# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2002

data_upei06
_database_code_CSD                  187761

_journal_coden_Cambridge      182


loop_
_publ_author_name
'Zaworotko, Mike'
'McManus, Gregory J.'
'Moulton, Brian'
'Wagner, Brian D.'

_publ_contact_author_name     	'Prof Mike Zaworotko'  
_publ_contact_author_address 
;
Department of Chemistry
University of South Florida
SCA400
4202 E. Fowler Avenue
Tampa
Florida
33620
UNITED STATES OF AMERICA
;

_publ_contact_author_email       'ZAWORO@CHUMA1.CAS.USF.EDU'

_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
Exciplex Fluorescence of
{[Zn(4,4'-bipyridine)1.5(NO3)2}]*CH3OH*0.5pyrene}n: a Coordination Polymer
Containing Intercalated Pyrene Molecul
;

_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C24 H20 N5 O7 Zn' 
_chemical_formula_weight          555.82 

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                    10.0919(7) 
_cell_length_b                    11.3865(8) 
_cell_length_c                    12.1526(8) 
_cell_angle_alpha                 88.1820(10) 
_cell_angle_beta                  68.5700(10) 
_cell_angle_gamma                 69.2390(10) 
_cell_volume                      1207.82(14) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     200(2) 
_cell_measurement_reflns_used     7041 
_cell_measurement_theta_min       2.33 
_cell_measurement_theta_max       28.09 

_exptl_crystal_description        needle 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.05 
_exptl_crystal_size_min           0.02 
_exptl_crystal_density_meas       0 
_exptl_crystal_density_diffrn     1.528 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              570 
_exptl_absorpt_coefficient_mu     1.072 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       200(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'CCD area detector' 
_diffrn_measurement_method        'phi and omega scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14855 
_diffrn_reflns_av_R_equivalents   0.0406 
_diffrn_reflns_av_sigmaI/netI     0.0506 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -15 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        -16 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.81 
_diffrn_reflns_theta_max          28.27 
_reflns_number_total              5522 
_reflns_number_gt                 4519 
_reflns_threshold_expression      >2sigma(I) 

