data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Biao Wu'
_publ_contact_author_email       WUBIAO@LZB.AC.CN

_publ_section_title              
;
Sulfate encapsulation in three-fold interpenetrated
metal-organic frameworks with bis(pyridylurea) ligands
;
loop_
_publ_author_name
'Biao Wu'
'Minrui Li'
'Shaoguang Li'
'Jianjun Liang'
'Yanyan Liu'
;
Xiao-Juan Yang
;
'Yongping Zhang'
'Yuxin Zhao'

# Attachment 'interpenetration-revised.cif'

data_ZnSO4L5
_database_code_depnum_ccdc_archive 'CCDC 717079'
#TrackingRef 'interpenetration-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 N12 O12 S Zn'
_chemical_formula_weight         918.31

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   12.610(3)
_cell_length_b                   23.552(6)
_cell_length_c                   14.121(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4193.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1928
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7944
_exptl_absorpt_correction_T_max  0.8711
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27239
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         31.24
_reflns_number_total             6116
_reflns_number_gt                4155
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_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    ?
_computing_publication_material  ?

_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^)+(0.0544P)^2^+0.9335P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6116
_refine_ls_number_parameters     298
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1127
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
Zn Zn 0.5000 0.143681(11) 0.2500 0.02878(9) Uani 1 2 d S . .
O1 O 0.12681(10) -0.06851(5) 0.06763(10) 0.0458(3) Uani 1 1 d . . .
O2 O -0.60224(11) -0.16331(6) 0.05167(10) 0.0468(3) Uani 1 1 d . . .
S S 0.0000 0.14098(3) 0.2500 0.0543(2) Uani 1 2 d S . .
O3 O 0.0000 0.08139(10) 0.2500 0.0926(10) Uani 1 2 d S . .
O4 O -0.0849(4) 0.1743(3) 0.2168(4) 0.0558(13) Uani 0.50 1 d P . .
O5 O 0.0829(3) 0.14208(14) 0.1627(4) 0.0970(15) Uani 0.50 1 d P . .
O7 O 0.61617(10) 0.14420(6) 0.14078(9) 0.0400(3) Uani 1 1 d D . .
H7D H 0.6742(12) 0.1270(10) 0.133(2) 0.080 Uiso 1 1 d D . .
H7C H 0.599(2) 0.1528(11) 0.0843(9) 0.080 Uiso 1 1 d D . .
O8 O 0.79584(13) 0.08776(8) 0.11305(12) 0.0646(4) Uani 1 1 d D . .
H8D H 0.816(2) 0.0797(11) 0.0572(10) 0.080 Uiso 1 1 d D . .
H8C H 0.8418(17) 0.1116(9) 0.134(2) 0.080 Uiso 1 1 d D . .
N1 N 0.41899(11) 0.07383(6) 0.17368(11) 0.0354(3) Uani 1 1 d . . .
N2 N 0.15756(11) 0.01139(6) 0.15405(11) 0.0378(3) Uani 1 1 d . . .
H2B H 0.1272 0.0370 0.1879 0.045 Uiso 1 1 calc R . .
N3 N -0.01059(11) -0.01877(7) 0.12601(12) 0.0437(4) Uani 1 1 d . . .
H3B H -0.0296 0.0084 0.1630 0.052 Uiso 1 1 calc R . .
N4 N -0.47462(12) -0.21752(7) 0.11772(12) 0.0452(4) Uani 1 1 d . . .
H4A H -0.4608 -0.2449 0.1561 0.054 Uiso 1 1 calc R . .
N5 N -0.64718(11) -0.24212(6) 0.13665(12) 0.0411(4) Uani 1 1 d . . .
H5B H -0.6208 -0.2703 0.1674 0.049 Uiso 1 1 calc R . .
N6 N -0.91684(10) -0.28850(6) 0.17624(10) 0.0312(3) Uani 1 1 d . . .
C1 C 0.48044(14) 0.03225(8) 0.13894(15) 0.0455(5) Uani 1 1 d . . .
H1A H 0.5531 0.0383 0.1340 0.055 Uiso 1 1 calc R . .
C2 C 0.43940(15) -0.01888(8) 0.11049(16) 0.0511(5) Uani 1 1 d . . .
H2A H 0.4846 -0.0470 0.0879 0.061 Uiso 1 1 calc R . .
C3 C 0.33237(15) -0.02903(8) 0.11502(15) 0.0457(5) Uani 1 1 d . . .
H3A H 0.3045 -0.0640 0.0973 0.055 Uiso 1 1 calc R . .
C4 C 0.26698(13) 0.01427(7) 0.14678(12) 0.0322(4) Uani 1 1 d . . .
C5 C 0.31506(13) 0.06441(7) 0.17619(12) 0.0324(4) Uani 1 1 d . . .
H5A H 0.2717 0.0932 0.1991 0.039 Uiso 1 1 calc R . .
C6 C 0.09267(14) -0.02833(7) 0.11263(12) 0.0343(4) Uani 1 1 d . . .
C7 C -0.09176(15) -0.05260(8) 0.08028(14) 0.0438(4) Uani 1 1 d . . .
H7A H -0.0580 -0.0769 0.0337 0.053 Uiso 1 1 calc R . .
H7B H -0.1392 -0.0273 0.0466 0.053 Uiso 1 1 calc R . .
C8 C -0.15643(17) -0.08900(9) 0.14511(15) 0.0523(5) Uani 1 1 d . . .
H8A H -0.1929 -0.0654 0.1911 0.063 Uiso 1 1 calc R . .
H8B H -0.1106 -0.1151 0.1790 0.063 Uiso 1 1 calc R . .
C9 C -0.23634(17) -0.12190(10) 0.08704(17) 0.0559(6) Uani 1 1 d . . .
H9A H -0.1980 -0.1486 0.0474 0.067 Uiso 1 1 calc R . .
H9B H -0.2723 -0.0955 0.0453 0.067 Uiso 1 1 calc R . .
C10 C -0.31971(17) -0.15455(10) 0.14212(16) 0.0541(5) Uani 1 1 d . . .
H10A H -0.2856 -0.1808 0.1854 0.065 Uiso 1 1 calc R . .
H10B H -0.3624 -0.1284 0.1790 0.065 Uiso 1 1 calc R . .
C11 C -0.38786(16) -0.18610(10) 0.07541(15) 0.0531(5) Uani 1 1 d . . .
H11A H -0.4172 -0.1593 0.0302 0.064 Uiso 1 1 calc R . .
H11B H -0.3438 -0.2125 0.0404 0.064 Uiso 1 1 calc R . .
C12 C -0.57553(13) -0.20490(7) 0.09837(12) 0.0345(4) Uani 1 1 d . . .
C13 C -0.75681(13) -0.23998(7) 0.13197(13) 0.0320(4) Uani 1 1 d . . .
C14 C -0.81578(15) -0.19805(7) 0.08795(15) 0.0446(5) Uani 1 1 d . . .
H14A H -0.7828 -0.1674 0.0586 0.054 Uiso 1 1 calc R . .
C15 C -0.92461(15) -0.20281(8) 0.08871(16) 0.0491(5) Uani 1 1 d . . .
H15A H -0.9658 -0.1752 0.0594 0.059 Uiso 1 1 calc R . .
C16 C -0.97266(14) -0.24786(8) 0.13230(15) 0.0399(4) Uani 1 1 d . . .
H16A H -1.0463 -0.2504 0.1314 0.048 Uiso 1 1 calc R . .
C17 C -0.81163(12) -0.28361(6) 0.17637(12) 0.0307(3) Uani 1 1 d . . .
H17A H -0.7725 -0.3111 0.2082 0.037 Uiso 1 1 calc R . .
O6 O 0.0573(6) 0.1657(3) 0.3220(5) 0.123(3) Uani 0.50 1 d P . .

