# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wang Yaoyu'
_publ_contact_author_email       WYAOYU@NWU.EDU.CN

_publ_section_title              
;
Delicate substituent effect of isophthalate
tectons on the structural assembly of diverse
4-connected metal-organic frameworks (MOFs)
;
loop_
_publ_author_name
'Wang Yaoyu.'
'Miao Du.'
'Jian-Qiang Liu.'
'Lu-Fang Ma.'
'Liya Wang.'
;
Guo Ping Yang
;

# Attachment '1.cif'

data_a
_database_code_depnum_ccdc_archive 'CCDC 716142'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C22 H20.40 N2 O4.20 Zn'
_chemical_formula_weight         445.37

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   P2(1)/n

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                   11.0527(10)
_cell_length_b                   11.3755(10)
_cell_length_c                   15.9775(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6340(10)
_cell_angle_gamma                90.00
_cell_volume                     1952.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    7295
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.291
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5709
_exptl_absorpt_correction_T_max  0.7326
_exptl_absorpt_process_details   sadabs

_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  '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            12882
_diffrn_reflns_av_R_equivalents  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0160
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.55
_diffrn_reflns_theta_max         25.50
_reflns_number_total             3622
_reflns_number_gt                3257
_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)+(0.0377P)²+0.8732P] 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_number_reflns         3622
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0251
_refine_ls_wR_factor_ref         0.0698
_refine_ls_wR_factor_gt          0.0675
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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 0.143055(18) -0.064355(17) 0.860075(12) 0.02630(8) Uani 1 1 d . . .
N1 N 0.30283(14) -0.03276(13) 0.81818(10) 0.0290(3) Uani 1 1 d . . .
N2 N 0.61237(15) 0.43152(13) 0.43932(10) 0.0315(4) Uani 1 1 d . . .
O1 O 0.00572(12) -0.08667(11) 0.75778(8) 0.0340(3) Uani 1 1 d . . .
O2 O 0.03994(14) 0.09995(12) 0.72792(9) 0.0422(4) Uani 1 1 d . . .
O3 O -0.19497(19) -0.34815(14) 0.51827(12) 0.0718(6) Uani 1 1 d . . .
O4 O -0.32294(12) -0.27407(12) 0.40286(9) 0.0366(3) Uani 1 1 d . . .
C1 C -0.08677(16) -0.01528(15) 0.61691(11) 0.0255(4) Uani 1 1 d . . .
C2 C -0.13463(16) -0.12518(16) 0.58925(11) 0.0277(4) Uani 1 1 d . . .
H2 H -0.1228 -0.1879 0.6276 0.033 Uiso 1 1 calc R . .
C3 C -0.20030(16) -0.14187(15) 0.50427(11) 0.0277(4) Uani 1 1 d . . .
C4 C -0.21923(17) -0.04736(16) 0.44744(11) 0.0288(4) Uani 1 1 d . . .
H4 H -0.2647 -0.0584 0.3911 0.035 Uiso 1 1 calc R . .
C5 C -0.17116(17) 0.06368(15) 0.47347(12) 0.0277(4) Uani 1 1 d . . .
C6 C -0.10488(16) 0.07783(15) 0.55838(12) 0.0270(4) Uani 1 1 d . . .
H6 H -0.0718 0.1512 0.5766 0.032 Uiso 1 1 calc R . .
C7 C -0.00860(16) 0.00320(16) 0.70704(11) 0.0280(4) Uani 1 1 d . . .
C8 C -0.24191(18) -0.26421(17) 0.47466(13) 0.0356(4) Uani 1 1 d . . .
C9 C -0.1874(2) 0.16496(18) 0.41062(13) 0.0386(5) Uani 1 1 d . . .
H9A H -0.2738 0.1861 0.3936 0.058 Uiso 1 1 calc R . .
H9B H -0.1588 0.1420 0.3607 0.058 Uiso 1 1 calc R . .
H9C H -0.1399 0.2312 0.4376 0.058 Uiso 1 1 calc R . .
C10 C 0.38033(18) -0.12146(17) 0.80960(13) 0.0341(4) Uani 1 1 d . . .
H10 H 0.3590 -0.1978 0.8212 0.041 Uiso 1 1 calc R . .
C11 C 0.48962(18) -0.10323(17) 0.78438(13) 0.0353(4) Uani 1 1 d . . .
H11 H 0.5392 -0.1670 0.7778 0.042 Uiso 1 1 calc R . .
C12 C 0.52655(17) 0.01055(17) 0.76860(12) 0.0312(4) Uani 1 1 d . . .
C13 C 0.44485(18) 0.10124(17) 0.77616(12) 0.0328(4) Uani 1 1 d . . .
H13 H 0.4641 0.1785 0.7653 0.039 Uiso 1 1 calc R . .
C14 C 0.33559(18) 0.07587(16) 0.79973(12) 0.0313(4) Uani 1 1 d . . .
H14 H 0.2816 0.1375 0.8030 0.038 Uiso 1 1 calc R . .
C15 C 0.65141(19) 0.0316(2) 0.74828(14) 0.0422(5) Uani 1 1 d . . .
H15A H 0.6721 -0.0371 0.7185 0.051 Uiso 1 1 calc R . .
H15B H 0.7135 0.0380 0.8023 0.051 Uiso 1 1 calc R . .
C16 C 0.66214(18) 0.14028(18) 0.69377(13) 0.0361(4) Uani 1 1 d . . .
H16A H 0.6350 0.2088 0.7206 0.043 Uiso 1 1 calc R . .
H16B H 0.7489 0.1518 0.6932 0.043 Uiso 1 1 calc R . .
C17 C 0.58562(18) 0.13117(17) 0.60125(12) 0.0341(4) Uani 1 1 d . . .
H17A H 0.6134 0.0628 0.5747 0.041 Uiso 1 1 calc R . .
H17B H 0.4992 0.1184 0.6022 0.041 Uiso 1 1 calc R . .
C18 C 0.6881(2) 0.41859(19) 0.51746(14) 0.0505(6) Uani 1 1 d . . .
H18 H 0.7490 0.4752 0.5366 0.061 Uiso 1 1 calc R . .
C19 C 0.6802(2) 0.3251(2) 0.57114(13) 0.0501(6) Uani 1 1 d . . .
H19 H 0.7346 0.3212 0.6252 0.060 Uiso 1 1 calc R . .
C20 C 0.59309(17) 0.23768(16) 0.54586(12) 0.0307(4) Uani 1 1 d . . .
C21 C 0.51400(19) 0.2521(2) 0.46542(13) 0.0409(5) Uani 1 1 d . . .
H21 H 0.4523 0.1965 0.4451 0.049 Uiso 1 1 calc R . .
C22 C 0.52546(19) 0.3479(2) 0.41490(13) 0.0406(5) Uani 1 1 d . . .
H22 H 0.4703 0.3550 0.3613 0.049 Uiso 1 1 calc R . .
O5 O 0.9572(11) 0.4312(9) 0.5008(8) 0.086(3) Uiso 0.20 1 d P A -1
H1W H 0.9575 0.4843 0.5364 0.129 Uiso 0.20 1 d PR A -1
H2W H 1.0273 0.4070 0.4946 0.129 Uiso 0.20 1 d PR A -1


_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 O4 1.9661(13) 4_656 ?
Zn1 O1 1.9673(12) . ?
Zn1 N2 2.0504(15) 4_566 ?
Zn1 N1 2.0624(16) . ?
N1 C14 1.340(2) . ?
N1 C10 1.351(2) . ?
N2 C18 1.337(3) . ?
N2 C22 1.343(3) . ?
N2 Zn1 2.0504(15) 4_665 ?
O1 C7 1.291(2) . ?
O2 C7 1.235(2) . ?
O3 C8 1.223(3) . ?
O4 C8 1.283(2) . ?
O4 Zn1 1.9661(13) 4 ?
C1 C2 1.388(3) . ?
C1 C6 1.396(2) . ?
C1 C7 1.509(2) . ?
C2 C3 1.394(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(3) . ?
C3 C8 1.506(3) . ?
C4 C5 1.395(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.391(3) . ?
C5 C9 1.511(3) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.376(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.395(3) . ?
C12 C15 1.510(3) . ?
C13 C14 1.378(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.533(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.524(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.514(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.382(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(3) . ?
C21 C22 1.380(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
O5 H1W 0.8295 . ?
O5 H2W 0.8498 . ?