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

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

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0537P)^2^+0.1811P] 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          5522 
_refine_ls_number_parameters      502 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0572 
_refine_ls_R_factor_gt            0.0434 
_refine_ls_wR_factor_ref          0.1049 
_refine_ls_wR_factor_gt           0.0985 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.037 
_refine_ls_shift/su_max           0.005 
_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 0.59808(3) 0.11789(2) 0.24992(2) 0.02904(10) Uani 1 1 d . A . 
N4 N 0.2841(2) 0.2092(2) 0.4047(2) 0.0468(6) Uani 1 1 d . . . 
O1 O 0.8024(2) 0.05756(17) 0.07174(15) 0.0398(4) Uani 1 1 d . . . 
O2 O 0.57200(19) 0.12978(17) 0.07507(15) 0.0365(4) Uani 1 1 d . . . 
O3 O 0.7651(2) 0.0634(2) -0.09370(16) 0.0556(5) Uani 1 1 d . . . 
N5 N 0.7148(2) 0.08297(19) 0.01473(17) 0.0350(5) Uani 1 1 d . . . 
O4 O 0.4125(2) 0.17680(19) 0.41566(17) 0.0475(5) Uani 1 1 d . . . 
O5 O 0.2851(3) 0.1933(3) 0.3052(2) 0.0771(7) Uani 1 1 d . . . 
O6 O 0.1665(2) 0.2505(3) 0.4944(2) 0.0778(7) Uani 1 1 d . . . 
N1 N 0.5983(2) -0.06916(18) 0.23989(16) 0.0304(4) Uani 1 1 d . . . 
N2 N 0.5922(2) 0.30880(19) 0.23785(18) 0.0360(5) Uani 1 1 d . . . 
N3 N 0.7503(2) 0.07439(18) 0.34301(17) 0.0285(4) Uani 1 1 d . . . 
C1 C 0.6742(3) -0.1607(2) 0.2919(2) 0.0377(6) Uani 1 1 d . . . 
H1 H 0.7291 -0.1401 0.3323 0.045 Uiso 1 1 calc R . . 
C2 C 0.6766(3) -0.2817(2) 0.2899(2) 0.0386(6) Uani 1 1 d . . . 
H2 H 0.7310 -0.3419 0.3292 0.046 Uiso 1 1 calc R . . 
C3 C 0.5998(3) -0.3166(2) 0.2304(2) 0.0317(5) Uani 1 1 d . . . 
C4 C 0.5236(3) -0.2231(2) 0.1739(2) 0.0376(6) Uani 1 1 d . . . 
H4 H 0.4705 -0.2423 0.1309 0.045 Uiso 1 1 calc R . . 
C5 C 0.5254(3) -0.1034(2) 0.1807(2) 0.0359(5) Uani 1 1 d . . . 
H5 H 0.4725 -0.0416 0.1416 0.043 Uiso 1 1 calc R . . 
C6 C 0.5944(8) 0.3664(5) 0.3322(5) 0.060(2) Uani 0.581(6) 1 d P A 1 
H6 H 0.5919 0.3236 0.4009 0.072 Uiso 0.581(6) 1 calc PR A 1 
C7 C 0.6002(8) 0.4857(5) 0.3318(5) 0.060(2) Uani 0.581(6) 1 d P A 1 
H7 H 0.6063 0.5225 0.3980 0.072 Uiso 0.581(6) 1 calc PR A 1 
C8 C 0.5970(3) 0.5544(2) 0.2303(2) 0.0340(5) Uani 1 1 d . . . 
C9 C 0.5851(8) 0.4926(5) 0.1425(5) 0.0435(14) Uani 0.581(6) 1 d P A 1 
H9 H 0.5791 0.5334 0.0741 0.052 Uiso 0.581(6) 1 calc PR A 1 
C10 C 0.5815(8) 0.3735(6) 0.1494(5) 0.0428(14) Uani 0.581(6) 1 d P A 1 
H10 H 0.5706 0.3361 0.0861 0.051 Uiso 0.581(6) 1 calc PR A 1 
C6' C 0.7083(8) 0.3397(6) 0.2491(7) 0.041(2) Uani 0.419(6) 1 d P A 2 
H6' H 0.7907 0.2738 0.2598 0.049 Uiso 0.419(6) 1 calc PR A 2 
C7' C 0.7121(8) 0.4574(6) 0.2457(7) 0.043(2) Uani 0.419(6) 1 d P A 2 
H7' H 0.7951 0.4721 0.2540 0.052 Uiso 0.419(6) 1 calc PR A 2 
C9' C 0.4913(11) 0.5253(7) 0.1992(9) 0.045(2) Uani 0.419(6) 1 d P A 2 
H9' H 0.4187 0.5880 0.1753 0.054 Uiso 0.419(6) 1 calc PR A 2 
C10' C 0.4950(11) 0.4025(7) 0.2042(9) 0.046(2) Uani 0.419(6) 1 d P A 2 
H10' H 0.4232 0.3833 0.1820 0.055 Uiso 0.419(6) 1 calc PR A 2 
C11B C 0.8965(10) 0.0643(13) 0.2900(7) 0.0322(19) Uani 0.55(2) 1 d P A 4 
H11B H 0.9333 0.0759 0.2081 0.039 Uiso 0.55(2) 1 calc PR A 4 
C12B C 0.9967(8) 0.0380(15) 0.3486(6) 0.036(2) Uani 0.55(2) 1 d P A 4 
H12B H 1.0982 0.0350 0.3080 0.043 Uiso 0.55(2) 1 calc PR A 4 
