# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         1350

loop_
_publ_author_name
'Ning-Hai Hu.'
'Hengqing Jia.'
'Zhi-Gang Li.'
'Guan-Hua Wang.'
'Jing-Wei Xu.'

_publ_contact_author_name        'Ning-Hai Hu'
_publ_contact_author_email       HUNH@CIAC.JL.CN

_publ_section_title              
;
Metal-organic frameworks based on the
pyridine-2,3-dicarboxylate and a flexible bispyridyl ligand: syntheses,
structures, and photoluminescence
;

# Attachment 'compound1.cif'

# File [Cu(2,3-pydc)(bpp)].2.5H2O P4(3)2(1)2 (1)

data_w110
_database_code_depnum_ccdc_archive 'CCDC 690505'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Cu N3 O6.50'
_chemical_formula_sum            'C20 H22 Cu N3 O6.50'
_chemical_formula_weight         471.95

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.4745(4)
_cell_length_b                   12.4745(4)
_cell_length_c                   26.721(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4158.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    4743
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      24.11

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_absorpt_coefficient_mu    1.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8026
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_diffrn_ambient_temperature      185(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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22356
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         25.37
_reflns_number_total             3821
_reflns_number_gt                3323
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+1.3991P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack (1983); 1158 Friedel pairs'
_refine_ls_abs_structure_Flack   0.088(19)
_refine_ls_number_reflns         3821
_refine_ls_number_parameters     287
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0363
_refine_ls_wR_factor_ref         0.0946
_refine_ls_wR_factor_gt          0.0899
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.004
_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
Cu1 Cu 0.75184(3) 0.26157(3) 0.044457(12) 0.02361(12) Uani 1 1 d . . .
N1 N 0.7088(2) 0.1798(2) 0.10636(10) 0.0237(6) Uani 1 1 d . . .
N2 N 0.7813(2) 0.1206(2) -0.00472(11) 0.0292(7) Uani 1 1 d . . .
N3 N 0.7722(2) -0.6242(2) -0.00806(10) 0.0252(6) Uani 1 1 d . . .
O1 O 0.59460(17) 0.2649(2) 0.03478(8) 0.0327(6) Uani 1 1 d . . .
O2 O 0.44156(19) 0.2016(2) 0.06616(9) 0.0402(7) Uani 1 1 d . . .
O3 O 0.40016(17) 0.22425(18) 0.18211(8) 0.0270(5) Uani 1 1 d . . .
O4 O 0.3868(2) 0.0500(2) 0.16084(10) 0.0416(7) Uani 1 1 d . . .
O1W O 0.7322(3) -0.6191(3) 0.21085(12) 0.0566(8) Uani 1 1 d D . .
H1A H 0.7935(14) -0.642(4) 0.2082(14) 0.068 Uiso 1 1 d D . .
H1B H 0.712(3) -0.596(4) 0.1837(7) 0.068 Uiso 1 1 d D . .
O2W O 0.6730(3) -0.5301(4) 0.11373(14) 0.0867(13) Uani 1 1 d D . .
H2A H 0.7367(8) -0.526(5) 0.1064(16) 0.104 Uiso 1 1 d D . .
