# 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

_publ_contact_author_name        'Hongbin Du'
_publ_contact_author_email       HBDU@NJU.EDU.CN

_publ_section_title              
;
A 4-connected 3D porous coordination polymer with a
6284 topology built on tetrahedral quadridentate and bidentate linkers
;
loop_
_publ_author_name
'Hongbin Du.'
'Yi-Zhi Li.'
'Shi-Bin Ren.'
'Xiao-Zeng You.'
'Jun Zhang.'
;
Le Zhou
;
'You-Long Zhu.'

data_290606a_0m
_database_code_depnum_ccdc_archive 'CCDC 751821'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C41 H32 N4 O12 Zn2, 2(H0.80 O0.40), 1.2(H2 O) '
_chemical_formula_sum            'C41 H36 N4 O14 Zn2'
_chemical_formula_weight         939.56

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   'C2/c '
_symmetry_space_group_name_Hall  '-C 2yc'

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'
'-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                   9.3402(10)
_cell_length_b                   25.842(3)
_cell_length_c                   20.090(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4310(10)
_cell_angle_gamma                90.00
_cell_volume                     4752.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    4066
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.94

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    1.073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7532
_exptl_absorpt_correction_T_max  0.7982
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      291(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 Aepex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12801
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4670
_reflns_number_gt                3852
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SHELXTL(Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT(Bruker, 2000)'
_computing_structure_solution    'SHELXTL(Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.9992P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4670
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.1059
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.136
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9782(3) 1.04271(13) 0.58022(18) 0.0456(8) Uani 1 1 d . . .
H1A H 1.0455 1.0645 0.5660 0.055 Uiso 1 1 calc R . .
C2 C 1.0290(4) 0.99984(13) 0.6170(2) 0.0526(9) Uani 1 1 d . . .
H2A H 1.1287 0.9931 0.6281 0.063 Uiso 1 1 calc R . .
C3 C 0.9308(3) 0.96671(10) 0.63738(14) 0.0314(6) Uani 1 1 d . . .
C4 C 0.7814(3) 0.97763(10) 0.61916(15) 0.0347(6) Uani 1 1 d . . .
H4A H 0.7121 0.9554 0.6310 0.042 Uiso 1 1 calc R . .
C5 C 0.7405(3) 1.02239(11) 0.58311(15) 0.0353(6) Uani 1 1 d . . .
H5A H 0.6416 1.0304 0.5717 0.042 Uiso 1 1 calc R . .
C6 C 0.8963(3) 0.88941(10) 0.69996(15) 0.0336(6) Uani 1 1 d . . .
H6A H 0.8412 0.8689 0.6632 0.040 Uiso 1 1 calc R . .
H6B H 0.8282 0.9072 0.7228 0.040 Uiso 1 1 calc R . .
C7 C 1.0000 0.85504(13) 0.7500 0.0271(8) Uani 1 2 d S . .
C8 C 1.0933(3) 0.82177(10) 0.71339(14) 0.0311(6) Uani 1 1 d . . .
H8A H 1.1313 0.8423 0.6804 0.037 Uiso 1 1 calc R . .
H8B H 1.1750 0.8075 0.7456 0.037 Uiso 1 1 calc R . .
C9 C 1.2419(4) 0.71910(12) 0.58093(18) 0.0468(8) Uani 1 1 d . . .
H9A H 1.3237 0.7269 0.5629 0.056 Uiso 1 1 calc R . .
C10 C 1.1881(3) 0.75694(11) 0.61739(17) 0.0423(7) Uani 1 1 d . . .
H10A H 1.2335 0.7891 0.6241 0.051 Uiso 1 1 calc R . .
C11 C 1.0683(3) 0.74668(10) 0.64327(14) 0.0302(6) Uani 1 1 d . . .
C12 C 1.0030(4) 0.69813(12) 0.63178(19) 0.0477(8) Uani 1 1 d . . .
H12A H 0.9207 0.6902 0.6494 0.057 Uiso 1 1 calc R . .
C13 C 1.0595(3) 0.66285(12) 0.59520(17) 0.0415(7) Uani 1 1 d . . .
H13A H 1.0125 0.6311 0.5868 0.050 Uiso 1 1 calc R . .
C14 C 1.0718(3) 1.15765(10) 0.49590(14) 0.0313(6) Uani 1 1 d . . .
C15 C 1.2810(3) 1.20660(11) 0.46414(16) 0.0387(7) Uani 1 1 d . . .