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 Zn1 O1 102.42(6) 4_656 . ?
O4 Zn1 N2 121.34(6) 4_656 4_566 ?
O1 Zn1 N2 113.62(6) . 4_566 ?
O4 Zn1 N1 99.65(6) 4_656 . ?
O1 Zn1 N1 107.75(6) . . ?
N2 Zn1 N1 110.54(6) 4_566 . ?
C14 N1 C10 117.11(17) . . ?
C14 N1 Zn1 121.91(13) . . ?
C10 N1 Zn1 120.96(13) . . ?
C18 N2 C22 116.16(17) . . ?
C18 N2 Zn1 119.96(14) . 4_665 ?
C22 N2 Zn1 123.62(13) . 4_665 ?
C7 O1 Zn1 112.08(11) . . ?
C8 O4 Zn1 115.37(12) . 4 ?
C2 C1 C6 119.09(16) . . ?
C2 C1 C7 121.23(16) . . ?
C6 C1 C7 119.55(16) . . ?
C1 C2 C3 120.31(16) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.63(16) . . ?
C4 C3 C8 121.42(16) . . ?
C2 C3 C8 118.83(16) . . ?
C3 C4 C5 121.14(16) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 118.13(16) . . ?
C6 C5 C9 120.85(16) . . ?
C4 C5 C9 120.99(16) . . ?
C5 C6 C1 121.68(16) . . ?
C5 C6 H6 119.2 . . ?
C1 C6 H6 119.2 . . ?
O2 C7 O1 123.70(16) . . ?
O2 C7 C1 119.75(16) . . ?
O1 C7 C1 116.54(15) . . ?
O3 C8 O4 123.64(18) . . ?
O3 C8 C3 119.03(17) . . ?
O4 C8 C3 117.30(17) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C11 122.56(18) . . ?
N1 C10 H10 118.7 . . ?
C11 C10 H10 118.7 . . ?
C10 C11 C12 120.41(18) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 116.53(18) . . ?
C13 C12 C15 123.00(18) . . ?
C11 C12 C15 120.42(18) . . ?
C14 C13 C12 119.72(17) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
N1 C14 C13 123.58(17) . . ?
N1 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C12 C15 C16 116.57(16) . . ?
C12 C15 H15A 108.2 . . ?
C16 C15 H15A 108.2 . . ?
C12 C15 H15B 108.2 . . ?
C16 C15 H15B 108.2 . . ?
H15A C15 H15B 107.3 . . ?
C17 C16 C15 113.38(17) . . ?
C17 C16 H16A 108.9 . . ?
C15 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
C15 C16 H16B 108.9 . . ?
H16A C16 H16B 107.7 . . ?
C20 C17 C16 114.74(16) . . ?
C20 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
C20 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
N2 C18 C19 123.2(2) . . ?
N2 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 121.05(19) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 115.60(18) . . ?
C19 C20 C17 122.50(17) . . ?
C21 C20 C17 121.89(18) . . ?
C22 C21 C20 120.79(19) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N2 C22 C21 123.20(18) . . ?
N2 C22 H22 118.4 . . ?
C21 C22 H22 118.4 . . ?
H1W O5 H2W 117.3 . . ?

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
O4 Zn1 N1 C14 -165.61(14) 4_656 . . . ?
O1 Zn1 N1 C14 87.93(15) . . . . ?
N2 Zn1 N1 C14 -36.77(16) 4_566 . . . ?
O4 Zn1 N1 C10 13.24(15) 4_656 . . . ?
O1 Zn1 N1 C10 -93.22(14) . . . . ?
N2 Zn1 N1 C10 142.09(14) 4_566 . . . ?
O4 Zn1 O1 C7 -162.44(12) 4_656 . . . ?
N2 Zn1 O1 C7 64.91(14) 4_566 . . . ?
N1 Zn1 O1 C7 -57.91(13) . . . . ?
C6 C1 C2 C3 -0.3(3) . . . . ?
C7 C1 C2 C3 -176.16(16) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C1 C2 C3 C8 175.13(17) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C8 C3 C4 C5 -174.46(17) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C5 C9 177.48(17) . . . . ?
C4 C5 C6 C1 -0.4(3) . . . . ?
C9 C5 C6 C1 -178.70(17) . . . . ?
C2 C1 C6 C5 1.0(3) . . . . ?
C7 C1 C6 C5 176.89(16) . . . . ?
Zn1 O1 C7 O2 -13.8(2) . . . . ?
Zn1 O1 C7 C1 164.47(12) . . . . ?
C2 C1 C7 O2 174.93(17) . . . . ?
C6 C1 C7 O2 -0.9(3) . . . . ?
C2 C1 C7 O1 -3.4(3) . . . . ?
C6 C1 C7 O1 -179.27(16) . . . . ?
Zn1 O4 C8 O3 -5.7(3) 4 . . . ?
Zn1 O4 C8 C3 172.17(13) 4 . . . ?
C4 C3 C8 O3 159.9(2) . . . . ?
C2 C3 C8 O3 -16.0(3) . . . . ?
C4 C3 C8 O4 -18.1(3) . . . . ?
C2 C3 C8 O4 166.01(17) . . . . ?
C14 N1 C10 C11 1.0(3) . . . . ?
Zn1 N1 C10 C11 -177.94(15) . . . . ?
N1 C10 C11 C12 1.7(3) . . . . ?
C10 C11 C12 C13 -2.7(3) . . . . ?
C10 C11 C12 C15 174.81(18) . . . . ?
C11 C12 C13 C14 1.2(3) . . . . ?
C15 C12 C13 C14 -176.26(18) . . . . ?
C10 N1 C14 C13 -2.6(3) . . . . ?
Zn1 N1 C14 C13 176.31(14) . . . . ?
C12 C13 C14 N1 1.5(3) . . . . ?
C13 C12 C15 C16 -29.6(3) . . . . ?
C11 C12 C15 C16 153.10(19) . . . . ?
C12 C15 C16 C17 -68.1(3) . . . . ?
C15 C16 C17 C20 179.40(17) . . . . ?
C22 N2 C18 C19 0.5(4) . . . . ?
Zn1 N2 C18 C19 -173.9(2) 4_665 . . . ?
N2 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C21 -1.6(4) . . . . ?
C18 C19 C20 C17 177.1(2) . . . . ?
C16 C17 C20 C19 12.4(3) . . . . ?
C16 C17 C20 C21 -169.02(19) . . . . ?
C19 C20 C21 C22 1.0(3) . . . . ?
C17 C20 C21 C22 -177.74(19) . . . . ?
C18 N2 C22 C21 -1.1(3) . . . . ?
Zn1 N2 C22 C21 173.00(17) 4_665 . . . ?
C20 C21 C22 N2 0.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.047


# Attachment '3.cif'

data_c
_database_code_depnum_ccdc_archive 'CCDC 716143'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H28 N2 O5 Zn'
_chemical_formula_weight         501.86

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   P2(1)/n

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                   7.4048(7)
_cell_length_b                   17.8437(17)
_cell_length_c                   18.2591(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.5900(10)
_cell_angle_gamma                90.00
_cell_volume                     2385.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    8157
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      27.98

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6615
_exptl_absorpt_correction_T_max  0.7263
_exptl_absorpt_process_details   SADABS