C14B C 0.797(2) 0.0333(13) 0.5234(16) 0.033(2) Uani 0.55(2) 1 d P A 4 
H14B H 0.7581 0.0242 0.6058 0.039 Uiso 0.55(2) 1 calc PR A 4 
C15B C 0.705(2) 0.0629(15) 0.4640(17) 0.039(3) Uani 0.55(2) 1 d P A 4 
H15B H 0.5996 0.0772 0.5074 0.047 Uiso 0.55(2) 1 calc PR A 4 
C11C C 0.9017(11) 0.0118(12) 0.2857(8) 0.0284(19) Uani 0.45(2) 1 d P A 5 
H11C H 0.9410 -0.0106 0.2022 0.034 Uiso 0.45(2) 1 calc PR A 5 
C12C C 1.0010(9) -0.0207(12) 0.3437(7) 0.029(2) Uani 0.45(2) 1 d P A 5 
H12C H 1.1065 -0.0681 0.3007 0.035 Uiso 0.45(2) 1 calc PR A 5 
C14C C 0.788(2) 0.0739(16) 0.5250(19) 0.034(3) Uani 0.45(2) 1 d P A 5 
H14C H 0.7435 0.0955 0.6087 0.040 Uiso 0.45(2) 1 calc PR A 5 
C15C C 0.694(3) 0.100(2) 0.4565(19) 0.037(3) Uani 0.45(2) 1 d P A 5 
H15C H 0.5862 0.1380 0.4965 0.045 Uiso 0.45(2) 1 calc PR A 5 
C13 C 0.9475(2) 0.0159(2) 0.46718(19) 0.0274(5) Uani 1 1 d . . . 
C1P C 0.8168(16) 0.5307(12) 0.8415(10) 0.084(4) Uani 0.522(15) 1 d P B 6 
H1P H 0.7663 0.5892 0.7988 0.101 Uiso 0.522(15) 1 calc PR B 6 
C2P C 0.969(2) 0.3621(19) 0.965(2) 0.053(3) Uani 0.522(15) 1 d P B 6 
C3P C 0.965(3) 0.4913(12) 0.967(2) 0.039(3) Uani 0.522(15) 1 d P . 6 
C4P C 1.046(3) 0.2673(19) 1.0248(16) 0.060(4) Uani 0.522(15) 1 d P B 6 
H4P H 1.0457 0.1843 1.0220 0.072 Uiso 0.522(15) 1 calc PR B 6 
C5P C 0.8818(13) 0.5710(12) 0.9091(10) 0.056(2) Uani 0.522(15) 1 d P . 6 
C6P C 1.1215(14) 0.2991(11) 1.0858(14) 0.062(3) Uani 0.522(15) 1 d P . 6 
H6P H 1.1752 0.2376 1.1246 0.074 Uiso 0.522(15) 1 calc PR B 6 
C7P C 0.901(2) 0.3228(14) 0.8956(12) 0.074(4) Uani 0.522(15) 1 d P B 6 
H7P H 0.9088 0.2375 0.8900 0.089 Uiso 0.522(15) 1 calc PR B 6 
C8P C 0.8240(18) 0.4118(14) 0.8355(10) 0.092(4) Uani 0.522(15) 1 d P B 6 
H8P H 0.7766 0.3871 0.7906 0.111 Uiso 0.522(15) 1 calc PR B 6 
C1P' C 0.9556(14) 0.2718(14) 0.9115(14) 0.079(4) Uani 0.478(15) 1 d P B 7 
H1P' H 0.9580 0.1886 0.9253 0.095 Uiso 0.478(15) 1 calc PR B 7 
C2P' C 1.0849(16) 0.3467(15) 1.1371(12) 0.077(4) Uani 0.478(15) 1 d P . 7 
H2P' H 1.1205 0.3052 1.1955 0.093 Uiso 0.478(15) 1 calc PR B 7 
C3P' C 0.9072(16) 0.3288(18) 0.8271(15) 0.099(5) Uani 0.478(15) 1 d P B 7 
H3P' H 0.8774 0.2839 0.7818 0.119 Uiso 0.478(15) 1 calc PR B 7 
C4P' C 0.9323(13) 0.5271(13) 0.8727(11) 0.057(3) Uani 0.478(15) 1 d P . 7 
C5P' C 0.8991(16) 0.452(2) 0.8037(11) 0.100(5) Uani 0.478(15) 1 d P B 7 
H5P' H 0.8707 0.4859 0.7397 0.120 Uiso 0.478(15) 1 calc PR B 7 
C6P' C 0.999(2) 0.3302(19) 0.975(2) 0.050(4) Uani 0.478(15) 1 d P B 7 
C7P' C 1.053(3) 0.283(2) 1.068(2) 0.072(7) Uani 0.478(15) 1 d P B 7 
H7P' H 1.0676 0.1975 1.0807 0.087 Uiso 0.478(15) 1 calc PR B 7 
C8P' C 0.981(3) 0.4547(13) 0.964(2) 0.034(3) Uani 0.478(15) 1 d P . 7 
O1S O 0.9128(12) 0.3313(11) 0.4020(13) 0.123(5) Uani 0.462(15) 1 d P C 8 
C1S C 0.824(3) 0.390(3) 0.493(2) 0.123(9) Uani 0.462(15) 1 d P C 8 
H1S1 H 0.7980 0.4808 0.4850 0.148 Uiso 0.462(15) 1 calc PR C 8 
H1S2 H 0.8677 0.3688 0.5543 0.148 Uiso 0.462(15) 1 calc PR C 8 
H1S3 H 0.7304 0.3710 0.5169 0.148 Uiso 0.462(15) 1 calc PR C 8 
C2S C 0.8427(15) 0.4548(14) 0.5151(16) 0.144(6) Uani 0.538(15) 1 d P C 9 
H2S1 H 0.7373 0.5143 0.5348 0.173 Uiso 0.538(15) 1 calc PR C 9 
H2S2 H 0.9018 0.4510 0.4301 0.173 Uiso 0.538(15) 1 calc PR C 9 
H2S3 H 0.8895 0.4832 0.5615 0.173 Uiso 0.538(15) 1 calc PR C 9 
O2S O 0.8417(14) 0.3350(13) 0.5423(18) 0.184(8) Uani 0.538(15) 1 d P C 9 