H15 H 1.3023 1.1778 0.4401 0.046 Uiso 1 1 calc R . .
C16 C 1.1644(3) 1.20559(11) 0.49869(14) 0.0327(6) Uani 1 1 d . . .
C17 C 1.1363(3) 1.24893(10) 0.53350(14) 0.0342(6) Uani 1 1 d . . .
H17 H 1.0588 1.2483 0.5563 0.041 Uiso 1 1 calc R . .
C18 C 0.6181(3) 1.08504(12) 0.39447(15) 0.0358(6) Uani 1 1 d . . .
C19 C 0.5287(3) 1.13248(11) 0.28447(15) 0.0363(6) Uani 1 1 d . . .
H19 H 0.5497 1.1637 0.3074 0.044 Uiso 1 1 calc R . .
C20 C 0.5551(3) 1.08587(11) 0.31961(14) 0.0329(6) Uani 1 1 d . . .
C21 C 0.5257(4) 1.03846(12) 0.28530(15) 0.0428(7) Uani 1 1 d . . .
H21 H 0.5402 1.0074 0.3091 0.051 Uiso 1 1 calc R . .
N1 N 0.8364(3) 1.05514(8) 0.56355(12) 0.0300(5) Uani 1 1 d . . .
N2 N 1.1831(3) 0.67125(8) 0.56959(12) 0.0324(5) Uani 1 1 d . . .
O1 O 0.9884(2) 0.92589(8) 0.67445(11) 0.0389(5) Uani 1 1 d . . .
O2 O 1.0028(2) 0.78097(7) 0.68004(10) 0.0357(5) Uani 1 1 d . . .
O3 O 0.9574(2) 1.16308(7) 0.52036(11) 0.0379(5) Uani 1 1 d . . .
O4 O 1.1091(2) 1.11706(8) 0.47176(11) 0.0408(5) Uani 1 1 d . . .
O5 O 0.6765(2) 1.12623(8) 0.41963(11) 0.0414(5) Uani 1 1 d . . .
O6 O 0.6079(4) 1.04572(11) 0.42832(14) 0.0762(9) Uani 1 1 d . . .
O7 O 0.0838(8) 0.2476(2) 0.7140(4) 0.0469(18) Uani 0.30 1 d P . .
H7C H -0.0023 0.2451 0.6905 0.070 Uiso 0.30 1 d PR . .
H7E H 0.0820 0.2426 0.7556 0.070 Uiso 0.30 1 d PR . .
O8 O 1.0000 0.16345(15) 0.7500 0.0486(10) Uani 0.80 2 d SP . .
H8F H 1.0290 0.1924 0.7377 0.058 Uiso 0.40 1 d PR . .
H8C H 0.9623 0.1459 0.7151 0.073 Uiso 0.40 1 d PR . .
O9 O 0.6904(9) 0.8960(3) 0.2800(4) 0.052(2) Uani 0.30 1 d P . .
H9B H 0.6691 0.8937 0.2369 0.078 Uiso 0.30 1 d PR . .
H9D H 0.7819 0.9004 0.2927 0.078 Uiso 0.30 1 d PR . .
Zn1 Zn 0.78048(3) 1.121706(11) 0.513602(15) 0.02871(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0352(16) 0.0423(17) 0.062(2) 0.0251(15) 0.0157(15) 0.0030(13)
C2 0.0336(16) 0.0440(18) 0.082(3) 0.0321(18) 0.0155(16) 0.0067(13)
C3 0.0350(14) 0.0279(13) 0.0320(14) 0.0060(11) 0.0080(11) 0.0029(11)
C4 0.0323(14) 0.0266(13) 0.0446(16) 0.0114(12) 0.0058(12) -0.0080(11)
C5 0.0254(13) 0.0339(14) 0.0447(17) 0.0079(12) 0.0025(11) -0.0018(11)
C6 0.0337(14) 0.0270(14) 0.0381(16) 0.0128(11) 0.0026(12) -0.0028(11)
C7 0.0318(18) 0.0177(16) 0.0310(19) 0.000 0.0041(15) 0.000
C8 0.0397(15) 0.0213(12) 0.0357(14) -0.0027(11) 0.0159(12) -0.0044(11)
C9 0.0520(19) 0.0296(15) 0.066(2) -0.0161(14) 0.0291(17) -0.0150(14)
C10 0.0431(17) 0.0297(15) 0.058(2) -0.0130(14) 0.0202(15) -0.0131(13)
C11 0.0267(13) 0.0287(13) 0.0336(14) -0.0049(11) 0.0020(10) 0.0008(10)
C12 0.0472(18) 0.0388(17) 0.063(2) -0.0172(15) 0.0262(16) -0.0081(14)
