# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/222

data_global

_publ_requested_journal               ' New Journal of Chemistry'

_publ_contact_author
;
 Professor Chi-Ming Che
 Department of Chemistry, The University of HongKong, Pokfulam Road, HongKong
;




_publ_contact_author_email            ' cmche@hkucc.hku.hk '


_publ_section_title
;
Strongly Blue Luminous Metal-Organic Compounds: Luminescent Properties and Crystal Structure of Substituted 1,8-Naphthyridine and its Zinc(II) Complex
;

_publ_section_references
;
G.M. Sheldrick, SHELXTL-PLUS, Program package for structure solution and refinement, 
version 5.10, Siemens Analytical X-Ray Instruments, Madison, WI, 1997.
;  


data_p-1 
  
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C48 H46 N8 O4 Zn' 
_chemical_formula_weight          864.30 
  
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                    9.612(9) 
_cell_length_b                    15.884(15) 
_cell_length_c                    15.884(15) 
_cell_angle_alpha                 105.35(2) 
_cell_angle_beta                  92.65(3) 
_cell_angle_gamma                 92.65(3) 
_cell_volume                      2332(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     294(2) 
_cell_measurement_reflns_used     ccd 
_cell_measurement_theta_min       1 
_cell_measurement_theta_max       27 
  
_exptl_crystal_description        prism 
_exptl_crystal_colour             yellow 
_exptl_crystal_size_max           0.10 
_exptl_crystal_size_mid           0.06 
_exptl_crystal_size_min           0.04 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.231 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              904 
_exptl_absorpt_coefficient_mu     0.577 
_exptl_absorpt_correction_type    SADABS 
_exptl_absorpt_correction_T_min   0.9446 
_exptl_absorpt_correction_T_max   0.9773 
_exptl_absorpt_process_details    ? 
  
_exptl_special_details 
; 
 ? 
; 
  
_diffrn_ambient_temperature       294(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             8311 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.3689 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.44 
_diffrn_reflns_theta_max          28.06 
_reflns_number_total              8311 
_reflns_number_gt                 1549 
_reflns_threshold_expression      >2sigma(I) 
  
_computing_data_collection        'Bruker SMART' 
_computing_cell_refinement        'Bruker SMART' 
_computing_data_reduction         'Bruker SHELXTL' 
_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^)+(0.1000P)^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     mixed 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0012(4) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          8311 
_refine_ls_number_parameters      523 
_refine_ls_number_restraints      102 
_refine_ls_R_factor_all           0.3155 
_refine_ls_R_factor_gt            0.0851 
_refine_ls_wR_factor_ref          0.3072 
_refine_ls_wR_factor_gt           0.2129 
_refine_ls_goodness_of_fit_ref    0.818 
_refine_ls_restrained_S_all       0.818 
_refine_ls_shift/su_max           0.022 
_refine_ls_shift/su_mean          0.006 
  