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
Zn 0.02014(14) 0.02984(14) 0.03636(16) 0.000 -0.00108(10) 0.000
O1 0.0471(8) 0.0320(6) 0.0582(9) -0.0117(6) 0.0010(6) -0.0037(6)
O2 0.0476(8) 0.0412(7) 0.0518(9) 0.0154(6) 0.0043(6) -0.0053(6)
S 0.0442(4) 0.0284(3) 0.0903(6) 0.000 -0.0132(4) 0.000
O3 0.135(3) 0.0409(13) 0.101(2) 0.000 0.0015(18) 0.000
O4 0.0391(18) 0.061(2) 0.068(3) -0.005(2) -0.0019(18) 0.0199(16)
O5 0.078(3) 0.072(2) 0.141(4) 0.024(2) 0.067(3) 0.0189(19)
O7 0.0300(7) 0.0511(8) 0.0389(7) 0.0050(6) 0.0047(5) 0.0062(6)
O8 0.0491(9) 0.0920(13) 0.0526(10) -0.0107(9) 0.0011(8) 0.0185(9)
N1 0.0293(7) 0.0353(7) 0.0415(8) -0.0063(6) 0.0010(6) -0.0015(6)
N2 0.0307(8) 0.0337(7) 0.0489(9) -0.0128(6) 0.0025(6) -0.0039(6)
N3 0.0335(8) 0.0421(8) 0.0554(10) -0.0125(7) 0.0050(7) -0.0114(6)
N4 0.0288(8) 0.0517(9) 0.0551(10) 0.0138(8) 0.0010(7) -0.0139(7)
N5 0.0266(7) 0.0344(7) 0.0624(11) 0.0177(7) -0.0023(7) -0.0049(6)
N6 0.0236(7) 0.0312(7) 0.0389(8) 0.0021(6) 0.0031(5) 0.0000(5)
C1 0.0299(10) 0.0474(11) 0.0592(13) -0.0139(9) 0.0025(8) 0.0015(8)
C2 0.0392(11) 0.0443(11) 0.0697(14) -0.0213(10) 0.0036(9) 0.0090(8)
C3 0.0411(10) 0.0332(9) 0.0628(13) -0.0141(9) -0.0019(9) -0.0007(8)
C4 0.0313(9) 0.0297(8) 0.0356(9) -0.0023(7) 0.0005(7) -0.0017(6)
C5 0.0307(8) 0.0293(8) 0.0373(9) -0.0044(7) 0.0002(7) 0.0006(6)
C6 0.0368(9) 0.0282(8) 0.0378(9) 0.0005(7) 0.0014(7) -0.0065(7)
C7 0.0367(10) 0.0432(10) 0.0514(11) 0.0005(9) -0.0026(8) -0.0154(8)
C8 0.0480(12) 0.0633(13) 0.0456(12) -0.0017(10) -0.0010(9) -0.0259(10)
C9 0.0495(12) 0.0677(13) 0.0504(13) 0.0037(11) -0.0010(10) -0.0322(10)
C10 0.0491(12) 0.0656(13) 0.0476(12) 0.0057(10) 0.0000(9) -0.0285(10)
C11 0.0362(10) 0.0699(13) 0.0532(12) -0.0008(11) 0.0067(9) -0.0255(10)
C12 0.0340(9) 0.0339(8) 0.0355(9) -0.0007(7) 0.0018(7) -0.0091(7)
C13 0.0262(8) 0.0281(8) 0.0417(10) 0.0001(7) 0.0000(7) -0.0032(6)
C14 0.0376(10) 0.0309(8) 0.0653(13) 0.0139(9) -0.0002(9) -0.0027(7)
C15 0.0349(10) 0.0357(9) 0.0766(15) 0.0163(10) -0.0012(9) 0.0056(8)
C16 0.0267(8) 0.0376(9) 0.0555(12) 0.0047(8) 0.0013(8) 0.0038(7)
C17 0.0261(8) 0.0282(7) 0.0379(9) 0.0029(7) -0.0007(6) -0.0005(6)
O6 0.168(8) 0.074(4) 0.128(7) -0.048(4) -0.079(5) 0.055(5)

_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
Zn O7 2.1271(13) 3_655 ?
Zn O7 2.1271(13) . ?
Zn N6 2.1761(14) 6_766 ?
Zn N6 2.1761(14) 8_565 ?
Zn N1 2.2161(14) . ?
Zn N1 2.2161(14) 3_655 ?
O1 C6 1.218(2) . ?
O2 C12 1.228(2) . ?
S O6 1.377(7) . ?
S O6 1.377(7) 3 ?
S O3 1.403(3) . ?
S O4 1.407(5) . ?
S O4 1.407(5) 3 ?
S O5 1.616(4) 3 ?
S O5 1.616(4) . ?
O4 O6 0.680(9) 3 ?
O7 H7D 0.844(10) . ?
O7 H7C 0.852(10) . ?
O8 H8D 0.852(10) . ?
O8 H8C 0.858(10) . ?
N1 C5 1.330(2) . ?
N1 C1 1.342(2) . ?
N2 C6 1.374(2) . ?
N2 C4 1.385(2) . ?
N2 H2B 0.8600 . ?
N3 C6 1.335(2) . ?
N3 C7 1.449(2) . ?
N3 H3B 0.8600 . ?
N4 C12 1.335(2) . ?
N4 C11 1.450(2) . ?
N4 H4A 0.8600 . ?
N5 C12 1.370(2) . ?
N5 C13 1.385(2) . ?
N5 H5B 0.8600 . ?
N6 C17 1.332(2) . ?
N6 C16 1.340(2) . ?
N6 Zn 2.1761(14) 6_456 ?
C1 C2 1.371(3) . ?
C1 H1A 0.9300 . ?
C2 C3 1.372(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.386(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.391(2) . ?
C5 H5A 0.9300 . ?
C7 C8 1.496(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.513(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.517(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.476(3) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.384(2) . ?
C13 C17 1.388(2) . ?
C14 C15 1.377(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.368(3) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
O6 O4 0.680(9) 3 ?