_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  '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            15910
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         25.50
_reflns_number_total             4371
_reflns_number_gt                3896
_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)+(0.0431P)²+1.4510P] 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_number_reflns         4371
_refine_ls_number_parameters     314
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0806
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.049
_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
C10 C 0.3621(7) -0.0282(2) 0.1057(4) 0.0850(17) Uani 0.761(8) 1 d PDU A 1
H10A H 0.2565 -0.0601 0.0998 0.127 Uiso 0.761(8) 1 calc PR A 1
H10B H 0.4454 -0.0438 0.1484 0.127 Uiso 0.761(8) 1 calc PR A 1
H10C H 0.4211 -0.0315 0.0625 0.127 Uiso 0.761(8) 1 calc PR A 1
C11 C 0.2176(7) 0.0579(3) 0.1873(2) 0.0689(15) Uani 0.761(8) 1 d PDU A 1
H11A H 0.1048 0.0305 0.1813 0.103 Uiso 0.761(8) 1 calc PR A 1
H11B H 0.1942 0.1097 0.1968 0.103 Uiso 0.761(8) 1 calc PR A 1
H11C H 0.2995 0.0375 0.2281 0.103 Uiso 0.761(8) 1 calc PR A 1
C12 C 0.1546(7) 0.0742(4) 0.0517(3) 0.0895(18) Uani 0.761(8) 1 d PDU A 1
H12A H 0.1885 0.0576 0.0056 0.134 Uiso 0.761(8) 1 calc PR A 1
H12B H 0.1411 0.1277 0.0509 0.134 Uiso 0.761(8) 1 calc PR A 1
H12C H 0.0409 0.0513 0.0586 0.134 Uiso 0.761(8) 1 calc PR A 1
C10' C 0.324(3) -0.0145(8) 0.0640(9) 0.0850(17) Uani 0.239(8) 1 d PDU A 2
H10D H 0.4390 -0.0392 0.0794 0.127 Uiso 0.239(8) 1 calc PR A 2
H10E H 0.3203 0.0037 0.0143 0.127 Uiso 0.239(8) 1 calc PR A 2
H10F H 0.2263 -0.0494 0.0658 0.127 Uiso 0.239(8) 1 calc PR A 2
C11' C 0.281(2) 0.0193(9) 0.1919(5) 0.0689(15) Uani 0.239(8) 1 d PDU A 2
H11D H 0.1698 -0.0088 0.1876 0.103 Uiso 0.239(8) 1 calc PR A 2
H11E H 0.2775 0.0595 0.2266 0.103 Uiso 0.239(8) 1 calc PR A 2
H11F H 0.3826 -0.0131 0.2090 0.103 Uiso 0.239(8) 1 calc PR A 2
C12' C 0.1364(19) 0.0962(9) 0.0857(10) 0.0895(18) Uani 0.239(8) 1 d PDU A 2
H12D H 0.1540 0.1191 0.0397 0.134 Uiso 0.239(8) 1 calc PR A 2
H12E H 0.1160 0.1344 0.1205 0.134 Uiso 0.239(8) 1 calc PR A 2
H12F H 0.0325 0.0634 0.0775 0.134 Uiso 0.239(8) 1 calc PR A 2
Zn1 Zn 1.17542(3) 0.224679(12) 0.351073(12) 0.02795(9) Uani 1 1 d . . .
O1 O 1.0000(2) 0.21973(8) 0.25954(8) 0.0349(3) Uani 1 1 d . . .
O2 O 0.8415(2) 0.13979(11) 0.31729(8) 0.0501(4) Uani 1 1 d . . .
O3 O 0.8715(2) 0.24265(10) -0.01477(8) 0.0438(4) Uani 1 1 d . . .
O4 O 0.5830(2) 0.22470(9) -0.06660(8) 0.0421(4) Uani 1 1 d . . .
O5 O 0.2790(4) 0.30576(19) 0.01015(16) 0.1272(13) Uani 1 1 d . . .
H1W H 0.3608 0.2844 -0.0105 0.191 Uiso 1 1 d R . .
H2W H 0.1701 0.2892 0.0033 0.191 Uiso 1 1 d R . .
N1 N 1.2907(2) 0.12117(9) 0.37466(9) 0.0295(4) Uani 1 1 d . . .
N2 N 2.1307(2) -0.21398(10) 0.19584(10) 0.0325(4) Uani 1 1 d . . .
C1 C 0.7469(3) 0.15969(11) 0.18805(10) 0.0279(4) Uani 1 1 d . . .
C2 C 0.7868(3) 0.19288(11) 0.12351(11) 0.0288(4) Uani 1 1 d . . .
H2 H 0.8915 0.2219 0.1247 0.035 Uiso 1 1 calc R . .
C3 C 0.6703(3) 0.18266(11) 0.05727(10) 0.0295(4) Uani 1 1 d . . .
C4 C 0.5141(3) 0.13888(11) 0.05601(11) 0.0319(4) Uani 1 1 d . . .
H4 H 0.4350 0.1335 0.0117 0.038 Uiso 1 1 calc R . .
C5 C 0.4729(3) 0.10274(11) 0.11960(11) 0.0298(4) Uani 1 1 d . A .
C6 C 0.5928(3) 0.11427(11) 0.18523(11) 0.0298(4) Uani 1 1 d . . .
H6 H 0.5692 0.0910 0.2284 0.036 Uiso 1 1 calc R . .
C7 C 0.8691(3) 0.17277(12) 0.26097(11) 0.0303(4) Uani 1 1 d . . .
C8 C 0.7151(3) 0.21913(11) -0.01206(11) 0.0330(5) Uani 1 1 d . . .
C9 C 0.3045(3) 0.05154(12) 0.11605(12) 0.0369(5) Uani 1 1 d D . .
C13 C 1.1984(3) 0.05928(13) 0.38906(14) 0.0415(5) Uani 1 1 d . . .
H13 H 1.0734 0.0631 0.3898 0.050 Uiso 1 1 calc R . .
C14 C 1.2809(3) -0.00970(13) 0.40276(14) 0.0422(5) Uani 1 1 d . . .
H14 H 1.2114 -0.0509 0.4127 0.051 Uiso 1 1 calc R . .
C15 C 1.4670(3) -0.01791(11) 0.40186(11) 0.0322(4) Uani 1 1 d . . .
C16 C 1.5621(3) 0.04630(12) 0.38896(12) 0.0360(5) Uani 1 1 d . . .
H16 H 1.6876 0.0441 0.3891 0.043 Uiso 1 1 calc R . .
C17 C 1.4711(3) 0.11370(12) 0.37588(11) 0.0330(4) Uani 1 1 d . . .
H17 H 1.5385 0.1560 0.3675 0.040 Uiso 1 1 calc R . .
C18 C 1.5584(3) -0.09336(12) 0.41723(13) 0.0394(5) Uani 1 1 d . . .
H18A H 1.4726 -0.1318 0.3971 0.047 Uiso 1 1 calc R . .
H18B H 1.5817 -0.1004 0.4705 0.047 Uiso 1 1 calc R . .
C19 C 1.7370(3) -0.10625(13) 0.38691(12) 0.0400(5) Uani 1 1 d . . .
H19A H 1.8217 -0.0663 0.4041 0.048 Uiso 1 1 calc R . .
H19B H 1.7904 -0.1531 0.4063 0.048 Uiso 1 1 calc R . .
C20 C 1.7114(4) -0.10881(16) 0.30271(13) 0.0498(6) Uani 1 1 d . . .
H20A H 1.6922 -0.0580 0.2844 0.060 Uiso 1 1 calc R . .
H20B H 1.6006 -0.1367 0.2857 0.060 Uiso 1 1 calc R . .
C21 C 1.9816(3) -0.18212(14) 0.15748(12) 0.0454(6) Uani 1 1 d . . .
H21 H 1.9672 -0.1836 0.1060 0.054 Uiso 1 1 calc R . .
C22 C 1.8491(4) -0.14735(15) 0.19068(13) 0.0513(7) Uani 1 1 d . . .
H22 H 1.7478 -0.1265 0.1615 0.062 Uiso 1 1 calc R . .
C23 C 1.8652(3) -0.14299(12) 0.26742(12) 0.0376(5) Uani 1 1 d . . .
C24 C 2.0204(3) -0.17496(13) 0.30701(12) 0.0396(5) Uani 1 1 d . . .
H24 H 2.0395 -0.1731 0.3585 0.048 Uiso 1 1 calc R . .
C25 C 2.1470(3) -0.20970(13) 0.26987(12) 0.0378(5) Uani 1 1 d . . .
H25 H 2.2492 -0.2313 0.2978 0.045 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
C10 C9 1.505(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C9 1.539(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C9 1.545(4) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C10' C9 1.535(8) . ?
C10' H10D 0.9600 . ?
C10' H10E 0.9600 . ?
C10' H10F 0.9600 . ?
C11' C9 1.533(8) . ?
C11' H11D 0.9600 . ?
C11' H11E 0.9600 . ?
C11' H11F 0.9600 . ?
C12' C9 1.512(8) . ?
C12' H12D 0.9600 . ?
C12' H12E 0.9600 . ?
C12' H12F 0.9600 . ?
Zn1 O1 1.9595(14) . ?
Zn1 O4 1.9625(15) 4_666 ?
Zn1 N1 2.0532(17) . ?
Zn1 N2 2.0881(17) 2_855 ?
O1 C7 1.285(2) . ?
O2 C7 1.228(2) . ?
O3 C8 1.240(3) . ?
O4 C8 1.291(3) . ?
O4 Zn1 1.9625(15) 4_565 ?
O5 H1W 0.8501 . ?
O5 H2W 0.8501 . ?
N1 C17 1.339(3) . ?
N1 C13 1.345(3) . ?
N2 C21 1.342(3) . ?
N2 C25 1.341(3) . ?
N2 Zn1 2.0882(17) 2_845 ?
C1 C2 1.390(3) . ?
C1 C6 1.394(3) . ?
C1 C7 1.512(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(3) . ?
C3 C8 1.504(3) . ?
C4 C5 1.401(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 C9 1.540(3) . ?
C6 H6 0.9300 . ?
C13 C14 1.380(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(3) . ?
C15 C18 1.514(3) . ?
C16 C17 1.382(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.526(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.521(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C23 1.518(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 C22 1.376(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C24 C25 1.383(3) . ?
C24 H24 0.9300 . ?
C25 H25 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
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
O1 Zn1 O4 114.30(7) . 4_666 ?
O1 Zn1 N1 109.89(6) . . ?
O4 Zn1 N1 115.78(6) 4_666 . ?
O1 Zn1 N2 94.74(6) . 2_855 ?
O4 Zn1 N2 114.38(7) 4_666 2_855 ?
N1 Zn1 N2 105.53(7) . 2_855 ?
C7 O1 Zn1 114.72(12) . . ?
C8 O4 Zn1 108.39(14) . 4_565 ?
H1W O5 H2W 120.2 . . ?
C17 N1 C13 116.73(18) . . ?
C17 N1 Zn1 118.38(13) . . ?
C13 N1 Zn1 124.90(14) . . ?
C21 N2 C25 116.44(18) . . ?
C21 N2 Zn1 124.77(14) . 2_845 ?
C25 N2 Zn1 118.62(14) . 2_845 ?
C2 C1 C6 119.53(18) . . ?
C2 C1 C7 120.40(18) . . ?
C6 C1 C7 120.07(17) . . ?
C3 C2 C1 119.96(18) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 119.62(18) . . ?
C2 C3 C8 119.32(18) . . ?
C4 C3 C8 121.06(18) . . ?
C3 C4 C5 121.84(18) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C6 C5 C4 117.03(18) . . ?
C6 C5 C9 122.06(18) . . ?
C4 C5 C9 120.90(18) . . ?
C1 C6 C5 121.96(18) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
O2 C7 O1 123.35(19) . . ?
O2 C7 C1 120.74(18) . . ?
O1 C7 C1 115.91(17) . . ?
O3 C8 O4 123.21(19) . . ?
O3 C8 C3 120.34(19) . . ?
O4 C8 C3 116.45(19) . . ?
C10 C9 C12' 133.3(7) . . ?
C10 C9 C11' 80.2(6) . . ?
C12' C9 C11' 109.4(6) . . ?
C10 C9 C10' 30.8(6) . . ?
C12' C9 C10' 109.1(6) . . ?
C11' C9 C10' 107.8(6) . . ?
C10 C9 C11 109.7(3) . . ?
C12' C9 C11 81.1(7) . . ?
C11' C9 C11 31.5(5) . . ?
C10' C9 C11 132.1(6) . . ?
C10 C9 C12 109.7(3) . . ?
C12' C9 C12 28.9(6) . . ?
C11' C9 C12 128.4(6) . . ?
C10' C9 C12 81.6(7) . . ?
C11 C9 C12 106.2(3) . . ?
C10 C9 C5 108.9(3) . . ?
C12' C9 C5 108.7(7) . . ?
C11' C9 C5 112.6(5) . . ?
C10' C9 C5 109.3(7) . . ?
C11 C9 C5 111.0(2) . . ?
C12 C9 C5 111.2(2) . . ?
N1 C13 C14 122.9(2) . . ?
N1 C13 H13 118.5 . . ?
C14 C13 H13 118.5 . . ?
C15 C14 C13 120.3(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 C14 116.50(19) . . ?
C16 C15 C18 122.90(19) . . ?
C14 C15 C18 120.57(19) . . ?
C15 C16 C17 120.2(2) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
N1 C17 C16 123.30(19) . . ?
N1 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
C15 C18 C19 117.03(18) . . ?
C15 C18 H18A 108.0 . . ?
C19 C18 H18A 108.0 . . ?
C15 C18 H18B 108.0 . . ?
C19 C18 H18B 108.0 . . ?
H18A C18 H18B 107.3 . . ?
C20 C19 C18 112.8(2) . . ?
C20 C19 H19A 109.0 . . ?
C18 C19 H19A 109.0 . . ?
C20 C19 H19B 109.0 . . ?
C18 C19 H19B 109.0 . . ?
H19A C19 H19B 107.8 . . ?
C19 C20 C23 116.9(2) . . ?
C19 C20 H20A 108.1 . . ?
C23 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
C23 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
N2 C21 C22 123.1(2) . . ?
N2 C21 H21 118.4 . . ?
C22 C21 H21 118.4 . . ?
C21 C22 C23 120.7(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C24 C23 C22 116.2(2) . . ?
C24 C23 C20 124.1(2) . . ?
C22 C23 C20 119.6(2) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
N2 C25 C24 123.6(2) . . ?
N2 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?