H2B H 0.636(3) -0.520(5) 0.0887(11) 0.104 Uiso 1 1 d D . .
O3W O 0.4868(10) -0.5342(9) 0.0666(5) 0.158(4) Uiso 0.50 1 d P . .
C1 C 0.6018(3) 0.1752(3) 0.11272(12) 0.0229(7) Uani 1 1 d . . .
C2 C 0.5385(3) 0.2174(3) 0.06816(13) 0.0269(8) Uani 1 1 d . . .
C3 C 0.5557(3) 0.1349(3) 0.15610(13) 0.0236(7) Uani 1 1 d . . .
C4 C 0.4367(3) 0.1354(3) 0.16563(12) 0.0283(8) Uani 1 1 d . . .
C5 C 0.6240(3) 0.0945(3) 0.19233(14) 0.0307(8) Uani 1 1 d . . .
H5 H 0.5952 0.0667 0.2226 0.037 Uiso 1 1 calc R . .
C6 C 0.7336(3) 0.0942(3) 0.18502(13) 0.0332(8) Uani 1 1 d . . .
H6 H 0.7805 0.0644 0.2093 0.040 Uiso 1 1 calc R . .
C7 C 0.7734(3) 0.1389(3) 0.14100(12) 0.0285(8) Uani 1 1 d . . .
H7 H 0.8487 0.1403 0.1356 0.034 Uiso 1 1 calc R . .
C8 C 0.8780(3) 0.0947(3) -0.02262(14) 0.0342(9) Uani 1 1 d . . .
H8 H 0.9375 0.1366 -0.0122 0.041 Uiso 1 1 calc R . .
C9 C 0.8969(3) 0.0110(3) -0.05522(15) 0.0383(10) Uani 1 1 d . . .
H9 H 0.9673 -0.0031 -0.0671 0.046 Uiso 1 1 calc R . .
C10 C 0.8118(3) -0.0518(3) -0.07026(14) 0.0321(9) Uani 1 1 d . . .
C11 C 0.7112(3) -0.0265(3) -0.05155(14) 0.0325(9) Uani 1 1 d . . .
H11 H 0.6505 -0.0684 -0.0606 0.039 Uiso 1 1 calc R . .
C12 C 0.7000(3) 0.0598(3) -0.01980(14) 0.0315(9) Uani 1 1 d . . .
H12 H 0.6302 0.0767 -0.0080 0.038 Uiso 1 1 calc R . .
C13 C 0.8276(4) -0.1482(3) -0.10316(14) 0.0385(10) Uani 1 1 d . . .
H13A H 0.8975 -0.1431 -0.1205 0.046 Uiso 1 1 calc R . .
H13B H 0.7705 -0.1507 -0.1289 0.046 Uiso 1 1 calc R . .
C14 C 0.8241(3) -0.2504(3) -0.07163(13) 0.0369(8) Uani 1 1 d . . .
H14A H 0.7578 -0.2502 -0.0512 0.044 Uiso 1 1 calc R . .
H14B H 0.8859 -0.2506 -0.0484 0.044 Uiso 1 1 calc R . .
C15 C 0.8269(4) -0.3524(3) -0.10342(14) 0.0373(9) Uani 1 1 d . . .
H15A H 0.7708 -0.3486 -0.1295 0.045 Uiso 1 1 calc R . .
H15B H 0.8973 -0.3581 -0.1203 0.045 Uiso 1 1 calc R . .
C16 C 0.8090(3) -0.4495(3) -0.07161(14) 0.0322(9) Uani 1 1 d . . .
C17 C 0.7107(3) -0.4656(3) -0.04854(15) 0.0356(10) Uani 1 1 d . . .
H17 H 0.6538 -0.4165 -0.0541 0.043 Uiso 1 1 calc R . .
C18 C 0.6952(3) -0.5526(3) -0.01761(13) 0.0305(9) Uani 1 1 d . . .
H18 H 0.6270 -0.5621 -0.0024 0.037 Uiso 1 1 calc R . .
C19 C 0.8666(3) -0.6109(3) -0.03168(13) 0.0293(8) Uani 1 1 d . . .
H19 H 0.9214 -0.6625 -0.0264 0.035 Uiso 1 1 calc R . .
C20 C 0.8872(3) -0.5263(3) -0.06304(13) 0.0306(8) Uani 1 1 d . . .
H20 H 0.9551 -0.5203 -0.0789 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.961(2) 6 y
Cu1 O1 1.979(2) . y
Cu1 N3 2.016(3) 1_565 y
Cu1 N1 2.017(3) . y
Cu1 N2 2.225(3) . y
N1 C7 1.329(4) . ?
N1 C1 1.346(4) . ?
N2 C12 1.329(4) . ?
N2 C8 1.338(5) . ?
N3 C18 1.336(4) . ?
N3 C19 1.345(4) . ?
N3 Cu1 2.016(3) 1_545 ?
O1 C2 1.279(4) . ?
O2 C2 1.227(4) . ?
O3 C4 1.277(4) . ?
O3 Cu1 1.961(2) 6_455 ?
O4 C4 1.240(4) . ?
O1W H1A 0.82(2) . ?
O1W H1B 0.82(3) . ?
O2W H2A 0.820(15) . ?
O2W H2B 0.82(3) . ?
C1 C3 1.389(5) . ?
C1 C2 1.523(5) . ?
C3 C5 1.385(5) . ?
