# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y
_database_code_depnum_ccdc_archive 'CCDC 1063673'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C98 H79 N5 O28 Zn6'
_chemical_formula_weight         2166.88

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           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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                   19.953(7)
_cell_length_b                   9.495(4)
_cell_length_c                   25.805(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.915(12)
_cell_angle_gamma                90.00
_cell_volume                     4886(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    934
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      20.79

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2212
_exptl_absorpt_coefficient_mu    1.529
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8006
_diffrn_reflns_av_R_equivalents  0.0621
_diffrn_reflns_av_sigmaI/netI    0.1128
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         26.44
_reflns_number_total             4843
_reflns_number_gt                2843
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1673P)²+16.0850P] 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_number_reflns         4843
_refine_ls_number_parameters     320
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.1493
_refine_ls_R_factor_gt           0.0917
_refine_ls_wR_factor_ref         0.2937
_refine_ls_wR_factor_gt          0.2528
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.08473(3) 0.45196(6) 0.47275(2) 0.03169(15) Uani 1 1 d . . .
Zn2 Zn -0.2500 -0.2500 0.5000 0.0401(2) Uani 1 2 d S . .
O1 O -0.01237(18) 0.4274(3) 0.44848(14) 0.0360(10) Uani 1 1 d . . .
O2 O 0.3816(2) -0.0440(5) 0.09849(14) 0.0522(12) Uani 1 1 d . . .
O3 O -0.07883(18) -0.2976(4) 0.47769(13) 0.0361(9) Uani 1 1 d . . .
O4 O -0.09518(18) 0.3574(4) 0.49685(14) 0.0394(10) Uani 1 1 d . . .
O5 O -0.15638(19) -0.1469(4) 0.49971(16) 0.0540(11) Uani 1 1 d . . .
O6 O -0.2762(2) -0.1167(4) 0.56164(16) 0.0539(12) Uani 1 1 d . . .
O7 O 0.2927(2) -0.0883(5) 0.04968(14) 0.0566(13) Uani 1 1 d . . .
N1 N -0.2787(2) 0.1001(4) 0.5949(2) 0.0843(19) Uani 1 1 d DU . .
C1 C -0.0791(2) 0.0776(5) 0.46773(18) 0.0257(12) Uani 1 1 d . . .
H1 H -0.1126 0.0976 0.4908 0.031 Uiso 1 1 calc R . .
C2 C -0.0662(2) -0.0603(5) 0.45401(17) 0.0254(11) Uani 1 1 d . . .
C3 C -0.0187(2) -0.0905(5) 0.41852(19) 0.0319(13) Uani 1 1 d . . .
H3 H -0.0105 -0.1838 0.4097 0.038 Uiso 1 1 calc R . .
C4 C 0.0181(3) 0.0182(5) 0.39525(19) 0.0296(13) Uani 1 1 d . . .
C5 C 0.0041(2) 0.1573(5) 0.41155(17) 0.0292(12) Uani 1 1 d . . .
H5 H 0.0275 0.2318 0.3973 0.035 Uiso 1 1 calc R . .
C6 C -0.0422(2) 0.1850(5) 0.44719(18) 0.0278(12) Uani 1 1 d . . .
C7 C 0.0683(3) -0.0096(5) 0.3560(2) 0.0338(13) Uani 1 1 d . . .
C8 C 0.0604(3) -0.1183(6) 0.3203(2) 0.0470(16) Uani 1 1 d . . .
H8 H 0.0252 -0.1814 0.3236 0.056 Uiso 1 1 calc R . .
C9 C 0.1035(3) -0.1353(6) 0.2800(2) 0.0493(16) Uani 1 1 d . . .
H9 H 0.0964 -0.2089 0.2567 0.059 Uiso 1 1 calc R . .
C10 C 0.1571(3) -0.0450(6) 0.2737(2) 0.0398(15) Uani 1 1 d . . .
C11 C 0.1660(3) 0.0633(6) 0.3106(2) 0.0461(16) Uani 1 1 d . . .