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 0.03019(16) 0.03306(16) 0.02547(15) 0.00551(10) -0.01291(12) -0.01120(12) 
N4 0.0333(12) 0.0637(16) 0.0404(13) 0.0114(11) -0.0159(11) -0.0129(11) 
O1 0.0390(10) 0.0522(11) 0.0336(9) 0.0069(8) -0.0203(8) -0.0163(8) 
O2 0.0295(9) 0.0456(10) 0.0349(9) 0.0073(8) -0.0118(8) -0.0150(8) 
O3 0.0536(12) 0.0898(16) 0.0232(9) 0.0035(9) -0.0136(9) -0.0269(11) 
N5 0.0383(12) 0.0422(12) 0.0274(11) 0.0057(9) -0.0133(9) -0.0173(10) 
O4 0.0302(9) 0.0645(13) 0.0451(11) 0.0046(9) -0.0153(9) -0.0134(9) 
O5 0.0778(17) 0.108(2) 0.0502(14) 0.0164(13) -0.0409(13) -0.0229(15) 
O6 0.0315(11) 0.109(2) 0.0625(15) 0.0006(14) 0.0001(11) -0.0091(12) 
N1 0.0304(10) 0.0367(11) 0.0257(10) 0.0070(8) -0.0106(8) -0.0145(9) 
N2 0.0409(12) 0.0357(11) 0.0322(11) 0.0064(9) -0.0171(10) -0.0120(9) 
N3 0.0290(10) 0.0322(10) 0.0268(10) 0.0053(8) -0.0131(8) -0.0118(8) 
C1 0.0460(15) 0.0395(14) 0.0346(13) 0.0055(11) -0.0215(12) -0.0171(12) 
C2 0.0475(15) 0.0353(13) 0.0373(14) 0.0065(11) -0.0238(12) -0.0124(11) 
C3 0.0264(12) 0.0366(13) 0.0267(11) 0.0025(10) -0.0053(10) -0.0101(10) 
C4 0.0424(14) 0.0406(14) 0.0434(14) 0.0125(11) -0.0249(12) -0.0225(12) 
C5 0.0362(13) 0.0419(14) 0.0392(14) 0.0139(11) -0.0217(11) -0.0184(11) 
C6 0.106(6) 0.033(3) 0.035(3) 0.009(2) -0.031(4) -0.014(3) 
C7 0.115(6) 0.034(3) 0.033(3) 0.005(2) -0.038(4) -0.018(3) 
C8 0.0321(13) 0.0350(13) 0.0329(13) 0.0050(10) -0.0126(11) -0.0100(10) 
C9 0.061(4) 0.048(3) 0.038(3) 0.020(2) -0.030(3) -0.028(3) 
C10 0.062(4) 0.046(3) 0.042(3) 0.016(3) -0.034(3) -0.031(3) 
C6' 0.035(4) 0.034(3) 0.070(5) 0.020(3) -0.035(4) -0.016(3) 
C7' 0.036(4) 0.040(4) 0.071(6) 0.018(3) -0.033(4) -0.020(3) 
C9' 0.049(5) 0.036(4) 0.068(6) 0.018(4) -0.043(5) -0.014(4) 
C10' 0.045(5) 0.042(4) 0.071(6) 0.018(4) -0.038(5) -0.022(4) 
C11B 0.034(3) 0.050(6) 0.020(2) 0.008(3) -0.012(2) -0.022(4) 
C12B 0.032(3) 0.060(6) 0.024(2) 0.006(3) -0.012(2) -0.025(4) 
C14B 0.038(4) 0.038(6) 0.024(4) 0.007(5) -0.015(3) -0.014(5) 
C15B 0.024(5) 0.056(8) 0.030(4) 0.017(5) -0.008(3) -0.008(5) 
C11C 0.033(3) 0.027(5) 0.025(3) 0.003(3) -0.011(2) -0.011(4) 
C12C 0.023(3) 0.028(5) 0.029(3) 0.004(3) -0.009(2) -0.004(3) 
C14C 0.027(4) 0.047(9) 0.022(4) -0.005(6) -0.008(3) -0.009(7) 
C15C 0.025(4) 0.059(10) 0.023(5) 0.006(6) -0.016(3) -0.004(6) 
C13 0.0286(12) 0.0309(12) 0.0235(11) 0.0031(9) -0.0103(10) -0.0114(10) 
C1P 0.077(8) 0.089(8) 0.104(8) 0.036(6) -0.045(7) -0.041(7) 
C2P 0.041(8) 0.019(8) 0.061(6) 0.011(5) 0.004(5) 0.009(5) 
C3P 0.035(6) 0.004(6) 0.057(4) 0.012(6) -0.003(4) 0.000(6) 
C4P 0.056(6) 0.035(5) 0.076(11) 0.010(7) -0.014(7) -0.015(4) 
