# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yue-Qing Zheng'
_publ_contact_author_email       ZHENGYUEQING@NBU.EDU.CN

_publ_section_title              
;
New Zn(II) coordination polymers
with 1,3-bis(4-pyridyl)-propane: Syntheses, Crystal
Structures and Properties
;
loop_
_publ_author_name
'Yue-Qing Zheng.'
'Ji-Yong Liu.'
'Jie Zhang.'

# Attachment 'Zn bpp.CIF'

#Crystal 1

data_1
_database_code_depnum_ccdc_archive 'CCDC 759666'
#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H24 N2 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C27 H28 N2 O6 Zn'
_chemical_formula_weight         541.88

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           ORTHORHOMBIC
_symmetry_space_group_name_H-M   Aba2
_symmetry_space_group_name_Hall  'A 2 -2ac'

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

_cell_length_a                   29.812(6)
_cell_length_b                   9.6688(19)
_cell_length_c                   18.052(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5203.4(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    24927
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_T_max  0.793
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24927
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5942
_reflns_number_gt                4382
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97

_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^)+(0.0253P)^2^+3.6151P] 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       0
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack (1983), 2863 Friedel pairs'
_refine_ls_abs_structure_Flack   0.004(12)
_refine_ls_number_reflns         5942
_refine_ls_number_parameters     323
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0659
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0828
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_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 0.894259(10) 0.63928(3) 0.73317(3) 0.04492(9) Uani 1 1 d . . .
N1 N 0.89063(9) 0.5694(3) 0.62599(14) 0.0487(6) Uani 1 1 d . . .
C1 C 0.85541(12) 0.5784(4) 0.50851(17) 0.0554(9) Uani 1 1 d . . .
H1A H 0.8328 0.6159 0.4793 0.067 Uiso 1 1 calc R . .
C2 C 0.85922(13) 0.6188(4) 0.58136(19) 0.0573(10) Uani 1 1 d . . .
H2A H 0.8390 0.6833 0.5999 0.069 Uiso 1 1 calc R . .
C3 C 0.91817(14) 0.4763(4) 0.5976(2) 0.0679(11) Uani 1 1 d . . .
H3A H 0.9401 0.4386 0.6282 0.081 Uiso 1 1 calc R . .
C4 C 0.91627(14) 0.4324(5) 0.5255(2) 0.0706(11) Uani 1 1 d . . .
H4A H 0.9367 0.3671 0.5084 0.085 Uiso 1 1 calc R . .
C5 C 0.88425(12) 0.4844(4) 0.47843(17) 0.0501(8) Uani 1 1 d . . .
C6 C 0.88314(13) 0.4423(4) 0.39849(18) 0.0603(10) Uani 1 1 d . . .
H6A H 0.8548 0.4704 0.3768 0.072 Uiso 1 1 calc R . .
H6B H 0.8852 0.3424 0.3951 0.072 Uiso 1 1 calc R . .
C7 C 0.92189(12) 0.5079(4) 0.35457(18) 0.0572(9) Uani 1 1 d . . .
H7A H 0.9495 0.4965 0.3825 0.069 Uiso 1 1 calc R . .
H7B H 0.9253 0.4586 0.3081 0.069 Uiso 1 1 calc R . .
C8 C 0.91536(11) 0.6595(4) 0.33820(19) 0.0559(9) Uani 1 1 d . . .
H8A H 0.8917 0.6704 0.3018 0.067 Uiso 1 1 calc R . .
H8B H 0.9062 0.7070 0.3831 0.067 Uiso 1 1 calc R . .
C9 C 0.95773(11) 0.7230(4) 0.30929(19) 0.0512(8) Uani 1 1 d . . .
C10 C 0.98590(12) 0.7956(4) 0.3550(2) 0.0647(10) Uani 1 1 d . . .
H10A H 0.9772 0.8131 0.4035 0.078 Uiso 1 1 calc R . .
C11 C 1.02678(13) 0.8430(4) 0.3307(2) 0.0628(10) Uani 1 1 d . . .
H11A H 1.0450 0.8918 0.3633 0.075 Uiso 1 1 calc R . .
C12 C 1.01383(11) 0.7521(4) 0.21618(16) 0.0581(10) Uani 1 1 d . . .
H12A H 1.0232 0.7366 0.1677 0.070 Uiso 1 1 calc R . .
C13 C 0.97270(9) 0.7030(4) 0.2375(2) 0.0581(8) Uani 1 1 d . . .
H13A H 0.9548 0.6561 0.2037 0.070 Uiso 1 1 calc R . .
N2 N 1.04104(9) 0.8209(3) 0.26151(14) 0.0499(7) Uani 1 1 d . . .
O1 O 0.85396(7) 0.7974(2) 0.73547(17) 0.0546(5) Uani 1 1 d . . .
O2 O 0.90110(8) 0.9069(3) 0.66092(15) 0.0702(7) Uani 1 1 d . . .
C14 C 0.86486(12) 0.8996(4) 0.69473(18) 0.0523(9) Uani 1 1 d . . .
C15 C 0.83125(11) 1.0140(3) 0.68690(17) 0.0460(8) Uani 1 1 d . . .
C16 C 0.84112(14) 1.1299(4) 0.64518(18) 0.0591(9) Uani 1 1 d . . .
H16A H 0.8696 1.1414 0.6250 0.071 Uiso 1 1 calc R . .
C17 C 0.80796(17) 1.2296(4) 0.6337(2) 0.0762(13) Uani 1 1 d . . .
H17A H 0.8145 1.3093 0.6070 0.091 Uiso 1 1 calc R . .
C18 C 0.76548(18) 1.2093(6) 0.6621(3) 0.0857(14) Uani 1 1 d . . .
H18A H 0.7429 1.2729 0.6520 0.103 Uiso 1 1 calc R . .
C19 C 0.75656(14) 1.0977(5) 0.7044(2) 0.0758(12) Uani 1 1 d . . .
H19A H 0.7280 1.0860 0.7243 0.091 Uiso 1 1 calc R . .
C20 C 0.78944(11) 1.0007(4) 0.71846(18) 0.0560(9) Uani 1 1 d . . .
H20A H 0.7833 0.9260 0.7493 0.067 Uiso 1 1 calc R . .
O3 O 0.86111(8) 0.4975(3) 0.78575(12) 0.0611(6) Uani 1 1 d . . .
O4 O 0.88137(11) 0.5772(4) 0.89495(17) 0.0874(10) Uani 1 1 d . . .
C21 C 0.85675(12) 0.5071(4) 0.85550(19) 0.0519(8) Uani 1 1 d . . .
C22 C 0.81849(11) 0.4307(4) 0.88971(17) 0.0480(8) Uani 1 1 d . . .
C23 C 0.80557(14) 0.4621(4) 0.96202(19) 0.0622(10) Uani 1 1 d . . .
H23A H 0.8222 0.5255 0.9893 0.075 Uiso 1 1 calc R . .
C24 C 0.76898(15) 0.4016(5) 0.9934(2) 0.0768(13) Uani 1 1 d . . .
H24A H 0.7604 0.4248 1.0414 0.092 Uiso 1 1 calc R . .
C25 C 0.74465(17) 0.3056(5) 0.9537(3) 0.0877(14) Uani 1 1 d . . .
H25A H 0.7194 0.2645 0.9746 0.105 Uiso 1 1 calc R . .
C26 C 0.75776(14) 0.2707(5) 0.8830(2) 0.0831(13) Uani 1 1 d . . .
H26A H 0.7419 0.2040 0.8567 0.100 Uiso 1 1 calc R . .
C27 C 0.79446(13) 0.3345(4) 0.8510(2) 0.0637(10) Uani 1 1 d . . .
H27A H 0.8028 0.3118 0.8028 0.076 Uiso 1 1 calc R . .
O5A O 0.9316(2) 1.0196(7) 0.5259(4) 0.0873(13) Uiso 0.50 1 d P . .
H5H H 0.9139 1.0348 0.4893 0.131 Uiso 1 1 d . . .
O5B O 0.9254(2) 0.9374(7) 0.5126(3) 0.0873(13) Uiso 0.50 1 d P . .
H5I H 0.9208 0.9591 0.5578 0.131 Uiso 1 1 d . . .
O6 O 0.99296(19) 0.6829(7) 0.0423(3) 0.195(3) Uani 1 1 d . . .
H6H H 0.9705 0.6312 0.0371 0.292 Uiso 1 1 d . . .
H6I H 1.0167 0.6421 0.0324 0.292 Uiso 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
Zn1 0.04888(16) 0.04989(18) 0.03599(14) 0.0004(2) -0.0024(2) -0.00318(16)
N1 0.0530(16) 0.0550(18) 0.0381(14) -0.0014(13) 0.0018(13) 0.0016(14)
C1 0.055(2) 0.069(2) 0.0425(17) -0.0035(16) -0.0036(16) 0.0021(19)
C2 0.055(2) 0.073(3) 0.0444(18) -0.0116(18) -0.0013(17) 0.0108(19)
C3 0.078(3) 0.075(3) 0.050(2) -0.0025(19) -0.007(2) 0.021(2)
C4 0.083(3) 0.073(3) 0.055(2) -0.015(2) 0.006(2) 0.024(2)
C5 0.060(2) 0.050(2) 0.0404(17) -0.0040(15) 0.0078(16) -0.0133(16)
C6 0.077(2) 0.059(2) 0.0446(18) -0.0119(17) 0.0084(18) -0.0199(19)
C7 0.068(2) 0.061(2) 0.0422(17) -0.0138(16) 0.0092(17) -0.0078(19)
C8 0.0504(19) 0.064(3) 0.0537(19) -0.0043(17) 0.0067(17) -0.0026(17)
C9 0.0493(18) 0.055(2) 0.0495(18) 0.0007(16) 0.0056(17) 0.0024(16)
C10 0.059(2) 0.083(3) 0.051(2) -0.0207(19) 0.0192(18) -0.014(2)
C11 0.063(2) 0.070(3) 0.056(2) -0.0212(18) 0.0143(18) -0.0125(19)
C12 0.0537(18) 0.081(3) 0.040(2) 0.0018(16) 0.0016(15) 0.0001(18)
C13 0.0485(16) 0.081(2) 0.0443(16) -0.005(2) -0.004(2) -0.0032(15)
N2 0.0504(15) 0.0499(17) 0.0493(15) -0.0017(12) 0.0024(12) -0.0007(13)
O1 0.0660(12) 0.0494(12) 0.0484(10) 0.0027(16) 0.0049(16) 0.0042(10)
O2 0.0539(14) 0.088(2) 0.0687(17) 0.0133(15) 0.0043(13) 0.0096(14)
C14 0.056(2) 0.058(2) 0.0426(18) -0.0078(16) -0.0100(17) 0.0011(18)
C15 0.0518(18) 0.047(2) 0.0397(16) -0.0055(14) -0.0117(15) -0.0022(16)
C16 0.069(2) 0.058(2) 0.0503(19) -0.0010(18) -0.0116(18) -0.005(2)
C17 0.112(4) 0.053(3) 0.063(2) 0.001(2) -0.027(3) 0.010(2)
C18 0.097(4) 0.086(4) 0.074(3) -0.024(3) -0.019(3) 0.037(3)
C19 0.067(2) 0.091(3) 0.069(2) -0.019(2) -0.003(2) 0.018(2)
C20 0.0592(19) 0.061(2) 0.048(2) -0.0102(16) -0.0049(17) -0.0008(16)
O3 0.0734(16) 0.0668(16) 0.0432(12) 0.0075(11) 0.0069(12) -0.0084(14)
O4 0.096(2) 0.100(3) 0.0659(18) -0.0054(18) 0.0081(17) -0.045(2)
C21 0.064(2) 0.046(2) 0.0453(18) 0.0025(15) 0.0029(17) -0.0019(17)
C22 0.0552(19) 0.050(2) 0.0389(16) 0.0078(14) -0.0008(15) 0.0007(16)
C23 0.079(3) 0.062(2) 0.0453(18) -0.0023(17) 0.0051(18) -0.009(2)
C24 0.097(3) 0.081(3) 0.052(2) -0.001(2) 0.023(2) -0.011(2)
C25 0.090(3) 0.101(4) 0.072(3) 0.002(3) 0.026(3) -0.030(3)
C26 0.086(3) 0.102(4) 0.061(2) -0.008(2) 0.004(2) -0.038(3)
C27 0.073(2) 0.074(3) 0.0439(18) -0.0040(18) 0.0050(18) -0.015(2)
O6 0.210(5) 0.263(7) 0.111(3) -0.016(4) -0.032(4) 0.079(5)