C3 C4 1.505(5) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(5) . ?
C10 C13 1.502(5) . ?
C11 C12 1.378(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.528(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.386(5) . ?
C16 C17 1.387(5) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.372(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 O1 167.14(10) 6 . y
O3 Cu1 N3 92.25(10) 6 1_565 y
O1 Cu1 N3 91.12(11) . 1_565 y
O3 Cu1 N1 92.02(10) 6 . y
O1 Cu1 N1 81.57(10) . . y
N3 Cu1 N1 164.22(11) 1_565 . y
O3 Cu1 N2 95.98(10) 6 . y
O1 Cu1 N2 95.89(11) . . y
N3 Cu1 N2 97.27(10) 1_565 . y
N1 Cu1 N2 97.38(10) . . y
C7 N1 C1 119.8(3) . . ?
C7 N1 Cu1 127.1(2) . . ?
C1 N1 Cu1 112.9(2) . . ?
C12 N2 C8 116.2(3) . . ?
C12 N2 Cu1 120.3(3) . . ?
C8 N2 Cu1 123.4(2) . . ?
C18 N3 C19 117.2(3) . . ?
C18 N3 Cu1 120.9(2) . 1_545 ?
C19 N3 Cu1 121.6(2) . 1_545 ?
C2 O1 Cu1 116.2(2) . . ?
C4 O3 Cu1 121.7(2) . 6_455 ?
H1A O1W H1B 109(4) . . ?
H2A O2W H2B 110(4) . . ?
N1 C1 C3 122.1(3) . . ?
N1 C1 C2 113.6(3) . . ?
C3 C1 C2 124.3(3) . . ?
O2 C2 O1 125.7(3) . . ?
O2 C2 C1 119.3(3) . . ?
O1 C2 C1 115.0(3) . . ?
C5 C3 C1 117.4(3) . . ?
C5 C3 C4 119.4(3) . . ?
C1 C3 C4 123.2(3) . . ?
O4 C4 O3 127.0(3) . . ?
O4 C4 C3 118.3(3) . . ?
O3 C4 C3 114.5(3) . . ?
C6 C5 C3 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C3 C5 H5 119.6 . . ?
C5 C6 C7 118.1(3) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
N1 C7 C6 121.6(3) . . ?
N1 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
N2 C8 C9 124.3(4) . . ?
N2 C8 H8 117.9 . . ?
C9 C8 H8 117.9 . . ?
C10 C9 C8 118.8(4) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 117.5(3) . . ?
C9 C10 C13 121.6(4) . . ?
C11 C10 C13 120.8(3) . . ?
C12 C11 C10 119.4(3) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N2 C12 C11 123.8(4) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
C10 C13 C14 109.9(3) . . ?
C10 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
C10 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 112.7(3) . . ?
C13 C14 H14A 109.0 . . ?
C15 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
C15 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 110.8(3) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C20 C16 C17 116.7(3) . . ?
C20 C16 C15 123.2(4) . . ?
C17 C16 C15 120.1(4) . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
N3 C18 C17 122.7(4) . . ?
N3 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
N3 C19 C20 123.0(3) . . ?
N3 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
C19 C20 C16 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C16 C20 H20 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C13 C14 C15 173.5(4) . . . . ?
C13 C14 C15 C16 -172.6(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O2 0.82(1) 2.10(3) 2.898(4) 167(4) 6_545
O1W H1B O2W 0.82(3) 2.10(3) 2.918(5) 175(5) .
O2W H2A O4 0.82(1) 1.95(2) 2.758(5) 168(6) 6_545
O2W H2B O3W 0.82(3) 1.97(3) 2.643(13) 139(4) .

