# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       liujunm@mail.sysu.edu.cn
_publ_contact_author_name        'Junmin Liu'
loop_
_publ_author_name
'Guobi Li'
'Jianrong He'
'Junmin Liu'
'Cheng-Yong Su'

#============================#
data_2
_database_code_depnum_ccdc_archive 'CCDC 806145'
#TrackingRef '- CEC.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H28 Cl2 N8 O12 Zn'
_chemical_formula_weight         876.91

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'
Cl Cl 0.1484 0.1585 '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                   14.0366(5)
_cell_length_b                   8.0126(3)
_cell_length_c                   17.4970(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.200(4)
_cell_angle_gamma                90.00
_cell_volume                     1947.76(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3838
_cell_measurement_theta_min      2.7946
_cell_measurement_theta_max      29.5757

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90515
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            10587
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         26.00
_reflns_number_total             3734
_reflns_number_gt                2173
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.1744P)^2^+0.0000P] 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    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3734
_refine_ls_number_parameters     283
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1205
_refine_ls_R_factor_gt           0.0765
_refine_ls_wR_factor_ref         0.2725
_refine_ls_wR_factor_gt          0.2254
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.090
_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 0.4532(4) -0.0791(7) 0.1606(3) 0.0390(12) Uani 1 1 d . . .
H1A H 0.5067 -0.0118 0.1750 0.047 Uiso 1 1 calc R . .
C2 C 0.4129(4) -0.1560(6) 0.2173(3) 0.0395(12) Uani 1 1 d . . .
H2A H 0.4384 -0.1399 0.2688 0.047 Uiso 1 1 calc R . .
C3 C 0.3331(3) -0.2590(6) 0.1981(3) 0.0352(11) Uani 1 1 d . . .
C4 C 0.2971(4) -0.2704(7) 0.1195(3) 0.0412(13) Uani 1 1 d . . .
H4A H 0.2428 -0.3347 0.1034 0.049 Uiso 1 1 calc R . .
C5 C 0.3415(4) -0.1875(7) 0.0668(3) 0.0450(13) Uani 1 1 d . . .
H5A H 0.3157 -0.1959 0.0150 0.054 Uiso 1 1 calc R . .
C6 C 0.2863(4) -0.3536(7) 0.2572(3) 0.0387(12) Uani 1 1 d . . .
H6A H 0.2329 -0.2882 0.2705 0.046 Uiso 1 1 calc R . .
H6B H 0.2603 -0.4570 0.2342 0.046 Uiso 1 1 calc R . .
C7 C 0.3586(4) -0.2765(6) 0.3888(3) 0.0379(12) Uani 1 1 d . . .
C8 C 0.4221(4) -0.3240(6) 0.4603(3) 0.0344(11) Uani 1 1 d . . .
C12 C 0.4346(4) -0.2141(7) 0.5223(3) 0.0441(14) Uani 1 1 d . . .
H12 H 0.4047 -0.1104 0.5180 0.053 Uiso 1 1 calc R . .
C10 C 0.4618(3) -0.5890(6) 0.4022(3) 0.0343(11) Uani 1 1 d . . .
C11 C 0.4049(4) -0.5391(7) 0.3285(3) 0.0359(12) Uani 1 1 d . . .
C9 C 0.4702(4) -0.4774(6) 0.4652(3) 0.0317(11) Uani 1 1 d . . .
C14 C 0.5314(4) 0.3528(9) 0.0970(4) 0.0503(15) Uani 1 1 d . . .
C15 C 0.5484(6) 0.5027(8) 0.1436(6) 0.070(2) Uani 1 1 d D . .
C16 C 0.6968(5) -0.1248(8) 0.1116(4) 0.0561(16) Uani 1 1 d . . .
C17 C 0.7764(6) -0.1684(12) 0.1671(6) 0.081(2) Uani 1 1 d D . .
C13 C 0.5083(4) -0.7414(7) 0.4094(3) 0.0428(13) Uani 1 1 d . . .
H13 H 0.5013 -0.8151 0.3679 0.051 Uiso 1 1 calc R . .
O1 O 0.3137(3) -0.1470(5) 0.3812(2) 0.0601(12) Uani 1 1 d . . .
O2 O 0.4029(3) -0.6216(5) 0.2696(2) 0.0440(9) Uani 1 1 d . . .
O6 O 0.8497(7) 0.2975(16) 0.0569(5) 0.177(4) Uani 1 1 d . . .
O5 O 0.8989(6) 0.1738(8) 0.1755(6) 0.147(4) Uani 1 1 d . . .
O4 O 0.8828(7) 0.4479(9) 0.1720(7) 0.203(6) Uani 1 1 d . . .
O3 O 0.7509(5) 0.2913(17) 0.1424(6) 0.191(6) Uani 1 1 d . . .
N1 N 0.4209(3) -0.0939(5) 0.0856(2) 0.0379(10) Uani 1 1 d . . .
N2 N 0.3511(3) -0.3926(5) 0.3279(2) 0.0351(10) Uani 1 1 d . . .
N3 N 0.5181(4) 0.2357(6) 0.0613(3) 0.0560(14) Uani 1 1 d . . .
N4 N 0.6322(4) -0.0897(7) 0.0672(3) 0.0568(14) Uani 1 1 d . . .
Cl1 Cl 0.84512(11) 0.30340(19) 0.13717(10) 0.0564(5) Uani 1 1 d . . .
Zn1 Zn 0.5000 0.0000 0.0000 0.0432(4) Uani 1 2 d S . .
H15C H 0.540(5) 0.606(6) 0.117(4) 0.10(3) Uiso 1 1 d D . .
H15B H 0.521(6) 0.507(9) 0.191(3) 0.13(4) Uiso 1 1 d D . .
H15A H 0.617(2) 0.482(10) 0.158(5) 0.14(5) Uiso 1 1 d D . .
H17B H 0.834(3) -0.101(7) 0.179(5) 0.12(3) Uiso 1 1 d D . .
H17A H 0.798(5) -0.279(5) 0.153(5) 0.11(3) Uiso 1 1 d D . .