_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 O3 1.938(2) . ?
Zn1 O1 1.945(2) . ?
Zn1 N2 2.032(3) 6_765 ?
Zn1 N1 2.052(3) . ?
N1 C3 1.322(5) . ?
N1 C2 1.324(4) . ?
C1 C5 1.364(5) . ?
C1 C2 1.376(5) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.373(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.500(4) . ?
C6 C7 1.538(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.508(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.498(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.370(5) . ?
C9 C13 1.383(5) . ?
C10 C11 1.374(5) . ?
C10 H10A 0.9300 . ?
C11 N2 1.336(4) . ?
C11 H11A 0.9300 . ?
C12 N2 1.330(4) . ?
C12 C13 1.370(4) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
N2 Zn1 2.032(3) 6_764 ?
O1 C14 1.274(4) . ?
O2 C14 1.243(4) . ?
C14 C15 1.499(5) . ?
C15 C20 1.377(4) . ?
C15 C16 1.382(5) . ?
C16 C17 1.396(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.381(6) . ?
C17 H17A 0.9300 . ?
C18 C19 1.348(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.380(5) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
O3 C21 1.269(4) . ?
O4 C21 1.227(4) . ?
C21 C22 1.492(5) . ?
C22 C27 1.367(5) . ?
C22 C23 1.395(5) . ?
C23 C24 1.362(6) . ?
C23 H23A 0.9300 . ?
C24 C25 1.380(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(6) . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(5) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
O5A O5B 0.851(8) . ?
O5A H5H 0.8589 . ?
O5A H5I 0.8814 . ?
O5B H5H 1.0874 . ?
O5B H5I 0.8538 . ?
O6 H6H 0.8394 . ?
O6 H6I 0.8302 . ?

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
O3 Zn1 O1 103.34(11) . . ?
O3 Zn1 N2 119.65(11) . 6_765 ?
O1 Zn1 N2 115.58(10) . 6_765 ?
O3 Zn1 N1 101.66(11) . . ?
O1 Zn1 N1 104.25(12) . . ?
N2 Zn1 N1 110.47(11) 6_765 . ?
C3 N1 C2 116.6(3) . . ?
C3 N1 Zn1 123.9(2) . . ?
C2 N1 Zn1 119.5(2) . . ?
C5 C1 C2 121.2(3) . . ?
C5 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
N1 C2 C1 122.5(3) . . ?
N1 C2 H2A 118.8 . . ?
C1 C2 H2A 118.8 . . ?
N1 C3 C4 123.7(4) . . ?
N1 C3 H3A 118.2 . . ?
C4 C3 H3A 118.2 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C1 C5 C4 115.8(3) . . ?
C1 C5 C6 123.4(3) . . ?
C4 C5 C6 120.7(3) . . ?
C5 C6 C7 111.5(3) . . ?
C5 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 113.9(3) . . ?
C8 C7 H7A 108.8 . . ?
C6 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 111.0(3) . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C10 C9 C13 115.9(3) . . ?
C10 C9 C8 121.1(3) . . ?
C13 C9 C8 122.7(3) . . ?
C9 C10 C11 121.5(3) . . ?
C9 C10 H10A 119.3 . . ?
C11 C10 H10A 119.3 . . ?
N2 C11 C10 121.8(3) . . ?
N2 C11 H11A 119.1 . . ?
C10 C11 H11A 119.1 . . ?
N2 C12 C13 123.1(3) . . ?
N2 C12 H12A 118.5 . . ?
C13 C12 H12A 118.5 . . ?
C12 C13 C9 120.3(3) . . ?
C12 C13 H13A 119.9 . . ?
C9 C13 H13A 119.9 . . ?
C12 N2 C11 117.4(3) . . ?
C12 N2 Zn1 121.2(2) . 6_764 ?
C11 N2 Zn1 120.5(2) . 6_764 ?
C14 O1 Zn1 116.1(2) . . ?
O2 C14 O1 123.3(3) . . ?
O2 C14 C15 119.5(3) . . ?
O1 C14 C15 117.1(3) . . ?
C20 C15 C16 119.6(3) . . ?
C20 C15 C14 119.8(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 119.3(4) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18A 119.8 . . ?
C17 C18 H18A 119.8 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19A 119.7 . . ?
C20 C19 H19A 119.7 . . ?
C15 C20 C19 120.3(4) . . ?
C15 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C21 O3 Zn1 119.1(2) . . ?
O4 C21 O3 123.7(3) . . ?
O4 C21 C22 119.4(3) . . ?
O3 C21 C22 116.9(3) . . ?
C27 C22 C23 118.8(3) . . ?
C27 C22 C21 121.7(3) . . ?
C23 C22 C21 119.4(3) . . ?
C24 C23 C22 121.2(4) . . ?
C24 C23 H23A 119.4 . . ?
C22 C23 H23A 119.4 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.2(4) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C22 C27 C26 120.3(3) . . ?
C22 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
O5B O5A H5H 79.0 . . ?
O5B O5A H5I 59.0 . . ?
H5H O5A H5I 113.1 . . ?
O5A O5B H5H 50.8 . . ?
O5A O5B H5I 62.3 . . ?
H5H O5B H5I 96.1 . . ?
H6H O6 H6I 111.9 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.042

#============================================================================

#Crystal 2

data_2
_database_code_depnum_ccdc_archive 'CCDC 759667'
#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H28 N2 O4 Zn'
_chemical_formula_sum            'C29 H28 N2 O4 Zn'
_chemical_formula_weight         533.90

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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                   11.703(2)
_cell_length_b                   18.550(4)
_cell_length_c                   11.954(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.55(3)
_cell_angle_gamma                90.00
_cell_volume                     2559.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    24678
_cell_measurement_theta_min      3.15
_cell_measurement_theta_max      27.43

_exptl_crystal_description       Colorless
_exptl_crystal_colour            prism
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_T_max  0.801
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24678
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.15
_diffrn_reflns_theta_max         27.43
_reflns_number_total             5801
_reflns_number_gt                3133
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL-97