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 0.61301(4) 0.23616(2) 0.40757(2) 0.10286(12) Uani 1 1 d . . . 
O1 O 0.64773(18) 0.27215(11) 0.30268(11) 0.1115(7) Uani 1 1 d D . . 
O2 O 0.85722(19) 0.34085(13) 0.35232(14) 0.1351(9) Uani 1 1 d D . . 
O3 O 0.7826(2) 0.20519(11) 0.46349(11) 0.1115(8) Uani 1 1 d D . . 
O4 O 0.8408(2) 0.11623(12) 0.33370(13) 0.1400(9) Uani 1 1 d D . . 
N1 N 0.1467(2) 0.29212(13) 0.34618(13) 0.1170(10) Uani 1 1 d D . . 
H1A H 0.0613 0.3059 0.3454 0.140 Uiso 1 1 calc R . . 
N2 N 0.3674(2) 0.32011(13) 0.42469(13) 0.1049(8) Uani 1 1 d D . . 
N3 N 0.5709(2) 0.34556(13) 0.50196(14) 0.1062(8) Uani 1 1 d D . . 
N4 N 0.7835(2) 0.37176(13) 0.57255(13) 0.1065(9) Uani 1 1 d D . . 
H4A H 0.8053 0.3227 0.5390 0.128 Uiso 1 1 calc R . . 
N5 N 0.4057(3) 0.17159(14) 0.64053(13) 0.1358(10) Uani 1 1 d D . . 
H5A H 0.3623 0.1555 0.6803 0.163 Uiso 1 1 calc R . . 
N6 N 0.4463(2) 0.14456(11) 0.49604(13) 0.1098(8) Uani 1 1 d D . . 
N7 N 0.4879(2) 0.12501(13) 0.35390(13) 0.1001(8) Uani 1 1 d D . . 
N8 N 0.5436(3) 0.10242(16) 0.21456(13) 0.1439(12) Uani 1 1 d D . . 
H8A H 0.5795 0.1552 0.2283 0.173 Uiso 1 1 calc R . . 
C1 C 0.1394(4) 0.2151(2) 0.11578(15) 0.1009(17) Uiso 0.50 1 d PD A 1 
C2 C 0.1616(3) 0.26113(17) 0.0521(2) 0.1143(19) Uiso 0.50 1 d PD A 1 
C3 C 0.2586(3) 0.3323(2) 0.0671(2) 0.131(2) Uiso 0.50 1 d PD A 1 
C4 C 0.3394(5) 0.3654(2) 0.14541(16) 0.1125(18) Uiso 0.50 1 d PD A 1 
C5 C 0.3230(4) 0.31947(18) 0.2086(2) 0.1147(19) Uiso 0.50 1 d PD A 1 
C6 C 0.2182(3) 0.25300(17) 0.19465(15) 0.0538(9) Uiso 0.50 1 d PD A 1 
C1' C 0.1368(13) 0.2289(8) 0.1319(8) 0.284(6) Uiso 0.50 1 d P A 2 
C3' C 0.2752(8) 0.3043(4) 0.0389(5) 0.150(3) Uiso 0.50 1 d P A 2 
C4' C 0.3711(6) 0.3270(3) 0.1168(3) 0.0980(16) Uiso 0.50 1 d P A 2 
C5' C 0.3418(7) 0.3022(4) 0.1921(4) 0.124(2) Uiso 0.50 1 d P A 2 
C6' C 0.2443(11) 0.2306(6) 0.1979(6) 0.215(4) Uiso 0.50 1 d P A 2 
C7 C 0.1921(3) 0.22050(15) 0.27334(16) 0.1245(13) Uani 1 1 d D . . 
H7A H 0.1205 0.1730 0.2580 0.149 Uiso 1 1 calc R A 1 
H7B H 0.2768 0.1981 0.2922 0.149 Uiso 1 1 calc R A 1 
C8 C 0.2346(3) 0.33564(12) 0.41265(14) 0.0982(10) Uani 1 1 d D . . 
C9 C 0.1624(3) 0.40329(15) 0.47429(17) 0.1054(11) Uani 1 1 d D A . 
H9A H 0.0670 0.4087 0.4673 0.126 Uiso 1 1 calc R . . 