H17C H 0.750(7) -0.183(11) 0.215(3) 0.19(6) Uiso 1 1 d 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 0.040(3) 0.036(3) 0.040(3) -0.001(2) 0.003(2) -0.002(2)
C2 0.044(3) 0.040(3) 0.033(3) 0.004(2) 0.001(2) -0.003(2)
C3 0.034(3) 0.041(3) 0.030(3) 0.005(2) 0.001(2) 0.001(2)
C4 0.040(3) 0.045(3) 0.036(3) 0.002(3) -0.002(2) -0.014(2)
C5 0.052(3) 0.047(3) 0.035(3) 0.002(3) 0.000(3) -0.008(3)
C6 0.037(3) 0.044(3) 0.034(3) 0.009(2) 0.000(2) 0.006(2)
C7 0.046(3) 0.034(3) 0.033(3) 0.003(2) 0.002(2) 0.004(2)
C8 0.041(3) 0.034(3) 0.028(3) 0.006(2) 0.005(2) 0.002(2)
C12 0.053(3) 0.039(3) 0.037(3) -0.003(3) -0.004(3) 0.017(2)
C10 0.032(2) 0.041(3) 0.031(3) -0.002(2) 0.008(2) 0.003(2)
C11 0.037(3) 0.039(3) 0.032(3) 0.001(2) 0.006(2) -0.003(2)
C9 0.031(2) 0.043(3) 0.021(2) 0.000(2) 0.004(2) 0.002(2)
C14 0.046(3) 0.056(4) 0.051(4) 0.003(3) 0.011(3) -0.004(3)
C15 0.078(5) 0.050(4) 0.089(6) -0.022(4) 0.035(5) -0.006(3)
C16 0.060(4) 0.054(4) 0.057(4) 0.011(3) 0.019(3) 0.000(3)
C17 0.057(4) 0.091(6) 0.092(7) 0.021(5) 0.000(4) -0.001(4)
C13 0.058(3) 0.039(3) 0.031(3) -0.005(2) 0.005(3) 0.004(2)
O1 0.075(3) 0.060(3) 0.041(2) 0.001(2) -0.005(2) 0.034(2)
O2 0.047(2) 0.051(2) 0.032(2) 0.0046(19) -0.0021(17) -0.0009(17)
O6 0.152(7) 0.288(13) 0.087(6) -0.015(7) 0.004(5) -0.006(8)
O5 0.161(7) 0.071(4) 0.181(8) 0.029(5) -0.073(6) -0.001(4)
O4 0.207(9) 0.075(4) 0.265(11) 0.053(6) -0.173(9) -0.051(5)
O3 0.055(4) 0.355(16) 0.162(8) -0.110(9) 0.006(4) 0.020(6)
N1 0.041(2) 0.042(3) 0.030(2) 0.002(2) 0.0004(19) -0.0070(18)
N2 0.037(2) 0.035(2) 0.032(2) 0.0053(19) 0.0022(18) 0.0008(17)
N3 0.068(3) 0.048(3) 0.054(3) -0.016(3) 0.015(3) -0.018(3)
N4 0.056(3) 0.058(3) 0.056(3) 0.016(3) 0.006(3) -0.003(3)
Cl1 0.0516(9) 0.0574(10) 0.0583(10) 0.0065(8) 0.0018(7) -0.0034(7)
Zn1 0.0511(6) 0.0420(6) 0.0359(6) 0.0019(4) 0.0040(4) -0.0091(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.330(7) . ?
C1 C2 1.358(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.393(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.398(7) . ?
C3 C6 1.506(7) . ?
C4 C5 1.358(8) . ?
C4 H4A 0.9300 . ?
C5 N1 1.344(7) . ?
C5 H5A 0.9300 . ?
C6 N2 1.462(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O1 1.211(6) . ?
C7 N2 1.407(7) . ?
C7 C8 1.479(7) . ?
C8 C12 1.388(7) . ?
C8 C9 1.399(7) . ?
C12 C13 1.387(7) 3_646 ?
C12 H12 0.9300 . ?
C10 C13 1.382(7) . ?
C10 C9 1.410(7) . ?
C10 C11 1.473(7) . ?
C11 O2 1.221(6) . ?
C11 N2 1.395(7) . ?
C9 C9 1.423(10) 3_646 ?
C14 N3 1.128(8) . ?
C14 C15 1.452(10) . ?
C15 H15C 0.950(19) . ?
C15 H15B 0.961(19) . ?
C15 H15A 0.97(2) . ?
C16 N4 1.142(8) . ?
C16 C17 1.415(10) . ?
C17 H17B 0.97(2) . ?
C17 H17A 0.98(2) . ?
C17 H17C 0.97(2) . ?
C13 C12 1.387(7) 3_646 ?
C13 H13 0.9300 . ?
O6 Cl1 1.417(9) . ?
O5 Cl1 1.397(6) . ?
O4 Cl1 1.378(8) . ?
O3 Cl1 1.343(7) . ?
N1 Zn1 2.125(4) . ?
N3 Zn1 2.169(5) . ?
N4 Zn1 2.172(5) . ?
Zn1 N1 2.125(4) 3_655 ?
Zn1 N3 2.169(5) 3_655 ?
Zn1 N4 2.172(5) 3_655 ?

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 124.1(5) . . ?
N1 C1 H1A 117.9 . . ?
C2 C1 H1A 117.9 . . ?
C1 C2 C3 119.8(5) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 H2A 120.1 . . ?
C4 C3 C2 116.2(5) . . ?
C4 C3 C6 120.7(4) . . ?
C2 C3 C6 123.1(5) . . ?
C5 C4 C3 119.9(5) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C5 C4 123.5(5) . . ?
N1 C5 H5A 118.3 . . ?
C4 C5 H5A 118.3 . . ?
N2 C6 C3 114.2(4) . . ?
N2 C6 H6A 108.7 . . ?
C3 C6 H6A 108.7 . . ?
N2 C6 H6B 108.7 . . ?
C3 C6 H6B 108.7 . . ?
H6A C6 H6B 107.6 . . ?
O1 C7 N2 120.1(5) . . ?
O1 C7 C8 123.7(5) . . ?
N2 C7 C8 116.2(4) . . ?
C12 C8 C9 120.2(4) . . ?
C12 C8 C7 119.4(4) . . ?
C9 C8 C7 120.3(5) . . ?
C13 C12 C8 120.3(5) 3_646 . ?
C13 C12 H12 119.9 3_646 . ?
C8 C12 H12 119.9 . . ?
C13 C10 C9 120.3(5) . . ?
C13 C10 C11 120.6(5) . . ?
C9 C10 C11 119.1(4) . . ?
O2 C11 N2 120.2(5) . . ?
O2 C11 C10 122.4(5) . . ?
N2 C11 C10 117.4(5) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 C9 119.6(6) . 3_646 ?
C10 C9 C9 118.7(6) . 3_646 ?
N3 C14 C15 179.5(8) . . ?
C14 C15 H15C 116(5) . . ?