_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^)+(0.0570P)^2^+4.2000P] 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     SHELXL
_refine_ls_extinction_coef       0.0094(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         5801
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1214
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1844
_refine_ls_wR_factor_gt          0.1143
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_restrained_S_all      1.132
_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
Zn Zn 0.60787(4) 0.05961(3) 0.74702(5) 0.0512(2) Uani 1 1 d . . .
N1 N 0.6106(3) -0.0508(2) 0.7571(3) 0.0490(9) Uani 1 1 d . . .
C1 C 0.5583(4) -0.0839(3) 0.8358(4) 0.0586(13) Uani 1 1 d . . .
H1A H 0.5273 -0.0554 0.8873 0.070 Uiso 1 1 calc R . .
C2 C 0.5489(4) -0.1576(3) 0.8432(4) 0.0575(13) Uani 1 1 d . . .
H2A H 0.5131 -0.1777 0.8997 0.069 Uiso 1 1 calc R . .
C3 C 0.5923(4) -0.2016(3) 0.7677(4) 0.0475(11) Uani 1 1 d . . .
C4 C 0.6450(4) -0.1682(3) 0.6868(4) 0.0557(12) Uani 1 1 d . . .
H4A H 0.6752 -0.1957 0.6335 0.067 Uiso 1 1 calc R . .
C5 C 0.6531(4) -0.0941(3) 0.6845(4) 0.0558(12) Uani 1 1 d . . .
H5A H 0.6901 -0.0731 0.6296 0.067 Uiso 1 1 calc R . .
C6 C 0.5808(4) -0.2824(3) 0.7746(4) 0.0548(12) Uani 1 1 d . . .
H6A H 0.6245 -0.2993 0.8459 0.066 Uiso 1 1 calc R . .
H6B H 0.6135 -0.3047 0.7136 0.066 Uiso 1 1 calc R . .
C7 C 0.4551(4) -0.3052(3) 0.7663(5) 0.0629(14) Uani 1 1 d . . .
H7A H 0.4222 -0.2803 0.8249 0.075 Uiso 1 1 calc R . .
H7B H 0.4131 -0.2895 0.6936 0.075 Uiso 1 1 calc R . .
C8 C 0.4362(4) -0.3849(3) 0.7781(5) 0.0642(14) Uani 1 1 d . . .
H8A H 0.4785 -0.4017 0.8501 0.077 Uiso 1 1 calc R . .
H8B H 0.4653 -0.4105 0.7179 0.077 Uiso 1 1 calc R . .
C9 C 0.3085(4) -0.4005(3) 0.7719(5) 0.0543(12) Uani 1 1 d . . .
C10 C 0.2535(4) -0.3931(3) 0.8647(4) 0.0652(15) Uani 1 1 d . . .
H10A H 0.2960 -0.3804 0.9347 0.078 Uiso 1 1 calc R . .
C11 C 0.1375(4) -0.4042(3) 0.8546(4) 0.0611(14) Uani 1 1 d . . .
H11A H 0.1032 -0.3991 0.9190 0.073 Uiso 1 1 calc R . .
N2 N 0.0696(3) -0.4222(2) 0.7570(3) 0.0498(9) Uani 1 1 d . . .
C12 C 0.1236(4) -0.4290(3) 0.6673(4) 0.0615(14) Uani 1 1 d . . .
H12A H 0.0794 -0.4415 0.5980 0.074 Uiso 1 1 calc R . .
C13 C 0.2404(4) -0.4188(3) 0.6716(5) 0.0624(14) Uani 1 1 d . . .
H13A H 0.2732 -0.4244 0.6064 0.075 Uiso 1 1 calc R . .
O1 O 0.7034(4) 0.1211(3) 0.8570(4) 0.0932(15) Uani 1 1 d . . .
O2 O 0.6244(4) 0.0564(3) 0.9767(4) 0.0894(13) Uani 1 1 d . . .
C14 C 0.7015(4) 0.0793(3) 0.5538(5) 0.0569(13) Uani 1 1 d . . .
C15 C 0.7029(4) 0.1079(3) 0.4332(4) 0.0653(15) Uani 1 1 d . . .
H15A H 0.6741 0.0704 0.3794 0.078 Uiso 1 1 calc R . .
H15B H 0.6498 0.1483 0.4197 0.078 Uiso 1 1 calc R . .
C16 C 0.8195(4) 0.1319(3) 0.4102(4) 0.0528(12) Uani 1 1 d . . .
C17 C 0.8422(5) 0.2038(3) 0.3973(5) 0.0714(15) Uani 1 1 d . . .
H17A H 0.7857 0.2380 0.4042 0.086 Uiso 1 1 calc R . .
C18 C 0.9506(6) 0.2257(4) 0.3737(5) 0.0868(19) Uani 1 1 d . . .
H18A H 0.9658 0.2745 0.3653 0.104 Uiso 1 1 calc R . .
C19 C 1.0335(5) 0.1757(5) 0.3630(5) 0.085(2) Uani 1 1 d . . .
H19A H 1.1051 0.1904 0.3469 0.101 Uiso 1 1 calc R . .
C20 C 1.0117(5) 0.1047(4) 0.3758(5) 0.0813(18) Uani 1 1 d . . .
H20A H 1.0682 0.0707 0.3683 0.098 Uiso 1 1 calc R . .
C21 C 0.9058(5) 0.0829(3) 0.4000(5) 0.0664(14) Uani 1 1 d . . .
H21A H 0.8923 0.0340 0.4096 0.080 Uiso 1 1 calc R . .
O3 O 0.6096(3) 0.0923(2) 0.5929(3) 0.0729(11) Uani 1 1 d . . .
O4 O 0.7833(4) 0.0458(2) 0.6051(4) 0.0845(13) Uani 1 1 d . . .
C22 C 0.6901(5) 0.1047(4) 0.9566(5) 0.0733(17) Uani 1 1 d . . .
C23 C 0.7542(5) 0.1470(5) 1.0556(6) 0.117(3) Uani 1 1 d . . .
H23A H 0.7259 0.1962 1.0505 0.141 Uiso 1 1 calc R . .
H23B H 0.7360 0.1266 1.1253 0.141 Uiso 1 1 calc R . .
C24 C 0.8837(4) 0.1483(3) 1.0631(4) 0.0625(14) Uani 1 1 d . . .
C25 C 0.9469(7) 0.0873(4) 1.0729(6) 0.093(2) Uani 1 1 d . . .
H25A H 0.9093 0.0433 1.0752 0.112 Uiso 1 1 calc R . .
C26 C 1.0632(9) 0.0882(6) 1.0796(7) 0.130(4) Uani 1 1 d . . .
H26A H 1.1043 0.0451 1.0848 0.156 Uiso 1 1 calc R . .
C27 C 1.1180(8) 0.1489(9) 1.0788(8) 0.139(5) Uani 1 1 d . . .
H27A H 1.1980 0.1482 1.0827 0.167 Uiso 1 1 calc R . .
C28 C 1.0626(11) 0.2134(7) 1.0723(7) 0.135(4) Uani 1 1 d . . .
H28A H 1.1032 0.2566 1.0746 0.162 Uiso 1 1 calc R . .
C29 C 0.9408(7) 0.2118(4) 1.0620(5) 0.093(2) Uani 1 1 d . . .
H29A H 0.8992 0.2548 1.0544 0.112 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
Zn 0.0441(3) 0.0559(4) 0.0532(4) -0.0005(3) 0.0067(2) -0.0021(3)
N1 0.044(2) 0.061(3) 0.045(2) 0.0021(19) 0.0144(17) 0.0007(18)
C1 0.060(3) 0.061(3) 0.059(3) -0.004(2) 0.022(3) 0.005(2)
C2 0.063(3) 0.055(3) 0.058(3) 0.003(2) 0.022(2) -0.002(2)
C3 0.035(2) 0.051(3) 0.055(3) -0.004(2) 0.004(2) -0.0023(19)
C4 0.054(3) 0.059(3) 0.057(3) -0.009(2) 0.017(2) -0.005(2)
C5 0.055(3) 0.066(3) 0.049(3) -0.002(2) 0.019(2) -0.002(2)
C6 0.042(2) 0.057(3) 0.066(3) -0.003(2) 0.012(2) -0.001(2)
C7 0.046(3) 0.057(3) 0.085(4) 0.002(3) 0.010(3) -0.005(2)
C8 0.048(3) 0.055(3) 0.090(4) 0.004(3) 0.013(3) 0.000(2)
C9 0.043(2) 0.045(3) 0.073(3) 0.005(2) 0.006(2) 0.001(2)
C10 0.050(3) 0.092(4) 0.052(3) -0.010(3) 0.003(2) -0.009(3)
C11 0.049(3) 0.086(4) 0.047(3) -0.006(3) 0.004(2) -0.005(3)
N2 0.049(2) 0.054(2) 0.048(2) -0.0003(18) 0.0100(18) -0.0015(18)
C12 0.057(3) 0.082(4) 0.047(3) -0.012(3) 0.009(2) -0.012(3)
C13 0.049(3) 0.079(4) 0.061(3) -0.006(3) 0.016(2) -0.010(3)
O1 0.085(3) 0.133(4) 0.067(3) -0.018(3) 0.026(2) -0.043(3)
O2 0.084(3) 0.105(4) 0.076(3) 0.006(2) 0.003(2) -0.017(3)
C14 0.050(3) 0.059(3) 0.063(3) -0.002(2) 0.014(3) -0.005(2)
C15 0.057(3) 0.087(4) 0.054(3) 0.014(3) 0.017(2) -0.002(3)
C16 0.056(3) 0.064(3) 0.041(2) 0.003(2) 0.015(2) 0.000(2)
C17 0.078(4) 0.068(4) 0.070(4) 0.012(3) 0.019(3) 0.012(3)
C18 0.091(5) 0.092(5) 0.079(4) 0.018(4) 0.017(4) -0.021(4)
C19 0.056(3) 0.135(7) 0.064(4) 0.004(4) 0.014(3) -0.009(4)
C20 0.062(4) 0.113(6) 0.071(4) -0.007(4) 0.017(3) 0.015(4)
C21 0.071(4) 0.065(4) 0.065(3) -0.005(3) 0.014(3) 0.007(3)
O3 0.063(2) 0.092(3) 0.071(2) 0.013(2) 0.0287(19) 0.005(2)
O4 0.067(2) 0.099(3) 0.088(3) 0.035(2) 0.013(2) 0.011(2)
C22 0.048(3) 0.099(5) 0.073(4) -0.017(3) 0.011(3) -0.010(3)
C23 0.066(4) 0.198(9) 0.087(5) -0.072(5) 0.012(4) -0.025(5)
C24 0.054(3) 0.079(4) 0.054(3) -0.019(3) 0.004(2) -0.013(3)
C25 0.102(6) 0.074(5) 0.101(5) -0.021(4) 0.010(4) 0.000(4)
C26 0.104(7) 0.171(10) 0.103(6) -0.050(6) -0.015(5) 0.053(7)
C27 0.071(5) 0.266(16) 0.081(5) -0.073(9) 0.011(4) -0.041(8)
C28 0.160(10) 0.176(10) 0.068(5) -0.017(6) 0.020(6) -0.115(8)
C29 0.126(6) 0.078(5) 0.064(4) 0.006(3) -0.015(4) -0.014(4)