C10 C 0.2382(2) 0.45516(17) 0.53893(17) 0.1159(11) Uani 1 1 d D . . 
H10A H 0.1977 0.5019 0.5759 0.139 Uiso 1 1 calc R A . 
C11 C 0.4792(3) 0.49091(16) 0.62571(16) 0.1221(12) Uani 1 1 d D . . 
H11A H 0.4488 0.5386 0.6670 0.147 Uiso 1 1 calc R A . 
C12 C 0.6085(2) 0.46809(13) 0.63197(16) 0.0883(10) Uani 1 1 d D A . 
H12A H 0.6697 0.4978 0.6785 0.106 Uiso 1 1 calc R . . 
C13 C 0.6535(2) 0.39416(14) 0.56304(16) 0.0921(9) Uani 1 1 d D . . 
C14 C 0.3850(2) 0.44178(15) 0.55483(16) 0.0961(10) Uani 1 1 d D A . 
C15 C 0.4427(3) 0.37039(16) 0.49208(15) 0.1059(10) Uani 1 1 d D . . 
C16 C 0.8969(2) 0.42410(18) 0.63666(14) 0.1157(11) Uani 1 1 d D . . 
H16A H 0.8881 0.4860 0.6427 0.139 Uiso 1 1 calc R A . 
H16B H 0.9875 0.4090 0.6146 0.139 Uiso 1 1 calc R . . 
C17 C 0.8867(3) 0.40570(10) 0.72535(14) 0.1163(12) Uani 1 1 d D A . 
C18 C 0.9031(3) 0.32114(11) 0.73211(12) 0.1246(13) Uani 1 1 d D . . 
H18A H 0.9073 0.2761 0.6813 0.149 Uiso 1 1 calc R A . 
C19 C 0.9136(3) 0.30173(15) 0.81244(11) 0.1362(13) Uani 1 1 d D A . 
H19A H 0.9258 0.2460 0.8188 0.163 Uiso 1 1 calc R . . 
C20 C 0.9038(3) 0.37462(10) 0.88153(17) 0.1515(15) Uani 1 1 d D . . 
H20A H 0.9063 0.3637 0.9363 0.182 Uiso 1 1 calc R A . 
C21 C 0.8907(3) 0.46159(12) 0.88287(12) 0.1333(15) Uani 1 1 d D A . 
H21A H 0.8868 0.5066 0.9338 0.160 Uiso 1 1 calc R . . 
C22 C 0.8841(3) 0.47346(16) 0.79992(10) 0.1230(12) Uani 1 1 d D . . 
H22A H 0.8777 0.5299 0.7941 0.148 Uiso 1 1 calc R A . 
C23 C 0.5309(3) 0.35657(14) 0.81119(14) 0.1630(14) Uani 1 1 d D . . 
H23A H 0.6208 0.3384 0.8162 0.196 Uiso 1 1 calc R . . 
C24 C 0.4806(2) 0.42490(17) 0.8724(2) 0.202(2) Uani 1 1 d D . . 
H24A H 0.5470 0.4568 0.9146 0.242 Uiso 1 1 calc R . . 
C25 C 0.3482(2) 0.4537(2) 0.88139(18) 0.198(2) Uani 1 1 d D . . 
H25A H 0.3211 0.4942 0.9308 0.238 Uiso 1 1 calc R . . 
C26 C 0.2606(3) 0.41595(17) 0.80960(14) 0.180(2) Uani 1 1 d D . . 
H26A H 0.1704 0.4338 0.8052 0.217 Uiso 1 1 calc R . . 
C27 C 0.3097(2) 0.35102(17) 0.74424(19) 0.186(2) Uani 1 1 d D . . 
H27A H 0.2486 0.3271 0.6957 0.224 Uiso 1 1 calc R . . 
C28 C 0.43872(19) 0.31760(16) 0.74267(14) 0.1262(12) Uani 1 1 d D . . 
C29 C 0.4949(4) 0.25256(19) 0.6670(2) 0.1832(18) Uani 1 1 d D . . 
H29A H 0.5010 0.2779 0.6179 0.220 Uiso 1 1 calc R . . 
