uani 1 1 d . . .
H56 H 0.7371 0.8384 0.7836 0.049 Uiso 1 1 calc R . .
C55 C 0.5709(9) 0.8314(5) 0.8189(3) 0.061(2) Uani 1 1 d . . .
H55 H 0.6123 0.8091 0.8588 0.073 Uiso 1 1 calc R . .
C53 C 0.3770(9) 0.8800(9) 0.7470(5) 0.111(4) Uani 1 1 d . . .
H53 H 0.2854 0.8902 0.7378 0.134 Uiso 1 1 calc R . .
C51 C 0.5852(5) 0.8826(4) 0.7141(3) 0.0336(13) Uani 1 1 d . . .
C61 C 0.8717(6) 0.9738(4) 0.7244(3) 0.0329(13) Uani 1 1 d . . .
C62 C 0.7960(7) 1.0474(4) 0.7244(3) 0.0453(16) Uani 1 1 d . . .
H62 H 0.7069 1.0482 0.7023 0.054 Uiso 1 1 calc R . .
C63 C 0.8527(8) 1.1197(5) 0.7571(4) 0.064(2) Uani 1 1 d . . .
H63 H 0.8016 1.1685 0.7567 0.077 Uiso 1 1 calc R . .
C64 C 0.9844(9) 1.1187(5) 0.7902(4) 0.077(3) Uani 1 1 d . . .
H64 H 1.0225 1.1671 0.8118 0.092 Uiso 1 1 calc R . .
C65 C 1.0600(8) 1.0463(6) 0.7913(4) 0.080(3) Uani 1 1 d . . .
H65 H 1.1489 1.0460 0.8138 0.096 Uiso 1 1 calc R . .
C66 C 1.0047(7) 0.9734(5) 0.7590(3) 0.0554(19) Uani 1 1 d . . .
H66 H 1.0561 0.9246 0.7604 0.066 Uiso 1 1 calc R . .
O101 O 0.422(2) 0.5733(15) 0.4208(11) 0.112(7) Uiso 0.33 1 d P . .
O102 O 0.4531(18) 0.5897(12) 0.4821(10) 0.084(5) Uiso 0.33 1 d P . .
O103 O 0.528(4) 0.549(3) 0.5508(19) 0.212(15) Uiso 0.33 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0367(4) 0.0225(3) 0.0270(3) -0.0007(3) 0.0061(3) 0.0039(3)
Cl2 0.0457(9) 0.0324(8) 0.0613(10) 0.0032(7) 0.0117(8) -0.0005(7)
O21 0.134(6) 0.040(3) 0.099(5) 0.023(3) 0.012(4) 0.008(3)
O22 0.326(14) 0.138(8) 0.072(5) -0.040(5) -0.023(7) 0.103(9)
O23 0.054(4) 0.057(4) 0.359(13) 0.036(6) 0.079(6) 0.006(3)
O24 0.075(4) 0.058(3) 0.140(6) 0.003(4) 0.059(4) 0.015(3)
Cl1 0.0483(9) 0.0689(11) 0.0325(8) -0.0068(8) -0.0045(7) 0.0044(9)
O14 0.092(4) 0.107(5) 0.063(4) -0.010(3) 0.020(3) 0.048(4)
O13 0.065(4) 0.159(7) 0.071(4) -0.017(4) -0.019(3) -0.038(4)
O11 0.056(3) 0.085(4) 0.033(2) -0.001(2) 0.001(2) -0.013(3)
O12 0.113(5) 0.060(4) 0.069(4) 0.013(3) 0.007(3) 0.003(3)
O100 0.035(2) 0.048(3) 0.060(3) 0.001(2) 0.013(2) 0.001(2)
N26 0.026(2) 0.032(2) 0.024(2) 0.0012(19) 0.0023(18) 0.0037(19)
C25 0.036(3) 0.048(4) 0.033(3) -0.004(3) 0.008(3) 0.002(3)
C24 0.042(4) 0.070(5) 0.037(3) 0.003(3) 0.018(3) -0.002(3)
C23 0.049(4) 0.056(4) 0.040(4) 0.015(3) 0.014(3) -0.006(3)
C22 0.044(3) 0.034(3) 0.033(3) 0.006(3) 0.007(3) 0.001(3)
C21 0.029(3) 0.026(3) 0.022(3) 0.002(2) -0.002(2) 0.002(2)
C2 0.022(3) 0.030(3) 0.025(3) -0.002(2) -0.001(2) 0.003(2)
C1 0.062(4) 0.029(3) 0.050(4) 0.002(3) 0.019(3) 0.013(3)
N3 0.029(2) 0.031(2) 0.021(2) -0.0006(19) 0.0049(18) 0.0028(19)
N4 0.030(2) 0.035(3) 0.026(2) -0.003(2) 0.0112(19) 0.007(2)
C5 0.028(3) 0.026(3) 0.027(3) -0.009(2) 0.006(2) -0.001(2)
C6 0.030(3) 0.030(3) 0.022(3) -0.002(2) 0.009(2) -0.001(2)
N7 0.031(2) 0.034(3) 0.026(2) -0.010(2) 0.0031(19) -0.001(2)
N8 0.024(2) 0.032(2) 0.031(2) -0.004(2) 0.0057(18) 0.002(2)
C9 0.036(3) 0.036(3) 0.028(3) 0.004(3) 0.010(2) 0.008(3)
C10 0.070(5) 0.063(5) 0.033(3) -0.005(3) -0.007(3) 0.024(4)
C91 0.035(3) 0.025(3) 0.041(3) 0.002(2) 0.015(3) 0.009(2)
C92 0.077(5) 0.033(4) 0.055(4) 0.003(3) 0.011(4) 0.016(3)
C93 0.104(7) 0.026(4) 0.085(6) -0.005(4) 0.017(5) 0.017(4)
C94 0.095(6) 0.031(4) 0.070(5) -0.020(4) 0.018(5) 0.007(4)
C95 0.050(4) 0.039(3) 0.044(4) -0.015(3) 0.004(3) 0.003(3)
N96 0.032(2) 0.025(2) 0.032(2) -0.0015(19) 0.009(2) 0.0007(19)
C52 0.038(4) 0.156(9) 0.051(4) 0.025(5) 0.020(3) 0.028(5)
C54 0.080(6) 0.123(8) 0.059(5) 0.001(5) 0.046(5) -0.013(6)
C56 0.048(4) 0.044(4) 0.033(3) -0.002(3) 0.012(3) 0.000(3)
C55 0.085(6) 0.063(5) 0.042(4) 0.005(3) 0.029(4) -0.003(4)
C53 0.046(5) 0.219(14) 0.080(7) 0.024(8) 0.038(5) 0.020(7)
C51 0.034(3) 0.039(3) 0.032(3) -0.007(2) 0.014(2) 0.000(3)
C61 0.035(3) 0.039(3) 0.025(3) -0.012(2) 0.008(2) -0.004(3)
C62 0.050(4) 0.039(3) 0.045(4) -0.015(3) 0.006(3) -0.001(3)
C63 0.071(5) 0.042(4) 0.075(5) -0.022(4) 0.008(4) -0.001(4)
C64 0.083(6) 0.061(5) 0.082(6) -0.042(5) 0.009(5) -0.026(5)
C65 0.049(5) 0.093(7) 0.088(6) -0.044(5) -0.005(4) -0.017(5)
C66 0.045(4) 0.063(5) 0.052(4) -0.026(4) -0.003(3) -0.004(3)