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
O4 Zn1 O1 C7 -73.28(15) 4_666 . . . ?
N1 Zn1 O1 C7 58.85(15) . . . . ?
N2 Zn1 O1 C7 167.26(14) 2_855 . . . ?
O1 Zn1 N1 C17 117.37(15) . . . . ?
O4 Zn1 N1 C17 -111.28(15) 4_666 . . . ?
N2 Zn1 N1 C17 16.32(16) 2_855 . . . ?
O1 Zn1 N1 C13 -62.48(19) . . . . ?
O4 Zn1 N1 C13 68.87(19) 4_666 . . . ?
N2 Zn1 N1 C13 -163.54(17) 2_855 . . . ?
C6 C1 C2 C3 2.1(3) . . . . ?
C7 C1 C2 C3 -177.74(18) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C8 179.82(18) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C8 C3 C4 C5 178.15(18) . . . . ?
C3 C4 C5 C6 1.8(3) . . . . ?
C3 C4 C5 C9 -176.99(19) . . . . ?
C2 C1 C6 C5 -2.1(3) . . . . ?
C7 C1 C6 C5 177.78(18) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C9 C5 C6 C1 178.92(19) . . . . ?
Zn1 O1 C7 O2 8.3(3) . . . . ?
Zn1 O1 C7 C1 -171.74(13) . . . . ?
C2 C1 C7 O2 -175.2(2) . . . . ?
C6 C1 C7 O2 5.0(3) . . . . ?
C2 C1 C7 O1 4.9(3) . . . . ?
C6 C1 C7 O1 -174.97(18) . . . . ?
Zn1 O4 C8 O3 -0.3(3) 4_565 . . . ?
Zn1 O4 C8 C3 179.07(13) 4_565 . . . ?
C2 C3 C8 O3 17.0(3) . . . . ?
C4 C3 C8 O3 -163.0(2) . . . . ?
C2 C3 C8 O4 -162.36(19) . . . . ?
C4 C3 C8 O4 17.7(3) . . . . ?
C6 C5 C9 C10 -84.2(4) . . . . ?
C4 C5 C9 C10 94.5(4) . . . . ?
C6 C5 C9 C12' 124.1(8) . . . . ?
C4 C5 C9 C12' -57.1(8) . . . . ?
C6 C5 C9 C11' 2.8(8) . . . . ?
C4 C5 C9 C11' -178.5(7) . . . . ?
C6 C5 C9 C10' -116.9(8) . . . . ?
C4 C5 C9 C10' 61.9(8) . . . . ?
C6 C5 C9 C11 36.7(4) . . . . ?
C4 C5 C9 C11 -144.5(3) . . . . ?
C6 C5 C9 C12 154.8(4) . . . . ?
C4 C5 C9 C12 -26.4(4) . . . . ?
C17 N1 C13 C14 -1.6(3) . . . . ?
Zn1 N1 C13 C14 178.26(18) . . . . ?
N1 C13 C14 C15 -0.3(4) . . . . ?
C13 C14 C15 C16 1.9(3) . . . . ?
C13 C14 C15 C18 179.7(2) . . . . ?
C14 C15 C16 C17 -1.7(3) . . . . ?
C18 C15 C16 C17 -179.4(2) . . . . ?
C13 N1 C17 C16 1.8(3) . . . . ?
Zn1 N1 C17 C16 -178.06(16) . . . . ?
C15 C16 C17 N1 -0.2(3) . . . . ?
C16 C15 C18 C19 -25.6(3) . . . . ?
C14 C15 C18 C19 156.8(2) . . . . ?
C15 C18 C19 C20 -67.0(3) . . . . ?
C18 C19 C20 C23 -162.9(2) . . . . ?
C25 N2 C21 C22 -0.8(4) . . . . ?
Zn1 N2 C21 C22 174.5(2) 2_845 . . . ?
N2 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C20 -176.1(3) . . . . ?
C19 C20 C23 C24 3.5(4) . . . . ?
C19 C20 C23 C22 179.6(2) . . . . ?
C22 C23 C24 C25 -1.0(4) . . . . ?
C20 C23 C24 C25 175.2(2) . . . . ?
C21 N2 C25 C24 0.1(3) . . . . ?
Zn1 N2 C25 C24 -175.54(18) 2_845 . . . ?
C23 C24 C25 N2 0.8(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
O5 H1W O4 0.85 2.32 3.172(3) 179.4 .
O5 H2W O3 0.85 2.34 3.189(4) 179.4 1_455