C5P 0.041(6) 0.065(7) 0.049(6) 0.015(5) -0.008(5) -0.014(5) 
C6P 0.055(6) 0.037(5) 0.074(8) 0.024(4) -0.018(6) -0.003(5) 
C7P 0.104(11) 0.063(7) 0.072(7) 0.012(6) -0.036(8) -0.047(7) 
C8P 0.086(9) 0.105(10) 0.097(8) 0.012(6) -0.041(7) -0.043(8) 
C1P' 0.052(6) 0.071(8) 0.084(8) 0.007(6) 0.003(5) -0.019(6) 
C2P' 0.070(7) 0.069(8) 0.058(7) 0.030(6) -0.020(6) 0.008(7) 
C3P' 0.055(7) 0.103(12) 0.126(12) -0.032(10) -0.030(8) -0.016(7) 
C4P' 0.033(5) 0.072(8) 0.043(6) 0.010(5) -0.007(4) 0.000(4) 
C5P' 0.051(7) 0.159(15) 0.075(7) 0.007(8) -0.034(6) -0.011(8) 
C6P' 0.031(7) 0.020(10) 0.070(7) 0.016(7) 0.001(6) 0.002(6) 
C7P' 0.062(8) 0.058(13) 0.091(17) 0.044(12) -0.030(12) -0.017(9) 
C8P' 0.034(5) 0.008(8) 0.045(4) 0.016(6) -0.010(4) 0.002(7) 
O1S 0.102(7) 0.162(9) 0.136(11) 0.029(7) -0.079(8) -0.050(6) 
C1S 0.144(18) 0.18(3) 0.091(11) 0.032(14) -0.085(14) -0.074(18) 
C2S 0.094(8) 0.109(10) 0.225(17) -0.044(10) -0.087(9) -0.001(7) 
O2S 0.108(7) 0.138(10) 0.268(19) -0.066(10) 0.001(9) -0.069(7) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Zn1 O4 2.1102(19) . ? 
Zn1 N1 2.136(2) . ? 
Zn1 N3 2.1403(18) . ? 
Zn1 N2 2.155(2) . ? 
Zn1 O2 2.2289(17) . ? 
Zn1 O1 2.2891(18) . ? 
N4 O5 1.225(3) . ? 
N4 O6 1.229(3) . ? 
N4 O4 1.271(3) . ? 
O1 N5 1.264(2) . ? 
O2 N5 1.268(3) . ? 
O3 N5 1.222(3) . ? 
N1 C1 1.348(3) . ? 
N1 C5 1.349(3) . ? 
N2 C10 1.299(5) . ? 
N2 C10' 1.338(7) . ? 
N2 C6 1.350(5) . ? 
N2 C6' 1.389(6) . ? 
N3 C15C 1.28(2) . ? 
N3 C11B 1.340(8) . ? 
N3 C11C 1.345(10) . ? 
N3 C15B 1.388(18) . ? 
C1 C2 1.371(4) . ? 
C2 C3 1.388(3) . ? 
C3 C4 1.398(3) . ? 
C3 C8 1.478(4) 1_545 ? 
C4 C5 1.375(3) . ? 
C6 C7 1.380(7) . ? 
C7 C8 1.444(5) . ? 
C8 C7' 1.357(6) . ? 
C8 C9 1.360(6) . ? 
C8 C9' 1.394(7) . ? 
C8 C3 1.478(4) 1_565 ? 
C9 C10 1.369(7) . ? 
C6' C7' 1.353(8) . ? 
C9' C10' 1.386(10) . ? 
C11B C12B 1.384(10) . ? 
C12B C13 1.389(7) . ? 
C14B C15B 1.33(3) . ? 
C14B C13 1.36(2) . ? 
C11C C12C 1.369(12) . ? 
C12C C13 1.416(9) . ? 
C14C C13 1.40(2) . ? 
C14C C15C 1.43(3) . ? 
C13 C13 1.488(4) 2_756 ? 
C1P C8P 1.332(16) . ? 
C1P C5P 1.396(15) . ? 
C2P C7P 1.42(3) . ? 
C2P C4P 1.44(2) . ? 
C2P C3P 1.46(2) . ? 
C3P C3P 1.32(5) 2_767 ? 
C3P C5P 1.36(2) . ? 
C4P C6P 1.37(2) . ? 
C5P C6P 1.471(17) 2_767 ? 
C6P C5P 1.471(17) 2_767 ? 
C7P C8P 1.407(17) . ? 
C1P' C6P' 1.31(4) . ? 
C1P' C3P' 1.35(2) . ? 
C2P' C7P' 1.32(2) . ? 
C2P' C4P' 1.392(19) 2_767 ? 
C3P' C5P' 1.40(2) . ? 
C4P' C2P' 1.392(19) 2_767 ? 
C4P' C5P' 1.41(2) . ? 
C4P' C8P' 1.48(2) . ? 
C6P' C8P' 1.37(2) . ? 
C6P' C7P' 1.44(2) . ? 
C8P' C8P' 1.60(4) 2_767 ? 
O1S C1S 1.18(2) . ? 
C2S O2S 1.40(2) . ? 