C13 0.0379(16) 0.0308(15) 0.057(2) -0.0109(13) 0.0128(14) -0.0112(12)
C14 0.0363(15) 0.0277(13) 0.0295(14) -0.0033(10) 0.0056(11) -0.0073(11)
C15 0.0470(17) 0.0274(14) 0.0435(17) -0.0066(12) 0.0133(13) -0.0089(12)
C16 0.0393(15) 0.0311(14) 0.0281(13) 0.0055(11) 0.0078(11) -0.0046(11)
C17 0.0382(15) 0.0327(15) 0.0320(14) -0.0027(11) 0.0071(11) -0.0082(12)
C18 0.0288(14) 0.0391(15) 0.0373(16) 0.0031(13) 0.0014(11) -0.0002(11)
C19 0.0392(15) 0.0317(14) 0.0361(15) 0.0021(12) 0.0030(12) -0.0020(12)
C20 0.0301(14) 0.0372(15) 0.0306(14) -0.0007(11) 0.0038(11) -0.0027(11)
C21 0.0517(19) 0.0377(15) 0.0341(16) 0.0034(13) -0.0037(13) 0.0022(14)
N1 0.0348(12) 0.0201(10) 0.0349(12) 0.0041(9) 0.0061(10) -0.0051(9)
N2 0.0389(13) 0.0201(10) 0.0380(13) -0.0023(9) 0.0072(10) -0.0042(9)
O1 0.0351(11) 0.0319(10) 0.0496(13) 0.0218(9) 0.0079(9) 0.0016(8)
O2 0.0364(10) 0.0285(10) 0.0438(11) -0.0174(9) 0.0117(9) -0.0061(8)
O3 0.0382(11) 0.0299(10) 0.0482(13) -0.0055(9) 0.0149(9) -0.0118(8)
O4 0.0402(11) 0.0336(11) 0.0511(13) -0.0166(9) 0.0149(9) -0.0166(9)
O5 0.0475(12) 0.0414(12) 0.0298(10) 0.0025(9) -0.0060(9) -0.0053(9)
O6 0.108(2) 0.0639(17) 0.0457(15) 0.0267(13) -0.0124(15) -0.0299(16)
O7 0.049(4) 0.029(4) 0.056(5) -0.007(3) -0.005(3) 0.005(3)
O8 0.059(3) 0.041(2) 0.045(2) 0.000 0.0084(19) 0.000
O9 0.063(5) 0.030(4) 0.057(5) -0.009(3) -0.004(4) 0.007(3)
Zn1 0.03511(19) 0.02398(17) 0.02710(17) -0.00009(12) 0.00634(12) -0.00523(12)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(4) . ?
C1 C2 1.364(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.375(4) . ?
C2 H2A 0.9300 . ?
C3 O1 1.341(3) . ?
C3 C4 1.400(4) . ?
C4 C5 1.378(4) . ?
C4 H4A 0.9300 . ?
C5 N1 1.346(3) . ?
C5 H5A 0.9300 . ?
C6 O1 1.438(3) . ?
C6 C7 1.534(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.514(3) . ?
C7 C8 1.514(3) 2_756 ?
C7 C6 1.534(3) 2_756 ?
C8 O2 1.432(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N2 1.354(4) . ?
C9 C10 1.375(4) . ?
C9 H9A 0.9300 . ?
C10 C11 1.350(4) . ?
C10 H10A 0.9300 . ?
C11 O2 1.373(3) . ?
C11 C12 1.394(4) . ?
C12 C13 1.343(4) . ?
C12 H12A 0.9300 . ?
C13 N2 1.371(4) . ?
C13 H13A 0.9300 . ?
C14 O4 1.234(3) . ?
C14 O3 1.269(3) . ?
C14 C16 1.506(4) . ?
C15 C17 1.380(4) 7_776 ?
C15 C16 1.403(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(4) . ?
C17 C15 1.380(4) 7_776 ?
C17 H17 0.9300 . ?
C18 O6 1.237(4) . ?
C18 O5 1.256(4) . ?
C18 C20 1.503(4) . ?
C19 C19 1.382(6) 2_655 ?
C19 C20 1.393(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(4) . ?
C21 C21 1.404(6) 2_655 ?
C21 H21 0.9300 . ?
N1 Zn1 2.008(2) . ?
N2 Zn1 2.034(2) 3_545 ?