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.063



data_w092
_database_code_depnum_ccdc_archive 'CCDC 690507'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H25 Cd N3 O8'
_chemical_formula_sum            'C20 H25 Cd N3 O8'
_chemical_formula_weight         547.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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

_cell_length_a                   14.6453(12)
_cell_length_b                   16.9993(13)
_cell_length_c                   10.4297(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.913(1)
_cell_angle_gamma                90.00
_cell_volume                     2227.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    5165
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.03

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1112
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6922
_exptl_absorpt_correction_T_max  0.8648
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_diffrn_ambient_temperature      185(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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6139
_diffrn_reflns_av_R_equivalents  0.0143
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         26.03
_reflns_number_total             3680
_reflns_number_gt                3637
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack (1983); 1510 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.002(13)
_refine_ls_number_reflns         3680
_refine_ls_number_parameters     313
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0413
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.055
_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
Cd1 Cd 0.979209(14) 0.954043(7) 0.749061(16) 0.01914(5) Uani 1 1 d . . .
N1 N 0.91772(15) 1.08306(11) 0.7188(2) 0.0187(4) Uani 1 1 d . . .
N2 N 1.01632(16) 0.83498(11) 0.6781(2) 0.0222(4) Uani 1 1 d . . .
N3 N 0.6588(2) 0.47187(15) -0.0696(3) 0.0243(5) Uani 1 1 d . . .
O1 O 0.99556(14) 1.01376(10) 0.56117(19) 0.0240(4) Uani 1 1 d . . .
O2 O 0.94470(14) 1.11540(9) 0.40513(18) 0.0232(4) Uani 1 1 d . . .
O3 O 0.80262(14) 1.26586(10) 0.34479(18) 0.0286(4) Uani 1 1 d . . .
O4 O 0.97424(15) 1.29092(10) 0.5061(2) 0.0297(4) Uani 1 1 d . . .
C1 C 0.87625(19) 1.11510(14) 0.7950(3) 0.0215(5) Uani 1 1 d . . .
H1 H 0.8751 1.0848 0.8707 0.026 Uiso 1 1 calc R . .
C2 C 0.8353(2) 1.19014(13) 0.7679(3) 0.0226(5) Uani 1 1 d . . .
H2 H 0.8048 1.2109 0.8220 0.027 Uiso 1 1 calc R . .
C3 C 0.83964(19) 1.23463(14) 0.6600(3) 0.0216(5) Uani 1 1 d . . .
H3 H 0.8124 1.2868 0.6402 0.026 Uiso 1 1 calc R . .