H11 H 0.2019 0.1250 0.3078 0.055 Uiso 1 1 calc R . .
C12 C 0.1231(3) 0.0797(6) 0.3504(2) 0.0409(15) Uani 1 1 d . . .
H12 H 0.1307 0.1518 0.3743 0.049 Uiso 1 1 calc R . .
C13 C 0.1997(3) -0.0534(6) 0.2286(2) 0.0412(15) Uani 1 1 d . . .
C14 C 0.1733(3) -0.1014(8) 0.1815(2) 0.0564(19) Uani 1 1 d . . .
H14 H 0.1291 -0.1321 0.1788 0.068 Uiso 1 1 calc R . .
C15 C 0.2129(3) -0.1034(8) 0.1386(2) 0.0546(19) Uani 1 1 d . . .
H15 H 0.1938 -0.1315 0.1069 0.066 Uiso 1 1 calc R . .
C16 C 0.2796(3) -0.0654(6) 0.1409(2) 0.0365(14) Uani 1 1 d . . .
C17 C 0.3053(3) -0.0176(7) 0.1875(2) 0.0494(18) Uani 1 1 d . . .
H17 H 0.3499 0.0112 0.1902 0.059 Uiso 1 1 calc R . .
C18 C 0.2662(3) -0.0115(8) 0.2305(2) 0.0514(18) Uani 1 1 d . . .
H18 H 0.2850 0.0218 0.2616 0.062 Uiso 1 1 calc R . .
C19 C -0.1055(2) -0.1782(5) 0.47917(18) 0.0286(12) Uani 1 1 d . . .
C20 C -0.0510(2) 0.3340(5) 0.46505(18) 0.0287(12) Uani 1 1 d . . .
C21 C 0.3197(3) -0.0673(5) 0.0939(2) 0.0400(15) Uani 1 1 d . . .
C22 C -0.2516(6) 0.2306(7) 0.5903(6) 0.170(4) Uani 1 1 d DU . .
H22A H -0.2106 0.2243 0.5719 0.255 Uiso 1 1 calc R . .
H22B H -0.2423 0.2692 0.6242 0.255 Uiso 1 1 calc R . .
H22C H -0.2826 0.2906 0.5716 0.255 Uiso 1 1 calc R . .
C23 C -0.3302(4) 0.0635(13) 0.6250(3) 0.147(3) Uani 1 1 d DU . .
H23A H -0.3700 0.1129 0.6136 0.220 Uiso 1 1 calc R . .
H23B H -0.3194 0.0879 0.6604 0.220 Uiso 1 1 calc R . .
H23C H -0.3378 -0.0361 0.6225 0.220 Uiso 1 1 calc R . .
C24 C -0.2562(4) 0.0080(8) 0.5595(3) 0.092(3) Uani 1 1 d DU . .
H24 H -0.2268 0.0365 0.5343 0.110 Uiso 1 1 calc R . .
N2 N 0.0000 0.3914(10) 0.2500 0.064(4) Uani 0.50 2 d SPDU . .
H2N H 0.0000 0.2941 0.2500 0.076 Uiso 0.50 2 d SPR . .
C25 C 0.0157(8) 0.4708(12) 0.2112(4) 0.096(4) Uani 0.50 1 d PDU . .
H25A H 0.0263 0.5648 0.2235 0.143 Uiso 0.50 1 d PR . .
H25B H -0.0216 0.4771 0.1865 0.143 Uiso 0.50 1 d PR . .
H25C H 0.0537 0.4324 0.1948 0.143 Uiso 0.50 1 d PR . .


_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 1.951(3) 5_556 ?
Zn1 O2 1.979(4) 4 ?
Zn1 O4 1.981(4) 5_566 ?
Zn1 O1 2.030(4) . ?
Zn2 O5 2.109(4) . ?
Zn2 O5 2.109(4) 7_446 ?
Zn2 O6 2.112(4) . ?