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 Zn O7 179.34(7) 3_655 . ?
O7 Zn N6 88.89(5) 3_655 6_766 ?
O7 Zn N6 90.63(5) . 6_766 ?
O7 Zn N6 90.63(5) 3_655 8_565 ?
O7 Zn N6 88.89(5) . 8_565 ?
N6 Zn N6 85.56(7) 6_766 8_565 ?
O7 Zn N1 92.26(5) 3_655 . ?
O7 Zn N1 88.23(5) . . ?
N6 Zn N1 178.64(5) 6_766 . ?
N6 Zn N1 95.16(6) 8_565 . ?
O7 Zn N1 88.23(5) 3_655 3_655 ?
O7 Zn N1 92.26(5) . 3_655 ?
N6 Zn N1 95.16(6) 6_766 3_655 ?
N6 Zn N1 178.64(5) 8_565 3_655 ?
N1 Zn N1 84.14(8) . 3_655 ?
O6 S O6 129.9(6) . 3 ?
O6 S O3 115.1(3) . . ?
O6 S O3 115.1(3) 3 . ?
O6 S O4 114.1(2) . . ?
O6 S O4 28.2(4) 3 . ?
O3 S O4 123.9(3) . . ?
O6 S O4 28.2(4) . 3 ?
O6 S O4 114.1(2) 3 3 ?
O3 S O4 123.9(3) . 3 ?
O4 S O4 112.2(5) . 3 ?
O6 S O5 76.7(4) . 3 ?
O6 S O5 102.5(4) 3 3 ?
O3 S O5 90.92(12) . 3 ?
O4 S O5 75.7(3) . 3 ?
O4 S O5 103.3(3) 3 3 ?
O6 S O5 102.5(4) . . ?
O6 S O5 76.7(4) 3 . ?
O3 S O5 90.92(12) . . ?
O4 S O5 103.3(3) . . ?
O4 S O5 75.7(3) 3 . ?
O5 S O5 178.2(2) 3 . ?
O6 O4 S 73.4(10) 3 . ?
Zn O7 H7D 133.5(19) . . ?
Zn O7 H7C 120.1(18) . . ?
H7D O7 H7C 103(3) . . ?
H8D O8 H8C 105(3) . . ?
C5 N1 C1 117.21(15) . . ?
C5 N1 Zn 124.42(11) . . ?
C1 N1 Zn 116.96(12) . . ?
C6 N2 C4 126.52(15) . . ?
C6 N2 H2B 116.7 . . ?
C4 N2 H2B 116.7 . . ?
C6 N3 C7 122.22(16) . . ?
C6 N3 H3B 118.9 . . ?
C7 N3 H3B 118.9 . . ?
C12 N4 C11 121.42(17) . . ?
C12 N4 H4A 119.3 . . ?
C11 N4 H4A 119.3 . . ?
C12 N5 C13 128.03(15) . . ?
C12 N5 H5B 116.0 . . ?
C13 N5 H5B 116.0 . . ?
C17 N6 C16 117.52(14) . . ?
C17 N6 Zn 122.88(11) . 6_456 ?
C16 N6 Zn 119.51(11) . 6_456 ?
N1 C1 C2 122.02(17) . . ?
N1 C1 H1A 119.0 . . ?
C2 C1 H1A 119.0 . . ?
C1 C2 C3 120.71(17) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C2 C3 C4 118.17(17) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
N2 C4 C3 125.49(15) . . ?
N2 C4 C5 116.98(15) . . ?
C3 C4 C5 117.51(16) . . ?
N1 C5 C4 124.29(15) . . ?
N1 C5 H5A 117.9 . . ?
C4 C5 H5A 117.9 . . ?
O1 C6 N3 123.34(16) . . ?
O1 C6 N2 122.72(16) . . ?
N3 C6 N2 113.94(15) . . ?
N3 C7 C8 115.30(17) . . ?
N3 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 108.96(17) . . ?
C7 C8 H8A 109.9 . . ?
C9 C8 H8A 109.9 . . ?
C7 C8 H8B 109.9 . . ?
C9 C8 H8B 109.9 . . ?
H8A C8 H8B 108.3 . . ?
C8 C9 C10 116.31(19) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 109.35(18) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
N4 C11 C10 115.68(18) . . ?
N4 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
N4 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
O2 C12 N4 123.29(15) . . ?
O2 C12 N5 122.79(16) . . ?
N4 C12 N5 113.91(16) . . ?
C14 C13 N5 125.72(16) . . ?
C14 C13 C17 117.62(15) . . ?
N5 C13 C17 116.65(15) . . ?
C15 C14 C13 118.29(16) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C16 C15 C14 120.53(17) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
N6 C16 C15 121.97(17) . . ?
N6 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
N6 C17 C13 124.02(15) . . ?
N6 C17 H17A 118.0 . . ?
C13 C17 H17A 118.0 . . ?
O4 O6 S 78.4(10) 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
O6 S O4 O6 130.6(10) . . . 3 ?
O3 S O4 O6 -80.1(11) . . . 3 ?
O4 S O4 O6 99.9(11) 3 . . 3 ?
O5 S O4 O6 -161.4(11) 3 . . 3 ?
O5 S O4 O6 20.2(11) . . . 3 ?
O7 Zn N1 C5 29.22(14) 3_655 . . . ?
O7 Zn N1 C5 -150.34(14) . . . . ?
N6 Zn N1 C5 177(100) 6_766 . . . ?
N6 Zn N1 C5 -61.62(15) 8_565 . . . ?
N1 Zn N1 C5 117.20(16) 3_655 . . . ?
O7 Zn N1 C1 -136.79(15) 3_655 . . . ?
O7 Zn N1 C1 43.65(15) . . . . ?
N6 Zn N1 C1 10(2) 6_766 . . . ?
N6 Zn N1 C1 132.37(14) 8_565 . . . ?
N1 Zn N1 C1 -48.80(13) 3_655 . . . ?
C5 N1 C1 C2 -2.5(3) . . . . ?
Zn N1 C1 C2 164.49(17) . . . . ?
N1 C1 C2 C3 1.2(3) . . . . ?
C1 C2 C3 C4 1.6(3) . . . . ?
C6 N2 C4 C3 -15.7(3) . . . . ?
C6 N2 C4 C5 166.05(17) . . . . ?
C2 C3 C4 N2 178.82(18) . . . . ?
C2 C3 C4 C5 -2.9(3) . . . . ?
C1 N1 C5 C4 1.1(3) . . . . ?
Zn N1 C5 C4 -164.87(13) . . . . ?
N2 C4 C5 N1 -179.95(16) . . . . ?
C3 C4 C5 N1 1.6(3) . . . . ?
C7 N3 C6 O1 -6.0(3) . . . . ?
C7 N3 C6 N2 173.80(16) . . . . ?
C4 N2 C6 O1 4.3(3) . . . . ?
C4 N2 C6 N3 -175.57(17) . . . . ?
C6 N3 C7 C8 112.6(2) . . . . ?
N3 C7 C8 C9 -179.42(19) . . . . ?
C7 C8 C9 C10 -171.3(2) . . . . ?
C8 C9 C10 C11 -177.5(2) . . . . ?
C12 N4 C11 C10 116.9(2) . . . . ?
C9 C10 C11 N4 -177.4(2) . . . . ?
C11 N4 C12 O2 -7.1(3) . . . . ?
C11 N4 C12 N5 173.86(17) . . . . ?
C13 N5 C12 O2 -1.0(3) . . . . ?
C13 N5 C12 N4 177.97(18) . . . . ?
C12 N5 C13 C14 -1.3(3) . . . . ?
C12 N5 C13 C17 179.38(17) . . . . ?
N5 C13 C14 C15 179.09(19) . . . . ?
C17 C13 C14 C15 -1.6(3) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C17 N6 C16 C15 0.1(3) . . . . ?
Zn N6 C16 C15 176.84(16) 6_456 . . . ?
C14 C15 C16 N6 0.6(3) . . . . ?
C16 N6 C17 C13 -1.7(3) . . . . ?
Zn N6 C17 C13 -178.27(13) 6_456 . . . ?
C14 C13 C17 N6 2.4(3) . . . . ?
N5 C13 C17 N6 -178.20(16) . . . . ?
O6 S O6 O4 -64.5(10) 3 . . 3 ?
O3 S O6 O4 115.5(10) . . . 3 ?
O4 S O6 O4 -92.4(12) . . . 3 ?
O5 S O6 O4 -159.8(11) 3 . . 3 ?
O5 S O6 O4 18.5(11) . . . 3 ?