C14 C15 H15B 117(5) . . ?
H15C C15 H15B 111(3) . . ?
C14 C15 H15A 94(6) . . ?
H15C C15 H15A 109(3) . . ?
H15B C15 H15A 107(3) . . ?
N4 C16 C17 179.6(8) . . ?
C16 C17 H17B 124(5) . . ?
C16 C17 H17A 107(5) . . ?
H17B C17 H17A 106(3) . . ?
C16 C17 H17C 105(6) . . ?
H17B C17 H17C 107(3) . . ?
H17A C17 H17C 107(3) . . ?
C10 C13 C12 120.8(5) . 3_646 ?
C10 C13 H13 119.6 . . ?
C12 C13 H13 119.6 3_646 . ?
C1 N1 C5 116.4(5) . . ?
C1 N1 Zn1 121.6(3) . . ?
C5 N1 Zn1 121.6(3) . . ?
C11 N2 C7 124.7(4) . . ?
C11 N2 C6 117.2(4) . . ?
C7 N2 C6 118.0(4) . . ?
C14 N3 Zn1 175.3(5) . . ?
C16 N4 Zn1 169.6(6) . . ?
O3 Cl1 O4 110.5(8) . . ?
O3 Cl1 O5 112.6(7) . . ?
O4 Cl1 O5 105.3(4) . . ?
O3 Cl1 O6 104.4(6) . . ?
O4 Cl1 O6 113.5(8) . . ?
O5 Cl1 O6 110.7(7) . . ?
N1 Zn1 N1 180.0(2) . 3_655 ?
N1 Zn1 N3 90.25(18) . 3_655 ?
N1 Zn1 N3 89.75(18) 3_655 3_655 ?
N1 Zn1 N3 89.75(18) . . ?
N1 Zn1 N3 90.25(18) 3_655 . ?
N3 Zn1 N3 180.0(3) 3_655 . ?
N1 Zn1 N4 90.39(18) . 3_655 ?
N1 Zn1 N4 89.61(18) 3_655 3_655 ?
N3 Zn1 N4 89.4(2) 3_655 3_655 ?
N3 Zn1 N4 90.6(2) . 3_655 ?
N1 Zn1 N4 89.61(18) . . ?
N1 Zn1 N4 90.39(18) 3_655 . ?
N3 Zn1 N4 90.6(2) 3_655 . ?
N3 Zn1 N4 89.4(2) . . ?
N4 Zn1 N4 180.0(4) 3_655 . ?

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 0.6(8) . . . . ?
C1 C2 C3 C4 -2.6(8) . . . . ?
C1 C2 C3 C6 177.8(5) . . . . ?
C2 C3 C4 C5 1.9(8) . . . . ?
C6 C3 C4 C5 -178.4(5) . . . . ?
C3 C4 C5 N1 0.9(9) . . . . ?
C4 C3 C6 N2 153.8(5) . . . . ?
C2 C3 C6 N2 -26.6(7) . . . . ?
O1 C7 C8 C12 -2.1(9) . . . . ?
N2 C7 C8 C12 178.6(5) . . . . ?
O1 C7 C8 C9 178.8(5) . . . . ?
N2 C7 C8 C9 -0.5(7) . . . . ?
C9 C8 C12 C13 -2.7(9) . . . 3_646 ?
C7 C8 C12 C13 178.1(5) . . . 3_646 ?
C13 C10 C11 O2 -6.4(8) . . . . ?
C9 C10 C11 O2 172.1(5) . . . . ?
C13 C10 C11 N2 172.9(5) . . . . ?
C9 C10 C11 N2 -8.7(7) . . . . ?
C12 C8 C9 C10 -177.6(5) . . . . ?
C7 C8 C9 C10 1.5(8) . . . . ?
C12 C8 C9 C9 1.9(9) . . . 3_646 ?
C7 C8 C9 C9 -178.9(6) . . . 3_646 ?
C13 C10 C9 C8 -178.4(5) . . . . ?
C11 C10 C9 C8 3.1(7) . . . . ?
C13 C10 C9 C9 2.0(9) . . . 3_646 ?
C11 C10 C9 C9 -176.5(6) . . . 3_646 ?
C9 C10 C13 C12 -1.2(8) . . . 3_646 ?
C11 C10 C13 C12 177.2(5) . . . 3_646 ?
C2 C1 N1 C5 2.2(8) . . . . ?
C2 C1 N1 Zn1 -170.5(4) . . . . ?
C4 C5 N1 C1 -2.9(8) . . . . ?
C4 C5 N1 Zn1 169.8(5) . . . . ?
O2 C11 N2 C7 -170.5(5) . . . . ?
C10 C11 N2 C7 10.2(7) . . . . ?
O2 C11 N2 C6 6.1(7) . . . . ?
C10 C11 N2 C6 -173.2(4) . . . . ?
O1 C7 N2 C11 175.0(5) . . . . ?
C8 C7 N2 C11 -5.7(7) . . . . ?
O1 C7 N2 C6 -1.5(8) . . . . ?
C8 C7 N2 C6 177.8(4) . . . . ?
C3 C6 N2 C11 -86.7(6) . . . . ?
C3 C6 N2 C7 90.1(6) . . . . ?
C15 C14 N3 Zn1 -50(97) . . . . ?
C17 C16 N4 Zn1 36(100) . . . . ?
C1 N1 Zn1 N1 -14(100) . . . 3_655 ?
C5 N1 Zn1 N1 173(100) . . . 3_655 ?
C1 N1 Zn1 N3 131.4(4) . . . 3_655 ?
C5 N1 Zn1 N3 -41.0(4) . . . 3_655 ?
C1 N1 Zn1 N3 -48.6(4) . . . . ?
C5 N1 Zn1 N3 139.0(4) . . . . ?
C1 N1 Zn1 N4 -139.2(4) . . . 3_655 ?
C5 N1 Zn1 N4 48.4(4) . . . 3_655 ?
C1 N1 Zn1 N4 40.8(4) . . . . ?
C5 N1 Zn1 N4 -131.6(4) . . . . ?
C14 N3 Zn1 N1 69(6) . . . . ?
C14 N3 Zn1 N1 -111(6) . . . 3_655 ?
C14 N3 Zn1 N3 -51(69) . . . 3_655 ?
C14 N3 Zn1 N4 159(6) . . . 3_655 ?
C14 N3 Zn1 N4 -21(6) . . . . ?
C16 N4 Zn1 N1 -50(3) . . . . ?
C16 N4 Zn1 N1 130(3) . . . 3_655 ?