_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
Zn O3 1.942(4) . ?
Zn O1 1.948(4) . ?
Zn N1 2.052(4) . ?
Zn N2 2.097(4) 2_556 ?
N1 C5 1.338(6) . ?
N1 C1 1.351(6) . ?
C1 C2 1.376(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.376(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.378(7) . ?
C3 C6 1.508(7) . ?
C4 C5 1.378(7) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.518(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.506(7) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.512(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.368(7) . ?
C9 C10 1.379(7) . ?
C10 C11 1.359(7) . ?
C10 H10A 0.9300 . ?
C11 N2 1.340(6) . ?
C11 H11A 0.9300 . ?
N2 C12 1.338(6) . ?
N2 Zn 2.097(4) 2_546 ?
C12 C13 1.372(7) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
O1 C22 1.263(7) . ?
O2 C22 1.230(7) . ?
C14 O4 1.218(6) . ?
C14 O3 1.266(6) . ?
C14 C15 1.538(7) . ?
C15 C16 1.503(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.375(7) . ?
C16 C21 1.379(7) . ?
C17 C18 1.404(8) . ?
C17 H17A 0.9300 . ?
C18 C19 1.364(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.355(9) . ?
C19 H19A 0.9300 . ?
C20 C21 1.380(8) . ?
C20 H20A 0.9300 . ?
C21 H21A 0.9300 . ?
C22 C23 1.511(8) . ?
C23 C24 1.504(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.346(9) . ?
C24 C29 1.355(8) . ?
C25 C26 1.351(11) . ?
C25 H25A 0.9300 . ?
C26 C27 1.296(14) . ?
C26 H26A 0.9300 . ?
C27 C28 1.356(14) . ?
C27 H27A 0.9300 . ?
C28 C29 1.412(12) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Zn O1 111.24(18) . . ?
O3 Zn N1 111.38(16) . . ?
O1 Zn N1 122.94(19) . . ?
O3 Zn N2 95.39(15) . 2_556 ?
O1 Zn N2 112.13(18) . 2_556 ?
N1 Zn N2 99.66(15) . 2_556 ?
C5 N1 C1 116.0(5) . . ?
C5 N1 Zn 124.4(3) . . ?
C1 N1 Zn 119.3(3) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1A 118.4 . . ?
C2 C1 H1A 118.4 . . ?
C1 C2 C3 120.4(5) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 116.8(5) . . ?
C2 C3 C6 120.5(5) . . ?
C4 C3 C6 122.7(4) . . ?
C3 C4 C5 120.2(5) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
N1 C5 C4 123.5(5) . . ?
N1 C5 H5A 118.2 . . ?
C4 C5 H5A 118.2 . . ?
C3 C6 C7 111.5(4) . . ?
C3 C6 H6A 109.3 . . ?
C7 C6 H6A 109.3 . . ?
C3 C6 H6B 109.3 . . ?
C7 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 115.0(4) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 110.0(4) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C13 C9 C10 116.6(4) . . ?
C13 C9 C8 121.2(5) . . ?
C10 C9 C8 122.1(5) . . ?
C11 C10 C9 120.4(5) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
N2 C11 C10 123.7(5) . . ?
N2 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
C12 N2 C11 115.5(4) . . ?
C12 N2 Zn 124.4(3) . 2_546 ?
C11 N2 Zn 120.1(3) . 2_546 ?
N2 C12 C13 123.9(5) . . ?
N2 C12 H12A 118.1 . . ?
C13 C12 H12A 118.1 . . ?
C9 C13 C12 119.9(5) . . ?
C9 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C22 O1 Zn 110.4(4) . . ?
O4 C14 O3 123.7(5) . . ?
O4 C14 C15 121.2(5) . . ?
O3 C14 C15 115.0(5) . . ?
C16 C15 C14 115.1(4) . . ?
C16 C15 H15A 108.5 . . ?
C14 C15 H15A 108.5 . . ?
C16 C15 H15B 108.5 . . ?
C14 C15 H15B 108.5 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C21 118.2(5) . . ?
C17 C16 C15 120.4(5) . . ?
C21 C16 C15 121.5(5) . . ?
C16 C17 C18 120.1(6) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
C19 C18 C17 120.2(6) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C20 C19 C18 120.0(6) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 120.2(6) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 121.4(6) . . ?
C16 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C14 O3 Zn 115.8(4) . . ?
O2 C22 O1 122.6(6) . . ?
O2 C22 C23 118.0(6) . . ?
O1 C22 C23 119.4(6) . . ?
C24 C23 C22 114.8(5) . . ?
C24 C23 H23A 108.6 . . ?
C22 C23 H23A 108.6 . . ?
C24 C23 H23B 108.6 . . ?
C22 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C29 117.9(6) . . ?
C25 C24 C23 121.6(7) . . ?
C29 C24 C23 120.5(7) . . ?
C24 C25 C26 121.9(8) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C27 C26 C25 120.3(10) . . ?
C27 C26 H26A 119.8 . . ?
C25 C26 H26A 119.8 . . ?
C26 C27 C28 122.3(9) . . ?
C26 C27 H27A 118.9 . . ?
C28 C27 H27A 118.9 . . ?
C27 C28 C29 117.0(8) . . ?
C27 C28 H28A 121.5 . . ?
C29 C28 H28A 121.5 . . ?
C24 C29 C28 120.6(8) . . ?
C24 C29 H29A 119.7 . . ?
C28 C29 H29A 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.911
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.106

#======================================================================

#Crystal 3

data_3
_database_code_depnum_ccdc_archive 'CCDC 759668'
#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

#TrackingRef 'Zn bpp.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H36 N4 O8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C42 H40 N4 O10 Zn2'
_chemical_formula_weight         891.52

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   12.030(2)
_cell_length_b                   13.949(3)
_cell_length_c                   12.384(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.30(3)
_cell_angle_gamma                90.00
_cell_volume                     2077.6(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    20196
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20196
_diffrn_reflns_av_R_equivalents  0.0833
_diffrn_reflns_av_sigmaI/netI    0.1438
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.29
_diffrn_reflns_theta_max         27.47
_reflns_number_total             8479
_reflns_number_gt                5290
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL-97