_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 N96 2.051(5) . ?
Zn1 N3 2.087(5) . ?
Zn1 N26 2.129(5) . ?
Zn1 O100 2.171(5) . ?
Zn1 N8 2.187(5) . ?
Zn1 O11 2.257(5) . ?
Cl2 O22 1.376(8) . ?
Cl2 O23 1.391(6) . ?
Cl2 O21 1.413(5) . ?
Cl2 O24 1.426(5) . ?
Cl1 O13 1.398(6) . ?
Cl1 O14 1.418(5) . ?
Cl1 O12 1.430(6) . ?
Cl1 O11 1.455(5) . ?
N26 C25 1.342(7) . ?
N26 C21 1.362(7) . ?
C25 C24 1.383(9) . ?
C24 C23 1.379(10) . ?
C23 C22 1.392(8) . ?
C22 C21 1.381(8) . ?
C21 C2 1.494(7) . ?
C2 N3 1.282(7) . ?
C2 C1 1.481(7) . ?
N3 N4 1.400(6) . ?
N4 C5 1.283(7) . ?
C5 C51 1.481(7) . ?
C5 C6 1.520(7) . ?
C6 N7 1.295(7) . ?
C6 C61 1.481(7) . ?
N7 N8 1.397(6) . ?
N8 C9 1.298(7) . ?
C9 C91 1.480(8) . ?
C9 C10 1.494(8) . ?
C91 N96 1.356(7) . ?
C91 C92 1.382(8) . ?
C92 C93 1.379(10) . ?
C93 C94 1.373(11) . ?
C94 C95 1.391(9) . ?
C95 N96 1.332(7) . ?
C52 C51 1.383(9) . ?
C52 C53 1.392(10) . ?
C54 C55 1.354(11) . ?
C54 C53 1.355(13) . ?
C56 C51 1.389(8) . ?
C56 C55 1.390(9) . ?
C61 C62 1.394(8) . ?
C61 C66 1.397(8) . ?
C62 C63 1.392(9) . ?
C63 C64 1.376(11) . ?
C64 C65 1.377(12) . ?
C65 C66 1.391(10) . ?