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.047


# Attachment '2.cif'

data_b
_database_code_depnum_ccdc_archive 'CCDC 716144'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H44 N4 O12 Zn2'
_chemical_formula_weight         951.57

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   P2(1)/n

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                   12.7027(8)
_cell_length_b                   20.8321(13)
_cell_length_c                   16.9577(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.8890(10)
_cell_angle_gamma                90.00
_cell_volume                     4374.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    9270
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.27

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1968
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6144
_exptl_absorpt_correction_T_max  0.7660
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28157
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.46
_diffrn_reflns_theta_max         25.50
_reflns_number_total             8145
_reflns_number_gt                6560
_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)+(0.0392P)²+2.4507P] 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_number_reflns         8145
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0850
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.23583(2) 0.421927(12) 0.697899(15) 0.03463(8) Uani 1 1 d . . .
Zn2 Zn 0.41505(2) 0.773007(14) 0.413611(16) 0.04085(9) Uani 1 1 d . . .
O1 O 0.32787(19) 0.44260(11) 0.84190(13) 0.0724(6) Uani 1 1 d . . .
O2 O 0.15920(17) 0.45923(9) 0.77995(10) 0.0551(5) Uani 1 1 d . . .
O3 O -0.00390(15) 0.64681(8) 0.90450(10) 0.0491(4) Uani 1 1 d . . .
O4 O 0.00450(17) 0.64216(10) 1.03541(11) 0.0649(6) Uani 1 1 d . . .
O5 O 0.32783(19) 0.50487(13) 1.13534(12) 0.0843(8) Uani 1 1 d . . .
O6 O 0.45109(17) 0.41402(9) 0.67931(15) 0.0707(6) Uani 1 1 d . . .
O7 O 0.31508(14) 0.48129(9) 0.64554(11) 0.0504(4) Uani 1 1 d . . .
O8 O 0.35226(15) 0.65317(10) 0.44516(12) 0.0624(5) Uani 1 1 d . . .
O9 O 0.50665(15) 0.70687(9) 0.47568(11) 0.0540(5) Uani 1 1 d . . .
O10 O 0.76880(14) 0.54958(10) 0.63359(12) 0.0609(5) Uani 1 1 d . . .
N1 N 0.24941(15) 0.32493(9) 0.71459(11) 0.0355(4) Uani 1 1 d . . .
N2 N 0.59875(16) 0.08237(10) 1.10089(11) 0.0387(5) Uani 1 1 d . . .
N3 N 0.37779(16) 0.75326(10) 0.29220(11) 0.0406(5) Uani 1 1 d . . .
N4 N 0.77077(17) 0.70734(10) -0.05746(12) 0.0457(5) Uani 1 1 d . . .
C1 C 0.2137(2) 0.49488(12) 0.91613(14) 0.0443(6) Uani 1 1 d . . .
C2 C 0.1282(2) 0.53713(12) 0.91050(14) 0.0436(6) Uani 1 1 d . . .
H2 H 0.0821 0.5449 0.8606 0.052 Uiso 1 1 calc R . .
C3 C 0.1110(2) 0.56815(12) 0.97941(14) 0.0416(6) Uani 1 1 d . . .
C4 C 0.1777(2) 0.55380(13) 1.05369(15) 0.0492(6) Uani 1 1 d . . .
H4 H 0.1641 0.5722 1.1004 0.059 Uiso 1 1 calc R . .
C5 C 0.2644(2) 0.51256(14) 1.05938(15) 0.0542(7) Uani 1 1 d . . .
C6 C 0.2838(2) 0.48365(13) 0.99029(15) 0.0514(7) Uani 1 1 d . . .
H6 H 0.3433 0.4570 0.9936 0.062 Uiso 1 1 calc R . .
C7 C 0.2372(3) 0.46290(12) 0.84215(16) 0.0496(7) Uani 1 1 d . . .
C8 C 0.0302(2) 0.62163(12) 0.97399(15) 0.0438(6) Uani 1 1 d . . .
C9 C 0.4324(3) 0.4770(3) 1.1432(2) 0.1131(17) Uani 1 1 d . . .
H9A H 0.4250 0.4324 1.1289 0.170 Uiso 1 1 calc R . .
H9B H 0.4723 0.4812 1.1981 0.170 Uiso 1 1 calc R . .
H9C H 0.4701 0.4988 1.1079 0.170 Uiso 1 1 calc R . .
C10 C 0.48116(18) 0.51183(11) 0.61640(13) 0.0351(5) Uani 1 1 d . . .
C11 C 0.43524(19) 0.56002(11) 0.56355(13) 0.0380(5) Uani 1 1 d . . .
H11 H 0.3605 0.5627 0.5465 0.046 Uiso 1 1 calc R . .
C12 C 0.50010(19) 0.60435(11) 0.53583(14) 0.0388(5) Uani 1 1 d . . .
C13 C 0.6110(2) 0.59939(12) 0.56053(15) 0.0438(6) Uani 1 1 d . . .
H13 H 0.6548 0.6291 0.5422 0.053 Uiso 1 1 calc R . .
C14 C 0.65773(19) 0.55051(12) 0.61244(15) 0.0433(6) Uani 1 1 d . . .
C15 C 0.59279(19) 0.50666(12) 0.64043(14) 0.0406(6) Uani 1 1 d . . .
H15 H 0.6237 0.4739 0.6752 0.049 Uiso 1 1 calc R . .
C16 C 0.4131(2) 0.46459(12) 0.64944(14) 0.0409(6) Uani 1 1 d . . .
C17 C 0.4475(2) 0.65759(12) 0.48114(15) 0.0449(6) Uani 1 1 d . . .
C18 C 0.8182(2) 0.50331(18) 0.6927(2) 0.0825(11) Uani 1 1 d . . .
H18A H 0.7913 0.5087 0.7409 0.124 Uiso 1 1 calc R . .
H18B H 0.8951 0.5093 0.7053 0.124 Uiso 1 1 calc R . .
H18C H 0.8015 0.4609 0.6716 0.124 Uiso 1 1 calc R . .
C19 C 0.3213(2) 0.28833(12) 0.68790(14) 0.0418(6) Uani 1 1 d . . .
H19 H 0.3712 0.3081 0.6632 0.050 Uiso 1 1 calc R . .
C20 C 0.3238(2) 0.22262(12) 0.69586(15) 0.0430(6) Uani 1 1 d . . .
H20 H 0.3745 0.1989 0.6762 0.052 Uiso 1 1 calc R . .
C21 C 0.25095(19) 0.19138(11) 0.73307(13) 0.0369(5) Uani 1 1 d . . .
C22 C 0.1770(2) 0.22963(12) 0.76008(14) 0.0420(6) Uani 1 1 d . . .
H22 H 0.1264 0.2111 0.7851 0.050 Uiso 1 1 calc R . .
C23 C 0.17866(19) 0.29501(12) 0.74977(14) 0.0400(5) Uani 1 1 d . . .
H23 H 0.1281 0.3197 0.7682 0.048 Uiso 1 1 calc R . .
C24 C 0.2571(2) 0.12024(12) 0.74571(15) 0.0475(6) Uani 1 1 d . . .
H24A H 0.2627 0.0993 0.6957 0.057 Uiso 1 1 calc R . .
H24B H 0.1914 0.1054 0.7600 0.057 Uiso 1 1 calc R . .
C25 C 0.3545(2) 0.10157(12) 0.81278(14) 0.0441(6) Uani 1 1 d . . .