Zn2 O6 2.112(4) 7_446 ?
Zn2 O7 2.157(4) 8_446 ?
Zn2 O7 2.157(4) 2 ?
O1 C20 1.258(6) . ?
O2 C21 1.256(7) . ?
O2 Zn1 1.979(4) 4_545 ?
O3 C19 1.253(6) . ?
O3 Zn1 1.951(3) 5_556 ?
O4 C20 1.245(6) . ?
O4 Zn1 1.981(4) 5_566 ?
O5 C19 1.199(6) . ?
O6 C24 1.252(9) . ?
O7 C21 1.261(7) . ?
O7 Zn2 2.157(4) 2 ?
N1 C24 1.352(7) . ?
N1 C22 1.359(7) . ?
N1 C23 1.357(7) . ?
C1 C6 1.374(7) . ?
C1 C2 1.382(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(7) . ?
C2 C19 1.524(6) . ?
C3 C4 1.412(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(7) . ?
C4 C7 1.471(7) . ?
C5 C6 1.351(7) . ?
C5 H5 0.9300 . ?
C6 C20 1.500(7) . ?
C7 C8 1.390(7) . ?
C7 C12 1.395(7) . ?
C8 C9 1.380(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.409(8) . ?
C10 C13 1.465(8) . ?
C11 C12 1.368(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.385(8) . ?
C13 C14 1.386(8) . ?
C14 C15 1.381(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.379(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.369(8) . ?
C16 C21 1.476(8) . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
N2 C25 1.299(8) 2 ?
N2 C25 1.299(8) . ?
N2 H2N 0.9240 . ?
C25 H25A 0.9685 . ?
C25 H25B 0.9656 . ?
C25 H25C 0.9530 . ?

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 O2 130.78(17) 5_556 4 ?
O3 Zn1 O4 115.76(15) 5_556 5_566 ?
O2 Zn1 O4 108.41(17) 4 5_566 ?
O3 Zn1 O1 92.17(14) 5_556 . ?
O2 Zn1 O1 93.79(16) 4 . ?
O4 Zn1 O1 108.31(14) 5_566 . ?
O5 Zn2 O5 180.0 . 7_446 ?
O5 Zn2 O6 88.06(16) . . ?
O5 Zn2 O6 91.94(16) 7_446 . ?
O5 Zn2 O6 91.94(16) . 7_446 ?
O5 Zn2 O6 88.06(16) 7_446 7_446 ?
O6 Zn2 O6 179.998(1) . 7_446 ?
O5 Zn2 O7 90.00(17) . 8_446 ?
O5 Zn2 O7 90.00(17) 7_446 8_446 ?
O6 Zn2 O7 94.68(16) . 8_446 ?
O6 Zn2 O7 85.32(16) 7_446 8_446 ?
O5 Zn2 O7 90.00(17) . 2 ?
O5 Zn2 O7 90.00(17) 7_446 2 ?
O6 Zn2 O7 85.32(16) . 2 ?
O6 Zn2 O7 94.68(16) 7_446 2 ?
O7 Zn2 O7 180.0(2) 8_446 2 ?
C20 O1 Zn1 124.4(3) . . ?
C21 O2 Zn1 105.8(3) . 4_545 ?
C19 O3 Zn1 128.7(3) . 5_556 ?
C20 O4 Zn1 110.9(3) . 5_566 ?
C19 O5 Zn2 130.6(3) . . ?
C24 O6 Zn2 116.5(4) . . ?
C21 O7 Zn2 143.0(4) . 2 ?
C24 N1 C22 112.9(7) . . ?
C24 N1 C23 119.8(7) . . ?
C22 N1 C23 126.5(8) . . ?
C6 C1 C2 119.8(4) . . ?
C6 C1 H1 120.1 . . ?
C2 C1 H1 120.1 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 C19 120.5(4) . . ?
C1 C2 C19 118.9(4) . . ?
C2 C3 C4 120.8(4) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C5 116.4(4) . . ?