C16 N4 Zn1 N3 -140(3) . . . 3_655 ?
C16 N4 Zn1 N3 40(3) . . . . ?
C16 N4 Zn1 N4 -10(22) . . . 3_655 ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.326
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.110

data_1
_database_code_depnum_ccdc_archive 'CCDC 806146'
#TrackingRef '- CEC.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cl2 N4 O6 Zn'
_chemical_formula_weight         616.72

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'
Cl Cl 0.1484 0.1585 '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                   13.440(5)
_cell_length_b                   18.453(5)
_cell_length_c                   11.221(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.950(5)
_cell_angle_gamma                90.00
_cell_volume                     2647.4(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2755
_cell_measurement_theta_min      2.9095
_cell_measurement_theta_max      29.7082

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    1.178
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73375
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(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  'Gemini S Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            11032
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2588
_reflns_number_gt                1678
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.0730P)^2^+0.0000P] 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    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2588
_refine_ls_number_parameters     177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0963
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1430
_refine_ls_wR_factor_gt          0.1282
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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
Zn1 Zn 0.5000 0.71791(3) 0.2500 0.0521(3) Uani 1 2 d S . .
Cl1 Cl 0.47631(11) 0.77599(7) 0.07154(11) 0.0821(4) Uani 1 1 d . . .
O1 O 0.2663(3) 0.37508(16) 0.3167(3) 0.0693(10) Uani 1 1 d . . .
O2 O 0.0853(3) 0.44582(15) -0.0767(3) 0.0626(8) Uani 1 1 d . . .
N1 N 0.3796(3) 0.64442(17) 0.2219(3) 0.0499(9) Uani 1 1 d . . .
N2 N 0.1760(3) 0.41060(16) 0.1199(3) 0.0445(8) Uani 1 1 d . . .
C1 C 0.3044(4) 0.6347(2) 0.1127(4) 0.0560(12) Uani 1 1 d . . .
H1A H 0.3037 0.6649 0.0461 0.067 Uiso 1 1 calc R . .
C2 C 0.2279(4) 0.5825(2) 0.0935(4) 0.0581(12) Uani 1 1 d . . .
H2A H 0.1769 0.5788 0.0159 0.070 Uiso 1 1 calc R . .
C3 C 0.2262(3) 0.5356(2) 0.1884(4) 0.0469(10) Uani 1 1 d . . .
C4 C 0.3044(4) 0.5454(2) 0.3026(4) 0.0551(11) Uani 1 1 d . . .
H4A H 0.3073 0.5152 0.3701 0.066 Uiso 1 1 calc R . .
C5 C 0.3768(4) 0.5994(2) 0.3152(4) 0.0607(12) Uani 1 1 d . . .
H5A H 0.4271 0.6053 0.3929 0.073 Uiso 1 1 calc R . .
C6 C 0.1451(3) 0.4770(2) 0.1719(4) 0.0530(11) Uani 1 1 d . . .
H6A H 0.1356 0.4661 0.2522 0.064 Uiso 1 1 calc R . .
H6B H 0.0788 0.4941 0.1161 0.064 Uiso 1 1 calc R . .
C7 C 0.2388(3) 0.3613(2) 0.2058(3) 0.0486(10) Uani 1 1 d . . .
C8 C 0.2700(3) 0.29459(19) 0.1539(3) 0.0422(9) Uani 1 1 d . . .
C9 C 0.2345(3) 0.28170(18) 0.0236(3) 0.0402(9) Uani 1 1 d . . .
C10 C 0.1693(3) 0.33204(19) -0.0588(3) 0.0387(9) Uani 1 1 d . . .
C11 C 0.1382(3) 0.4000(2) -0.0097(3) 0.0458(10) Uani 1 1 d . . .
C12 C 0.3338(3) 0.2449(2) 0.2336(3) 0.0484(10) Uani 1 1 d . . .
H17A H 0.3562 0.2533 0.3196 0.058 Uiso 1 1 calc R . .
C13 C 0.1354(3) 0.3180(2) -0.1855(3) 0.0467(10) Uani 1 1 d . . .
H13A H 0.0914 0.3508 -0.2396 0.056 Uiso 1 1 calc R . .
O1W O 0.0322(7) 0.0678(4) 0.8452(9) 0.256(4) 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
Zn1 0.0583(5) 0.0505(4) 0.0426(4) 0.000 0.0085(3) 0.000
Cl1 0.0790(9) 0.0960(9) 0.0581(7) 0.0262(6) 0.0017(7) -0.0202(7)
O1 0.101(3) 0.0638(19) 0.0388(16) -0.0045(13) 0.0156(17) 0.0119(18)
O2 0.072(2) 0.0580(18) 0.0527(17) 0.0076(14) 0.0112(16) 0.0175(16)
N1 0.059(2) 0.0493(19) 0.0355(18) 0.0014(14) 0.0062(16) -0.0002(16)
N2 0.050(2) 0.0396(17) 0.0419(18) -0.0010(14) 0.0106(15) 0.0007(15)
C1 0.072(3) 0.052(3) 0.040(2) 0.0059(18) 0.011(2) -0.003(2)
C2 0.073(3) 0.054(3) 0.038(2) -0.0044(18) 0.003(2) -0.001(2)
C3 0.053(3) 0.043(2) 0.045(2) -0.0059(18) 0.016(2) 0.0085(19)
C4 0.056(3) 0.061(3) 0.046(2) 0.0095(19) 0.010(2) 0.003(2)
C5 0.058(3) 0.069(3) 0.045(2) 0.000(2) 0.001(2) -0.006(2)
C6 0.053(3) 0.058(3) 0.049(2) -0.0077(19) 0.016(2) 0.006(2)
C7 0.059(3) 0.049(2) 0.037(2) -0.0009(17) 0.014(2) -0.002(2)
C8 0.044(2) 0.046(2) 0.035(2) 0.0005(16) 0.0106(18) -0.0019(17)
C9 0.041(2) 0.044(2) 0.0355(19) 0.0024(16) 0.0106(17) -0.0041(18)
C10 0.039(2) 0.041(2) 0.0334(19) 0.0027(15) 0.0068(17) -0.0015(16)
C11 0.047(2) 0.047(2) 0.043(2) 0.0063(18) 0.013(2) 0.0004(19)
C12 0.055(3) 0.052(2) 0.0319(19) 0.0018(17) 0.0040(19) -0.004(2)
C13 0.048(3) 0.048(2) 0.036(2) 0.0062(17) 0.0007(19) -0.0021(19)
O1W 0.197(9) 0.234(7) 0.364(12) -0.066(7) 0.126(9) -0.074(6)

_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 N1 2.060(4) . ?