H29B H 0.5882 0.2394 0.6834 0.220 Uiso 1 1 calc R . . 
C30 C 0.3883(3) 0.12288(17) 0.56130(17) 0.1239(12) Uani 1 1 d D . . 
C31 C 0.3128(3) 0.03734(16) 0.5440(2) 0.1412(14) Uani 1 1 d D . . 
H31A H 0.2822 0.0179 0.5907 0.169 Uiso 1 1 calc R . . 
C32 C 0.2879(3) -0.01154(16) 0.46565(16) 0.1247(13) Uani 1 1 d D . . 
H32A H 0.2285 -0.0616 0.4555 0.150 Uiso 1 1 calc R . . 
C33 C 0.3419(4) -0.04022(15) 0.30430(17) 0.1572(16) Uani 1 1 d D . . 
H33A H 0.2968 -0.0957 0.2882 0.189 Uiso 1 1 calc R . . 
C34 C 0.3976(3) -0.00721(18) 0.24661(19) 0.1503(16) Uani 1 1 d D . . 
H34A H 0.3817 -0.0339 0.1871 0.180 Uiso 1 1 calc R . . 
C35 C 0.4864(3) 0.07358(14) 0.27812(17) 0.1133(11) Uani 1 1 d D . . 
C36 C 0.3516(3) 0.01092(16) 0.39347(15) 0.1167(11) Uani 1 1 d D . . 
C37 C 0.4302(3) 0.09099(15) 0.41542(15) 0.1024(11) Uani 1 1 d D . . 
C38 C 0.5496(5) 0.0515(2) 0.12468(18) 0.239(2) Uani 1 1 d D B . 
H38A H 0.4549 0.0348 0.1002 0.286 Uiso 1 1 calc R . . 
H38B H 0.5951 -0.0018 0.1244 0.286 Uiso 1 1 calc R . . 
C39 C 0.62323(18) 0.09563(13) 0.06669(16) 0.1340(11) Uiso 1 1 d D . . 
C40 C 0.5446(3) 0.14653(15) 0.03875(15) 0.1083(18) Uiso 0.50 1 d PD B 1 
C41 C 0.6318(2) 0.1695(3) -0.01069(19) 0.185(3) Uiso 0.50 1 d PD B 1 
C42 C 0.7579(2) 0.15305(17) -0.0293(2) 0.147(3) Uiso 0.50 1 d PD B 1 
C40' C 0.5335(12) 0.1979(7) -0.0156(7) 0.244(5) Uiso 0.50 1 d P B 2 
C41' C 0.6831(8) 0.1867(5) -0.0339(5) 0.148(3) Uiso 0.50 1 d P B 2 
C42' C 0.8028(8) 0.1434(5) -0.0375(5) 0.156(3) Uiso 0.50 1 d P B 2 
C43 C 0.8216(3) 0.09752(15) 0.00233(15) 0.276(3) Uiso 1 1 d D . . 
C44 C 0.7487(2) 0.0724(2) 0.05845(17) 0.2029(19) Uiso 1 1 d D B . 
C45 C 0.7594(3) 0.31337(17) 0.29769(16) 0.1232(13) Uani 1 1 d D . . 
C46 C 0.7905(4) 0.3230(2) 0.20453(16) 0.1667(17) Uani 1 1 d D . . 
H46A H 0.8761 0.3578 0.2081 0.250 Uiso 1 1 calc R . . 
H46B H 0.7155 0.3511 0.1830 0.250 Uiso 1 1 calc R . . 
H46C H 0.7989 0.2662 0.1654 0.250 Uiso 1 1 calc R . . 
C47 C 0.8586(3) 0.15440(19) 0.41229(18) 0.1525(14) Uani 1 1 d D . . 
C48 C 1.0094(3) 0.1341(2) 0.4521(2) 0.1546(17) Uani 1 1 d D . . 
H48A H 1.0563 0.0952 0.4068 0.232 Uiso 1 1 calc R . . 
H48B H 0.9951 0.1072 0.4988 0.232 Uiso 1 1 calc R . . 
H48C H 1.0654 0.1878 0.4741 0.232 Uiso 1 1 calc R . . 
  