C3 C4 C7 122.5(4) . . ?
C5 C4 C7 121.1(4) . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C1 120.3(4) . . ?
C5 C6 C20 118.9(4) . . ?
C1 C6 C20 120.8(4) . . ?
C8 C7 C12 117.0(5) . . ?
C8 C7 C4 121.7(5) . . ?
C12 C7 C4 121.1(4) . . ?
C9 C8 C7 121.8(5) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C10 121.3(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C11 116.9(5) . . ?
C9 C10 C13 122.0(5) . . ?
C11 C10 C13 120.9(5) . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C7 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C18 C13 C14 117.4(5) . . ?
C18 C13 C10 122.5(5) . . ?
C14 C13 C10 120.1(5) . . ?
C15 C14 C13 119.8(6) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 122.6(6) . . ?
C16 C15 H15 118.7 . . ?
C14 C15 H15 118.7 . . ?
C17 C16 C15 117.2(5) . . ?
C17 C16 C21 122.0(5) . . ?
C15 C16 C21 120.7(5) . . ?
C16 C17 C18 121.0(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 121.9(5) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
O5 C19 O3 127.1(5) . . ?
O5 C19 C2 117.5(4) . . ?
O3 C19 C2 115.3(4) . . ?
O4 C20 O1 123.6(4) . . ?
O4 C20 C6 117.6(4) . . ?
O1 C20 C6 118.7(4) . . ?
O2 C21 O7 120.1(5) . . ?
O2 C21 C16 118.5(5) . . ?
O7 C21 C16 121.3(5) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C24 N1 118.0(7) . . ?
O6 C24 H24 121.0 . . ?
N1 C24 H24 121.0 . . ?
C25 N2 C25 109.1(13) 2 . ?
C25 N2 H2N 125.4 2 . ?
C25 N2 H2N 125.4 . . ?
N2 C25 H25A 109.8 . . ?
N2 C25 H25B 110.1 . . ?
H25A C25 H25B 108.3 . . ?
N2 C25 H25C 109.7 . . ?
H25A C25 H25C 109.3 . . ?
H25B C25 H25C 109.6 . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.720
_refine_diff_density_min         -1.294
_refine_diff_density_rms         0.189
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_y
_database_code_depnum_ccdc_archive 'CCDC 1063674'
_audit_update_record             
;
2015-05-06 deposited with the CCDC.
2015-12-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 O7 Zn'
_chemical_formula_weight         543.88

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   Pbcn

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

_cell_length_a                   16.7153(8)
_cell_length_b                   8.4558(4)
_cell_length_c                   35.4943(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5016.8(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4983
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2256
_exptl_absorpt_coefficient_mu    1.027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8132
_exptl_absorpt_correction_T_max  0.8447
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            34683
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.30
_reflns_number_total             6234
_reflns_number_gt                4558
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0362P)²+5.6659P] 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_number_reflns         6234
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1079
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.029
_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 0.478029(16) 0.61268(4) 0.949785(8) 0.02256(9) Uani 1 1 d . . .
O1 O 0.51691(10) 0.3976(2) 0.96473(5) 0.0260(4) Uani 1 1 d . . .
O2 O 0.59506(11) 0.3133(2) 1.01118(5) 0.0309(5) Uani 1 1 d . . .
O3 O 0.92988(11) 0.2314(3) 0.93130(6) 0.0351(5) Uani 1 1 d . . .
O4 O 0.57822(13) 0.5313(3) 0.59456(5) 0.0418(5) Uani 1 1 d . . .
O5 O 0.87501(13) 0.1830(3) 0.98703(5) 0.0423(6) Uani 1 1 d . . .
O6 O 0.62617(16) 0.7725(3) 0.60239(6) 0.0539(7) Uani 1 1 d . . .
C1 C 0.72626(16) 0.2881(3) 0.96352(7) 0.0272(6) Uani 1 1 d . . .
C2 C 0.79134(16) 0.2839(3) 0.93921(7) 0.0259(6) Uani 1 1 d . . .