O3 Zn1 1.9505(19) . ?
O5 Zn1 1.948(2) . ?
O7 H7C 0.8500 . ?
O7 H7E 0.8501 . ?
O8 H8F 0.8500 . ?
O8 H8C 0.8501 . ?
O9 H9B 0.8500 . ?
O9 H9D 0.8500 . ?
Zn1 N2 2.034(2) 3_455 ?

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
N1 C1 C2 123.5(3) . . ?
N1 C1 H1A 118.3 . . ?
C2 C1 H1A 118.3 . . ?
C1 C2 C3 119.1(3) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 H2A 120.5 . . ?
O1 C3 C2 116.0(3) . . ?
O1 C3 C4 125.0(2) . . ?
C2 C3 C4 119.1(3) . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 H4A 121.1 . . ?
C3 C4 H4A 121.1 . . ?
N1 C5 C4 123.3(3) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
O1 C6 C7 105.6(2) . . ?
O1 C6 H6A 110.6 . . ?
C7 C6 H6A 110.6 . . ?
O1 C6 H6B 110.6 . . ?
C7 C6 H6B 110.6 . . ?
H6A C6 H6B 108.8 . . ?
C8 C7 C8 110.8(3) . 2_756 ?
C8 C7 C6 107.31(15) . 2_756 ?
C8 C7 C6 111.10(16) 2_756 2_756 ?
C8 C7 C6 111.10(16) . . ?
C8 C7 C6 107.31(15) 2_756 . ?
C6 C7 C6 109.2(3) 2_756 . ?
O2 C8 C7 107.6(2) . . ?
O2 C8 H8A 110.2 . . ?
C7 C8 H8A 110.2 . . ?
O2 C8 H8B 110.2 . . ?
C7 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
N2 C9 C10 124.1(3) . . ?
N2 C9 H9A 118.0 . . ?
C10 C9 H9A 118.0 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 H10A 120.5 . . ?
C9 C10 H10A 120.5 . . ?
C10 C11 O2 124.9(2) . . ?
C10 C11 C12 118.8(3) . . ?
O2 C11 C12 116.3(3) . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12A 120.2 . . ?
C11 C12 H12A 120.2 . . ?
C12 C13 N2 123.3(3) . . ?
C12 C13 H13A 118.3 . . ?
N2 C13 H13A 118.3 . . ?
O4 C14 O3 124.8(2) . . ?
O4 C14 C16 120.6(3) . . ?
O3 C14 C16 114.6(2) . . ?
C17 C15 C16 118.9(3) 7_776 . ?
C17 C15 H15 120.6 7_776 . ?
C16 C15 H15 120.6 . . ?
C17 C16 C15 118.8(3) . . ?
C17 C16 C14 121.6(3) . . ?
C15 C16 C14 119.6(3) . . ?
C16 C17 C15 122.3(3) . 7_776 ?
C16 C17 H17 118.8 . . ?
C15 C17 H17 118.8 7_776 . ?
O6 C18 O5 123.3(3) . . ?
O6 C18 C20 120.3(3) . . ?
O5 C18 C20 116.3(3) . . ?
C19 C19 C20 120.14(17) 2_655 . ?
C19 C19 H19 119.9 2_655 . ?
C20 C19 H19 119.9 . . ?
C19 C20 C21 120.5(3) . . ?
C19 C20 C18 121.0(3) . . ?
C21 C20 C18 118.5(3) . . ?
C21 C21 C20 119.31(17) 2_655 . ?
C21 C21 H21 120.3 2_655 . ?
C20 C21 H21 120.3 . . ?
C1 N1 C5 117.3(2) . . ?
C1 N1 Zn1 118.48(19) . . ?
C5 N1 Zn1 124.21(19) . . ?
C9 N2 C13 115.1(2) . . ?
C9 N2 Zn1 117.2(2) . 3_545 ?
C13 N2 Zn1 127.57(18) . 3_545 ?
C3 O1 C6 120.8(2) . . ?
C11 O2 C8 116.3(2) . . ?
C14 O3 Zn1 132.77(18) . . ?
C18 O5 Zn1 115.64(19) . . ?
H7C O7 H7E 109.5 . . ?
H8F O8 H8C 109.5 . . ?
H9B O9 H9D 109.5 . . ?
O5 Zn1 O3 106.71(9) . . ?
O5 Zn1 N1 124.48(9) . . ?
O3 Zn1 N1 107.58(9) . . ?
O5 Zn1 N2 107.85(10) . 3_455 ?