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Zn1 0.1070(2) 0.09732(17) 0.1016(2) 0.02953(15) -0.01261(19) -0.02029(19) 
O1 0.1057(13) 0.1048(10) 0.1179(12) 0.0319(9) -0.0090(11) -0.0538(11) 
O2 0.0883(13) 0.1560(14) 0.1578(16) 0.0559(12) -0.0449(13) -0.0562(13) 
O3 0.1202(14) 0.1163(12) 0.0940(11) 0.0294(9) -0.0226(11) -0.0106(12) 
O4 0.1494(17) 0.1170(13) 0.1498(16) 0.0299(12) -0.0043(14) 0.0167(14) 
N1 0.1096(17) 0.1094(15) 0.1253(17) 0.0309(13) -0.0198(15) -0.0336(15) 
N2 0.0670(13) 0.1311(14) 0.1305(15) 0.0618(11) 0.0013(12) -0.0038(13) 
N3 0.0861(14) 0.1249(14) 0.1082(14) 0.0486(11) -0.0298(13) -0.0540(13) 
N4 0.0981(16) 0.0992(13) 0.1237(15) 0.0386(11) -0.0113(14) -0.0134(13) 
N5 0.194(2) 0.1188(15) 0.1041(14) 0.0382(12) 0.0436(14) 0.0284(17) 
N6 0.1341(17) 0.0766(9) 0.1348(15) 0.0537(9) 0.0163(14) 0.0149(12) 
N7 0.0806(13) 0.0773(11) 0.1322(16) 0.0120(11) 0.0116(12) -0.0127(12) 
N8 0.173(2) 0.1285(17) 0.1187(18) 0.0284(14) -0.0260(18) -0.0533(19) 
C7 0.113(2) 0.0918(14) 0.166(3) 0.0482(15) -0.047(2) -0.0470(17) 
C8 0.165(3) 0.0384(10) 0.0781(15) -0.0001(10) 0.0008(16) -0.0270(14) 
C9 0.0895(19) 0.0890(15) 0.135(2) 0.0354(14) -0.0275(18) -0.0156(16) 
C10 0.0871(18) 0.1193(17) 0.146(2) 0.0519(15) 0.0047(16) -0.0426(17) 
C11 0.150(3) 0.1124(17) 0.1145(18) 0.0519(14) 0.0114(18) -0.0138(19) 
C12 0.0581(15) 0.0784(13) 0.1218(19) 0.0236(13) -0.0363(15) -0.0053(13) 
C13 0.0719(15) 0.0826(11) 0.1342(18) 0.0525(11) -0.0040(15) 0.0038(13) 
C14 0.1033(19) 0.0801(13) 0.0971(17) 0.0215(12) -0.0174(16) -0.0395(15) 
C15 0.099(2) 0.1406(17) 0.0882(15) 0.0656(12) -0.0384(16) -0.0512(17) 
C16 0.0562(16) 0.185(2) 0.1211(18) 0.0810(15) -0.0259(15) -0.0386(18) 
C17 0.0833(17) 0.0855(16) 0.165(3) 0.0041(18) 0.0021(18) 0.0280(14) 
C18 0.111(2) 0.152(2) 0.109(2) 0.0326(18) -0.0127(18) 0.022(2) 
C19 0.121(2) 0.1188(17) 0.188(3) 0.0740(16) 0.012(2) 0.0075(19) 
C20 0.161(3) 0.128(2) 0.174(3) 0.043(2) 0.043(2) 0.059(2) 
C21 0.128(3) 0.137(2) 0.124(2) 0.018(2) 0.000(2) 0.003(2) 
C22 0.084(2) 0.179(2) 0.1247(19) 0.0835(15) -0.0160(17) -0.025(2) 