C3 C 0.78100(16) 0.3264(4) 0.90157(7) 0.0281(6) Uani 1 1 d . . .
C4 C 0.70611(16) 0.3707(3) 0.88782(7) 0.0266(6) Uani 1 1 d . . .
C5 C 0.64159(15) 0.3732(3) 0.91243(7) 0.0259(6) Uani 1 1 d . . .
C6 C 0.65145(15) 0.3345(3) 0.95036(7) 0.0243(5) Uani 1 1 d . . .
C7 C 0.69555(16) 0.4145(3) 0.84745(7) 0.0254(6) Uani 1 1 d . . .
C8 C 0.75412(17) 0.4971(4) 0.82788(7) 0.0319(6) Uani 1 1 d . . .
C9 C 0.74445(18) 0.5351(4) 0.79003(8) 0.0344(7) Uani 1 1 d . . .
C10 C 0.67584(17) 0.4890(3) 0.77046(7) 0.0278(6) Uani 1 1 d . . .
C11 C 0.61651(17) 0.4083(4) 0.79039(8) 0.0320(6) Uani 1 1 d . . .
C12 C 0.62594(16) 0.3716(4) 0.82815(8) 0.0307(6) Uani 1 1 d . . .
C13 C 0.66476(17) 0.5259(4) 0.72989(7) 0.0297(6) Uani 1 1 d . . .
C14 C 0.6899(2) 0.6677(4) 0.71413(8) 0.0407(8) Uani 1 1 d . . .
C15 C 0.6761(2) 0.7013(4) 0.67634(8) 0.0411(8) Uani 1 1 d . . .
C16 C 0.63667(16) 0.5927(4) 0.65344(7) 0.0304(6) Uani 1 1 d . . .
C17 C 0.61323(19) 0.4492(4) 0.66852(8) 0.0349(7) Uani 1 1 d . . .
C18 C 0.62724(18) 0.4164(4) 0.70638(8) 0.0340(7) Uani 1 1 d . . .
C19 C 0.87049(16) 0.2300(3) 0.95431(7) 0.0282(6) Uani 1 1 d . . .
C20 C 0.58320(15) 0.3506(3) 0.97718(7) 0.0234(5) Uani 1 1 d . . .
C21 C 0.61372(17) 0.6393(4) 0.61383(8) 0.0346(7) Uani 1 1 d . . .
O7 O 1.02081(18) 0.6254(3) 0.87297(8) 0.0690(8) Uani 1 1 d . . .
N1 N 0.9836(2) 0.4301(4) 0.83351(9) 0.0560(8) Uani 1 1 d . . .
C22 C 0.9519(2) 0.2724(5) 0.82843(13) 0.0695(12) Uani 1 1 d . . .
H22A H 0.9454 0.2228 0.8526 0.104 Uiso 1 1 calc R . .
H22B H 0.9882 0.2114 0.8133 0.104 Uiso 1 1 calc R . .
H22C H 0.9009 0.2786 0.8160 0.104 Uiso 1 1 calc R . .
C23 C 1.0090(4) 0.5141(7) 0.80029(13) 0.114(2) Uani 1 1 d . . .
H23A H 0.9727 0.4920 0.7800 0.170 Uiso 1 1 calc R . .
H23B H 1.0619 0.4808 0.7934 0.170 Uiso 1 1 calc R . .
H23C H 1.0091 0.6257 0.8053 0.170 Uiso 1 1 calc R . .
C24 C 0.9936(2) 0.4926(5) 0.86709(11) 0.0507(9) Uani 1 1 d . . .
H24 H 0.9790 0.4322 0.8879 0.061 Uiso 1 1 calc R . .
N2 N 0.38969(18) 0.1872(4) 0.93978(8) 0.0503(8) Uani 1 1 d . . .
H2A H 0.3960 0.2676 0.9561 0.060 Uiso 1 1 calc R . .
H2B H 0.4251 0.2014 0.9210 0.060 Uiso 1 1 calc R . .