Zn1 N1 2.060(4) 2_655 ?
Zn1 Cl1 2.2061(14) 2_655 ?
Zn1 Cl1 2.2061(14) . ?
O1 C7 1.211(4) . ?
O2 C11 1.206(4) . ?
N1 C1 1.339(5) . ?
N1 C5 1.347(5) . ?
N2 C11 1.398(5) . ?
N2 C7 1.403(5) . ?
N2 C6 1.471(5) . ?
C1 C2 1.377(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.396(5) . ?
C3 C6 1.506(6) . ?
C4 C5 1.370(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.477(5) . ?
C8 C12 1.380(5) . ?
C8 C9 1.412(5) . ?
C9 C9 1.399(7) 7 ?
C9 C10 1.409(5) . ?
C10 C13 1.377(5) . ?
C10 C11 1.481(5) . ?
C12 C13 1.395(5) 7 ?
C12 H17A 0.9300 . ?
C13 C12 1.395(5) 7 ?
C13 H13A 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
N1 Zn1 N1 97.66(19) . 2_655 ?
N1 Zn1 Cl1 110.23(10) . 2_655 ?
N1 Zn1 Cl1 107.09(9) 2_655 2_655 ?
N1 Zn1 Cl1 107.09(9) . . ?
N1 Zn1 Cl1 110.23(10) 2_655 . ?
Cl1 Zn1 Cl1 121.87(8) 2_655 . ?
C1 N1 C5 115.8(4) . . ?
C1 N1 Zn1 124.4(3) . . ?
C5 N1 Zn1 119.7(3) . . ?
C11 N2 C7 124.9(3) . . ?
C11 N2 C6 118.2(3) . . ?
C7 N2 C6 116.8(3) . . ?
N1 C1 C2 123.6(4) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 120.5(4) . . ?
C3 C2 H2A 119.7 . . ?
C1 C2 H2A 119.7 . . ?
C2 C3 C4 116.2(4) . . ?
C2 C3 C6 122.6(4) . . ?
C4 C3 C6 121.1(4) . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4A 120.1 . . ?
C3 C4 H4A 120.1 . . ?
N1 C5 C4 123.9(4) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
N2 C6 C3 111.4(3) . . ?
N2 C6 H6A 109.4 . . ?
C3 C6 H6A 109.4 . . ?
N2 C6 H6B 109.4 . . ?
C3 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
O1 C7 N2 119.9(4) . . ?
O1 C7 C8 123.1(4) . . ?
N2 C7 C8 117.0(3) . . ?
C12 C8 C9 120.3(3) . . ?
C12 C8 C7 119.6(3) . . ?
C9 C8 C7 120.1(3) . . ?
C9 C9 C10 120.1(4) 7 . ?
C9 C9 C8 119.1(4) 7 . ?
C10 C9 C8 120.8(3) . . ?
C13 C10 C9 119.6(3) . . ?
C13 C10 C11 120.2(3) . . ?
C9 C10 C11 120.3(3) . . ?
O2 C11 N2 120.4(4) . . ?
O2 C11 C10 122.7(3) . . ?
N2 C11 C10 116.8(3) . . ?
C8 C12 C13 120.0(3) . 7 ?
C8 C12 H17A 120.0 . . ?
C13 C12 H17A 120.0 7 . ?
C10 C13 C12 120.9(3) . 7 ?
C10 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 7 . ?

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 Zn1 N1 C1 -112.5(4) 2_655 . . . ?
Cl1 Zn1 N1 C1 136.1(3) 2_655 . . . ?
Cl1 Zn1 N1 C1 1.5(4) . . . . ?
N1 Zn1 N1 C5 63.6(3) 2_655 . . . ?
Cl1 Zn1 N1 C5 -47.9(3) 2_655 . . . ?
Cl1 Zn1 N1 C5 177.5(3) . . . . ?
C5 N1 C1 C2 -0.1(6) . . . . ?
Zn1 N1 C1 C2 176.1(3) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
C1 C2 C3 C6 -179.2(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C6 C3 C4 C5 -179.6(4) . . . . ?
C1 N1 C5 C4 1.3(6) . . . . ?
Zn1 N1 C5 C4 -175.1(4) . . . . ?
C3 C4 C5 N1 -1.3(7) . . . . ?
C11 N2 C6 C3 -95.2(4) . . . . ?
C7 N2 C6 C3 87.1(4) . . . . ?
C2 C3 C6 N2 86.0(5) . . . . ?
C4 C3 C6 N2 -94.2(4) . . . . ?
C11 N2 C7 O1 -178.9(4) . . . . ?
C6 N2 C7 O1 -1.3(6) . . . . ?
C11 N2 C7 C8 2.5(6) . . . . ?
C6 N2 C7 C8 -180.0(4) . . . . ?
O1 C7 C8 C12 -0.1(7) . . . . ?
N2 C7 C8 C12 178.5(4) . . . . ?
O1 C7 C8 C9 179.6(4) . . . . ?
N2 C7 C8 C9 -1.8(6) . . . . ?
C12 C8 C9 C9 -0.6(7) . . . 7 ?
C7 C8 C9 C9 179.7(4) . . . 7 ?
C12 C8 C9 C10 180.0(4) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
C9 C9 C10 C13 0.8(7) 7 . . . ?
C8 C9 C10 C13 -179.8(4) . . . . ?
C9 C9 C10 C11 -178.6(4) 7 . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C7 N2 C11 O2 -179.3(4) . . . . ?
C6 N2 C11 O2 3.2(6) . . . . ?
C7 N2 C11 C10 -1.5(6) . . . . ?
C6 N2 C11 C10 -179.0(3) . . . . ?
C13 C10 C11 O2 -1.9(6) . . . . ?
C9 C10 C11 O2 177.5(4) . . . . ?
C13 C10 C11 N2 -179.7(3) . . . . ?
C9 C10 C11 N2 -0.3(6) . . . . ?
C9 C8 C12 C13 0.9(6) . . . 7 ?
C7 C8 C12 C13 -179.4(4) . . . 7 ?
C9 C10 C13 C12 -1.1(6) . . . 7 ?