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
N96 Zn1 N3 162.85(17) . . ?
N96 Zn1 N26 110.73(18) . . ?
N3 Zn1 N26 76.12(18) . . ?
N96 Zn1 O100 85.42(18) . . ?
N3 Zn1 O100 92.55(18) . . ?
N26 Zn1 O100 158.44(17) . . ?
N96 Zn1 N8 78.24(17) . . ?
N3 Zn1 N8 84.67(17) . . ?
N26 Zn1 N8 109.10(17) . . ?
O100 Zn1 N8 87.61(18) . . ?
N96 Zn1 O11 98.97(19) . . ?
N3 Zn1 O11 97.11(18) . . ?
N26 Zn1 O11 86.51(18) . . ?
O100 Zn1 O11 76.63(19) . . ?
N8 Zn1 O11 164.19(17) . . ?
O22 Cl2 O23 113.5(8) . . ?
O22 Cl2 O21 109.0(5) . . ?
O23 Cl2 O21 109.3(5) . . ?
O22 Cl2 O24 107.0(5) . . ?
O23 Cl2 O24 105.7(4) . . ?
O21 Cl2 O24 112.3(4) . . ?
O13 Cl1 O14 111.9(4) . . ?
O13 Cl1 O12 108.8(4) . . ?
O14 Cl1 O12 109.6(4) . . ?
O13 Cl1 O11 108.9(4) . . ?
O14 Cl1 O11 108.6(3) . . ?
O12 Cl1 O11 109.0(3) . . ?
Cl1 O11 Zn1 137.7(3) . . ?
C25 N26 C21 118.1(5) . . ?
C25 N26 Zn1 127.5(4) . . ?
C21 N26 Zn1 113.8(3) . . ?
N26 C25 C24 122.7(6) . . ?
C23 C24 C25 119.3(6) . . ?
C24 C23 C22 118.5(6) . . ?
C21 C22 C23 119.6(6) . . ?
N26 C21 C22 121.7(5) . . ?
N26 C21 C2 115.7(4) . . ?
C22 C21 C2 122.6(5) . . ?
N3 C2 C1 124.7(5) . . ?
N3 C2 C21 113.7(4) . . ?
C1 C2 C21 121.6(5) . . ?
C2 N3 N4 123.0(4) . . ?
C2 N3 Zn1 119.7(3) . . ?
N4 N3 Zn1 116.9(3) . . ?
C5 N4 N3 115.6(4) . . ?
N4 C5 C51 118.3(5) . . ?
N4 C5 C6 123.1(5) . . ?
C51 C5 C6 118.5(5) . . ?
N7 C6 C61 116.5(5) . . ?
N7 C6 C5 127.2(5) . . ?
C61 C6 C5 116.3(4) . . ?
C6 N7 N8 118.6(4) . . ?
C9 N8 N7 116.4(4) . . ?
C9 N8 Zn1 113.0(4) . . ?
N7 N8 Zn1 127.2(3) . . ?
N8 C9 C91 115.8(5) . . ?
N8 C9 C10 124.5(5) . . ?
C91 C9 C10 119.7(5) . . ?
N96 C91 C92 120.8(6) . . ?
N96 C91 C9 116.8(5) . . ?
C92 C91 C9 122.4(6) . . ?
C93 C92 C91 119.4(7) . . ?
C94 C93 C92 119.9(6) . . ?
C93 C94 C95 118.1(7) . . ?
N96 C95 C94 122.5(6) . . ?
C95 N96 C91 119.2(5) . . ?
C95 N96 Zn1 125.3(4) . . ?
C91 N96 Zn1 114.2(3) . . ?
C51 C52 C53 119.4(7) . . ?
C55 C54 C53 120.4(7) . . ?
C51 C56 C55 120.8(6) . . ?
C54 C55 C56 119.8(7) . . ?
C54 C53 C52 121.2(8) . . ?
C52 C51 C56 118.5(6) . . ?
C52 C51 C5 120.8(5) . . ?
C56 C51 C5 120.6(5) . . ?
C62 C61 C66 118.8(6) . . ?
C62 C61 C6 120.6(5) . . ?
C66 C61 C6 120.5(5) . . ?
C63 C62 C61 120.6(6) . . ?
C64 C63 C62 119.9(7) . . ?
C63 C64 C65 120.2(7) . . ?
C64 C65 C66 120.6(7) . . ?