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
O7 H7C O2 0.852(10) 1.936(13) 2.760(2) 162(3) 5
O7 H7D O8 0.844(10) 1.813(10) 2.656(2) 177(3) .
O8 H8C O6 0.858(10) 1.906(12) 2.765(7) 179(3) 3_655
O8 H8C O4 0.858(10) 2.100(15) 2.926(7) 161(3) 1_655
O8 H8D O1 0.852(10) 1.921(10) 2.769(2) 174(3) 5_655
N2 H2B O3 0.86 2.11 2.916(2) 156.8 .
N2 H2B O5 0.86 2.56 3.221(4) 134.3 .
N3 H3B O3 0.86 2.15 2.941(3) 153.6 .
N4 H4A O6 0.86 2.14 2.906(7) 148.2 6_556
N4 H4A O4 0.86 2.17 3.002(7) 164.2 8
N5 H5B O5 0.86 2.12 2.869(4) 145.4 8
N5 H5B O4 0.86 2.14 2.962(5) 159.7 6_556
C3 H3A O1 0.93 2.28 2.834(2) 117.5 .
C14 H14A O2 0.93 2.28 2.860(2) 119.9 .
C14 H14A O1 0.93 2.60 3.149(2) 118.5 1_455

_diffrn_measured_fraction_theta_max 0.895
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.072

############

data_CdSO4L5
_database_code_depnum_ccdc_archive 'CCDC 750025'
#TrackingRef 'interpenetration-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H52 Cd N12 O12 S'
_chemical_formula_weight         965.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   12.7357(12)
_cell_length_b                   23.931(2)
_cell_length_c                   14.2117(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4331.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2000
_exptl_absorpt_coefficient_mu    0.624
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8158
_exptl_absorpt_correction_T_max  0.8446
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24274
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4974
_reflns_number_gt                3228
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_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    ?
_computing_publication_material  ?