H25A H 0.3624 0.0552 0.8139 0.053 Uiso 1 1 calc R . .
H25B H 0.4195 0.1200 0.8010 0.053 Uiso 1 1 calc R . .
C26 C 0.3424(2) 0.12447(15) 0.89422(14) 0.0522(7) Uani 1 1 d . . .
H26A H 0.2752 0.1075 0.9037 0.063 Uiso 1 1 calc R . .
H26B H 0.3360 0.1709 0.8923 0.063 Uiso 1 1 calc R . .
C27 C 0.5020(2) 0.10433(14) 1.10834(15) 0.0500(7) Uani 1 1 d . . .
H27 H 0.4912 0.1115 1.1601 0.060 Uiso 1 1 calc R . .
C28 C 0.4184(2) 0.11672(14) 1.04366(15) 0.0498(7) Uani 1 1 d . . .
H28 H 0.3528 0.1317 1.0522 0.060 Uiso 1 1 calc R . .
C29 C 0.43148(19) 0.10697(12) 0.96555(14) 0.0390(5) Uani 1 1 d . . .
C30 C 0.5301(2) 0.08269(12) 0.95787(14) 0.0426(6) Uani 1 1 d . . .
H30 H 0.5421 0.0742 0.9068 0.051 Uiso 1 1 calc R . .
C31 C 0.6103(2) 0.07111(12) 1.02557(14) 0.0409(6) Uani 1 1 d . . .
H31 H 0.6757 0.0547 1.0187 0.049 Uiso 1 1 calc R . .
C32 C 0.3618(2) 0.80177(13) 0.23898(15) 0.0475(6) Uani 1 1 d . . .
H32 H 0.3696 0.8436 0.2586 0.057 Uiso 1 1 calc R . .
C33 C 0.3347(2) 0.79253(14) 0.15697(15) 0.0497(6) Uani 1 1 d . . .
H33 H 0.3240 0.8277 0.1224 0.060 Uiso 1 1 calc R . .
C34 C 0.3231(2) 0.73109(14) 0.12551(15) 0.0462(6) Uani 1 1 d . . .
C35 C 0.3419(2) 0.68134(14) 0.18011(16) 0.0558(7) Uani 1 1 d . . .
H35 H 0.3367 0.6391 0.1618 0.067 Uiso 1 1 calc R . .
C36 C 0.3686(2) 0.69387(13) 0.26213(16) 0.0523(7) Uani 1 1 d . . .
H36 H 0.3806 0.6594 0.2979 0.063 Uiso 1 1 calc R . .
C37 C 0.2940(2) 0.72112(17) 0.03470(15) 0.0604(8) Uani 1 1 d . . .
H37A H 0.2374 0.7510 0.0105 0.072 Uiso 1 1 calc R . .
H37B H 0.2664 0.6779 0.0229 0.072 Uiso 1 1 calc R . .
C38 C 0.3930(3) 0.73124(17) -0.00303(17) 0.0648(8) Uani 1 1 d . . .
H38A H 0.3688 0.7370 -0.0610 0.078 Uiso 1 1 calc R . .
H38B H 0.4311 0.7698 0.0192 0.078 Uiso 1 1 calc R . .
C39 C 0.4670(3) 0.67584(18) 0.0134(2) 0.0814(10) Uani 1 1 d . . .
H39A H 0.4324 0.6387 -0.0159 0.098 Uiso 1 1 calc R . .
H39B H 0.4820 0.6659 0.0707 0.098 Uiso 1 1 calc R . .
C40 C 0.7655(2) 0.69521(15) 0.01842(16) 0.0564(7) Uani 1 1 d . . .
H40 H 0.8298 0.6920 0.0572 0.068 Uiso 1 1 calc R . .
C41 C 0.6705(2) 0.68719(16) 0.04268(17) 0.0609(8) Uani 1 1 d . . .
H41 H 0.6716 0.6802 0.0970 0.073 Uiso 1 1 calc R . .
C42 C 0.5746(3) 0.68938(17) -0.01213(19) 0.0654(8) Uani 1 1 d . . .
C43 C 0.5792(3) 0.7034(2) -0.0910(2) 0.0894(12) Uani 1 1 d . . .
H43 H 0.5157 0.7068 -0.1306 0.107 Uiso 1 1 calc R . .
C44 C 0.6777(2) 0.71248(18) -0.11140(18) 0.0716(10) Uani 1 1 d . . .
H44 H 0.6788 0.7225 -0.1647 0.086 Uiso 1 1 calc R . .
O11 O 0.0546(3) 0.75408(18) 0.1766(2) 0.1397(12) Uani 1 1 d . . .
H1W H 0.0711 0.7194 0.2022 0.210 Uiso 1 1 d R . .
H2W H 0.0679 0.7489 0.1245 0.210 Uiso 1 1 d R . .
O12 O 0.0258(2) 0.60708(14) 0.19345(13) 0.0925(8) Uani 1 1 d . . .
H3W H 0.0182 0.6121 0.1435 0.139 Uiso 1 1 d R . .
H4W H -0.0217 0.5819 0.2026 0.139 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 O7 1.9313(16) . ?
Zn1 O2 2.0228(17) . ?
Zn1 N1 2.0423(19) . ?
Zn1 N2 2.1139(19) 4_565 ?
Zn1 C7 2.587(3) . ?
Zn2 O9 1.9528(18) . ?
Zn2 O3 1.9861(18) 4_675 ?
Zn2 N4 2.042(2) 4_576 ?
Zn2 N3 2.0488(19) . ?
O1 C7 1.228(3) . ?
O2 C7 1.278(3) . ?
O3 C8 1.274(3) . ?
O3 Zn2 1.9862(18) 4_576 ?
O4 C8 1.236(3) . ?
O5 C5 1.368(3) . ?
O5 C9 1.428(4) . ?
O6 C16 1.221(3) . ?
O7 C16 1.280(3) . ?
O8 C17 1.231(3) . ?
O9 C17 1.288(3) . ?
O10 C14 1.376(3) . ?
O10 C18 1.431(3) . ?
N1 C23 1.338(3) . ?
N1 C19 1.344(3) . ?
N2 C31 1.338(3) . ?
N2 C27 1.344(3) . ?
N2 Zn1 2.1140(19) 4_666 ?
N3 C36 1.333(3) . ?
N3 C32 1.340(3) . ?
N4 C40 1.328(3) . ?
N4 C44 1.328(3) . ?
N4 Zn2 2.042(2) 4_675 ?
C1 C2 1.384(3) . ?
C1 C6 1.390(4) . ?
C1 C7 1.508(3) . ?
C2 C3 1.395(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(3) . ?
C3 C8 1.503(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.385(3) . ?
C10 C15 1.389(3) . ?
C10 C16 1.499(3) . ?
C11 C12 1.388(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.381(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.390(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(3) . ?
C15 H15 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.375(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 C24 1.497(3) . ?
C22 C23 1.374(3) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C25 1.532(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.501(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C29 1.505(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.370(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.383(3) . ?
C30 C31 1.376(3) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.370(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(4) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(4) . ?
C34 C37 1.516(3) . ?
C35 C36 1.381(4) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.547(4) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.475(5) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C42 1.549(4) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.369(4) . ?
C40 H40 0.9300 . ?
C41 C42 1.358(4) . ?
C41 H41 0.9300 . ?
C42 C43 1.383(4) . ?
C43 C44 1.383(4) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
O11 H1W 0.8442 . ?
O11 H2W 0.9410 . ?
O12 H3W 0.8376 . ?
O12 H4W 0.8396 . ?