C65 C66 C61 119.9(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O13 Cl1 O11 Zn1 174.6(5) . . . . ?
O14 Cl1 O11 Zn1 52.5(6) . . . . ?
O12 Cl1 O11 Zn1 -66.8(6) . . . . ?
N96 Zn1 O11 Cl1 -85.9(5) . . . . ?
N3 Zn1 O11 Cl1 100.1(5) . . . . ?
N26 Zn1 O11 Cl1 24.6(5) . . . . ?
O100 Zn1 O11 Cl1 -168.9(5) . . . . ?
N8 Zn1 O11 Cl1 -164.3(5) . . . . ?
N96 Zn1 N26 C25 16.7(5) . . . . ?
N3 Zn1 N26 C25 -179.8(5) . . . . ?
O100 Zn1 N26 C25 -119.9(6) . . . . ?
N8 Zn1 N26 C25 100.9(5) . . . . ?
O11 Zn1 N26 C25 -81.6(5) . . . . ?
N96 Zn1 N26 C21 -171.9(3) . . . . ?
N3 Zn1 N26 C21 -8.4(3) . . . . ?
O100 Zn1 N26 C21 51.6(6) . . . . ?
N8 Zn1 N26 C21 -87.6(4) . . . . ?
O11 Zn1 N26 C21 89.8(4) . . . . ?
C21 N26 C25 C24 -0.5(8) . . . . ?
Zn1 N26 C25 C24 170.6(4) . . . . ?
N26 C25 C24 C23 0.6(9) . . . . ?
C25 C24 C23 C22 0.2(10) . . . . ?
C24 C23 C22 C21 -1.2(9) . . . . ?
C25 N26 C21 C22 -0.5(7) . . . . ?
Zn1 N26 C21 C22 -172.8(4) . . . . ?
C25 N26 C21 C2 -179.6(4) . . . . ?
Zn1 N26 C21 C2 8.1(5) . . . . ?
C23 C22 C21 N26 1.3(8) . . . . ?
C23 C22 C21 C2 -179.6(5) . . . . ?
N26 C21 C2 N3 -1.6(6) . . . . ?
C22 C21 C2 N3 179.3(5) . . . . ?
N26 C21 C2 C1 176.6(5) . . . . ?
C22 C21 C2 C1 -2.4(8) . . . . ?
C1 C2 N3 N4 2.5(8) . . . . ?
C21 C2 N3 N4 -179.3(4) . . . . ?
C1 C2 N3 Zn1 175.6(4) . . . . ?
C21 C2 N3 Zn1 -6.2(6) . . . . ?
N96 Zn1 N3 C2 124.0(6) . . . . ?
N26 Zn1 N3 C2 8.2(4) . . . . ?
O100 Zn1 N3 C2 -153.2(4) . . . . ?
N8 Zn1 N3 C2 119.4(4) . . . . ?
O11 Zn1 N3 C2 -76.4(4) . . . . ?
N96 Zn1 N3 N4 -62.4(7) . . . . ?
N26 Zn1 N3 N4 -178.3(4) . . . . ?
O100 Zn1 N3 N4 20.3(3) . . . . ?
N8 Zn1 N3 N4 -67.1(3) . . . . ?
O11 Zn1 N3 N4 97.1(3) . . . . ?
C2 N3 N4 C5 -108.4(6) . . . . ?
Zn1 N3 N4 C5 78.3(5) . . . . ?
N3 N4 C5 C51 -170.2(4) . . . . ?
N3 N4 C5 C6 13.8(7) . . . . ?
N4 C5 C6 N7 -69.8(8) . . . . ?
C51 C5 C6 N7 114.3(6) . . . . ?
N4 C5 C6 C61 108.1(6) . . . . ?
C51 C5 C6 C61 -67.8(6) . . . . ?
C61 C6 N7 N8 -174.3(4) . . . . ?
C5 C6 N7 N8 3.6(8) . . . . ?
C6 N7 N8 C9 -144.7(5) . . . . ?
C6 N7 N8 Zn1 57.9(6) . . . . ?
N96 Zn1 N8 C9 0.2(4) . . . . ?
N3 Zn1 N8 C9 178.8(4) . . . . ?
N26 Zn1 N8 C9 -107.9(4) . . . . ?
O100 Zn1 N8 C9 86.0(4) . . . . ?
O11 Zn1 N8 C9 81.6(7) . . . . ?
N96 Zn1 N8 N7 158.3(4) . . . . ?
N3 Zn1 N8 N7 -23.1(4) . . . . ?
N26 Zn1 N8 N7 50.2(4) . . . . ?
O100 Zn1 N8 N7 -115.9(4) . . . . ?
O11 Zn1 N8 N7 -120.4(7) . . . . ?