C23 0.180(2) 0.1164(18) 0.180(3) -0.006(2) 0.045(2) 0.1062(15) 
C24 0.120(3) 0.230(4) 0.216(4) 0.003(4) -0.032(3) -0.018(3) 
C25 0.194(4) 0.160(3) 0.239(4) 0.040(3) 0.055(3) 0.027(3) 
C26 0.165(3) 0.142(3) 0.208(4) -0.003(3) 0.010(3) 0.035(3) 
C27 0.133(3) 0.256(4) 0.168(3) 0.067(3) -0.042(3) -0.025(3) 
C28 0.132(2) 0.1388(17) 0.1204(18) 0.0723(13) -0.0218(18) -0.0544(19) 
C29 0.193(3) 0.191(3) 0.131(3) 0.004(2) 0.016(2) -0.120(3) 
C30 0.092(2) 0.159(2) 0.138(2) 0.0769(16) -0.0013(18) -0.020(2) 
C31 0.146(3) 0.0926(15) 0.201(3) 0.0627(16) 0.033(2) 0.0191(18) 
C32 0.127(2) 0.0935(15) 0.151(2) 0.0419(15) -0.017(2) -0.0470(18) 
C33 0.264(4) 0.0245(12) 0.148(2) -0.0395(16) 0.039(3) -0.006(2) 
C34 0.149(3) 0.161(2) 0.132(2) 0.043(2) -0.026(2) -0.069(2) 
C35 0.121(2) 0.0472(12) 0.159(2) -0.0001(15) 0.0397(17) 0.0044(15) 
C36 0.0701(16) 0.0944(14) 0.202(2) 0.0667(14) 0.0233(16) -0.0062(15) 
C37 0.0888(18) 0.0687(13) 0.142(2) 0.0188(14) 0.0107(16) -0.0260(15) 
C38 0.374(6) 0.138(3) 0.146(3) -0.075(3) 0.083(3) 0.015(4) 
C45 0.140(3) 0.1077(17) 0.127(2) 0.0454(15) 0.0104(19) -0.025(2) 
C46 0.187(3) 0.197(3) 0.091(2) 0.007(2) 0.016(2) -0.069(3) 
C47 0.148(3) 0.175(2) 0.155(2) 0.1094(15) -0.073(2) -0.082(2) 
C48 0.157(3) 0.167(3) 0.127(3) 0.021(2) -0.034(3) 0.025(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 O1 1.937(2) . ? 
Zn1 O3 1.965(2) . ? 
Zn1 N3 2.043(2) . ? 
Zn1 N7 2.050(2) . ? 
O1 C45 1.248(3) . ? 
O2 C45 1.231(3) . ? 
O3 C47 1.268(3) . ? 
O4 C47 1.235(3) . ? 
N1 C8 1.335(3) . ? 
N1 C7 1.490(3) . ? 
N2 C15 1.316(3) . ? 
N2 C8 1.326(4) . ? 
N3 C13 1.282(3) . ? 
N3 C15 1.326(3) . ? 
N4 C13 1.328(3) . ? 
N4 C16 1.510(3) . ? 
N5 C30 1.290(3) . ? 
N5 C29 1.464(4) . ? 
N6 C30 1.315(4) . ? 
N6 C37 1.334(3) . ? 
N7 C35 1.262(3) . ? 
N7 C37 1.362(3) . ? 
N8 C35 1.343(4) . ? 
N8 C38 1.448(3) . ? 
C1 C6 1.406(3) . ? 
C1 C2 1.415(4) . ? 
C2 C3 1.394(4) . ? 
C3 C4 1.397(4) . ? 
C4 C5 1.398(5) . ? 
C5 C6 1.391(4) . ? 
C6 C7 1.500(4) . ? 
C1' C6' 1.431(16) . ? 
C3' C4' 1.463(9) . ? 
C4' C5' 1.390(9) . ? 
C5' C6' 1.465(12) . ? 
C6' C7 1.365(11) . ? 
C8 C9 1.473(3) . ? 