C4 C 0.88386(18) 1.20328(13) 0.5801(2) 0.0196(5) Uani 1 1 d . . .
C5 C 0.8884(2) 1.25653(17) 0.4658(3) 0.0222(6) Uani 1 1 d . . .
C6 C 0.91992(18) 1.12569(13) 0.6109(2) 0.0173(5) Uani 1 1 d . . .
C7 C 0.95757(19) 1.08103(14) 0.5202(3) 0.0194(5) Uani 1 1 d . . .
C8 C 1.0668(2) 0.82881(14) 0.6028(3) 0.0229(5) Uani 1 1 d . . .
H8 H 1.0920 0.8755 0.5811 0.027 Uiso 1 1 calc R . .
C9 C 1.0843(2) 0.75724(17) 0.5544(3) 0.0219(6) Uani 1 1 d . . .
H9 H 1.1178 0.7557 0.4970 0.026 Uiso 1 1 calc R . .
C10 C 1.05216(19) 0.68755(14) 0.5909(3) 0.0215(5) Uani 1 1 d . . .
C11 C 1.0025(2) 0.69489(15) 0.6720(3) 0.0299(6) Uani 1 1 d . . .
H11 H 0.9803 0.6491 0.7008 0.036 Uiso 1 1 calc R . .
C12 C 0.9846(2) 0.76800(14) 0.7119(3) 0.0281(6) Uani 1 1 d . . .
H12 H 0.9483 0.7712 0.7655 0.034 Uiso 1 1 calc R . .
C13 C 1.0652(2) 0.60893(14) 0.5359(3) 0.0245(5) Uani 1 1 d . . .
H13A H 1.0800 0.5680 0.6117 0.029 Uiso 1 1 calc R . .
H13B H 1.1261 0.6108 0.5196 0.029 Uiso 1 1 calc R . .
C14 C 0.9636(2) 0.58835(15) 0.3897(3) 0.0265(6) Uani 1 1 d . . .
H14A H 0.9465 0.6321 0.3182 0.032 Uiso 1 1 calc R . .
H14B H 0.9044 0.5839 0.4092 0.032 Uiso 1 1 calc R . .
C15 C 0.9699(2) 0.51194(14) 0.3169(3) 0.0262(6) Uani 1 1 d . . .
H15A H 1.0256 0.5168 0.2904 0.031 Uiso 1 1 calc R . .
H15B H 0.9895 0.4679 0.3884 0.031 Uiso 1 1 calc R . .
C16 C 0.8642(2) 0.49504(14) 0.1783(3) 0.0223(5) Uani 1 1 d . . .
C17 C 0.8216(2) 0.54472(13) 0.0535(3) 0.0257(6) Uani 1 1 d . . .
H17 H 0.8626 0.5873 0.0508 0.031 Uiso 1 1 calc R . .
C18 C 0.7202(2) 0.53165(14) -0.0653(3) 0.0254(6) Uani 1 1 d . . .
H18 H 0.6925 0.5666 -0.1480 0.030 Uiso 1 1 calc R . .
C19 C 0.7016(2) 0.42186(15) 0.0470(3) 0.0256(5) Uani 1 1 d . . .
H19 H 0.6609 0.3775 0.0436 0.031 Uiso 1 1 calc R . .
C20 C 0.8017(2) 0.43171(14) 0.1715(3) 0.0237(5) Uani 1 1 d . . .
H20 H 0.8278 0.3954 0.2521 0.028 Uiso 1 1 calc R . .
O1W O 0.78978(19) 0.93909(13) 0.5793(3) 0.0337(6) Uani 1 1 d D . .
H1A H 0.768(2) 0.8939(8) 0.567(3) 0.040 Uiso 1 1 d D . .
H1B H 0.772(3) 0.9583(16) 0.497(2) 0.040 Uiso 1 1 d D . .
O2W O 0.70025(18) 0.79123(13) 0.5427(2) 0.0424(5) Uani 1 1 d D . .
H2A H 0.6360(8) 0.787(2) 0.510(3) 0.051 Uiso 1 1 d D . .
H2B H 0.732(2) 0.7729(19) 0.6282(18) 0.051 Uiso 1 1 d D . .
O3W O 0.71761(17) 1.03030(12) 0.3188(2) 0.0359(5) Uani 1 1 d D . .
H3A H 0.740(3) 1.0319(15) 0.261(3) 0.043 Uiso 1 1 d D . .
H3B H 0.686(2) 1.0710(12) 0.313(3) 0.043 Uiso 1 1 d D . .
O4W O 0.63127(16) 1.17677(12) 0.2976(2) 0.0352(4) Uani 1 1 d D . .
H4A H 0.6800(15) 1.2065(15) 0.313(3) 0.042 Uiso 1 1 d D . .
H4B H 0.5807(15) 1.1841(17) 0.2130(18) 0.042 Uiso 1 1 d D . .