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 O2 116.77(8) . . ?
O7 Zn1 N1 131.35(8) . . ?
O2 Zn1 N1 108.87(7) . . ?
O7 Zn1 N2 95.32(7) . 4_565 ?
O2 Zn1 N2 96.45(8) . 4_565 ?
N1 Zn1 N2 95.47(8) . 4_565 ?
O7 Zn1 C7 109.22(8) . . ?
O2 Zn1 C7 29.03(8) . . ?
N1 Zn1 C7 102.29(8) . . ?
N2 Zn1 C7 125.47(9) 4_565 . ?
O9 Zn2 O3 112.23(8) . 4_675 ?
O9 Zn2 N4 118.09(8) . 4_576 ?
O3 Zn2 N4 111.02(8) 4_675 4_576 ?
O9 Zn2 N3 112.11(8) . . ?
O3 Zn2 N3 95.64(8) 4_675 . ?
N4 Zn2 N3 105.26(8) 4_576 . ?
C7 O2 Zn1 100.80(17) . . ?
C8 O3 Zn2 110.47(16) . 4_576 ?
C5 O5 C9 118.4(2) . . ?
C16 O7 Zn1 113.76(16) . . ?
C17 O9 Zn2 108.32(16) . . ?
C14 O10 C18 117.1(2) . . ?
C23 N1 C19 117.4(2) . . ?
C23 N1 Zn1 118.57(15) . . ?
C19 N1 Zn1 123.88(16) . . ?
C31 N2 C27 116.5(2) . . ?
C31 N2 Zn1 119.25(16) . 4_666 ?
C27 N2 Zn1 123.59(15) . 4_666 ?
C36 N3 C32 117.1(2) . . ?
C36 N3 Zn2 123.47(17) . . ?
C32 N3 Zn2 119.46(17) . . ?
C40 N4 C44 116.9(2) . . ?
C40 N4 Zn2 120.88(18) . 4_675 ?
C44 N4 Zn2 121.82(19) . 4_675 ?
C2 C1 C6 120.3(2) . . ?
C2 C1 C7 121.4(2) . . ?
C6 C1 C7 118.2(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C4 C3 C2 118.9(2) . . ?
C4 C3 C8 119.1(2) . . ?
C2 C3 C8 121.6(2) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
O5 C5 C4 115.5(2) . . ?
O5 C5 C6 124.5(3) . . ?
C4 C5 C6 120.0(2) . . ?
C5 C6 C1 119.5(2) . . ?
C5 C6 H6 120.3 . . ?
C1 C6 H6 120.3 . . ?
O1 C7 O2 122.1(2) . . ?
O1 C7 C1 121.0(3) . . ?
O2 C7 C1 116.9(3) . . ?
O1 C7 Zn1 72.03(15) . . ?
O2 C7 Zn1 50.17(12) . . ?
C1 C7 Zn1 166.3(2) . . ?
O4 C8 O3 122.5(2) . . ?
O4 C8 C3 120.7(2) . . ?
O3 C8 C3 116.7(2) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 120.1(2) . . ?
C11 C10 C16 121.5(2) . . ?
C15 C10 C16 118.4(2) . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 C17 121.7(2) . . ?
C11 C12 C17 119.0(2) . . ?
C12 C13 C14 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
O10 C14 C15 123.8(2) . . ?
O10 C14 C13 116.4(2) . . ?
C15 C14 C13 119.8(2) . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 H15 120.1 . . ?
C10 C15 H15 120.1 . . ?
O6 C16 O7 123.1(2) . . ?
O6 C16 C10 120.9(2) . . ?
O7 C16 C10 116.0(2) . . ?
O8 C17 O9 123.3(2) . . ?
O8 C17 C12 120.2(2) . . ?
O9 C17 C12 116.5(2) . . ?
O10 C18 H18A 109.5 . . ?
O10 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O10 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N1 C19 C20 122.3(2) . . ?
N1 C19 H19 118.9 . . ?
C20 C19 H19 118.9 . . ?
C19 C20 C21 120.5(2) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 116.7(2) . . ?
C22 C21 C24 122.7(2) . . ?
C20 C21 C24 120.6(2) . . ?
C23 C22 C21 119.8(2) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
N1 C23 C22 123.3(2) . . ?
N1 C23 H23 118.3 . . ?
C22 C23 H23 118.3 . . ?
C21 C24 C25 111.4(2) . . ?
C21 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C21 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.8(2) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 107.9 . . ?
C25 C26 C29 116.7(2) . . ?
C25 C26 H26A 108.1 . . ?
C29 C26 H26A 108.1 . . ?
C25 C26 H26B 108.1 . . ?
C29 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
N2 C27 C28 123.4(2) . . ?
N2 C27 H27 118.3 . . ?
C28 C27 H27 118.3 . . ?
C27 C28 C29 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 116.6(2) . . ?
C30 C29 C26 123.1(2) . . ?
C28 C29 C26 120.2(2) . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N2 C31 C30 123.2(2) . . ?
N2 C31 H31 118.4 . . ?
C30 C31 H31 118.4 . . ?
N3 C32 C33 122.9(2) . . ?
N3 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C32 C33 C34 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 116.8(2) . . ?
C35 C34 C37 123.2(3) . . ?
C33 C34 C37 120.0(3) . . ?
C34 C35 C36 120.2(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
N3 C36 C35 122.8(2) . . ?
N3 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
C34 C37 C38 111.4(2) . . ?
C34 C37 H37A 109.3 . . ?
C38 C37 H37A 109.3 . . ?
C34 C37 H37B 109.3 . . ?
C38 C37 H37B 109.3 . . ?
H37A C37 H37B 108.0 . . ?
C39 C38 C37 111.0(3) . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38B 109.4 . . ?
C37 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C38 C39 C42 111.7(3) . . ?
C38 C39 H39A 109.3 . . ?
C42 C39 H39A 109.3 . . ?
C38 C39 H39B 109.3 . . ?
C42 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
N4 C40 C41 123.6(3) . . ?
N4 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C42 C41 C40 120.4(3) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C43 116.4(3) . . ?
C41 C42 C39 121.0(3) . . ?
C43 C42 C39 122.6(3) . . ?
C44 C43 C42 120.4(3) . . ?
C44 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
N4 C44 C43 122.2(3) . . ?
N4 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
H1W O11 H2W 108.0 . . ?
H3W O12 H4W 109.8 . . ?