C9 C10 1.300(3) . ? 
C10 C14 1.457(4) . ? 
C11 C12 1.317(4) . ? 
C11 C14 1.439(3) . ? 
C12 C13 1.475(3) . ? 
C14 C15 1.449(3) . ? 
C16 C17 1.519(4) . ? 
C17 C22 1.376(3) . ? 
C17 C18 1.391(3) . ? 
C18 C19 1.390(3) . ? 
C19 C20 1.379(3) . ? 
C20 C21 1.387(3) . ? 
C21 C22 1.379(3) . ? 
C23 C28 1.363(3) . ? 
C23 C24 1.375(3) . ? 
C24 C25 1.373(3) . ? 
C25 C26 1.368(3) . ? 
C26 C27 1.374(3) . ? 
C27 C28 1.370(3) . ? 
C28 C29 1.503(4) . ? 
C30 C31 1.463(4) . ? 
C31 C32 1.286(4) . ? 
C32 C36 1.442(4) . ? 
C33 C34 1.294(4) . ? 
C33 C36 1.430(3) . ? 
C34 C35 1.465(4) . ? 
C36 C37 1.401(3) . ? 
C38 C39 1.482(5) . ? 
C39 C44 1.280(3) . ? 
C39 C40 1.280(3) . ? 
C39 C41 1.913(5) . ? 
C40 C41 1.280(4) . ? 
C41 C42 1.283(3) . ? 
C42 C43 1.289(4) . ? 
C40' C41' 1.490(14) . ? 
C41' C42' 1.363(11) . ? 
C42' C43 1.099(9) . ? 
C43 C44 1.290(4) . ? 
C45 C46 1.568(4) . ? 
C47 C48 1.635(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 
O1 Zn1 O3 113.08(9) . . ? 
O1 Zn1 N3 107.21(10) . . ? 
O3 Zn1 N3 99.07(9) . . ? 
O1 Zn1 N7 99.58(9) . . ? 
O3 Zn1 N7 109.22(10) . . ? 
N3 Zn1 N7 129.00(9) . . ? 
C45 O1 Zn1 120.06(17) . . ? 
C47 O3 Zn1 115.13(18) . . ? 
C8 N1 C7 122.0(2) . . ? 
C15 N2 C8 119.3(2) . . ? 
C13 N3 C15 118.3(2) . . ? 
C13 N3 Zn1 128.66(18) . . ? 
C15 N3 Zn1 112.87(15) . . ? 
C13 N4 C16 126.2(2) . . ? 
C30 N5 C29 124.1(3) . . ? 
C30 N6 C37 120.2(2) . . ? 
C35 N7 C37 115.5(2) . . ? 
C35 N7 Zn1 128.88(19) . . ? 
C37 N7 Zn1 112.75(15) . . ? 
C35 N8 C38 125.1(3) . . ? 
C6 C1 C2 112.3(3) . . ? 
C3 C2 C1 121.8(3) . . ? 
C2 C3 C4 123.9(3) . . ? 
C3 C4 C5 115.6(3) . . ? 
C6 C5 C4 119.2(3) . . ? 
C5 C6 C1 126.3(3) . . ? 
C5 C6 C7 114.3(2) . . ? 
C1 C6 C7 119.3(3) . . ? 
C5' C4' C3' 122.0(6) . . ? 
C4' C5' C6' 126.6(6) . . ? 
C7 C6' C1' 112.4(9) . . ? 
C7 C6' C5' 125.1(7) . . ? 
C1' C6' C5' 103.6(9) . . ? 
C6' C7 N1 125.6(4) . . ? 
C6' C7 C6 17.5(5) . . ? 
N1 C7 C6 110.7(2) . . ? 
N2 C8 N1 126.1(2) . . ? 
N2 C8 C9 123.4(2) . . ? 
N1 C8 C9 110.5(2) . . ? 
C10 C9 C8 117.0(3) . . ? 
C9 C10 C14 121.6(2) . . ? 
C12 C11 C14 119.8(2) . . ? 
C11 C12 C13 118.1(2) . . ? 
N3 C13 N4 119.2(2) . . ? 