O3 Zn1 N2 94.70(9) . 3_455 ?
N1 Zn1 N2 111.31(10) . 3_455 ?

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
N1 C1 C2 C3 1.2(6) . . . . ?
C1 C2 C3 O1 -178.7(3) . . . . ?
C1 C2 C3 C4 0.7(5) . . . . ?
O1 C3 C4 C5 177.4(3) . . . . ?
C2 C3 C4 C5 -2.0(5) . . . . ?
C3 C4 C5 N1 1.5(5) . . . . ?
O1 C6 C7 C8 -67.8(3) . . . . ?
O1 C6 C7 C8 171.0(2) . . . 2_756 ?
O1 C6 C7 C6 50.42(15) . . . 2_756 ?
C8 C7 C8 O2 43.97(14) 2_756 . . . ?
C6 C7 C8 O2 165.4(2) 2_756 . . . ?
C6 C7 C8 O2 -75.2(3) . . . . ?
N2 C9 C10 C11 -0.8(6) . . . . ?
C9 C10 C11 O2 -179.5(3) . . . . ?
C9 C10 C11 C12 -0.3(5) . . . . ?
C10 C11 C12 C13 -0.3(5) . . . . ?
O2 C11 C12 C13 178.9(3) . . . . ?
C11 C12 C13 N2 2.1(6) . . . . ?
C17 C15 C16 C17 0.2(5) 7_776 . . . ?
C17 C15 C16 C14 179.2(3) 7_776 . . . ?
O4 C14 C16 C17 -170.9(3) . . . . ?
O3 C14 C16 C17 8.6(4) . . . . ?
O4 C14 C16 C15 10.1(4) . . . . ?
O3 C14 C16 C15 -170.4(3) . . . . ?
C15 C16 C17 C15 -0.2(5) . . . 7_776 ?
C14 C16 C17 C15 -179.2(3) . . . 7_776 ?
C19 C19 C20 C21 0.9(5) 2_655 . . . ?
C19 C19 C20 C18 179.7(3) 2_655 . . . ?
O6 C18 C20 C19 162.0(3) . . . . ?
O5 C18 C20 C19 -16.2(4) . . . . ?
O6 C18 C20 C21 -19.2(5) . . . . ?
O5 C18 C20 C21 162.6(3) . . . . ?
C19 C20 C21 C21 2.2(6) . . . 2_655 ?
C18 C20 C21 C21 -176.6(4) . . . 2_655 ?
C2 C1 N1 C5 -1.7(5) . . . . ?
C2 C1 N1 Zn1 176.7(3) . . . . ?
C4 C5 N1 C1 0.3(5) . . . . ?
C4 C5 N1 Zn1 -178.0(2) . . . . ?
C10 C9 N2 C13 2.4(5) . . . . ?
C10 C9 N2 Zn1 179.6(3) . . . 3_545 ?
C12 C13 N2 C9 -3.1(5) . . . . ?
C12 C13 N2 Zn1 -179.9(3) . . . 3_545 ?
C2 C3 O1 C6 178.4(3) . . . . ?
C4 C3 O1 C6 -1.0(4) . . . . ?
C7 C6 O1 C3 -169.6(2) . . . . ?
C10 C11 O2 C8 -23.4(4) . . . . ?
C12 C11 O2 C8 157.4(3) . . . . ?
C7 C8 O2 C11 179.4(2) . . . . ?
O4 C14 O3 Zn1 -15.9(5) . . . . ?
C16 C14 O3 Zn1 164.67(19) . . . . ?
O6 C18 O5 Zn1 9.8(4) . . . . ?
C20 C18 O5 Zn1 -171.98(19) . . . . ?
C18 O5 Zn1 O3 140.1(2) . . . . ?
C18 O5 Zn1 N1 14.1(3) . . . . ?
C18 O5 Zn1 N2 -119.1(2) . . . 3_455 ?
C14 O3 Zn1 O5 -67.6(3) . . . . ?
C14 O3 Zn1 N1 68.0(3) . . . . ?
C14 O3 Zn1 N2 -177.9(3) . . . 3_455 ?
C1 N1 Zn1 O5 111.5(2) . . . . ?
C5 N1 Zn1 O5 -70.2(3) . . . . ?
C1 N1 Zn1 O3 -14.2(3) . . . . ?
C5 N1 Zn1 O3 164.1(2) . . . . ?
C1 N1 Zn1 N2 -116.7(2) . . . 3_455 ?
C5 N1 Zn1 N2 61.6(2) . . . 3_455 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.065