_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^)+(0.1009P)^2^+0.7327P] 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       0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         8479
_refine_ls_number_parameters     523
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2011
_refine_ls_wR_factor_gt          0.1771
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_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 -0.07724(7) 0.62520(6) 0.13979(7) 0.0540(2) Uani 1 1 d . . .
N1 N -0.1275(5) 0.5512(5) 0.2708(5) 0.0541(16) Uani 1 1 d . . .
C1 C -0.1156(9) 0.4259(7) 0.4000(8) 0.078(3) Uani 1 1 d . . .
H1A H -0.0741 0.3750 0.4280 0.093 Uiso 1 1 calc R . .
C2 C -0.0697(8) 0.4824(7) 0.3158(8) 0.071(2) Uani 1 1 d . . .
H2A H 0.0020 0.4700 0.2929 0.086 Uiso 1 1 calc R . .
C3 C -0.2294(9) 0.5701(7) 0.3084(8) 0.077(3) Uani 1 1 d . . .
H3A H -0.2706 0.6199 0.2776 0.092 Uiso 1 1 calc R . .
C4 C -0.2748(8) 0.5171(7) 0.3920(8) 0.075(3) Uani 1 1 d . . .
H4A H -0.3457 0.5315 0.4158 0.090 Uiso 1 1 calc R . .
C5 C -0.2150(8) 0.4432(6) 0.4399(6) 0.062(2) Uani 1 1 d . . .
C6 C -0.2625(9) 0.3906(7) 0.5329(7) 0.077(3) Uani 1 1 d . . .
H6A H -0.2416 0.3235 0.5303 0.093 Uiso 1 1 calc R . .
H6B H -0.3429 0.3949 0.5307 0.093 Uiso 1 1 calc R . .
C7 C -0.2148(11) 0.4379(7) 0.6375(8) 0.084(3) Uani 1 1 d . . .
H7A H -0.1343 0.4391 0.6351 0.101 Uiso 1 1 calc R . .
H7B H -0.2409 0.5035 0.6416 0.101 Uiso 1 1 calc R . .
C8 C -0.2496(9) 0.3843(8) 0.7361(6) 0.080(3) Uani 1 1 d . . .
H8A H -0.2176 0.3204 0.7361 0.096 Uiso 1 1 calc R . .
H8B H -0.3299 0.3781 0.7360 0.096 Uiso 1 1 calc R . .
C9 C -0.2103(8) 0.4379(6) 0.8352(7) 0.063(2) Uani 1 1 d . . .
C10 C -0.1125(9) 0.4131(6) 0.8910(7) 0.071(2) Uani 1 1 d . . .
H10A H -0.0713 0.3602 0.8696 0.085 Uiso 1 1 calc R . .
C11 C -0.0778(8) 0.4669(6) 0.9769(7) 0.063(2) Uani 1 1 d . . .
H11A H -0.0125 0.4487 1.0129 0.076 Uiso 1 1 calc R . .
C12 C -0.2216(9) 0.5684(8) 0.9567(8) 0.079(3) Uani 1 1 d . . .
H12A H -0.2614 0.6216 0.9793 0.095 Uiso 1 1 calc R . .
C13 C -0.2578(9) 0.5209(9) 0.8704(9) 0.088(3) Uani 1 1 d . . .
H13A H -0.3187 0.5452 0.8317 0.105 Uiso 1 1 calc R . .
N2 N -0.1305(6) 0.5429(5) 1.0126(5) 0.0565(16) Uani 1 1 d . . .
Zn2 Zn 0.33727(7) 0.37477(7) 0.42292(7) 0.0584(3) Uani 1 1 d . . .
N3 N 0.4741(5) 0.2924(5) 0.3882(6) 0.0578(17) Uani 1 1 d . . .
C14 C 0.6102(8) 0.1768(6) 0.4310(8) 0.075(3) Uani 1 1 d . . .
H14A H 0.6334 0.1283 0.4779 0.090 Uiso 1 1 calc R . .
C15 C 0.5131(7) 0.2231(6) 0.4508(7) 0.062(2) Uani 1 1 d . . .
H15A H 0.4728 0.2052 0.5107 0.074 Uiso 1 1 calc R . .
C16 C 0.5323(8) 0.3160(8) 0.3009(8) 0.079(3) Uani 1 1 d . . .
H16A H 0.5060 0.3640 0.2548 0.095 Uiso 1 1 calc R . .
C17 C 0.6294(8) 0.2705(8) 0.2789(9) 0.083(3) Uani 1 1 d . . .
H17A H 0.6669 0.2880 0.2171 0.099 Uiso 1 1 calc R . .
C18 C 0.6751(7) 0.1988(7) 0.3449(8) 0.067(2) Uani 1 1 d . . .
C19 C 0.7879(7) 0.1561(8) 0.3322(8) 0.076(3) Uani 1 1 d . . .
H19A H 0.8381 0.1854 0.3850 0.091 Uiso 1 1 calc R . .
H19B H 0.7838 0.0883 0.3491 0.091 Uiso 1 1 calc R . .
C20 C 0.8362(8) 0.1666(9) 0.2246(9) 0.084(3) Uani 1 1 d . . .
H20A H 0.8394 0.2342 0.2067 0.101 Uiso 1 1 calc R . .
H20B H 0.7877 0.1356 0.1717 0.101 Uiso 1 1 calc R . .
C21 C 0.9499(7) 0.1251(9) 0.2169(8) 0.081(3) Uani 1 1 d . . .
H21A H 0.9664 0.1161 0.1412 0.098 Uiso 1 1 calc R . .
H21B H 0.9505 0.0624 0.2508 0.098 Uiso 1 1 calc R . .
C22 C 1.0403(7) 0.1849(6) 0.2683(8) 0.061(2) Uani 1 1 d . . .
C23 C 1.0720(7) 0.1730(6) 0.3758(8) 0.065(2) Uani 1 1 d . . .
H23A H 1.0379 0.1268 0.4177 0.079 Uiso 1 1 calc R . .
C24 C 1.1542(7) 0.2303(7) 0.4198(7) 0.067(2) Uani 1 1 d . . .
H24A H 1.1753 0.2206 0.4917 0.080 Uiso 1 1 calc R . .
C25 C 1.1701(7) 0.3120(7) 0.2608(8) 0.068(2) Uani 1 1 d . . .
H25A H 1.2020 0.3606 0.2206 0.082 Uiso 1 1 calc R . .
C26 C 1.0908(9) 0.2572(7) 0.2132(8) 0.071(2) Uani 1 1 d . . .
H26A H 1.0700 0.2688 0.1416 0.085 Uiso 1 1 calc R . .
N4 N 1.2056(5) 0.2996(5) 0.3644(6) 0.0566(17) Uani 1 1 d . . .
O1 O 0.1850(5) 0.2279(4) 0.8773(5) 0.0650(15) Uani 1 1 d . . .
O2 O 0.1172(5) 0.3084(5) 0.7351(5) 0.0749(17) Uani 1 1 d . . .
O3 O 0.3404(6) 0.4294(5) 0.5651(5) 0.0746(17) Uani 1 1 d . . .
O4 O 0.3335(5) 0.2800(4) 0.6250(5) 0.0680(16) Uani 1 1 d . . .
C27 C 0.1857(6) 0.2980(5) 0.8111(7) 0.0476(17) Uani 1 1 d . . .
C28 C 0.2715(6) 0.3705(6) 0.8339(6) 0.0486(16) Uani 1 1 d . . .
C29 C 0.2846(9) 0.4063(7) 0.9374(7) 0.072(3) Uani 1 1 d . . .
H29A H 0.2395 0.3838 0.9918 0.087 Uiso 1 1 calc R . .
C30 C 0.3636(9) 0.4749(8) 0.9610(9) 0.084(3) Uani 1 1 d . . .
H30A H 0.3731 0.4967 1.0316 0.101 Uiso 1 1 calc R . .
C31 C 0.4281(9) 0.5112(7) 0.8812(9) 0.085(3) Uani 1 1 d . . .
H31A H 0.4808 0.5582 0.8969 0.102 Uiso 1 1 calc R . .
C32 C 0.4146(8) 0.4779(7) 0.7792(9) 0.075(3) Uani 1 1 d . . .
H32A H 0.4579 0.5041 0.7253 0.090 Uiso 1 1 calc R . .
C33 C 0.3405(6) 0.4078(5) 0.7522(6) 0.0494(18) Uani 1 1 d . . .
C34 C 0.3376(6) 0.3681(7) 0.6406(6) 0.0536(18) Uani 1 1 d . . .
O5 O 0.3678(5) 0.4724(5) 0.3171(6) 0.0774(18) Uani 1 1 d . . .
O6 O 0.2201(5) 0.5596(5) 0.3607(5) 0.0702(16) Uani 1 1 d . . .
O7 O 0.0709(5) 0.6782(4) 0.1289(6) 0.0729(17) Uani 1 1 d . . .
O8 O 0.1245(5) 0.5251(4) 0.1403(5) 0.0655(15) Uani 1 1 d . . .
C35 C 0.3026(6) 0.5455(6) 0.3065(6) 0.0527(18) Uani 1 1 d . . .
C36 C 0.3386(7) 0.6150(6) 0.2187(6) 0.0550(18) Uani 1 1 d . . .
C37 C 0.4471(6) 0.6452(6) 0.2175(7) 0.059(2) Uani 1 1 d . . .
H37A H 0.4983 0.6219 0.2685 0.071 Uiso 1 1 calc R . .
C38 C 0.4805(7) 0.7105(7) 0.1403(9) 0.076(3) Uani 1 1 d . . .
H38A H 0.5539 0.7314 0.1403 0.091 Uiso 1 1 calc R . .
C39 C 0.4077(9) 0.7438(6) 0.0655(7) 0.071(3) Uani 1 1 d . . .
H39A H 0.4317 0.7868 0.0137 0.085 Uiso 1 1 calc R . .
C40 C 0.2957(7) 0.7146(6) 0.0643(7) 0.059(2) Uani 1 1 d . . .
H40A H 0.2454 0.7383 0.0129 0.071 Uiso 1 1 calc R . .
C41 C 0.2622(6) 0.6491(5) 0.1425(6) 0.0487(18) Uani 1 1 d . . .
C42 C 0.1456(6) 0.6120(6) 0.1354(6) 0.0525(18) Uani 1 1 d . . .
O9 O 0.0770(9) 0.4532(10) 0.5722(12) 0.166(4) Uani 1 1 d . . .
H9C H 0.1431 0.4596 0.5490 0.248 Uiso 1 1 d . . .
H9D H 0.0754 0.4076 0.6201 0.248 Uiso 1 1 d . . .
O10 O 0.0616(7) 0.7109(6) 0.4056(6) 0.105(3) Uani 1 1 d . . .
H10C H 0.0894 0.6556 0.3918 0.157 Uiso 1 1 d . . .
H10D H 0.0181 0.7461 0.3677 0.157 Uiso 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
Zn1 0.0567(5) 0.0533(5) 0.0520(5) -0.0041(4) 0.0014(4) 0.0000(4)
N1 0.055(4) 0.053(4) 0.054(4) -0.004(3) 0.001(3) 0.004(3)
C1 0.086(7) 0.068(6) 0.079(7) 0.012(5) -0.007(6) 0.015(5)
C2 0.072(6) 0.067(6) 0.076(6) 0.007(5) 0.017(5) 0.010(5)
C3 0.090(7) 0.075(6) 0.066(6) 0.007(5) 0.009(5) 0.030(5)
C4 0.073(6) 0.070(6) 0.083(7) 0.007(5) 0.016(5) 0.014(5)
C5 0.092(7) 0.052(5) 0.041(4) 0.000(3) -0.012(4) -0.008(5)
C6 0.114(8) 0.069(6) 0.049(5) -0.004(4) -0.009(5) -0.016(6)
C7 0.136(10) 0.055(5) 0.062(6) -0.012(4) -0.004(6) -0.010(6)
C8 0.120(8) 0.078(6) 0.042(4) -0.004(5) -0.006(5) -0.020(6)
C9 0.076(6) 0.066(5) 0.047(5) -0.003(4) 0.003(4) -0.013(5)
C10 0.096(7) 0.054(5) 0.062(6) -0.012(4) -0.002(5) 0.002(5)
C11 0.075(5) 0.054(5) 0.061(5) -0.005(4) 0.000(4) -0.002(4)
C12 0.083(7) 0.091(7) 0.064(6) -0.025(5) -0.007(5) -0.026(6)
C13 0.075(7) 0.102(8) 0.085(7) -0.026(6) -0.021(6) 0.018(6)
N2 0.058(4) 0.054(4) 0.057(4) -0.005(3) -0.007(3) 0.003(3)
Zn2 0.0570(5) 0.0575(5) 0.0610(6) 0.0047(5) 0.0079(4) 0.0075(5)
N3 0.055(4) 0.061(4) 0.058(4) 0.002(3) 0.013(3) -0.001(3)
C14 0.068(6) 0.060(5) 0.099(8) 0.022(5) 0.017(5) -0.005(5)
C15 0.054(5) 0.060(5) 0.072(6) 0.008(4) 0.020(4) 0.011(4)
C16 0.079(7) 0.091(7) 0.067(6) 0.016(5) 0.000(5) 0.030(6)
C17 0.082(7) 0.078(6) 0.089(7) 0.026(5) 0.032(6) 0.027(5)
C18 0.058(5) 0.061(5) 0.083(6) 0.002(4) 0.013(5) -0.003(4)
C19 0.061(5) 0.077(6) 0.092(7) -0.005(5) 0.010(5) 0.015(5)
C20 0.071(6) 0.101(8) 0.081(7) -0.011(6) 0.002(5) -0.008(5)
C21 0.062(5) 0.100(7) 0.082(6) -0.027(7) 0.013(4) 0.003(6)
C22 0.052(5) 0.058(5) 0.073(6) -0.006(4) 0.017(4) 0.014(4)
C23 0.057(5) 0.057(5) 0.083(7) 0.001(4) 0.011(5) 0.009(4)
C24 0.065(5) 0.072(6) 0.063(5) 0.016(4) 0.012(4) 0.008(5)
C25 0.054(5) 0.072(6) 0.080(7) 0.013(5) 0.021(5) 0.007(4)
C26 0.078(6) 0.074(6) 0.060(6) -0.004(4) 0.005(5) 0.008(5)
N4 0.051(4) 0.057(4) 0.062(5) 0.003(3) 0.009(3) 0.010(3)
O1 0.066(4) 0.058(3) 0.070(4) 0.011(3) -0.001(3) -0.007(3)
O2 0.074(4) 0.081(4) 0.068(4) 0.015(3) -0.013(3) -0.015(3)
O3 0.098(5) 0.069(4) 0.057(4) 0.005(3) 0.003(3) -0.001(3)
O4 0.088(4) 0.056(3) 0.061(4) -0.010(3) 0.011(3) -0.001(3)
C27 0.040(4) 0.043(4) 0.060(5) 0.000(3) 0.012(4) 0.000(3)
C28 0.049(4) 0.047(4) 0.049(4) -0.006(4) 0.003(3) 0.003(4)
C29 0.090(7) 0.072(6) 0.055(5) -0.008(4) 0.005(5) 0.003(5)
C30 0.089(7) 0.088(7) 0.074(7) -0.040(6) -0.004(6) -0.007(6)
C31 0.086(7) 0.073(6) 0.095(8) -0.037(6) 0.001(6) -0.011(5)
C32 0.059(5) 0.072(6) 0.093(8) -0.003(5) 0.003(5) -0.002(5)
C33 0.040(4) 0.044(4) 0.064(5) -0.003(3) 0.003(3) -0.006(3)
C34 0.045(4) 0.071(5) 0.045(4) 0.003(4) 0.008(3) -0.011(4)
O5 0.067(4) 0.073(4) 0.093(5) 0.026(4) 0.022(3) 0.016(3)
O6 0.063(3) 0.086(4) 0.062(4) 0.006(3) 0.017(3) 0.020(3)
O7 0.058(3) 0.056(3) 0.105(5) 0.000(3) 0.007(3) 0.009(3)
O8 0.057(3) 0.053(3) 0.086(4) 0.004(3) -0.002(3) -0.005(3)
C35 0.048(4) 0.060(5) 0.049(4) 0.005(4) -0.011(4) -0.005(4)
C36 0.065(5) 0.046(4) 0.054(4) -0.008(4) -0.001(4) -0.010(4)
C37 0.036(4) 0.061(5) 0.081(6) -0.002(4) -0.003(4) 0.001(4)
C38 0.049(5) 0.073(6) 0.105(8) 0.001(6) 0.010(5) -0.023(5)
C39 0.085(7) 0.061(5) 0.066(6) 0.012(4) 0.024(5) -0.018(5)
C40 0.070(5) 0.049(4) 0.059(5) 0.003(4) 0.006(4) 0.013(4)
C41 0.054(4) 0.046(4) 0.045(4) -0.009(3) -0.001(3) 0.007(3)
C42 0.054(4) 0.058(5) 0.045(4) -0.003(4) 0.002(3) -0.001(4)
O9 0.105(7) 0.159(10) 0.232(13) -0.002(10) -0.002(7) 0.028(7)
O10 0.139(7) 0.107(6) 0.068(5) -0.012(4) -0.010(4) 0.017(5)