C11 C10 C13 C12 178.3(4) . . . 7 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.062

#============================#
data_3
_database_code_depnum_ccdc_archive 'CCDC 829480'
#TrackingRef '- CEC.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 F6 N4 O17 S2 Zn'
_chemical_formula_weight         932.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5441(6)
_cell_length_b                   9.5798(7)
_cell_length_c                   12.6628(9)
_cell_angle_alpha                71.189(6)
_cell_angle_beta                 87.143(6)
_cell_angle_gamma                78.616(6)
_cell_volume                     961.69(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3189
_cell_measurement_theta_min      3.6849
_cell_measurement_theta_max      62.4049

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_exptl_absorpt_coefficient_mu    2.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59849
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   'SADABS (Bruker 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxfor Germini Sl Ultra'
_diffrn_measurement_method       '\w and \p scan'
_diffrn_detector_area_resol_mean 16.0855
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4588
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0345
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         60.00
_reflns_number_total             2836
_reflns_number_gt                2586
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_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 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^)+(0.1286P)^2^+1.5550P] 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    geom
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2836
_refine_ls_number_parameters     289
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0564
_refine_ls_wR_factor_ref         0.1789
_refine_ls_wR_factor_gt          0.1742
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.017
_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
Zn1 Zn 1.0000 -0.5000 0.5000 0.0262(3) Uani 1 2 d S . .
S1 S 0.44323(12) -0.31171(11) 0.27866(8) 0.0309(3) Uani 1 1 d . . .
O2 O 0.9127(3) 0.3917(3) 0.1991(2) 0.0357(7) Uani 1 1 d . . .
O1 O 0.4687(4) 0.1956(3) 0.3195(2) 0.0366(7) Uani 1 1 d . . .
O5 O 0.4009(4) -0.2843(4) 0.3833(3) 0.0433(8) Uani 1 1 d . . .
N2 N 0.6919(4) 0.2897(3) 0.2578(3) 0.0274(7) Uani 1 1 d . . .
O2W O 1.2347(4) -0.4869(4) 0.5249(3) 0.0351(7) Uani 1 1 d . . .
O1W O 1.0538(4) -0.4761(3) 0.3278(2) 0.0339(7) Uani 1 1 d . . .
O4 O 0.6020(4) -0.3934(4) 0.2758(3) 0.0516(9) Uani 1 1 d . . .
O3 O 0.3223(5) -0.3592(5) 0.2322(3) 0.0652(12) Uani 1 1 d . . .
N1 N 0.9251(4) -0.2626(4) 0.4548(3) 0.0282(7) Uani 1 1 d . . .
C9 C 0.5389(5) 0.4576(4) 0.0512(3) 0.0248(8) Uani 1 1 d . . .
C8 C 0.4566(5) 0.3589(4) 0.1331(3) 0.0266(8) Uani 1 1 d . . .
F3 F 0.4852(7) -0.1396(5) 0.0801(3) 0.1122(17) Uani 1 1 d . . .
C10 C 0.6947(5) 0.4725(4) 0.0712(3) 0.0263(8) Uani 1 1 d . . .
F2 F 0.3076(8) -0.0373(5) 0.1761(5) 0.138(2) Uani 1 1 d . . .
C6 C 0.7587(5) 0.2161(4) 0.3720(3) 0.0303(9) Uani 1 1 d . . .
H6A H 0.6776 0.2339 0.4251 0.036 Uiso 1 1 calc R . .
H6B H 0.8473 0.2613 0.3809 0.036 Uiso 1 1 calc R . .
C11 C 0.7773(5) 0.3839(4) 0.1789(3) 0.0286(9) Uani 1 1 d . . .
C5 C 0.8164(5) 0.0482(4) 0.3984(3) 0.0279(9) Uani 1 1 d . . .
C12 C 0.7712(5) 0.5696(4) -0.0092(3) 0.0309(9) Uani 1 1 d . . .
H12 H 0.8738 0.5793 0.0044 0.037 Uiso 1 1 calc R . .
F1 F 0.5569(7) -0.0667(5) 0.2115(5) 0.121(2) Uani 1 1 d . . .
C7 C 0.5358(5) 0.2750(4) 0.2434(3) 0.0277(9) Uani 1 1 d . . .
C1 C 0.7444(5) -0.0517(5) 0.4820(3) 0.0342(9) Uani 1 1 d . . .
H1A H 0.6591 -0.0163 0.5211 0.041 Uiso 1 1 calc R . .
C3 C 0.9954(5) -0.1645(5) 0.3750(3) 0.0334(9) Uani 1 1 d . . .
H3A H 1.0821 -0.2021 0.3380 0.040 Uiso 1 1 calc R . .
C4 C 0.9448(5) -0.0113(5) 0.3456(3) 0.0332(9) Uani 1 1 d . . .
H4A H 0.9972 0.0522 0.2901 0.040 Uiso 1 1 calc R . .
C2 C 0.8006(5) -0.2034(5) 0.5063(3) 0.0340(9) Uani 1 1 d . . .
H2A H 0.7497 -0.2688 0.5615 0.041 Uiso 1 1 calc R . .
C14 C 0.4494(9) -0.1283(7) 0.1812(6) 0.0743(18) Uani 1 1 d . . .
C13 C 0.3065(5) 0.3454(4) 0.1124(3) 0.0305(9) Uani 1 1 d . . .
H13 H 0.2545 0.2797 0.1665 0.037 Uiso 1 1 calc R . .
H1C H 1.126(6) -0.455(6) 0.300(4) 0.037 Uiso 1 1 d . . .
H2C H 1.302(6) -0.548(6) 0.586(4) 0.037 Uiso 1 1 d . . .
H1B H 1.004(6) -0.522(5) 0.286(4) 0.037 Uiso 1 1 d . . .
H2B H 1.294(6) -0.431(6) 0.493(4) 0.037 Uiso 1 1 d . . .