N7 N8 C9 C91 -168.8(4) . . . . ?
Zn1 N8 C9 C91 -8.2(6) . . . . ?
N7 N8 C9 C10 9.2(8) . . . . ?
Zn1 N8 C9 C10 169.8(5) . . . . ?
N8 C9 C91 N96 16.0(7) . . . . ?
C10 C9 C91 N96 -162.1(5) . . . . ?
N8 C9 C91 C92 -165.0(6) . . . . ?
C10 C9 C91 C92 16.9(9) . . . . ?
N96 C91 C92 C93 1.5(11) . . . . ?
C9 C91 C92 C93 -177.4(7) . . . . ?
C91 C92 C93 C94 -0.1(13) . . . . ?
C92 C93 C94 C95 -0.5(13) . . . . ?
C93 C94 C95 N96 -0.2(12) . . . . ?
C94 C95 N96 C91 1.6(10) . . . . ?
C94 C95 N96 Zn1 -164.7(6) . . . . ?
C92 C91 N96 C95 -2.2(9) . . . . ?
C9 C91 N96 C95 176.8(5) . . . . ?
C92 C91 N96 Zn1 165.5(5) . . . . ?
C9 C91 N96 Zn1 -15.5(6) . . . . ?
N3 Zn1 N96 C95 170.5(6) . . . . ?
N26 Zn1 N96 C95 -78.6(5) . . . . ?
O100 Zn1 N96 C95 86.7(5) . . . . ?
N8 Zn1 N96 C95 175.2(5) . . . . ?
O11 Zn1 N96 C95 11.0(5) . . . . ?
N3 Zn1 N96 C91 3.6(8) . . . . ?
N26 Zn1 N96 C91 114.5(4) . . . . ?
O100 Zn1 N96 C91 -80.1(4) . . . . ?
N8 Zn1 N96 C91 8.4(4) . . . . ?
O11 Zn1 N96 C91 -155.8(4) . . . . ?
C53 C54 C55 C56 -0.7(15) . . . . ?
C51 C56 C55 C54 0.2(11) . . . . ?
C55 C54 C53 C52 0.0(18) . . . . ?
C51 C52 C53 C54 1.4(18) . . . . ?
C53 C52 C51 C56 -1.8(13) . . . . ?
C53 C52 C51 C5 174.9(9) . . . . ?
C55 C56 C51 C52 1.1(10) . . . . ?
C55 C56 C51 C5 -175.6(6) . . . . ?
N4 C5 C51 C52 -12.2(9) . . . . ?
C6 C5 C51 C52 163.9(7) . . . . ?
N4 C5 C51 C56 164.4(5) . . . . ?
C6 C5 C51 C56 -19.4(8) . . . . ?
N7 C6 C61 C62 158.6(5) . . . . ?
C5 C6 C61 C62 -19.5(8) . . . . ?
N7 C6 C61 C66 -17.7(8) . . . . ?
C5 C6 C61 C66 164.2(6) . . . . ?
C66 C61 C62 C63 1.3(10) . . . . ?
C6 C61 C62 C63 -175.1(6) . . . . ?
C61 C62 C63 C64 -0.3(12) . . . . ?
C62 C63 C64 C65 -0.5(14) . . . . ?
C63 C64 C65 C66 0.2(15) . . . . ?
C64 C65 C66 C61 0.8(13) . . . . ?
C62 C61 C66 C65 -1.5(11) . . . . ?
C6 C61 C66 C65 174.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.86
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.939
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.093

_publ_section_references         
;

Kabsch, W. (1988), J.Appl.Cryst 21 916-932.

Sheldrick, G.M. (1997) SHELX97 program for crystallography refinement.
University of Gottingen, Germany.

Spek, A.L., (2004) PLATON-94 program, Utrecht University, The Netherlands

Walker, N. and Stuart, D., Acta Crystl 1983 A39 158.

;

#===END