_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^)+(0.0404P)^2^+0.6000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4974
_refine_ls_number_parameters     298
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0915
_refine_ls_wR_factor_gt          0.0777
_refine_ls_goodness_of_fit_ref   1.016
_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
Cd Cd 0.0000 0.641577(9) 0.2500 0.03189(9) Uani 1 2 d S . .
S S 0.5000 0.63970(4) 0.2500 0.0602(3) Uani 1 2 d S . .
O1 O 1.11807(14) 0.93056(7) 0.06869(14) 0.0521(5) Uani 1 1 d . . .
O2 O 0.40705(16) 0.83673(8) 0.05970(14) 0.0534(5) Uani 1 1 d . . .
O3 O 0.5000 0.58071(12) 0.2500 0.0781(10) Uani 1 2 d S . .
O4 O 0.4153(6) 0.6704(4) 0.2825(5) 0.061(2) Uani 0.50 1 d P . .
O5 O 0.5819(4) 0.64210(19) 0.3379(5) 0.101(2) Uani 0.50 1 d P . .
O6 O 0.5558(9) 0.6641(4) 0.1759(7) 0.122(4) Uani 0.50 1 d P . .
O7 O 0.12052(17) 0.64204(9) 0.37180(14) 0.0560(6) Uani 1 1 d D . .
H7C H 0.176(2) 0.6236(13) 0.379(2) 0.084 Uiso 1 1 d D . .
H7D H 0.104(3) 0.6474(14) 0.4264(19) 0.084 Uiso 1 1 d D . .
O8 O 0.30162(18) 0.58861(11) 0.39119(16) 0.0733(7) Uani 1 1 d D . .
H8C H 0.350(3) 0.6139(14) 0.365(3) 0.110 Uiso 1 1 d D . .
H8D H 0.328(3) 0.5849(16) 0.449(2) 0.110 Uiso 1 1 d D . .
N1 N 1.41134(16) 1.06840(9) 0.17176(15) 0.0416(5) Uani 1 1 d . . .
N2 N 1.15071(16) 1.00932(8) 0.15426(15) 0.0435(5) Uani 1 1 d . . .
H2B H 1.1215 1.0348 0.1880 0.052 Uiso 1 1 calc R . .
N3 N 0.98289(16) 0.98131(9) 0.12497(18) 0.0511(6) Uani 1 1 d . . .
H3B H 0.9645 1.0086 0.1608 0.061 Uiso 1 1 calc R . .
N4 N 0.53197(17) 0.77922(10) 0.11826(17) 0.0507(6) Uani 1 1 d . . .
H4A H 0.5449 0.7511 0.1540 0.061 Uiso 1 1 calc R . .
N5 N 0.35959(16) 0.75704(8) 0.13717(17) 0.0485(6) Uani 1 1 d . . .
H5B H 0.3848 0.7282 0.1654 0.058 Uiso 1 1 calc R . .
N6 N 0.09090(15) 0.71400(8) 0.17491(15) 0.0377(5) Uani 1 1 d . . .
C1 C 1.4712(2) 1.02679(12) 0.1376(2) 0.0547(8) Uani 1 1 d . . .
H1A H 1.5434 1.0320 0.1326 0.066 Uiso 1 1 calc R . .
C2 C 1.4286(2) 0.97708(12) 0.1100(2) 0.0603(9) Uani 1 1 d . . .
H2A H 1.4723 0.9489 0.0876 0.072 Uiso 1 1 calc R . .
C3 C 1.3227(2) 0.96809(11) 0.1148(2) 0.0530(8) Uani 1 1 d . . .
H3A H 1.2939 0.9340 0.0970 0.064 Uiso 1 1 calc R . .
C4 C 1.25941(19) 1.01128(10) 0.14686(18) 0.0377(6) Uani 1 1 d . . .
C5 C 1.30862(19) 1.06022(10) 0.17558(17) 0.0373(6) Uani 1 1 d . . .
H5A H 1.2669 1.0889 0.1989 0.045 Uiso 1 1 calc R . .
C6 C 1.0848(2) 0.97069(10) 0.11305(19) 0.0405(6) Uani 1 1 d . . .
C7 C 0.9021(2) 0.94831(12) 0.0794(2) 0.0510(7) Uani 1 1 d . . .
H7A H 0.9350 0.9252 0.0318 0.061 Uiso 1 1 calc R . .
H7B H 0.8542 0.9735 0.0475 0.061 Uiso 1 1 calc R . .
C8 C 0.8394(2) 0.91128(13) 0.1435(2) 0.0596(8) Uani 1 1 d . . .
H8A H 0.8020 0.9339 0.1891 0.072 Uiso 1 1 calc R . .
H8B H 0.8862 0.8864 0.1773 0.072 Uiso 1 1 calc R . .
C9 C 0.7623(2) 0.87759(14) 0.0864(2) 0.0625(9) Uani 1 1 d . . .
H9A H 0.8016 0.8515 0.0478 0.075 Uiso 1 1 calc R . .
H9B H 0.7257 0.9028 0.0442 0.075 Uiso 1 1 calc R . .
C10 C 0.6807(3) 0.84478(13) 0.1417(2) 0.0615(9) Uani 1 1 d . . .
H10A H 0.7153 0.8212 0.1876 0.074 Uiso 1 1 calc R . .
H10B H 0.6348 0.8704 0.1750 0.074 Uiso 1 1 calc R . .
C11 C 0.6185(2) 0.81005(13) 0.0766(2) 0.0594(8) Uani 1 1 d . . .
H11A H 0.5905 0.8340 0.0277 0.071 Uiso 1 1 calc R . .
H11B H 0.6654 0.7835 0.0466 0.071 Uiso 1 1 calc R . .
C12 C 0.4318(2) 0.79409(11) 0.10162(18) 0.0403(6) Uani 1 1 d . . .
C13 C 0.25092(19) 0.76049(10) 0.13313(18) 0.0373(6) Uani 1 1 d . . .
C14 C 0.1939(2) 0.80300(11) 0.0910(2) 0.0511(7) Uani 1 1 d . . .
H14A H 0.2277 0.8333 0.0633 0.061 Uiso 1 1 calc R . .
C15 C 0.0856(2) 0.79921(11) 0.0912(2) 0.0550(8) Uani 1 1 d . . .
H15A H 0.0457 0.8271 0.0628 0.066 Uiso 1 1 calc R . .
C16 C 0.0371(2) 0.75507(11) 0.1325(2) 0.0470(7) Uani 1 1 d . . .
H16A H -0.0358 0.7533 0.1315 0.056 Uiso 1 1 calc R . .
C17 C 0.19521(19) 0.71730(10) 0.17544(18) 0.0376(6) Uani 1 1 d . . .
H17A H 0.2328 0.6892 0.2057 0.045 Uiso 1 1 calc R . .