O4W O 0.8705(13) 0.0964(12) 0.0559(7) 0.077(3) Uani 0.50 1 d PU A 1
O4'W O 0.8879(8) 0.8460(8) 0.0939(6) 0.0523(17) Uani 0.50 1 d PU B 2
O3W O 0.9600(12) 0.1375(9) 0.0269(8) 0.068(3) Uani 0.50 1 d PU . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0280(5) 0.0228(4) 0.0261(4) -0.0046(3) 0.0020(3) -0.0065(3)
S1 0.0326(6) 0.0300(6) 0.0296(6) -0.0073(4) 0.0047(4) -0.0095(4)
O2 0.0309(16) 0.0407(17) 0.0347(16) -0.0082(13) -0.0018(12) -0.0105(13)
O1 0.0416(17) 0.0346(16) 0.0266(15) 0.0013(12) 0.0079(12) -0.0119(13)
O5 0.0470(18) 0.0521(19) 0.0363(17) -0.0195(15) 0.0119(14) -0.0164(15)
N2 0.0358(18) 0.0218(16) 0.0227(16) -0.0037(13) 0.0017(13) -0.0076(14)
O2W 0.0318(16) 0.0343(16) 0.0374(17) -0.0049(13) -0.0029(13) -0.0120(13)
O1W 0.0378(17) 0.0378(17) 0.0288(15) -0.0097(13) 0.0054(13) -0.0160(14)
O4 0.050(2) 0.055(2) 0.0420(18) -0.0184(16) -0.0007(15) 0.0133(16)
O3 0.059(2) 0.110(3) 0.050(2) -0.039(2) 0.0174(17) -0.052(2)
N1 0.0291(17) 0.0256(17) 0.0265(17) -0.0037(14) 0.0029(14) -0.0055(14)
C9 0.029(2) 0.0220(18) 0.0225(18) -0.0063(15) 0.0066(15) -0.0069(15)
C8 0.032(2) 0.0218(19) 0.025(2) -0.0046(15) 0.0076(16) -0.0080(16)
F3 0.189(5) 0.084(3) 0.043(2) 0.0093(19) 0.032(2) -0.035(3)
C10 0.028(2) 0.0229(19) 0.027(2) -0.0069(16) 0.0044(16) -0.0060(16)
F2 0.180(6) 0.063(3) 0.115(4) 0.005(3) -0.010(4) 0.054(3)
C6 0.042(2) 0.028(2) 0.0217(19) -0.0061(16) -0.0003(17) -0.0098(18)
C11 0.031(2) 0.026(2) 0.029(2) -0.0097(17) 0.0044(16) -0.0058(16)
C5 0.035(2) 0.026(2) 0.0215(19) -0.0041(16) -0.0021(16) -0.0067(17)
C12 0.027(2) 0.030(2) 0.036(2) -0.0079(18) 0.0048(17) -0.0112(17)
F1 0.179(5) 0.079(3) 0.139(4) -0.050(3) 0.081(4) -0.094(3)
C7 0.031(2) 0.0227(19) 0.027(2) -0.0064(17) 0.0057(16) -0.0045(16)
C1 0.037(2) 0.029(2) 0.031(2) -0.0050(18) 0.0079(17) -0.0027(18)
C3 0.034(2) 0.029(2) 0.033(2) -0.0048(18) 0.0091(17) -0.0068(17)
C4 0.038(2) 0.028(2) 0.029(2) -0.0020(17) 0.0078(17) -0.0107(18)
C2 0.035(2) 0.027(2) 0.033(2) 0.0003(17) 0.0096(17) -0.0084(17)
C14 0.092(5) 0.051(4) 0.064(4) 0.000(3) 0.017(3) -0.009(3)
C13 0.034(2) 0.026(2) 0.027(2) -0.0005(16) 0.0087(16) -0.0116(17)
O4W 0.092(7) 0.089(7) 0.035(4) -0.029(5) -0.007(4) 0.031(6)
O4'W 0.052(4) 0.054(4) 0.048(4) -0.007(3) -0.023(3) -0.011(3)
O3W 0.074(6) 0.044(4) 0.068(6) 0.017(4) 0.002(5) -0.031(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O2W 2.079(3) 2_746 ?
Zn1 O2W 2.079(3) . ?
Zn1 N1 2.129(3) . ?
Zn1 N1 2.129(3) 2_746 ?
Zn1 O1W 2.154(3) . ?
Zn1 O1W 2.154(3) 2_746 ?
S1 O3 1.429(4) . ?
S1 O4 1.431(3) . ?
S1 O5 1.447(3) . ?
S1 C14 1.802(6) . ?
O2 C11 1.219(5) . ?
O1 C7 1.217(5) . ?
N2 C7 1.395(5) . ?
N2 C11 1.397(5) . ?
N2 C6 1.477(5) . ?
O2W H2C 0.95(5) . ?
O2W H2B 0.81(5) . ?
O1W H1C 0.73(5) . ?
O1W H1B 0.95(5) . ?
N1 C2 1.345(5) . ?
N1 C3 1.347(5) . ?
C9 C9 1.405(8) 2_665 ?
C9 C10 1.410(6) . ?
C9 C8 1.423(5) . ?
C8 C13 1.361(6) . ?
C8 C7 1.486(6) . ?
F3 C14 1.335(8) . ?
C10 C12 1.375(6) . ?
C10 C11 1.480(6) . ?
F2 C14 1.336(9) . ?
C6 C5 1.516(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C5 C4 1.379(6) . ?
C5 C1 1.389(6) . ?
C12 C13 1.413(6) 2_665 ?
C12 H12 0.9300 . ?
F1 C14 1.317(9) . ?
C1 C2 1.374(6) . ?
C1 H1A 0.9300 . ?
C3 C4 1.376(6) . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C2 H2A 0.9300 . ?
C13 C12 1.413(6) 2_665 ?
C13 H13 0.9300 . ?
O4W O3W 0.934(12) . ?

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
O2W Zn1 O2W 180.00(18) 2_746 . ?
O2W Zn1 N1 88.01(12) 2_746 . ?
O2W Zn1 N1 91.99(12) . . ?
O2W Zn1 N1 91.99(12) 2_746 2_746 ?
O2W Zn1 N1 88.01(12) . 2_746 ?
N1 Zn1 N1 180.0 . 2_746 ?
O2W Zn1 O1W 91.14(13) 2_746 . ?
O2W Zn1 O1W 88.86(13) . . ?
N1 Zn1 O1W 89.16(12) . . ?
N1 Zn1 O1W 90.84(12) 2_746 . ?
O2W Zn1 O1W 88.86(13) 2_746 2_746 ?
O2W Zn1 O1W 91.14(13) . 2_746 ?
N1 Zn1 O1W 90.84(12) . 2_746 ?
N1 Zn1 O1W 89.16(12) 2_746 2_746 ?
O1W Zn1 O1W 180.00(17) . 2_746 ?
O3 S1 O4 115.2(2) . . ?
O3 S1 O5 114.2(2) . . ?
O4 S1 O5 114.7(2) . . ?
O3 S1 C14 103.1(3) . . ?
O4 S1 C14 103.2(3) . . ?
O5 S1 C14 104.3(3) . . ?
C7 N2 C11 125.2(3) . . ?
C7 N2 C6 115.4(3) . . ?
C11 N2 C6 118.7(3) . . ?
Zn1 O2W H2C 126(3) . . ?
Zn1 O2W H2B 135(4) . . ?