_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 O7 1.937(6) . ?
Zn1 O1 1.940(6) 2_556 ?
Zn1 N1 2.027(7) . ?
Zn1 N2 2.041(7) 1_554 ?
N1 C2 1.303(11) . ?
N1 C3 1.347(11) . ?
C1 C5 1.327(13) . ?
C1 C2 1.428(13) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(14) . ?
C3 H3A 0.9300 . ?
C4 C5 1.382(13) . ?
C4 H4A 0.9300 . ?
C5 C6 1.491(12) . ?
C6 C7 1.552(13) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.499(13) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.504(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C13 1.367(14) . ?
C9 C10 1.395(13) . ?
C10 C11 1.359(12) . ?
C10 H10A 0.9300 . ?
C11 N2 1.317(11) . ?
C11 H11A 0.9300 . ?
C12 C13 1.323(13) . ?
C12 N2 1.331(12) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
N2 Zn1 2.041(7) 1_556 ?
Zn2 O3 1.918(6) . ?
Zn2 O5 1.931(6) . ?
Zn2 N4 2.020(7) 1_455 ?
Zn2 N3 2.061(7) . ?
N3 C15 1.319(11) . ?
N3 C16 1.342(12) . ?
C14 C15 1.361(12) . ?
C14 C18 1.371(12) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.362(13) . ?
C16 H16A 0.9300 . ?
C17 C18 1.397(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.494(12) . ?
C19 C20 1.473(14) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.491(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.500(14) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C26 1.368(13) . ?
C22 C23 1.387(13) . ?
C23 C24 1.374(13) . ?
C23 H23A 0.9300 . ?
C24 N4 1.345(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.348(14) . ?
C25 N4 1.354(12) . ?
C25 H25A 0.9300 . ?
C26 H26A 0.9300 . ?
N4 Zn2 2.020(7) 1_655 ?
O1 C27 1.277(10) . ?
O1 Zn1 1.940(6) 2_546 ?
O2 C27 1.245(9) . ?
O3 C34 1.269(10) . ?
O4 C34 1.244(11) . ?
C27 C28 1.468(11) . ?
C28 C29 1.382(11) . ?
C28 C33 1.422(10) . ?
C29 C30 1.375(14) . ?
C29 H29A 0.9300 . ?
C30 C31 1.368(15) . ?
C30 H30A 0.9300 . ?
C31 C32 1.352(14) . ?
C31 H31A 0.9300 . ?
C32 C33 1.360(12) . ?
C32 H32A 0.9300 . ?
C33 C34 1.488(11) . ?
O5 C35 1.291(10) . ?
O6 C35 1.227(9) . ?
O7 C42 1.289(10) . ?
O8 C42 1.240(10) . ?
C35 C36 1.527(11) . ?
C36 C37 1.372(10) . ?
C36 C41 1.387(11) . ?
C37 C38 1.386(13) . ?
C37 H37A 0.9300 . ?
C38 C39 1.343(14) . ?
C38 H38A 0.9300 . ?
C39 C40 1.407(13) . ?
C39 H39A 0.9300 . ?
C40 C41 1.397(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.495(10) . ?
O9 H9C 0.8562 . ?
O9 H9D 0.8707 . ?
O10 H10C 0.8607 . ?
O10 H10D 0.8501 . ?