N3 C13 C12 123.8(2) . . ? 
N4 C13 C12 116.46(19) . . ? 
C11 C14 C15 116.2(2) . . ? 
C11 C14 C10 127.7(2) . . ? 
C15 C14 C10 116.2(2) . . ? 
N2 C15 N3 114.6(2) . . ? 
N2 C15 C14 122.2(2) . . ? 
N3 C15 C14 123.0(2) . . ? 
N4 C16 C17 110.6(2) . . ? 
C22 C17 C18 119.7(2) . . ? 
C22 C17 C16 120.4(2) . . ? 
C18 C17 C16 118.98(18) . . ? 
C19 C18 C17 122.12(17) . . ? 
C20 C19 C18 112.3(2) . . ? 
C19 C20 C21 130.6(2) . . ? 
C22 C21 C20 112.07(19) . . ? 
C17 C22 C21 123.1(2) . . ? 
C28 C23 C24 114.7(2) . . ? 
C25 C24 C23 130.5(2) . . ? 
C26 C25 C24 112.4(3) . . ? 
C25 C26 C27 118.1(3) . . ? 
C28 C27 C26 127.1(2) . . ? 
C23 C28 C27 116.3(2) . . ? 
C23 C28 C29 116.9(2) . . ? 
C27 C28 C29 126.1(2) . . ? 
N5 C29 C28 111.3(3) . . ? 
N5 C30 N6 121.8(3) . . ? 
N5 C30 C31 119.5(3) . . ? 
N6 C30 C31 118.5(2) . . ? 
C32 C31 C30 121.4(3) . . ? 
C31 C32 C36 120.3(3) . . ? 
C34 C33 C36 118.2(2) . . ? 
C33 C34 C35 117.8(3) . . ? 
N7 C35 N8 118.6(2) . . ? 
N7 C35 C34 125.1(3) . . ? 
N8 C35 C34 114.3(2) . . ? 
C37 C36 C33 118.7(2) . . ? 
C37 C36 C32 114.9(2) . . ? 
C33 C36 C32 126.4(2) . . ? 
N6 C37 N7 113.3(2) . . ? 
N6 C37 C36 124.2(2) . . ? 
N7 C37 C36 122.2(2) . . ? 
N8 C38 C39 115.7(3) . . ? 
C44 C39 C40 137.4(3) . . ? 
C44 C39 C38 111.0(3) . . ? 
C40 C39 C38 111.6(3) . . ? 
C44 C39 C41 95.8(2) . . ? 
C40 C39 C41 41.63(16) . . ? 
C38 C39 C41 153.1(2) . . ? 
C41 C40 C39 96.7(3) . . ? 
C40 C41 C42 135.5(4) . . ? 
C40 C41 C39 41.63(18) . . ? 
C42 C41 C39 93.9(3) . . ? 
C41 C42 C43 120.1(4) . . ? 
C42' C41' C40' 153.2(9) . . ? 
C43 C42' C41' 121.7(8) . . ? 
C42' C43 C42 21.2(4) . . ? 
C42' C43 C44 132.5(5) . . ? 
C42 C43 C44 111.3(3) . . ? 
C39 C44 C43 118.4(3) . . ? 
O2 C45 O1 130.4(3) . . ? 
O2 C45 C46 113.2(3) . . ? 
O1 C45 C46 116.0(2) . . ? 
O4 C47 O3 131.2(3) . . ? 
O4 C47 C48 110.9(3) . . ? 
O3 C47 C48 117.9(2) . . ? 
  
_diffrn_measured_fraction_theta_max    0.734 
_diffrn_reflns_theta_full              28.06 
_diffrn_measured_fraction_theta_full   0.734 
_refine_diff_density_max    0.328 
_refine_diff_density_min   -0.232 
_refine_diff_density_rms    0.084