loop_ 
_geom_angle_atom_site_label_1 
_geom_angle_atom_site_label_2 
_geom_angle_atom_site_label_3 
_geom_angle 
_geom_angle_site_symmetry_1 
_geom_angle_site_symmetry_3 
_geom_angle_publ_flag 
O4 Zn1 N1 94.04(8) . . ? 
O4 Zn1 N3 88.58(7) . . ? 
N1 Zn1 N3 94.79(7) . . ? 
O4 Zn1 N2 89.88(8) . . ? 
N1 Zn1 N2 172.18(7) . . ? 
N3 Zn1 N2 92.07(7) . . ? 
O4 Zn1 O2 123.92(7) . . ? 
N1 Zn1 O2 86.13(7) . . ? 
N3 Zn1 O2 147.40(7) . . ? 
N2 Zn1 O2 86.07(7) . . ? 
O4 Zn1 O1 178.35(7) . . ? 
N1 Zn1 O1 87.31(7) . . ? 
N3 Zn1 O1 90.36(7) . . ? 
N2 Zn1 O1 88.89(7) . . ? 
O2 Zn1 O1 57.08(6) . . ? 
O5 N4 O6 123.6(2) . . ? 
O5 N4 O4 117.7(2) . . ? 
O6 N4 O4 118.6(2) . . ? 
N5 O1 Zn1 91.55(13) . . ? 
N5 O2 Zn1 94.26(12) . . ? 
O3 N5 O1 121.7(2) . . ? 
O3 N5 O2 121.3(2) . . ? 
O1 N5 O2 117.03(19) . . ? 
N4 O4 Zn1 112.16(16) . . ? 
C1 N1 C5 116.1(2) . . ? 
C1 N1 Zn1 121.23(16) . . ? 
C5 N1 Zn1 122.63(15) . . ? 
C10 N2 C10' 36.9(4) . . ? 
C10 N2 C6 117.9(4) . . ? 
C10' N2 C6 102.7(5) . . ? 
C10 N2 C6' 96.2(4) . . ? 
C10' N2 C6' 113.2(4) . . ? 
C6 N2 C6' 50.3(4) . . ? 
C10 N2 Zn1 125.3(3) . . ? 
C10' N2 Zn1 125.8(4) . . ? 
C6 N2 Zn1 116.7(2) . . ? 
C6' N2 Zn1 120.4(3) . . ? 
C15C N3 C11B 114.6(10) . . ? 
C15C N3 C11C 119.8(10) . . ? 
C11B N3 C11C 25.1(3) . . ? 
C15C N3 C15B 17.3(12) . . ? 
C11B N3 C15B 114.2(9) . . ? 
C11C N3 C15B 111.4(8) . . ? 
C15C N3 Zn1 119.0(10) . . ? 
C11B N3 Zn1 122.2(3) . . ? 
C11C N3 Zn1 121.0(4) . . ? 
C15B N3 Zn1 123.4(8) . . ? 
N1 C1 C2 123.8(2) . . ? 
C1 C2 C3 120.1(2) . . ? 
C2 C3 C4 116.5(2) . . ? 
C2 C3 C8 120.9(2) . 1_545 ? 
C4 C3 C8 122.5(2) . 1_545 ? 
C5 C4 C3 120.1(2) . . ? 
N1 C5 C4 123.4(2) . . ? 
N2 C6 C7 121.9(4) . . ? 
C6 C7 C8 119.8(4) . . ? 
C7' C8 C9 97.2(4) . . ? 
C7' C8 C9' 117.9(4) . . ? 
C9 C8 C9' 37.9(3) . . ? 
C7' C8 C7 49.4(4) . . ? 
C9 C8 C7 114.4(3) . . ? 
C9' C8 C7 102.6(4) . . ? 
C7' C8 C3 119.4(3) . 1_565 ? 
C9 C8 C3 125.5(3) . 1_565 ? 
C9' C8 C3 122.2(3) . 1_565 ? 
C7 C8 C3 120.0(3) . 1_565 ? 
C8 C9 C10 122.2(4) . . ? 
N2 C10 C9 123.6(4) . . ? 
C7' C6' N2 124.4(5) . . ? 
C6' C7' C8 119.8(5) . . ? 
C10' C9' C8 118.2(5) . . ? 
N2 C10' C9' 124.8(6) . . ? 
N3 C11B C12B 123.3(6) . . ? 
C11B C12B C13 119.5(6) . . ? 
C15B C14B C13 120.5(16) . . ? 
C14B C15B N3 124.7(17) . . ? 
N3 C11C C12C 122.2(8) . . ? 
C11C C12C C13 120.5(7) . . ? 
C13 C14C C15C 119.3(17) . . ? 
N3 C15C C14C 122.3(19) . . ? 
C14B C13 C12B 117.4(8) . . ? 
C14B C13 C14C 18.2(9) . . ? 
C12B C13 C14C 111.7(9) . . ? 
C14B C13 C12C 111.8(8) . . ? 
C12B C13 C12C 27.1(3) . . ? 
C14C C13 C12C 115.5(9) . . ? 
C14B C13 C13 121.1(8) . 2_756 ? 
C12B C13 C13 121.3(4) . 2_756 ? 
C14C C13 C13 122.3(9) . 2_756 ? 
C12C C13 C13 122.0(4) . 2_756 ? 
C8P C1P C5P 121.4(9) . . ? 
C7P C2P C4P 117(2) . . ? 
C7P C2P C3P 119.9(17) . . ? 
C4P C2P C3P 123(3) . . ? 
C3P C3P C5P 133.0(17) 2_767 . ? 
C3P C3P C2P 111(2) 2_767 . ? 
C5P C3P C2P 116(2) . . ? 
C6P C4P C2P 119(2) . . ? 
C3P C5P C1P 123.1(13) . . ? 
C3P C5P C6P 114.5(13) . 2_767 ? 
C1P C5P C6P 122.1(11) . 2_767 ? 
C4P C6P C5P 119.5(13) . 2_767 ? 
C8P C7P C2P 119.1(12) . . ? 
C1P C8P C7P 120.3(11) . . ? 
C6P' C1P' C3P' 120.5(14) . . ? 
C7P' C2P' C4P' 122.1(13) . 2_767 ? 
C1P' C3P' C5P' 122.4(14) . . ? 
C2P' C4P' C5P' 126.0(12) 2_767 . ? 
C2P' C4P' C8P' 123.5(13) 2_767 . ? 
C5P' C4P' C8P' 110.5(13) . . ? 
C3P' C5P' C4P' 121.8(11) . . ? 
C1P' C6P' C8P' 119.9(18) . . ? 
C1P' C6P' C7P' 127.4(18) . . ? 
C8P' C6P' C7P' 112(3) . . ? 
C2P' C7P' C6P' 127(2) . . ? 
C6P' C8P' C4P' 124(2) . . ? 
C6P' C8P' C8P' 128(3) . 2_767 ? 
C4P' C8P' C8P' 107.4(14) . 2_767 ? 