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
O7 Zn1 O1 108.9(2) . 2_556 ?
O7 Zn1 N1 122.8(3) . . ?
O1 Zn1 N1 104.6(3) 2_556 . ?
O7 Zn1 N2 115.7(3) . 1_554 ?
O1 Zn1 N2 97.7(3) 2_556 1_554 ?
N1 Zn1 N2 103.8(3) . 1_554 ?
C2 N1 C3 118.5(8) . . ?
C2 N1 Zn1 123.5(6) . . ?
C3 N1 Zn1 117.8(6) . . ?
C5 C1 C2 122.5(9) . . ?
C5 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
N1 C2 C1 120.5(9) . . ?
N1 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
N1 C3 C4 121.8(9) . . ?
N1 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 120.4(9) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C1 C5 C4 116.2(8) . . ?
C1 C5 C6 124.2(9) . . ?
C4 C5 C6 119.6(9) . . ?
C5 C6 C7 107.2(8) . . ?
C5 C6 H6A 110.3 . . ?
C7 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C7 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
C8 C7 C6 111.3(8) . . ?
C8 C7 H7A 109.4 . . ?
C6 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C6 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 C9 109.1(8) . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C13 C9 C10 114.0(8) . . ?
C13 C9 C8 123.7(9) . . ?
C10 C9 C8 121.8(9) . . ?
C11 C10 C9 119.4(9) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
N2 C11 C10 124.5(9) . . ?
N2 C11 H11A 117.8 . . ?
C10 C11 H11A 117.8 . . ?
C13 C12 N2 122.6(11) . . ?
C13 C12 H12A 118.7 . . ?
N2 C12 H12A 118.7 . . ?
C12 C13 C9 123.3(11) . . ?
C12 C13 H13A 118.3 . . ?
C9 C13 H13A 118.3 . . ?
C11 N2 C12 115.9(8) . . ?
C11 N2 Zn1 124.6(6) . 1_556 ?
C12 N2 Zn1 119.4(6) . 1_556 ?
O3 Zn2 O5 110.0(3) . . ?
O3 Zn2 N4 122.3(3) . 1_455 ?
O5 Zn2 N4 106.4(3) . 1_455 ?
O3 Zn2 N3 114.4(3) . . ?
O5 Zn2 N3 95.0(3) . . ?
N4 Zn2 N3 105.0(3) 1_455 . ?
C15 N3 C16 117.9(7) . . ?
C15 N3 Zn2 124.2(5) . . ?
C16 N3 Zn2 117.7(6) . . ?
C15 C14 C18 122.7(9) . . ?
C15 C14 H14A 118.7 . . ?
C18 C14 H14A 118.7 . . ?
N3 C15 C14 122.5(8) . . ?
N3 C15 H15A 118.7 . . ?
C14 C15 H15A 118.7 . . ?
N3 C16 C17 120.8(9) . . ?
N3 C16 H16A 119.6 . . ?
C17 C16 H16A 119.6 . . ?
C16 C17 C18 123.0(9) . . ?
C16 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C14 C18 C17 113.1(8) . . ?
C14 C18 C19 121.8(9) . . ?
C17 C18 C19 124.8(8) . . ?
C20 C19 C18 115.7(9) . . ?
C20 C19 H19A 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C18 C19 H19B 108.4 . . ?
H19A C19 H19B 107.4 . . ?
C19 C20 C21 113.7(9) . . ?
C19 C20 H20A 108.8 . . ?
C21 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
C21 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C20 C21 C22 114.4(9) . . ?
C20 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
C20 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C26 C22 C23 116.8(9) . . ?
C26 C22 C21 121.6(9) . . ?
C23 C22 C21 121.5(8) . . ?
C24 C23 C22 119.5(9) . . ?
C24 C23 H23A 120.3 . . ?
C22 C23 H23A 120.3 . . ?
N4 C24 C23 123.4(9) . . ?
N4 C24 H24A 118.3 . . ?
C23 C24 H24A 118.3 . . ?
C26 C25 N4 123.2(9) . . ?
C26 C25 H25A 118.4 . . ?
N4 C25 H25A 118.4 . . ?
C25 C26 C22 121.2(10) . . ?
C25 C26 H26A 119.4 . . ?
C22 C26 H26A 119.4 . . ?
C24 N4 C25 115.9(8) . . ?
C24 N4 Zn2 123.8(6) . 1_655 ?
C25 N4 Zn2 120.1(6) . 1_655 ?
C27 O1 Zn1 120.6(5) . 2_546 ?
C34 O3 Zn2 114.1(6) . . ?
O2 C27 O1 124.1(7) . . ?
O2 C27 C28 121.1(7) . . ?
O1 C27 C28 114.8(7) . . ?
C29 C28 C33 118.1(7) . . ?
C29 C28 C27 119.5(7) . . ?
C33 C28 C27 122.3(6) . . ?
C30 C29 C28 120.9(9) . . ?
C30 C29 H29A 119.6 . . ?
C28 C29 H29A 119.6 . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30A 119.9 . . ?
C29 C30 H30A 119.9 . . ?
C32 C31 C30 119.4(9) . . ?
C32 C31 H31A 120.3 . . ?
C30 C31 H31A 120.3 . . ?
C31 C32 C33 122.7(10) . . ?
C31 C32 H32A 118.6 . . ?
C33 C32 H32A 118.6 . . ?
C32 C33 C28 118.6(8) . . ?
C32 C33 C34 119.9(7) . . ?
C28 C33 C34 121.5(6) . . ?
O4 C34 O3 123.5(7) . . ?
O4 C34 C33 120.8(7) . . ?
O3 C34 C33 115.6(8) . . ?
C35 O5 Zn2 120.1(5) . . ?
C42 O7 Zn1 111.3(5) . . ?
O6 C35 O5 124.6(7) . . ?
O6 C35 C36 122.3(7) . . ?
O5 C35 C36 113.1(7) . . ?
C37 C36 C41 120.2(7) . . ?
C37 C36 C35 119.2(7) . . ?
C41 C36 C35 120.6(7) . . ?
C36 C37 C38 120.0(8) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 120.5(8) . . ?
C39 C38 H38A 119.7 . . ?
C37 C38 H38A 119.7 . . ?
C38 C39 C40 121.1(8) . . ?
C38 C39 H39A 119.4 . . ?
C40 C39 H39A 119.4 . . ?
C41 C40 C39 118.3(8) . . ?
C41 C40 H40A 120.9 . . ?
C39 C40 H40A 120.9 . . ?
C36 C41 C40 119.9(7) . . ?
C36 C41 C42 121.9(7) . . ?
C40 C41 C42 118.1(7) . . ?
O8 C42 O7 124.0(7) . . ?
O8 C42 C41 121.9(7) . . ?
O7 C42 C41 114.1(7) . . ?
H9C O9 H9D 109.8 . . ?
H10C O10 H10D 130.2 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.106
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.084

#======================================================================

#Crystal 4

data_4
_database_code_depnum_ccdc_archive 'CCDC 759669'
#TrackingRef 'Zn bpp.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H14 N2 O4 Zn'
_chemical_formula_sum            'C17 H14 N2 O4 Zn'
_chemical_formula_weight         375.68

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2220 1.4310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   C2221
_symmetry_space_group_name_Hall  'C 2c 2'

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

_cell_length_a                   10.504(2)
_cell_length_b                   15.411(3)
_cell_length_c                   20.264(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3280.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    16103
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.42

_exptl_crystal_description       Colorless
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    1.486
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_process_details   'ABSCOR (Higashi, 1995)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      295(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  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 0
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16103
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.09
_diffrn_reflns_theta_max         27.42
_reflns_number_total             3725
_reflns_number_gt                2423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       RAPID-AUTO
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXL-97