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
O7 Zn1 O2 C7 -81.41(16) . . . . ?
N1 Zn1 O2 C7 81.24(16) . . . . ?
N2 Zn1 O2 C7 179.29(15) 4_565 . . . ?
O2 Zn1 O7 C16 127.65(17) . . . . ?
N1 Zn1 O7 C16 -30.3(2) . . . . ?
N2 Zn1 O7 C16 -132.37(17) 4_565 . . . ?
C7 Zn1 O7 C16 97.11(18) . . . . ?
O3 Zn2 O9 C17 177.77(16) 4_675 . . . ?
N4 Zn2 O9 C17 46.67(19) 4_576 . . . ?
N3 Zn2 O9 C17 -75.93(18) . . . . ?
O7 Zn1 N1 C23 -176.31(15) . . . . ?
O2 Zn1 N1 C23 24.46(19) . . . . ?
N2 Zn1 N1 C23 -74.28(17) 4_565 . . . ?
C7 Zn1 N1 C23 53.85(19) . . . . ?
O7 Zn1 N1 C19 -0.5(2) . . . . ?
O2 Zn1 N1 C19 -159.76(18) . . . . ?
N2 Zn1 N1 C19 101.49(19) 4_565 . . . ?
C7 Zn1 N1 C19 -130.37(19) . . . . ?
O9 Zn2 N3 C36 30.6(2) . . . . ?
O3 Zn2 N3 C36 147.4(2) 4_675 . . . ?
N4 Zn2 N3 C36 -99.0(2) 4_576 . . . ?
O9 Zn2 N3 C32 -149.14(18) . . . . ?
O3 Zn2 N3 C32 -32.4(2) 4_675 . . . ?
N4 Zn2 N3 C32 81.3(2) 4_576 . . . ?
C6 C1 C2 C3 -0.9(4) . . . . ?
C7 C1 C2 C3 -177.3(2) . . . . ?
C1 C2 C3 C4 -2.8(4) . . . . ?
C1 C2 C3 C8 170.4(2) . . . . ?
C2 C3 C4 C5 4.1(4) . . . . ?
C8 C3 C4 C5 -169.3(3) . . . . ?
C9 O5 C5 C4 -164.1(4) . . . . ?
C9 O5 C5 C6 14.0(5) . . . . ?
C3 C4 C5 O5 176.6(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
O5 C5 C6 C1 179.9(3) . . . . ?
C4 C5 C6 C1 -2.1(4) . . . . ?
C2 C1 C6 C5 3.3(4) . . . . ?
C7 C1 C6 C5 179.8(3) . . . . ?
Zn1 O2 C7 O1 -4.1(3) . . . . ?
Zn1 O2 C7 C1 174.60(18) . . . . ?
C2 C1 C7 O1 156.7(3) . . . . ?
C6 C1 C7 O1 -19.7(4) . . . . ?
C2 C1 C7 O2 -21.9(4) . . . . ?
C6 C1 C7 O2 161.6(2) . . . . ?
C2 C1 C7 Zn1 -4.2(9) . . . . ?
C6 C1 C7 Zn1 179.3(7) . . . . ?
O7 Zn1 C7 O1 -72.84(17) . . . . ?
O2 Zn1 C7 O1 176.4(3) . . . . ?
N1 Zn1 C7 O1 69.54(17) . . . . ?
N2 Zn1 C7 O1 175.51(15) 4_565 . . . ?
O7 Zn1 C7 O2 110.79(16) . . . . ?
N1 Zn1 C7 O2 -106.84(16) . . . . ?
N2 Zn1 C7 O2 -0.87(19) 4_565 . . . ?
O7 Zn1 C7 C1 90.0(8) . . . . ?
O2 Zn1 C7 C1 -20.8(7) . . . . ?
N1 Zn1 C7 C1 -127.6(8) . . . . ?
N2 Zn1 C7 C1 -21.6(8) 4_565 . . . ?
Zn2 O3 C8 O4 7.1(3) 4_576 . . . ?
Zn2 O3 C8 C3 -168.38(17) 4_576 . . . ?
C4 C3 C8 O4 -17.5(4) . . . . ?
C2 C3 C8 O4 169.3(3) . . . . ?
C4 C3 C8 O3 158.1(2) . . . . ?
C2 C3 C8 O3 -15.1(4) . . . . ?
C15 C10 C11 C12 -1.6(3) . . . . ?
C16 C10 C11 C12 178.0(2) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C10 C11 C12 C17 -177.6(2) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C17 C12 C13 C14 178.7(2) . . . . ?
C18 O10 C14 C15 -4.9(4) . . . . ?
C18 O10 C14 C13 174.4(3) . . . . ?
C12 C13 C14 O10 180.0(2) . . . . ?
C12 C13 C14 C15 -0.7(4) . . . . ?
O10 C14 C15 C10 179.3(2) . . . . ?
C13 C14 C15 C10 0.0(4) . . . . ?
C11 C10 C15 C14 1.1(4) . . . . ?
C16 C10 C15 C14 -178.5(2) . . . . ?
Zn1 O7 C16 O6 4.0(3) . . . . ?
Zn1 O7 C16 C10 -174.67(15) . . . . ?
C11 C10 C16 O6 162.1(2) . . . . ?
C15 C10 C16 O6 -18.3(4) . . . . ?
C11 C10 C16 O7 -19.2(3) . . . . ?
C15 C10 C16 O7 160.4(2) . . . . ?
Zn2 O9 C17 O8 6.6(3) . . . . ?
Zn2 O9 C17 C12 -172.41(17) . . . . ?
C13 C12 C17 O8 163.1(3) . . . . ?
C11 C12 C17 O8 -18.4(4) . . . . ?
C13 C12 C17 O9 -17.8(4) . . . . ?
C11 C12 C17 O9 160.7(2) . . . . ?
C23 N1 C19 C20 -0.1(3) . . . . ?
Zn1 N1 C19 C20 -175.90(18) . . . . ?
N1 C19 C20 C21 -0.5(4) . . . . ?
C19 C20 C21 C22 0.7(3) . . . . ?
C19 C20 C21 C24 -176.8(2) . . . . ?
C20 C21 C22 C23 -0.3(3) . . . . ?
C24 C21 C22 C23 177.1(2) . . . . ?
C19 N1 C23 C22 0.5(3) . . . . ?
Zn1 N1 C23 C22 176.51(18) . . . . ?
C21 C22 C23 N1 -0.3(4) . . . . ?
C22 C21 C24 C25 -104.6(3) . . . . ?
C20 C21 C24 C25 72.7(3) . . . . ?
C21 C24 C25 C26 67.4(3) . . . . ?
C24 C25 C26 C29 177.9(2) . . . . ?
C31 N2 C27 C28 -1.6(4) . . . . ?
Zn1 N2 C27 C28 169.2(2) 4_666 . . . ?
N2 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 2.1(4) . . . . ?
C27 C28 C29 C26 -176.1(3) . . . . ?
C25 C26 C29 C30 12.8(4) . . . . ?
C25 C26 C29 C28 -169.2(2) . . . . ?
C28 C29 C30 C31 -1.8(4) . . . . ?
C26 C29 C30 C31 176.3(2) . . . . ?
C27 N2 C31 C30 1.9(4) . . . . ?
Zn1 N2 C31 C30 -169.36(19) 4_666 . . . ?
C29 C30 C31 N2 -0.2(4) . . . . ?
C36 N3 C32 C33 1.5(4) . . . . ?
Zn2 N3 C32 C33 -178.7(2) . . . . ?
N3 C32 C33 C34 -0.4(4) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C32 C33 C34 C37 -179.5(2) . . . . ?
C33 C34 C35 C36 1.5(4) . . . . ?
C37 C34 C35 C36 179.7(3) . . . . ?
C32 N3 C36 C35 -1.2(4) . . . . ?
Zn2 N3 C36 C35 179.1(2) . . . . ?
C34 C35 C36 N3 -0.3(4) . . . . ?
C35 C34 C37 C38 -100.8(3) . . . . ?
C33 C34 C37 C38 77.4(3) . . . . ?
C34 C37 C38 C39 75.6(4) . . . . ?
C37 C38 C39 C42 -171.1(3) . . . . ?
C44 N4 C40 C41 0.8(5) . . . . ?
Zn2 N4 C40 C41 174.2(2) 4_675 . . . ?
N4 C40 C41 C42 2.2(5) . . . . ?
C40 C41 C42 C43 -3.4(5) . . . . ?
C40 C41 C42 C39 175.8(3) . . . . ?
C38 C39 C42 C41 120.2(4) . . . . ?
C38 C39 C42 C43 -60.6(5) . . . . ?
C41 C42 C43 C44 2.0(6) . . . . ?
C39 C42 C43 C44 -177.3(4) . . . . ?
C40 N4 C44 C43 -2.3(5) . . . . ?
Zn2 N4 C44 C43 -175.6(3) 4_675 . . . ?
C42 C43 C44 N4 0.9(6) . . . . ?

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
O12 H3W O4 0.84 1.91 2.733(3) 167.9 1_554
O11 H1W O12 0.84 2.41 3.105(5) 140.4 .
O12 H4W O2 0.84 2.03 2.847(3) 165.8 3_566
O11 H2W O9 0.94 2.64 3.423(4) 141.4 4_575

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.539
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.048