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 
O4 Zn1 O1 N5 -130(2) . . . . ? 
N1 Zn1 O1 N5 85.43(14) . . . . ? 
N3 Zn1 O1 N5 -179.79(14) . . . . ? 
N2 Zn1 O1 N5 -87.73(14) . . . . ? 
O2 Zn1 O1 N5 -1.70(12) . . . . ? 
O4 Zn1 O2 N5 -179.87(13) . . . . ? 
N1 Zn1 O2 N5 -87.60(14) . . . . ? 
N3 Zn1 O2 N5 5.2(2) . . . . ? 
N2 Zn1 O2 N5 92.92(14) . . . . ? 
O1 Zn1 O2 N5 1.69(12) . . . . ? 
Zn1 O1 N5 O3 -177.2(2) . . . . ? 
Zn1 O1 N5 O2 2.8(2) . . . . ? 
Zn1 O2 N5 O3 177.1(2) . . . . ? 
Zn1 O2 N5 O1 -2.9(2) . . . . ? 
O5 N4 O4 Zn1 5.4(3) . . . . ? 
O6 N4 O4 Zn1 -177.0(2) . . . . ? 
N1 Zn1 O4 N4 -82.16(18) . . . . ? 
N3 Zn1 O4 N4 -176.86(18) . . . . ? 
N2 Zn1 O4 N4 91.07(18) . . . . ? 
O2 Zn1 O4 N4 5.9(2) . . . . ? 
O1 Zn1 O4 N4 133(2) . . . . ? 
O4 Zn1 N1 C1 -85.37(19) . . . . ? 
N3 Zn1 N1 C1 3.54(19) . . . . ? 
N2 Zn1 N1 C1 154.7(5) . . . . ? 
O2 Zn1 N1 C1 150.86(19) . . . . ? 
O1 Zn1 N1 C1 93.69(19) . . . . ? 
O4 Zn1 N1 C5 95.52(19) . . . . ? 
N3 Zn1 N1 C5 -175.57(19) . . . . ? 
N2 Zn1 N1 C5 -24.4(6) . . . . ? 
O2 Zn1 N1 C5 -28.26(19) . . . . ? 
O1 Zn1 N1 C5 -85.43(19) . . . . ? 
O4 Zn1 N2 C10 -125.7(4) . . . . ? 
N1 Zn1 N2 C10 -5.5(8) . . . . ? 
N3 Zn1 N2 C10 145.7(4) . . . . ? 
O2 Zn1 N2 C10 -1.7(4) . . . . ? 
O1 Zn1 N2 C10 55.4(4) . . . . ? 
O4 Zn1 N2 C10' -79.9(6) . . . . ? 
N1 Zn1 N2 C10' 40.3(9) . . . . ? 
N3 Zn1 N2 C10' -168.5(6) . . . . ? 
O2 Zn1 N2 C10' 44.1(6) . . . . ? 
O1 Zn1 N2 C10' 101.2(6) . . . . ? 
O4 Zn1 N2 C6 51.8(4) . . . . ? 
N1 Zn1 N2 C6 172.0(6) . . . . ? 
N3 Zn1 N2 C6 -36.8(4) . . . . ? 
O2 Zn1 N2 C6 175.8(4) . . . . ? 
O1 Zn1 N2 C6 -127.1(4) . . . . ? 
O4 Zn1 N2 C6' 109.6(4) . . . . ? 
N1 Zn1 N2 C6' -130.2(6) . . . . ? 
N3 Zn1 N2 C6' 21.0(4) . . . . ? 
O2 Zn1 N2 C6' -126.4(4) . . . . ? 
O1 Zn1 N2 C6' -69.3(4) . . . . ? 
O4 Zn1 N3 C15C -3.8(11) . . . . ? 
N1 Zn1 N3 C15C -97.8(11) . . . . ? 
N2 Zn1 N3 C15C 86.0(11) . . . . ? 
O2 Zn1 N3 C15C 171.9(11) . . . . ? 
O1 Zn1 N3 C15C 174.9(11) . . . . ? 
O4 Zn1 N3 C11B -159.6(7) . . . . ? 
N1 Zn1 N3 C11B 106.4(7) . . . . ? 
N2 Zn1 N3 C11B -69.8(7) . . . . ? 
O2 Zn1 N3 C11B 16.1(8) . . . . ? 
O1 Zn1 N3 C11B 19.1(7) . . . . ? 
O4 Zn1 N3 C11C 170.8(7) . . . . ? 
N1 Zn1 N3 C11C 76.9(7) . . . . ? 
N2 Zn1 N3 C11C -99.3(7) . . . . ? 
O2 Zn1 N3 C11C -13.4(7) . . . . ? 
O1 Zn1 N3 C11C -10.4(7) . . . . ? 
O4 Zn1 N3 C15B 15.8(9) . . . . ? 
N1 Zn1 N3 C15B -78.2(9) . . . . ? 
N2 Zn1 N3 C15B 105.6(9) . . . . ? 
O2 Zn1 N3 C15B -168.5(9) . . . . ? 
O1 Zn1 N3 C15B -165.5(9) . . . . ? 
C5 N1 C1 C2 -1.8(4) . . . . ? 
Zn1 N1 C1 C2 179.1(2) . . . . ? 
N1 C1 C2 C3 0.9(4) . . . . ? 
C1 C2 C3 C4 0.5(4) . . . . ? 
C1 C2 C3 C8 -178.0(2) . . . 1_545 ? 
C2 C3 C4 C5 -1.0(4) . . . . ? 
C8 C3 C4 C5 177.5(2) 1_545 . . . ? 
C1 N1 C5 C4 1.3(4) . . . . ? 
Zn1 N1 C5 C4 -179.6(2) . . . . ? 
C3 C4 C5 N1 0.1(4) . . . . ? 
C10 N2 C6 C7 -6.2(9) . . . . ? 
C10' N2 C6 C7 -42.3(8) . . . . ? 
C6' N2 C6 C7 67.6(7) . . . . ? 
Zn1 N2 C6 C7 176.1(5) . . . . ? 
N2 C6 C7 C8 2.8(10) . . . . ? 
C6 C7 C8 C7' -76.8(6) . . . . ? 
C6 C7 C8 C9 1.2(8) . . . . ? 
C6 C7 C8 C9' 39.3(8) . . . . ? 
C6 C7 C8 C3 178.7(5) . . . 1_565 ? 
C7' C8 C9 C10 46.5(7) . . . . ? 
C9' C8 C9 C10 -80.8(7) . . . . ? 
C7 C8 C9 C10 -1.9(8) . . . . ? 
C3 C8 C9 C10 -179.3(5) 1_565 . . . ? 
C10' N2 C10 C9 78.6(9) . . . . ? 
C6 N2 C10 C9 5.6(8) . . . . ? 
C6' N2 C10 C9 -42.5(7) . . . . ? 
Zn1 N2 C10 C9 -176.9(4) . . . . ? 
C8 C9 C10 N2 -1.5(10) . . . . ? 
C10 N2 C6' C7' 44.2(8) . . . . ? 
C10' N2 C6' C7' 10.1(10) . . . . ? 