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
Cd1 O2 2.2680(16) 2_575 y
Cd1 N2 2.3137(19) . y
Cd1 O1 2.3260(17) . y
Cd1 N1 2.3300(19) . y
Cd1 N3 2.340(3) 3_556 y
Cd1 O1W 2.418(2) . y
N1 C1 1.339(3) . ?
N1 C6 1.353(3) . ?
N2 C8 1.331(3) . ?
N2 C12 1.343(3) . ?
N3 C18 1.342(4) . ?
N3 C19 1.346(4) . ?
N3 Cd1 2.340(3) 3_444 ?
O1 C7 1.247(3) . ?
O2 C7 1.259(3) . ?
O2 Cd1 2.2681(16) 2_574 ?
O3 C5 1.252(3) . ?
O4 C5 1.247(3) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C6 1.396(3) . ?
C4 C5 1.526(4) . ?
C6 C7 1.520(3) . ?
C8 C9 1.391(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.375(4) . ?
C10 C13 1.505(3) . ?
C11 C12 1.378(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.526(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.506(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.391(4) . ?
C16 C17 1.400(4) . ?
C17 C18 1.378(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.381(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O1W H1A 0.82(1) . ?
O1W H1B 0.82(1) . ?
O2W H2A 0.82(1) . ?
O2W H2B 0.83(1) . ?
O3W H3A 0.82(4) . ?
O3W H3B 0.81(1) . ?
O4W H4A 0.82(3) . ?
O4W H4B 0.82(1) . ?

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
O2 Cd1 N2 87.13(7) 2_575 . y
O2 Cd1 O1 171.56(6) 2_575 . y
N2 Cd1 O1 88.25(7) . . y
O2 Cd1 N1 111.97(7) 2_575 . y
N2 Cd1 N1 156.64(7) . . y
O1 Cd1 N1 71.03(7) . . y
O2 Cd1 N3 93.43(8) 2_575 3_556 y
N2 Cd1 N3 91.18(8) . 3_556 y
O1 Cd1 N3 93.72(8) . 3_556 y
N1 Cd1 N3 100.57(8) . 3_556 y
O2 Cd1 O1W 82.87(8) 2_575 . y
N2 Cd1 O1W 92.50(8) . . y
O1 Cd1 O1W 90.29(8) . . y
N1 Cd1 O1W 77.38(7) . . y
N3 Cd1 O1W 174.65(10) 3_556 . y
C1 N1 C6 119.2(2) . . ?
C1 N1 Cd1 124.34(16) . . ?
C6 N1 Cd1 116.38(15) . . ?
C8 N2 C12 117.4(2) . . ?
C8 N2 Cd1 123.42(16) . . ?
C12 N2 Cd1 119.18(17) . . ?
C18 N3 C19 117.0(3) . . ?
C18 N3 Cd1 125.5(2) . 3_444 ?
C19 N3 Cd1 117.17(19) . 3_444 ?
C7 O1 Cd1 117.89(14) . . ?
C7 O2 Cd1 117.60(15) . 2_574 ?
N1 C1 C2 122.6(2) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 118.4(2) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 120.4(2) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 117.4(2) . . ?
C6 C4 C5 125.2(2) . . ?
C3 C4 C5 117.4(2) . . ?
O4 C5 O3 126.6(3) . . ?
O4 C5 C4 117.1(2) . . ?
O3 C5 C4 116.0(3) . . ?
N1 C6 C4 122.0(2) . . ?
N1 C6 C7 114.92(19) . . ?
C4 C6 C7 123.0(2) . . ?
O1 C7 O2 125.0(2) . . ?
O1 C7 C6 119.0(2) . . ?
O2 C7 C6 115.9(2) . . ?
N2 C8 C9 123.0(2) . . ?
N2 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C11 C10 C9 116.7(2) . . ?
C11 C10 C13 121.7(2) . . ?
C9 C10 C13 121.5(2) . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 122.7(2) . . ?
N2 C12 H12 118.7 . . ?
C11 C12 H12 118.7 . . ?
C10 C13 C14 109.56(19) . . ?
C10 C13 H13A 109.8 . . ?
C14 C13 H13A 109.8 . . ?
C10 C13 H13B 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C13 C14 C15 114.4(2) . . ?
C13 C14 H14A 108.7 . . ?
C15 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C15 C14 H14B 108.7 . . ?
H14A C14 H14B 107.6 . . ?
C16 C15 C14 110.1(2) . . ?
C16 C15 H15A 109.6 . . ?
C14 C15 H15A 109.6 . . ?
C16 C15 H15B 109.6 . . ?
C14 C15 H15B 109.6 . . ?
H15A C15 H15B 108.2 . . ?
C20 C16 C17 116.9(2) . . ?
C20 C16 C15 121.4(2) . . ?
C17 C16 C15 121.6(2) . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
N3 C18 C17 123.1(2) . . ?
N3 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
N3 C19 C20 123.3(2) . . ?
N3 C19 H19 118.3 . . ?
C20 C19 H19 118.3 . . ?
C19 C20 C16 119.6(2) . . ?
C19 C20 H20 120.2 . . ?
C16 C20 H20 120.2 . . ?
Cd1 O1W H1A 115(2) . . ?
Cd1 O1W H1B 111(3) . . ?
H1A O1W H1B 108.7(16) . . ?
H2A O2W H2B 107.6(17) . . ?
H3A O3W H3B 109.5(17) . . ?
H4A O4W H4B 109.2(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C13 C14 C15 176.0(2) . . . . ?
C13 C14 C15 C16 177.1(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O2W 0.82(1) 1.96(1) 2.769(3) 172(3) .
O1W H1B O3W 0.82(1) 2.02(1) 2.820(3) 165(3) .
O2W H2A O4 0.82(1) 2.35(2) 3.131(3) 159(3) 3_445
O2W H2B O3 0.83(1) 2.05(1) 2.875(3) 175(3) 2_575
O3W H3A O1W 0.82(4) 2.41(4) 3.216(3) 169(2) 2_574
O3W H3B O4W 0.81(1) 1.94(1) 2.750(3) 170(3) .
O4W H4A O3 0.82(3) 1.93(3) 2.750(3) 173(3) .
O4W H4B O4 0.82(1) 1.95(1) 2.766(3) 172(3) 4_474