C25 C 0.3094(2) 0.1966(7) 0.92401(13) 0.0853(16) Uani 1 1 d . . .
H25A H 0.3003 0.1073 0.9079 0.128 Uiso 1 1 calc R . .
H25B H 0.3042 0.2924 0.9097 0.128 Uiso 1 1 calc R . .
H25C H 0.2709 0.1963 0.9441 0.128 Uiso 1 1 calc R . .
C26 C 0.4093(4) 0.0398(5) 0.95914(12) 0.101(2) Uani 1 1 d . . .
H26A H 0.3647 0.0074 0.9743 0.152 Uiso 1 1 calc R . .
H26B H 0.4552 0.0560 0.9749 0.152 Uiso 1 1 calc R . .
H26C H 0.4209 -0.0407 0.9409 0.152 Uiso 1 1 calc R . .
H1 H 0.7330 0.2630 0.9889 0.122 Uiso 1 1 d R . .
H3 H 0.8258 0.3119 0.8856 0.122 Uiso 1 1 d R . .
H5 H 0.5911 0.4007 0.9048 0.122 Uiso 1 1 d R . .
H8 H 0.8042 0.5382 0.8404 0.122 Uiso 1 1 d R . .
H9 H 0.7880 0.5834 0.7765 0.122 Uiso 1 1 d R . .
H11 H 0.5684 0.3756 0.7789 0.122 Uiso 1 1 d R . .
H12 H 0.5845 0.3233 0.8430 0.122 Uiso 1 1 d R . .
H14 H 0.7150 0.7482 0.7288 0.122 Uiso 1 1 d R . .
H15 H 0.6903 0.8017 0.6668 0.122 Uiso 1 1 d R . .
H17 H 0.5905 0.3750 0.6548 0.122 Uiso 1 1 d R . .
H18 H 0.6119 0.3199 0.7169 0.122 Uiso 1 1 d 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
Zn1 O2 1.9505(18) 5_667 ?
Zn1 O3 1.9514(19) 7_765 ?
Zn1 O4 1.9583(19) 4_656 ?
Zn1 O1 2.0031(18) . ?
O1 C20 1.258(3) . ?
O2 C20 1.263(3) . ?
O2 Zn1 1.9503(18) 5_667 ?
O3 C19 1.286(3) . ?
O3 Zn1 1.9514(19) 7_755 ?
O4 C21 1.286(4) . ?
O4 Zn1 1.9583(19) 4_656 ?
O5 C19 1.230(3) . ?
O6 C21 1.215(4) . ?
C1 C2 1.389(4) . ?
C1 C6 1.391(3) . ?
C1 H1 0.9311 . ?
C2 C3 1.394(4) . ?
C2 C19 1.498(4) . ?
C3 C4 1.395(3) . ?
C3 H3 0.9465 . ?
C4 C5 1.388(3) . ?
C4 C7 1.490(3) . ?
C5 C6 1.395(3) . ?
C5 H5 0.9167 . ?
C6 C20 1.492(3) . ?
C7 C8 1.389(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.391(4) . ?
C8 H8 1.0099 . ?
C9 C10 1.396(4) . ?
C9 H9 0.9644 . ?
C10 C11 1.396(4) . ?
C10 C13 1.485(3) . ?
C11 C12 1.385(4) . ?
C11 H11 0.9427 . ?
C12 H12 0.9612 . ?
C13 C14 1.389(4) . ?
C13 C18 1.395(4) . ?
C14 C15 1.390(4) . ?
C14 H14 0.9542 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9444 . ?
C16 C17 1.383(4) . ?
C16 C21 1.510(4) . ?
C17 C18 1.392(4) . ?
C17 H17 0.8800 . ?
C18 H18 0.9331 . ?
O7 C24 1.229(4) . ?
N1 C24 1.315(5) . ?
N1 C23 1.440(5) . ?
N1 C22 1.446(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24 0.9300 . ?
N2 C25 1.456(5) . ?