C6 N2 C6' C7' -77.2(8) . . . . ? 
Zn1 N2 C6' C7' -178.3(6) . . . . ? 
N2 C6' C7' C8 -0.1(11) . . . . ? 
C9 C8 C7' C6' -43.8(8) . . . . ? 
C9' C8 C7' C6' -10.3(10) . . . . ? 
C7 C8 C7' C6' 72.3(7) . . . . ? 
C3 C8 C7' C6' 178.2(6) 1_565 . . . ? 
C7' C8 C9' C10' 10.0(10) . . . . ? 
C9 C8 C9' C10' 73.4(8) . . . . ? 
C7 C8 C9' C10' -40.4(9) . . . . ? 
C3 C8 C9' C10' -178.6(6) 1_565 . . . ? 
C10 N2 C10' C9' -78.1(10) . . . . ? 
C6 N2 C10' C9' 41.8(10) . . . . ? 
C6' N2 C10' C9' -10.2(11) . . . . ? 
Zn1 N2 C10' C9' 178.7(7) . . . . ? 
C8 C9' C10' N2 0.6(13) . . . . ? 
C15C N3 C11B C12B 22.3(11) . . . . ? 
C11C N3 C11B C12B -85.7(16) . . . . ? 
C15B N3 C11B C12B 3.3(10) . . . . ? 
Zn1 N3 C11B C12B 179.1(5) . . . . ? 
N3 C11B C12B C13 2.4(9) . . . . ? 
C13 C14B C15B N3 2(2) . . . . ? 
C15C N3 C15B C14B -101(7) . . . . ? 
C11B N3 C15B C14B -5.8(18) . . . . ? 
C11C N3 C15B C14B 21.3(17) . . . . ? 
Zn1 N3 C15B C14B 178.4(10) . . . . ? 
C15C N3 C11C C12C -3.3(12) . . . . ? 
C11B N3 C11C C12C 81.5(15) . . . . ? 
C15B N3 C11C C12C -20.2(11) . . . . ? 
Zn1 N3 C11C C12C -177.9(5) . . . . ? 
N3 C11C C12C C13 -2.7(10) . . . . ? 
C11B N3 C15C C14C -22.5(17) . . . . ? 
C11C N3 C15C C14C 5.3(19) . . . . ? 
C15B N3 C15C C14C 70(5) . . . . ? 
Zn1 N3 C15C C14C 180.0(11) . . . . ? 
C13 C14C C15C N3 -1(2) . . . . ? 
C15B C14B C13 C12B 3.9(14) . . . . ? 
C15B C14B C13 C14C 80(5) . . . . ? 
C15B C14B C13 C12C -25.3(13) . . . . ? 
C15B C14B C13 C13 179.3(10) . . . 2_756 ? 
C11B C12B C13 C14B -6.1(9) . . . . ? 
C11B C12B C13 C14C -25.2(9) . . . . ? 
C11B C12B C13 C12C 78.5(11) . . . . ? 
C11B C12B C13 C13 178.5(5) . . . 2_756 ? 
C15C C14C C13 C14B -87(5) . . . . ? 
C15C C14C C13 C12B 24.8(14) . . . . ? 
C15C C14C C13 C12C -4.5(15) . . . . ? 
C15C C14C C13 C13 -179.1(10) . . . 2_756 ? 
C11C C12C C13 C14B 25.9(9) . . . . ? 
C11C C12C C13 C12B -81.9(11) . . . . ? 
C11C C12C C13 C14C 6.4(10) . . . . ? 
C11C C12C C13 C13 -179.0(5) . . . 2_756 ? 
C7P C2P C3P C3P -179(2) . . . 2_767 ? 
C4P C2P C3P C3P -3(4) . . . 2_767 ? 
C7P C2P C3P C5P 6(3) . . . . ? 
C4P C2P C3P C5P -177.7(18) . . . . ? 
C7P C2P C4P C6P 175.7(16) . . . . ? 
C3P C2P C4P C6P 0(3) . . . . ? 
C3P C3P C5P C1P 180(3) 2_767 . . . ? 
C2P C3P C5P C1P -7(3) . . . . ? 
C3P C3P C5P C6P 6(4) 2_767 . . 2_767 ? 
C2P C3P C5P C6P 179.1(15) . . . 2_767 ? 
C8P C1P C5P C3P 4(2) . . . . ? 
C8P C1P C5P C6P 178.4(11) . . . 2_767 ? 
C2P C4P C6P C5P 1(2) . . . 2_767 ? 
C4P C2P C7P C8P 179.9(16) . . . . ? 
C3P C2P C7P C8P -4(3) . . . . ? 
C5P C1P C8P C7P -2(2) . . . . ? 
C2P C7P C8P C1P 1(2) . . . . ? 
C6P' C1P' C3P' C5P' -1(2) . . . . ? 
C1P' C3P' C5P' C4P' -4(2) . . . . ? 
C2P' C4P' C5P' C3P' -174.2(12) 2_767 . . . ? 
C8P' C4P' C5P' C3P' 2.7(18) . . . . ? 
C3P' C1P' C6P' C8P' 7(3) . . . . ? 
C3P' C1P' C6P' C7P' 179.8(19) . . . . ? 
C4P' C2P' C7P' C6P' 0(3) 2_767 . . . ? 
C1P' C6P' C7P' C2P' -174(2) . . . . ? 
C8P' C6P' C7P' C2P' -1(3) . . . . ? 
C1P' C6P' C8P' C4P' -8(3) . . . . ? 
C7P' C6P' C8P' C4P' 178(2) . . . . ? 
C1P' C6P' C8P' C8P' 177(3) . . . 2_767 ? 
C7P' C6P' C8P' C8P' 3(4) . . . 2_767 ? 
C2P' C4P' C8P' C6P' -179.7(18) 2_767 . . . ? 
C5P' C4P' C8P' C6P' 3(3) . . . . ? 
C2P' C4P' C8P' C8P' -4(3) 2_767 . . 2_767 ? 
C5P' C4P' C8P' C8P' 179.1(19) . . . 2_767 ? 

_diffrn_measured_fraction_theta_max    0.921 
_diffrn_reflns_theta_full              28.27 
_diffrn_measured_fraction_theta_full   0.921 
_refine_diff_density_max    0.805 
_refine_diff_density_min   -0.307 
_refine_diff_density_rms    0.075