H2C O2W H2B 99(4) . . ?
Zn1 O1W H1C 125(4) . . ?
Zn1 O1W H1B 123(3) . . ?
H1C O1W H1B 109(5) . . ?
C2 N1 C3 116.6(3) . . ?
C2 N1 Zn1 120.0(3) . . ?
C3 N1 Zn1 123.5(3) . . ?
C9 C9 C10 120.0(4) 2_665 . ?
C9 C9 C8 118.6(4) 2_665 . ?
C10 C9 C8 121.4(4) . . ?
C13 C8 C9 120.7(4) . . ?
C13 C8 C7 120.7(3) . . ?
C9 C8 C7 118.5(3) . . ?
C12 C10 C9 120.3(4) . . ?
C12 C10 C11 119.4(4) . . ?
C9 C10 C11 120.3(3) . . ?
N2 C6 C5 112.8(3) . . ?
N2 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
N2 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
O2 C11 N2 120.9(4) . . ?
O2 C11 C10 122.5(4) . . ?
N2 C11 C10 116.6(3) . . ?
C4 C5 C1 117.5(4) . . ?
C4 C5 C6 122.3(4) . . ?
C1 C5 C6 120.1(4) . . ?
C10 C12 C13 119.9(4) . 2_665 ?
C10 C12 H12 120.0 . . ?
C13 C12 H12 120.0 2_665 . ?
O1 C7 N2 120.2(4) . . ?
O1 C7 C8 122.0(4) . . ?
N2 C7 C8 117.8(3) . . ?
C2 C1 C5 119.2(4) . . ?
C2 C1 H1A 120.4 . . ?
C5 C1 H1A 120.4 . . ?
N1 C3 C4 122.9(4) . . ?
N1 C3 H3A 118.5 . . ?
C4 C3 H3A 118.5 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
N1 C2 C1 123.7(4) . . ?
N1 C2 H2A 118.2 . . ?
C1 C2 H2A 118.2 . . ?
F1 C14 F2 107.8(6) . . ?
F1 C14 F3 108.9(6) . . ?
F2 C14 F3 109.1(6) . . ?
F1 C14 S1 111.3(5) . . ?
F2 C14 S1 110.1(5) . . ?
F3 C14 S1 109.6(5) . . ?
C8 C13 C12 120.5(3) . 2_665 ?
C8 C13 H13 119.7 . . ?
C12 C13 H13 119.7 2_665 . ?

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
O2W Zn1 N1 C2 52.4(3) 2_746 . . . ?
O2W Zn1 N1 C2 -127.6(3) . . . . ?
N1 Zn1 N1 C2 -15(100) 2_746 . . . ?
O1W Zn1 N1 C2 143.6(3) . . . . ?
O1W Zn1 N1 C2 -36.4(3) 2_746 . . . ?
O2W Zn1 N1 C3 -127.1(3) 2_746 . . . ?
O2W Zn1 N1 C3 52.9(3) . . . . ?
N1 Zn1 N1 C3 165(100) 2_746 . . . ?
O1W Zn1 N1 C3 -35.9(3) . . . . ?
O1W Zn1 N1 C3 144.1(3) 2_746 . . . ?
C9 C9 C8 C13 0.8(6) 2_665 . . . ?
C10 C9 C8 C13 -179.7(4) . . . . ?
C9 C9 C8 C7 -177.1(4) 2_665 . . . ?
C10 C9 C8 C7 2.5(5) . . . . ?
C9 C9 C10 C12 0.0(7) 2_665 . . . ?
C8 C9 C10 C12 -179.5(4) . . . . ?
C9 C9 C10 C11 179.9(4) 2_665 . . . ?
C8 C9 C10 C11 0.3(6) . . . . ?
C7 N2 C6 C5 79.5(4) . . . . ?
C11 N2 C6 C5 -109.5(4) . . . . ?
C7 N2 C11 O2 178.8(4) . . . . ?
C6 N2 C11 O2 8.7(6) . . . . ?
C7 N2 C11 C10 -1.0(5) . . . . ?
C6 N2 C11 C10 -171.1(3) . . . . ?
C12 C10 C11 O2 -1.1(6) . . . . ?
C9 C10 C11 O2 179.0(4) . . . . ?
C12 C10 C11 N2 178.7(3) . . . . ?
C9 C10 C11 N2 -1.2(5) . . . . ?
N2 C6 C5 C4 66.6(5) . . . . ?
N2 C6 C5 C1 -116.6(4) . . . . ?
C9 C10 C12 C13 -0.2(6) . . . 2_665 ?
C11 C10 C12 C13 180.0(4) . . . 2_665 ?
C11 N2 C7 O1 -176.1(4) . . . . ?
C6 N2 C7 O1 -5.7(5) . . . . ?
C11 N2 C7 C8 3.8(5) . . . . ?
C6 N2 C7 C8 174.2(3) . . . . ?
C13 C8 C7 O1 -2.3(6) . . . . ?
C9 C8 C7 O1 175.5(4) . . . . ?
C13 C8 C7 N2 177.8(4) . . . . ?
C9 C8 C7 N2 -4.4(5) . . . . ?
C4 C5 C1 C2 -1.6(6) . . . . ?
C6 C5 C1 C2 -178.6(4) . . . . ?
C2 N1 C3 C4 -0.2(6) . . . . ?
Zn1 N1 C3 C4 179.3(3) . . . . ?
C1 C5 C4 C3 1.1(6) . . . . ?
C6 C5 C4 C3 178.1(4) . . . . ?
N1 C3 C4 C5 -0.2(7) . . . . ?
C3 N1 C2 C1 -0.3(6) . . . . ?
Zn1 N1 C2 C1 -179.8(3) . . . . ?
C5 C1 C2 N1 1.2(7) . . . . ?
O3 S1 C14 F1 -179.9(5) . . . . ?
O4 S1 C14 F1 -59.6(5) . . . . ?
O5 S1 C14 F1 60.5(5) . . . . ?
O3 S1 C14 F2 60.7(6) . . . . ?
O4 S1 C14 F2 -179.1(5) . . . . ?
O5 S1 C14 F2 -58.9(6) . . . . ?
O3 S1 C14 F3 -59.4(6) . . . . ?
O4 S1 C14 F3 60.9(6) . . . . ?
O5 S1 C14 F3 -179.0(5) . . . . ?
C9 C8 C13 C12 -0.6(6) . . . 2_665 ?
C7 C8 C13 C12 177.2(4) . . . 2_665 ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        60.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.736
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.125
#============================================END