_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^)+(0.0283P)^2^+1.6547P] 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     SHELXL
_refine_ls_extinction_coef       0.00000
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_abs_structure_details 'Flack (1983), 1646 Friedel pairs'
_refine_ls_abs_structure_Flack   0.018(16)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         3725
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.019
_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
Zn Zn 0.27158(4) 0.21713(3) 0.92891(2) 0.05060(16) Uani 1 1 d . . .
O1 O 0.1222(3) 0.1741(3) 0.87386(16) 0.0848(12) Uani 1 1 d . . .
O2 O 0.2255(4) 0.2683(3) 0.81317(17) 0.0984(11) Uani 1 1 d . . .
C1 C 0.1354(5) 0.2178(4) 0.8237(2) 0.0672(12) Uani 1 1 d . . .
C2 C 0.0384(4) 0.2097(3) 0.77157(19) 0.0633(12) Uani 1 1 d . . .
O3 O 0.1460(4) 0.3438(3) 0.9696(2) 0.0930(13) Uani 1 1 d . . .
O4 O 0.3494(3) 0.3308(2) 0.95376(16) 0.0757(10) Uani 1 1 d . . .
C3 C 0.2552(5) 0.3729(3) 0.9707(2) 0.0593(11) Uani 1 1 d . . .
C4 C 0.2742(5) 0.4631(3) 0.9923(2) 0.0609(11) Uani 1 1 d . . .
N1 N 0.2434(3) 0.1579(2) 1.01818(14) 0.0487(8) Uani 1 1 d . . .
N2 N 0.5710(3) -0.1550(2) 1.39417(16) 0.0516(9) Uani 1 1 d . . .
C5 C 0.1406(4) 0.1114(3) 1.0309(2) 0.0595(12) Uani 1 1 d . . .
H5A H 0.0825 0.1018 0.9971 0.071 Uiso 1 1 calc R . .
C6 C 0.3236(4) 0.1729(3) 1.0681(2) 0.0601(11) Uani 1 1 d . . .
H6A H 0.3965 0.2054 1.0600 0.072 Uiso 1 1 calc R . .
C7 C 0.1158(4) 0.0763(3) 1.0925(2) 0.0661(13) Uani 1 1 d . . .
H7A H 0.0443 0.0416 1.0988 0.079 Uiso 1 1 calc R . .
C8 C 0.3029(4) 0.1424(3) 1.1305(2) 0.0637(13) Uani 1 1 d . . .
H8A H 0.3604 0.1551 1.1640 0.076 Uiso 1 1 calc R . .
C9 C 0.1963(4) 0.0925(3) 1.14399(19) 0.0530(12) Uani 1 1 d . . .
C10 C 0.1691(4) 0.0597(4) 1.2129(2) 0.0684(14) Uani 1 1 d . . .
H10A H 0.1496 0.1089 1.2410 0.082 Uiso 1 1 calc R . .
H10B H 0.0942 0.0229 1.2115 0.082 Uiso 1 1 calc R . .
C11 C 0.2770(4) 0.0093(3) 1.24343(18) 0.0639(12) Uani 1 1 d . . .
H11A H 0.3522 0.0458 1.2449 0.077 Uiso 1 1 calc R . .
H11B H 0.2964 -0.0403 1.2157 0.077 Uiso 1 1 calc R . .
C12 C 0.2471(4) -0.0225(3) 1.31289(17) 0.0633(12) Uani 1 1 d . . .
H12A H 0.2249 0.0266 1.3405 0.076 Uiso 1 1 calc R . .
H12B H 0.1744 -0.0613 1.3114 0.076 Uiso 1 1 calc R . .
C13 C 0.3583(4) -0.0690(3) 1.34226(19) 0.0546(11) Uani 1 1 d . . .
C14 C 0.3806(5) -0.1562(4) 1.3296(2) 0.0685(13) Uani 1 1 d . . .
H14A H 0.3243 -0.1878 1.3035 0.082 Uiso 1 1 calc R . .
C15 C 0.4459(4) -0.0274(3) 1.3815(2) 0.0591(12) Uani 1 1 d . . .
H15A H 0.4357 0.0311 1.3914 0.071 Uiso 1 1 calc R . .
C16 C 0.4871(5) -0.1957(3) 1.3561(2) 0.0682(13) Uani 1 1 d . . .
H16A H 0.5008 -0.2541 1.3467 0.082 Uiso 1 1 calc R . .
C17 C 0.5490(4) -0.0722(3) 1.4063(2) 0.0560(11) Uani 1 1 d . . .
H17A H 0.6061 -0.0425 1.4331 0.067 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
Zn 0.0567(3) 0.0516(3) 0.0435(2) -0.0017(2) -0.0044(2) 0.0000(2)
O1 0.089(2) 0.120(3) 0.0456(18) 0.006(2) -0.0105(19) 0.015(2)
O2 0.083(2) 0.112(3) 0.100(3) 0.003(2) -0.030(2) -0.006(3)
C1 0.063(3) 0.086(4) 0.052(3) -0.012(3) -0.008(2) 0.011(3)
C2 0.059(3) 0.083(4) 0.048(2) 0.003(2) -0.0047(19) 0.003(3)
O3 0.084(3) 0.062(3) 0.133(3) -0.015(2) -0.008(2) -0.006(2)
O4 0.081(2) 0.061(2) 0.085(2) -0.0110(18) 0.015(2) 0.0049(18)
C3 0.076(4) 0.047(3) 0.055(2) 0.0007(19) 0.005(3) 0.003(3)
C4 0.072(3) 0.053(3) 0.057(2) -0.001(2) 0.003(3) 0.004(2)
N1 0.046(2) 0.054(2) 0.0459(17) 0.0000(15) -0.0049(18) 0.0009(18)
N2 0.063(2) 0.045(2) 0.0463(19) 0.0018(17) 0.0040(18) -0.0050(18)
C5 0.053(3) 0.078(4) 0.047(3) 0.000(2) -0.011(2) -0.002(2)
C6 0.058(2) 0.065(3) 0.058(3) 0.007(2) -0.010(3) -0.009(2)
C7 0.050(3) 0.089(4) 0.059(3) 0.011(3) -0.006(2) -0.009(2)
C8 0.069(3) 0.073(3) 0.050(3) 0.004(2) -0.014(2) -0.004(3)
C9 0.052(3) 0.066(3) 0.041(2) 0.006(2) 0.002(2) 0.016(2)
C10 0.059(3) 0.096(4) 0.050(2) 0.014(3) 0.003(2) 0.017(3)
C11 0.063(3) 0.083(3) 0.045(2) 0.012(2) 0.003(2) 0.015(3)
C12 0.059(3) 0.083(3) 0.047(2) 0.012(2) 0.005(2) 0.014(3)
C13 0.060(3) 0.065(3) 0.039(2) 0.010(2) 0.003(2) 0.000(2)
C14 0.072(3) 0.070(4) 0.064(3) 0.003(3) -0.020(3) -0.005(3)
C15 0.064(3) 0.053(3) 0.060(3) -0.002(2) 0.004(2) 0.003(2)
C16 0.087(3) 0.049(3) 0.069(3) -0.001(2) -0.015(3) -0.001(3)
C17 0.055(3) 0.058(3) 0.056(3) -0.003(2) -0.007(2) -0.008(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn O4 1.998(4) . ?
Zn N2 2.036(4) 2_654 ?
Zn O1 2.036(4) . ?
Zn N1 2.048(3) . ?
O1 C1 1.227(6) . ?
O2 C1 1.244(6) . ?
C1 C2 1.473(6) . ?
C2 C2 1.189(8) 3_556 ?
O3 C3 1.232(6) . ?
O4 C3 1.232(5) . ?
C3 C4 1.471(5) . ?
C4 C4 1.180(8) 4_567 ?
N1 C5 1.321(5) . ?
N1 C6 1.336(5) . ?
N2 C17 1.321(5) . ?
N2 C16 1.329(5) . ?
N2 Zn 2.036(4) 2_655 ?
C5 C7 1.385(6) . ?
C5 H5A 0.9300 . ?
C6 C8 1.367(6) . ?
C6 H6A 0.9300 . ?
C7 C9 1.366(6) . ?
C7 H7A 0.9300 . ?
C8 C9 1.385(6) . ?
C8 H8A 0.9300 . ?
C9 C10 1.512(6) . ?
C10 C11 1.508(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.523(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.494(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C15 1.375(6) . ?
C13 C14 1.388(6) . ?
C14 C16 1.382(6) . ?
C14 H14A 0.9300 . ?
C15 C17 1.379(6) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Zn N2 99.62(14) . 2_654 ?
O4 Zn O1 137.64(15) . . ?
N2 Zn O1 106.45(13) 2_654 . ?
O4 Zn N1 103.16(13) . . ?
N2 Zn N1 102.31(14) 2_654 . ?
O1 Zn N1 103.13(14) . . ?
C1 O1 Zn 100.8(3) . . ?
O1 C1 O2 124.9(5) . . ?
O1 C1 C2 118.0(5) . . ?
O2 C1 C2 117.1(5) . . ?
C2 C2 C1 175.0(4) 3_556 . ?
C3 O4 Zn 101.7(3) . . ?
O4 C3 O3 123.4(5) . . ?
O4 C3 C4 118.1(5) . . ?
O3 C3 C4 118.4(4) . . ?
C4 C4 C3 171.9(3) 4_567 . ?
C5 N1 C6 117.5(3) . . ?
C5 N1 Zn 122.2(3) . . ?
C6 N1 Zn 120.0(3) . . ?
C17 N2 C16 116.6(4) . . ?
C17 N2 Zn 122.2(3) . 2_655 ?
C16 N2 Zn 121.2(3) . 2_655 ?
N1 C5 C7 122.8(4) . . ?
N1 C5 H5A 118.6 . . ?
C7 C5 H5A 118.6 . . ?
N1 C6 C8 122.7(4) . . ?
N1 C6 H6A 118.6 . . ?
C8 C6 H6A 118.6 . . ?
C9 C7 C5 120.0(4) . . ?
C9 C7 H7A 120.0 . . ?
C5 C7 H7A 120.0 . . ?
C6 C8 C9 120.1(4) . . ?
C6 C8 H8A 119.9 . . ?
C9 C8 H8A 119.9 . . ?
C7 C9 C8 116.8(4) . . ?
C7 C9 C10 121.8(4) . . ?
C8 C9 C10 121.3(4) . . ?
C11 C10 C9 114.2(3) . . ?
C11 C10 H10A 108.7 . . ?
C9 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
C9 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C10 C11 C12 113.0(3) . . ?
C10 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C10 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C13 C12 C11 111.2(3) . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C15 C13 C14 116.5(4) . . ?
C15 C13 C12 122.0(4) . . ?
C14 C13 C12 121.5(4) . . ?
C16 C14 C13 119.4(5) . . ?
C16 C14 H14A 120.3 . . ?
C13 C14 H14A 120.3 . . ?
C13 C15 C17 120.1(4) . . ?
C13 C15 H15A 119.9 . . ?
C17 C15 H15A 119.9 . . ?
N2 C16 C14 123.7(4) . . ?
N2 C16 H16A 118.2 . . ?
C14 C16 H16A 118.2 . . ?
N2 C17 C15 123.7(4) . . ?
N2 C17 H17A 118.2 . . ?
C15 C17 H17A 118.2 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.062

#============================================================================

# END OF CIF