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
Cd 0.02355(13) 0.02943(14) 0.04271(16) 0.000 0.00230(12) 0.000
S 0.0518(7) 0.0308(5) 0.0981(10) 0.000 0.0121(7) 0.000
O1 0.0519(12) 0.0343(10) 0.0700(14) -0.0132(10) 0.0014(10) -0.0053(9)
O2 0.0583(13) 0.0408(10) 0.0609(13) 0.0171(10) 0.0017(10) -0.0083(10)
O3 0.100(3) 0.0405(17) 0.093(2) 0.000 0.004(2) 0.000
O4 0.044(3) 0.060(3) 0.079(6) 0.004(4) 0.005(3) 0.019(3)
O5 0.079(4) 0.071(3) 0.155(5) -0.019(3) -0.064(4) 0.011(3)
O6 0.184(11) 0.073(6) 0.110(9) 0.041(6) 0.067(7) 0.043(7)
O7 0.0450(12) 0.0756(15) 0.0473(12) -0.0073(12) -0.0107(10) 0.0148(10)
O8 0.0547(14) 0.0996(19) 0.0655(15) 0.0103(14) -0.0004(12) 0.0141(14)
N1 0.0354(12) 0.0390(12) 0.0504(14) -0.0092(10) -0.0004(11) -0.0024(10)
N2 0.0365(12) 0.0387(12) 0.0553(14) -0.0145(11) 0.0051(11) -0.0052(10)
N3 0.0387(15) 0.0465(14) 0.0680(16) -0.0120(12) 0.0061(12) -0.0132(11)
N4 0.0358(12) 0.0507(14) 0.0655(16) 0.0133(12) 0.0034(11) -0.0142(11)
N5 0.0327(12) 0.0354(12) 0.0776(17) 0.0197(12) -0.0033(12) -0.0062(10)
N6 0.0301(11) 0.0336(11) 0.0494(13) 0.0051(10) 0.0022(10) -0.0024(9)
C1 0.0376(15) 0.0571(18) 0.069(2) -0.0203(16) 0.0027(14) 0.0013(14)
C2 0.0433(17) 0.0533(18) 0.084(2) -0.0290(17) 0.0032(16) 0.0103(15)
C3 0.0461(17) 0.0374(15) 0.075(2) -0.0199(15) 0.0005(15) -0.0001(13)
C4 0.0371(14) 0.0355(14) 0.0404(15) -0.0043(12) 0.0011(12) -0.0034(11)
C5 0.0383(14) 0.0295(13) 0.0440(15) -0.0078(11) -0.0010(12) 0.0007(11)
C6 0.0406(16) 0.0319(13) 0.0489(16) 0.0013(13) 0.0027(13) -0.0067(12)
C7 0.0401(16) 0.0492(16) 0.0638(19) 0.0027(15) -0.0034(14) -0.0155(13)
C8 0.0527(18) 0.067(2) 0.0590(19) -0.0009(16) 0.0001(15) -0.0292(16)
C9 0.060(2) 0.071(2) 0.056(2) 0.0049(17) -0.0014(16) -0.0372(17)
C10 0.061(2) 0.068(2) 0.0552(19) 0.0054(16) -0.0011(16) -0.0328(16)
C11 0.0443(18) 0.071(2) 0.062(2) -0.0016(17) 0.0101(15) -0.0274(16)
C12 0.0401(15) 0.0386(15) 0.0423(16) -0.0003(12) 0.0002(12) -0.0121(12)
C13 0.0320(13) 0.0308(13) 0.0490(16) 0.0019(12) 0.0002(12) -0.0035(11)
C14 0.0426(16) 0.0332(14) 0.077(2) 0.0151(14) -0.0009(15) -0.0026(13)
C15 0.0422(17) 0.0376(15) 0.085(2) 0.0149(15) -0.0044(16) 0.0049(13)
C16 0.0317(13) 0.0425(16) 0.0667(19) 0.0066(14) 0.0015(14) 0.0034(13)
C17 0.0358(14) 0.0294(13) 0.0477(16) 0.0051(11) 0.0004(12) -0.0002(11)

_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
Cd O7 2.314(2) 3 ?
Cd O7 2.314(2) . ?
Cd N6 2.3416(19) . ?
Cd N6 2.3416(19) 3 ?
Cd N1 2.362(2) 8_755 ?
Cd N1 2.362(2) 6_456 ?
S O4 1.384(8) 3_655 ?
S O4 1.384(8) . ?
S O6 1.398(11) 3_655 ?
S O6 1.398(11) . ?
S O3 1.412(3) . ?
S O5 1.628(5) . ?
S O5 1.628(5) 3_655 ?
O1 C6 1.224(3) . ?
O2 C12 1.223(3) . ?
O4 O6 0.712(12) 3_655 ?
O6 O4 0.712(12) 3_655 ?
O7 H7C 0.84(3) . ?
O7 H7D 0.81(3) . ?
O8 H8C 0.94(3) . ?
O8 H8D 0.89(3) . ?
N1 C5 1.324(3) . ?
N1 C1 1.345(3) . ?
N1 Cd 2.362(2) 6_766 ?
N2 C6 1.379(3) . ?
N2 C4 1.389(3) . ?
N2 H2B 0.8600 . ?
N3 C6 1.333(3) . ?
N3 C7 1.450(3) . ?
N3 H3B 0.8600 . ?
N4 C12 1.345(3) . ?
N4 C11 1.452(3) . ?
N4 H4A 0.8600 . ?
N5 C12 1.374(3) . ?
N5 C13 1.388(3) . ?
N5 H5B 0.8600 . ?
N6 C17 1.331(3) . ?
N6 C16 1.341(3) . ?
C1 C2 1.365(4) . ?
C1 H1A 0.9300 . ?
C2 C3 1.368(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.390(3) . ?
C5 H5A 0.9300 . ?
C7 C8 1.500(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.508(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 C10 1.521(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.474(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C13 C14 1.386(3) . ?
C13 C17 1.391(3) . ?
C14 C15 1.382(4) . ?
C14 H14A 0.9300 . ?
C15 C16 1.357(4) . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 H17A 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
O7 Cd O7 179.46(11) 3 . ?
O7 Cd N6 89.06(7) 3 . ?
O7 Cd N6 90.54(8) . . ?
O7 Cd N6 90.54(8) 3 3 ?
O7 Cd N6 89.05(7) . 3 ?
N6 Cd N6 84.50(10) . 3 ?
O7 Cd N1 88.19(8) 3 8_755 ?
O7 Cd N1 92.21(8) . 8_755 ?
N6 Cd N1 95.62(7) . 8_755 ?
N6 Cd N1 178.73(7) 3 8_755 ?
O7 Cd N1 92.21(8) 3 6_456 ?
O7 Cd N1 88.19(8) . 6_456 ?
N6 Cd N1 178.73(7) . 6_456 ?
N6 Cd N1 95.62(7) 3 6_456 ?
N1 Cd N1 84.29(11) 8_755 6_456 ?
O4 S O4 115.9(8) 3_655 . ?
O4 S O6 115.2(3) 3_655 3_655 ?
O4 S O6 29.6(5) . 3_655 ?
O4 S O6 29.6(5) 3_655 . ?
O4 S O6 115.2(3) . . ?
O6 S O6 130.6(9) 3_655 . ?
O4 S O3 122.1(4) 3_655 . ?
O4 S O3 122.1(4) . . ?
O6 S O3 114.7(4) 3_655 . ?
O6 S O3 114.7(4) . . ?
O4 S O5 74.8(4) 3_655 . ?
O4 S O5 103.0(4) . . ?
O6 S O5 74.5(5) 3_655 . ?
O6 S O5 103.7(5) . . ?
O3 S O5 92.02(16) . . ?
O4 S O5 103.0(4) 3_655 3_655 ?
O4 S O5 74.8(4) . 3_655 ?
O6 S O5 103.7(5) 3_655 3_655 ?
O6 S O5 74.5(5) . 3_655 ?
O3 S O5 92.02(16) . 3_655 ?
O5 S O5 176.0(3) . 3_655 ?
O6 O4 S 76.2(14) 3_655 . ?
O4 O6 S 74.1(14) 3_655 . ?
Cd O7 H7C 130(2) . . ?
Cd O7 H7D 123(3) . . ?
H7C O7 H7D 100(3) . . ?
H8C O8 H8D 101(4) . . ?
C5 N1 C1 117.8(2) . . ?
C5 N1 Cd 124.25(17) . 6_766 ?
C1 N1 Cd 116.60(17) . 6_766 ?
C6 N2 C4 126.7(2) . . ?
C6 N2 H2B 116.7 . . ?
C4 N2 H2B 116.7 . . ?
C6 N3 C7 122.0(2) . . ?
C6 N3 H3B 119.0 . . ?
C7 N3 H3B 119.0 . . ?
C12 N4 C11 120.9(2) . . ?
C12 N4 H4A 119.6 . . ?
C11 N4 H4A 119.6 . . ?
C12 N5 C13 127.9(2) . . ?
C12 N5 H5B 116.1 . . ?
C13 N5 H5B 116.1 . . ?
C17 N6 C16 118.0(2) . . ?
C17 N6 Cd 122.33(16) . . ?
C16 N6 Cd 119.65(17) . . ?
N1 C1 C2 121.6(3) . . ?
N1 C1 H1A 119.2 . . ?
C2 C1 H1A 119.2 . . ?
C1 C2 C3 121.0(3) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C2 C3 C4 118.2(3) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 N2 125.4(2) . . ?
C3 C4 C5 117.5(2) . . ?
N2 C4 C5 117.1(2) . . ?
N1 C5 C4 123.9(2) . . ?
N1 C5 H5A 118.0 . . ?
C4 C5 H5A 118.0 . . ?
O1 C6 N3 123.5(2) . . ?
O1 C6 N2 122.2(2) . . ?
N3 C6 N2 114.3(2) . . ?
N3 C7 C8 115.4(2) . . ?
N3 C7 H7A 108.4 . . ?
C8 C7 H7A 108.4 . . ?
N3 C7 H7B 108.4 . . ?
C8 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
C7 C8 C9 109.6(2) . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8B 109.7 . . ?
C9 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 116.4(3) . . ?
C8 C9 H9A 108.2 . . ?
C10 C9 H9A 108.2 . . ?
C8 C9 H9B 108.2 . . ?
C10 C9 H9B 108.2 . . ?
H9A C9 H9B 107.4 . . ?
C11 C10 C9 109.5(3) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N4 C11 C10 116.0(2) . . ?
N4 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
N4 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
O2 C12 N4 123.4(2) . . ?
O2 C12 N5 123.0(2) . . ?
N4 C12 N5 113.5(2) . . ?
C14 C13 N5 125.7(2) . . ?
C14 C13 C17 117.7(2) . . ?
N5 C13 C17 116.5(2) . . ?
C15 C14 C13 118.3(2) . . ?
C15 C14 H14A 120.9 . . ?
C13 C14 H14A 120.9 . . ?
C16 C15 C14 120.4(3) . . ?
C16 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
N6 C16 C15 122.2(3) . . ?
N6 C16 H16A 118.9 . . ?
C15 C16 H16A 118.9 . . ?
N6 C17 C13 123.4(2) . . ?
N6 C17 H17A 118.3 . . ?
C13 C17 H17A 118.3 . . ?