N2 C26 1.460(5) . ?
N2 H2A 0.9000 . ?
N2 H2B 0.9000 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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 Zn1 O3 124.61(9) 5_667 7_765 ?
O2 Zn1 O4 112.52(9) 5_667 4_656 ?
O3 Zn1 O4 106.80(9) 7_765 4_656 ?
O2 Zn1 O1 107.85(8) 5_667 . ?
O3 Zn1 O1 107.47(8) 7_765 . ?
O4 Zn1 O1 92.84(9) 4_656 . ?
C20 O1 Zn1 131.76(17) . . ?
C20 O2 Zn1 120.03(17) . 5_667 ?
C19 O3 Zn1 113.00(17) . 7_755 ?
C21 O4 Zn1 113.56(19) . 4_656 ?
C2 C1 C6 120.2(2) . . ?
C2 C1 H1 119.9 . . ?
C6 C1 H1 119.9 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 C19 118.5(2) . . ?
C3 C2 C19 122.1(2) . . ?
C2 C3 C4 121.0(2) . . ?
C2 C3 H3 116.1 . . ?
C4 C3 H3 122.4 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 C7 120.6(2) . . ?
C3 C4 C7 120.6(2) . . ?
C4 C5 C6 120.8(2) . . ?
C4 C5 H5 122.3 . . ?
C6 C5 H5 117.0 . . ?
C1 C6 C5 119.8(2) . . ?
C1 C6 C20 119.9(2) . . ?
C5 C6 C20 120.3(2) . . ?
C8 C7 C12 118.2(2) . . ?
C8 C7 C4 121.5(2) . . ?
C12 C7 C4 120.3(2) . . ?
C7 C8 C9 121.2(3) . . ?
C7 C8 H8 122.5 . . ?
C9 C8 H8 116.2 . . ?
C8 C9 C10 120.8(3) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.9(2) . . ?
C11 C10 C13 120.4(2) . . ?
C9 C10 C13 121.7(2) . . ?
C12 C11 C10 121.3(3) . . ?
C12 C11 H11 116.7 . . ?
C10 C11 H11 122.1 . . ?
C11 C12 C7 120.7(3) . . ?
C11 C12 H12 123.0 . . ?
C7 C12 H12 116.1 . . ?
C14 C13 C18 117.9(2) . . ?
C14 C13 C10 122.3(3) . . ?
C18 C13 C10 119.8(3) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 122.0 . . ?
C15 C14 H14 117.0 . . ?
C14 C15 C16 120.5(3) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 120.3 . . ?
C17 C16 C15 119.1(3) . . ?
C17 C16 C21 121.2(3) . . ?
C15 C16 C21 119.5(3) . . ?
C16 C17 C18 120.0(3) . . ?
C16 C17 H17 122.3 . . ?
C18 C17 H17 117.6 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 120.9 . . ?
C13 C18 H18 117.7 . . ?
O5 C19 O3 123.8(2) . . ?
O5 C19 C2 119.4(2) . . ?
O3 C19 C2 116.8(2) . . ?
O1 C20 O2 123.6(2) . . ?
O1 C20 C6 118.6(2) . . ?
O2 C20 C6 117.8(2) . . ?
O6 C21 O4 124.0(3) . . ?
O6 C21 C16 120.6(3) . . ?
O4 C21 C16 115.3(3) . . ?
C24 N1 C23 120.4(4) . . ?
C24 N1 C22 122.0(4) . . ?
C23 N1 C22 117.4(4) . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O7 C24 N1 124.6(4) . . ?
O7 C24 H24 117.7 . . ?
N1 C24 H24 117.7 . . ?
C25 N2 C26 115.8(4) . . ?
C25 N2 H2A 108.3 . . ?
C26 N2 H2A 108.3 . . ?
C25 N2 H2B 108.3 . . ?
C26 N2 H2B 108.3 . . ?
H2A N2 H2B 107.4 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 H26A 109.5 . . ?
N2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.069