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.03
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.058

#End of the file


# Attachment 'compound2.cif'

data_w079b
_database_code_depnum_ccdc_archive 'CCDC 700259'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 N3 O6.50 Zn'
_chemical_formula_weight         473.78

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           Tetragonal
_symmetry_space_group_name_H-M   'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   12.5412(9)
_cell_length_b                   12.5412(9)
_cell_length_c                   27.227(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4282.2(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    185(2)
_cell_measurement_reflns_used    2520
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.44

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960
_exptl_absorpt_coefficient_mu    1.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'

_diffrn_ambient_temperature      185(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  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22153
_diffrn_reflns_av_R_equivalents  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0691
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3785
_reflns_number_gt                2763
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  SHELXTL

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1240P)²+1.0847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack (1983); 1541 Friedel pairs'
_refine_ls_abs_structure_Flack   0.33(4)
_refine_ls_number_reflns         3785
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1918
_refine_ls_wR_factor_gt          0.1739
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.76603(7) 0.22990(7) 0.03753(3) 0.0360(3) Uani 1 1 d . . .
N1 N 0.7096(5) 0.1600(5) 0.10493(19) 0.0335(14) Uani 1 1 d . . .
N2 N 0.7806(6) 0.0969(5) -0.0081(2) 0.0439(16) Uani 1 1 d . . .
N3 N 0.7888(5) -0.6452(5) -0.0140(2) 0.0405(16) Uani 1 1 d . . .
O1 O 0.6043(4) 0.2483(5) 0.03295(17) 0.0491(15) Uani 1 1 d . . .
O2 O 0.4508(5) 0.2368(7) 0.07115(18) 0.066(2) Uani 1 1 d . . .
O3 O 0.4145(4) 0.2520(5) 0.18518(18) 0.0479(15) Uani 1 1 d . . .
O4 O 0.3739(5) 0.0875(6) 0.1595(2) 0.0630(19) Uani 1 1 d . . .
C1 C 0.6032(6) 0.1733(6) 0.1117(3) 0.0349(18) Uani 1 1 d . . .
C2 C 0.5464(6) 0.2240(7) 0.0687(3) 0.0376(18) Uani 1 1 d . . .
C3 C 0.5531(6) 0.1444(6) 0.1558(2) 0.0341(18) Uani 1 1 d . . .
C4 C 0.4352(7) 0.1605(8) 0.1656(3) 0.044(2) Uani 1 1 d . . .
C5 C 0.6188(7) 0.0937(7) 0.1906(3) 0.045(2) Uani 1 1 d . . .
H5 H 0.5884 0.0698 0.2206 0.054 Uiso 1 1 calc R . .
C6 C 0.7231(8) 0.0781(7) 0.1826(3) 0.047(2) Uani 1 1 d . . .
H6 H 0.7664 0.0432 0.2063 0.056 Uiso 1 1 calc R . .
C7 C 0.7658(7) 0.1141(6) 0.1393(3) 0.0399(18) Uani 1 1 d . . .
H7 H 0.8401 0.1051 0.1340 0.048 Uiso 1 1 calc R . .
C8 C 0.8723(8) 0.0692(8) -0.0279(3) 0.053(2) Uani 1 1 d . . .
H8 H 0.9340 0.1096 -0.0200 0.064 Uiso 1 1 calc R . .
C9 C 0.8827(10) -0.0171(9) -0.0600(3) 0.070(3) Uani 1 1 d . . .
H9 H 0.9507 -0.0342 -0.0732 0.084 Uiso 1 1 calc R . .
C10 C 0.7982(10) -0.0756(8) -0.0722(3) 0.064(3) Uani 1 1 d . . .
C11 C 0.7024(9) -0.0485(8) -0.0500(3) 0.062(3) Uani 1 1 d . . .
H11 H 0.6406 -0.0899 -0.0566 0.074 Uiso 1 1 calc R . .
C12 C 0.6955(8) 0.0372(7) -0.0186(3) 0.050(2) Uani 1 1 d . . .
H12 H 0.6287 0.0542 -0.0041 0.061 Uiso 1 1 calc R . .
C13 C 0.8098(9) -0.1707(8) -0.1041(3) 0.064(3) Uani 1 1 d . . .
H13A H 0.7450 -0.1792 -0.1245 0.077 Uiso 1 1 calc R . .
H13B H 0.8713 -0.1606 -0.1264 0.077 Uiso 1 1 calc R . .
C14 C 0.8262(9) -0.2671(7) -0.0746(3) 0.067(3) Uani 1 1 d . . .
H14A H 0.7666 -0.2744 -0.0510 0.080 Uiso 1 1 calc R . .
H14B H 0.8929 -0.2596 -0.0555 0.080 Uiso 1 1 calc R . .
C15 C 0.8329(9) -0.3711(8) -0.1069(3) 0.060(2) Uani 1 1 d . . .
H15A H 0.7758 -0.3702 -0.1320 0.071 Uiso 1 1 calc R . .
H15B H 0.9025 -0.3736 -0.1240 0.071 Uiso 1 1 calc R . .
C16 C 0.8207(9) -0.4691(7) -0.0744(3) 0.049(2) Uani 1 1 d . . .
C17 C 0.7233(8) -0.4909(7) -0.0524(3) 0.054(2) Uani 1 1 d . . .
H17 H 0.6646 -0.4445 -0.0578 0.065 Uiso 1 1 calc R . .
C18 C 0.7106(7) -0.5797(7) -0.0227(3) 0.047(2) Uani 1 1 d . . .
H18 H 0.6430 -0.5931 -0.0082 0.056 Uiso 1 1 calc R . .
C19 C 0.8829(6) -0.6281(6) -0.0358(3) 0.0396(18) Uani 1 1 d . . .
H19 H 0.9388 -0.6776 -0.0300 0.048 Uiso 1 1 calc R . .
C20 C 0.9032(7) -0.5419(7) -0.0663(3) 0.042(2) Uani 1 1 d . . .
H20 H 0.9710 -0.5326 -0.0812 0.050 Uiso 1 1 calc R . .
O1W O 0.7517(7) -0.6389(7) 0.2109(3) 0.071(3) Uani 0.75 1 d P . .
H1A H 0.8008 -0.6830 0.2089 0.086 Uiso 0.75 1 d P . .
O2W O 0.6708(9) -0.5080(12) 0.1056(5) 0.091(5) Uani 0.55 1 d P . .
H2A H 0.7220 -0.4777 0.0932 0.109 Uiso 0.55 1 d P . .
H2B H 0.6228 -0.5134 0.0851 0.109 Uiso 0.55 1 d P . .
O3W O 0.4873(7) -0.5330(6) 0.0512(4) 0.073(3) Uani 0.75 1 d P . .
H3A H 0.5021 -0.6013 0.0449 0.087 Uiso 0.75 1 d P . .
O4W O 0.5744(13) -0.5957(13) 0.1729(6) 0.077(5) Uani 0.45 1 d P . .