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 S O4 O6 -96.0(16) 3_655 . . 3_655 ?
O6 S O4 O6 -128.9(16) . . . 3_655 ?
O3 S O4 O6 84.0(16) . . . 3_655 ?
O5 S O4 O6 -16.7(17) . . . 3_655 ?
O5 S O4 O6 166.7(17) 3_655 . . 3_655 ?
O4 S O6 O4 98.5(19) . . . 3_655 ?
O6 S O6 O4 68.1(15) 3_655 . . 3_655 ?
O3 S O6 O4 -111.9(15) . . . 3_655 ?
O5 S O6 O4 -13.2(17) . . . 3_655 ?
O5 S O6 O4 163.1(17) 3_655 . . 3_655 ?
O7 Cd N6 C17 -143.0(2) 3 . . . ?
O7 Cd N6 C17 37.3(2) . . . . ?
N6 Cd N6 C17 126.3(2) 3 . . . ?
N1 Cd N6 C17 -54.9(2) 8_755 . . . ?
N1 Cd N6 C17 31(3) 6_456 . . . ?
O7 Cd N6 C16 39.5(2) 3 . . . ?
O7 Cd N6 C16 -140.1(2) . . . . ?
N6 Cd N6 C16 -51.11(18) 3 . . . ?
N1 Cd N6 C16 127.6(2) 8_755 . . . ?
N1 Cd N6 C16 -147(3) 6_456 . . . ?
C5 N1 C1 C2 -1.8(4) . . . . ?
Cd N1 C1 C2 165.3(2) 6_766 . . . ?
N1 C1 C2 C3 1.1(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C3 C4 N2 178.7(3) . . . . ?
C2 C3 C4 C5 -2.5(4) . . . . ?
C6 N2 C4 C3 -15.5(4) . . . . ?
C6 N2 C4 C5 165.7(2) . . . . ?
C1 N1 C5 C4 0.3(4) . . . . ?
Cd N1 C5 C4 -165.73(19) 6_766 . . . ?
C3 C4 C5 N1 1.9(4) . . . . ?
N2 C4 C5 N1 -179.3(2) . . . . ?
C7 N3 C6 O1 -5.1(4) . . . . ?
C7 N3 C6 N2 174.2(2) . . . . ?
C4 N2 C6 O1 4.8(4) . . . . ?
C4 N2 C6 N3 -174.5(2) . . . . ?
C6 N3 C7 C8 109.4(3) . . . . ?
N3 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 C10 -170.5(3) . . . . ?
C8 C9 C10 C11 -174.5(3) . . . . ?
C12 N4 C11 C10 108.6(3) . . . . ?
C9 C10 C11 N4 -175.7(3) . . . . ?
C11 N4 C12 O2 -7.7(4) . . . . ?
C11 N4 C12 N5 172.9(2) . . . . ?
C13 N5 C12 O2 -0.2(4) . . . . ?
C13 N5 C12 N4 179.1(3) . . . . ?
C12 N5 C13 C14 0.3(5) . . . . ?
C12 N5 C13 C17 -179.6(2) . . . . ?
N5 C13 C14 C15 178.3(3) . . . . ?
C17 C13 C14 C15 -1.8(4) . . . . ?
C13 C14 C15 C16 0.6(5) . . . . ?
C17 N6 C16 C15 -0.2(4) . . . . ?
Cd N6 C16 C15 177.3(2) . . . . ?
C14 C15 C16 N6 0.4(5) . . . . ?
C16 N6 C17 C13 -1.1(4) . . . . ?
Cd N6 C17 C13 -178.57(18) . . . . ?
C14 C13 C17 N6 2.1(4) . . . . ?
N5 C13 C17 N6 -178.0(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7C O8 0.84(3) 1.82(3) 2.651(3) 175(4) .
O7 H7D O2 0.81(3) 1.94(3) 2.741(3) 169(4) 2_565
O8 H8C O6 0.94(3) 1.80(3) 2.734(12) 175(4) 3_655
N5 H5B O5 0.86 2.10 2.872(5) 148.3 3_655
O8 H8D O1 0.89(3) 1.87(3) 2.760(3) 174(4) 2_665
N4 H4A O4 0.86 2.19 3.036(10) 168.0 3_655
N2 H2B O3 0.86 2.09 2.908(3) 157.9 6_666
N2 H2B O5 0.86 2.64 3.298(5) 133.9 6_666
N2 H2B S 0.86 3.08 3.908(2) 162.8 6_666
N3 H3B O3 0.86 2.19 2.977(3) 152.3 6_666
O8 H8C O4 0.94(3) 1.97(3) 2.884(10) 163(4) .
O8 H8C S 0.94(3) 2.59(3) 3.450(2) 153(3) .
N4 H4A O6 0.86 2.11 2.890(11) 150.8 .
N4 H4A S 0.86 3.05 3.849(2) 156.0 .
N5 H5B O4 0.86 2.20 3.011(8) 157.4 .
N5 H5B O6 0.86 2.67 3.390(11) 142.4 .
N5 H5B S 0.86 2.84 3.695(2) 170.8 .
C3 H3A O1 0.93 2.28 2.834(3) 117.9 .
C7 H7A O1 0.97 2.39 2.787(3) 103.7 .
C17 H17A O4 0.93 2.61 3.381(7) 141.0 .
C11 H11A O2 0.97 2.38 2.778(4) 103.9 .
C14 H14A O2 0.93 2.29 2.866(3) 119.9 .