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 2.018(5) 6 ?
Zn1 O1 2.046(5) . ?
Zn1 N2 2.088(6) . ?
Zn1 N3 2.122(6) 1_565 ?
Zn1 N1 2.154(6) . ?
N1 C7 1.305(9) . ?
N1 C1 1.356(10) . ?
N2 C8 1.316(11) . ?
N2 C12 1.335(11) . ?
N3 C18 1.301(10) . ?
N3 C19 1.338(10) . ?
N3 Zn1 2.122(6) 1_545 ?
O1 C2 1.253(9) . ?
O2 C2 1.211(9) . ?
O3 C4 1.292(11) . ?
O3 Zn1 2.018(5) 6_455 ?
O4 C4 1.207(11) . ?
C1 C3 1.403(10) . ?
C1 C2 1.510(11) . ?
C3 C5 1.409(11) . ?
C3 C4 1.516(11) . ?
C5 C6 1.341(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.372(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.398(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.331(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(15) . ?
C10 C13 1.482(13) . ?
C11 C12 1.377(13) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.467(13) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.574(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.521(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.387(13) . ?
C16 C20 1.397(13) . ?
C17 C18 1.386(12) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.387(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
O1W H1A 0.8292 . ?
O2W H2A 0.8184 . ?
O2W H2B 0.8234 . ?
O3W H3A 0.8928 . ?

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 157.7(2) 6 . ?
O3 Zn1 N2 103.2(3) 6 . ?
O1 Zn1 N2 98.1(3) . . ?
O3 Zn1 N3 92.1(2) 6 1_565 ?
O1 Zn1 N3 90.6(2) . 1_565 ?
N2 Zn1 N3 100.7(2) . 1_565 ?
O3 Zn1 N1 92.0(2) 6 . ?
O1 Zn1 N1 76.8(2) . . ?
N2 Zn1 N1 102.1(2) . . ?
N3 Zn1 N1 155.3(2) 1_565 . ?
C7 N1 C1 119.3(6) . . ?
C7 N1 Zn1 127.8(5) . . ?
C1 N1 Zn1 112.9(5) . . ?
C8 N2 C12 117.6(8) . . ?
C8 N2 Zn1 122.1(6) . . ?
C12 N2 Zn1 120.4(6) . . ?
C18 N3 C19 118.8(7) . . ?
C18 N3 Zn1 119.0(5) . 1_545 ?
C19 N3 Zn1 122.0(5) . 1_545 ?
C2 O1 Zn1 120.0(5) . . ?
C4 O3 Zn1 115.9(5) . 6_455 ?
N1 C1 C3 121.7(7) . . ?
N1 C1 C2 114.3(6) . . ?
C3 C1 C2 124.0(7) . . ?
O2 C2 O1 125.7(7) . . ?
O2 C2 C1 118.8(7) . . ?
O1 C2 C1 115.5(6) . . ?
C1 C3 C5 115.5(7) . . ?
C1 C3 C4 123.7(7) . . ?
C5 C3 C4 120.8(6) . . ?
O4 C4 O3 127.0(8) . . ?
O4 C4 C3 119.8(8) . . ?
O3 C4 C3 112.8(8) . . ?
C6 C5 C3 121.8(7) . . ?
C6 C5 H5 119.1 . . ?
C3 C5 H5 119.1 . . ?
C5 C6 C7 118.2(8) . . ?
C5 C6 H6 120.9 . . ?
C7 C6 H6 120.9 . . ?
N1 C7 C6 123.4(8) . . ?
N1 C7 H7 118.3 . . ?
C6 C7 H7 118.3 . . ?
N2 C8 C9 122.8(10) . . ?
N2 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 120.6(11) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 116.5(9) . . ?
C9 C10 C13 120.8(11) . . ?
C11 C10 C13 122.5(11) . . ?
C12 C11 C10 121.1(9) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
N2 C12 C11 121.4(9) . . ?
N2 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C10 110.9(7) . . ?
C14 C13 H13A 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 C15 112.6(7) . . ?
C13 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 109.8(7) . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C20 117.0(8) . . ?
C17 C16 C15 119.9(9) . . ?
C20 C16 C15 123.0(9) . . ?
C16 C17 C18 120.8(8) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N3 C18 C17 121.8(8) . . ?
N3 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N3 C19 C20 123.5(7) . . ?
N3 C19 H19 118.2 . . ?
C20 C19 H19 118.2 . . ?
C19 C20 C16 118.0(8) . . ?
C19 C20 H20 121.0 . . ?
C16 C20 H20 121.0 . . ?
H2A O2W H2B 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C13 C14 C15 177.0(10) . . . . ?
C13 C14 C15 C16 -165.3(9) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1A O2 0.83 2.16 2.917(11) 152 6_545
O2W H2A O4 0.82 2.35 2.766(12) 112 6_545
O2W H2B O3W 0.82 1.95 2.756(16) 166 .
O3W H3A O1 0.89 2.30 3.149(10) 158 1_545
O3W H3A O2 0.89 2.25 2.973(11) 138 1_545

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.032
_refine_diff_density_min         -0.351
_refine_diff_density_rms         0.106

#End of the file