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.059

########

data_ZnSO4L6
_database_code_depnum_ccdc_archive 'CCDC 750026'
#TrackingRef 'interpenetration-revised.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H56 N12 O12 S Zn'
_chemical_formula_weight         946.36

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   13.1181(14)
_cell_length_b                   23.502(2)
_cell_length_c                   14.1772(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4370.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    0.683
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8110
_exptl_absorpt_correction_T_max  0.8477
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            21885
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         25.39
_reflns_number_total             4024
_reflns_number_gt                2845
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_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    ?
_computing_publication_material  ?

_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^)+(0.0960P)^2^+4.9643P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4024
_refine_ls_number_parameters     344
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0559
_refine_ls_wR_factor_ref         0.1860
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.085
_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
Zn Zn 0.5000 0.14265(3) 0.2500 0.0352(2) Uani 1 2 d S . .
S S -0.5000 -0.36227(6) 0.2500 0.0475(4) Uani 1 2 d S . .
O1 O 0.3892(2) 0.14269(13) 0.1404(2) 0.0464(7) Uani 1 1 d D . .
H1B H 0.407(4) 0.152(2) 0.084(2) 0.080 Uiso 1 1 d D . .
H1C H 0.333(2) 0.126(2) 0.139(4) 0.080 Uiso 1 1 d D . .
O2 O 0.1325(2) -0.06790(12) 0.4393(2) 0.0568(8) Uani 1 1 d . . .
O3 O -0.6091(2) -0.16686(12) 0.4499(2) 0.0490(7) Uani 1 1 d . A .
O4 O -0.5000 -0.4212(2) 0.2500 0.125(3) Uani 1 2 d S . .
O5 O -0.4218(4) -0.3265(3) 0.2858(5) 0.0425(14) Uani 0.50 1 d P . .
O5A O -0.4527(10) -0.3416(5) 0.3355(8) 0.034(3) Uani 0.25 1 d P . .
O6 O -0.5854(6) -0.3614(3) 0.3291(7) 0.144(3) Uani 0.75 1 d P . .
O7 O -0.7103(3) -0.4076(2) 0.1174(3) 0.0753(11) Uani 1 1 d D . .
H702 H -0.691(4) -0.419(2) 0.063(2) 0.080 Uiso 1 1 d D . .
H701 H -0.668(4) -0.3823(19) 0.138(4) 0.080 Uiso 1 1 d D . .
N1 N 0.4198(2) 0.07258(14) 0.3260(2) 0.0401(8) Uani 1 1 d . . .
N2 N 0.1654(2) 0.01601(14) 0.3625(3) 0.0474(9) Uani 1 1 d . . .
H2 H 0.1366 0.0448 0.3361 0.057 Uiso 1 1 calc R . .
N3 N 0.0024(2) -0.01537(15) 0.3821(3) 0.0516(9) Uani 1 1 d . A .
H3 H -0.0150 0.0159 0.3550 0.062 Uiso 1 1 calc R . .
N4 N -0.4887(2) -0.22428(15) 0.3874(3) 0.0474(9) Uani 1 1 d . A .
H4 H -0.4755 -0.2563 0.3606 0.057 Uiso 1 1 calc R . .
N5 N -0.6548(2) -0.25033(14) 0.3760(3) 0.0494(10) Uani 1 1 d . A .
H5 H -0.6303 -0.2812 0.3528 0.059 Uiso 1 1 calc R . .
N6 N -0.9164(2) -0.28978(13) 0.3239(2) 0.0374(7) Uani 1 1 d . . .
C1 C 0.3198(3) 0.06492(16) 0.3285(3) 0.0390(9) Uani 1 1 d . . .
H1A H 0.2787 0.0937 0.3044 0.047 Uiso 1 1 calc R . .
C2 C 0.2718(3) 0.01651(16) 0.3649(3) 0.0392(9) Uani 1 1 d . . .
C3 C 0.3333(3) -0.02653(19) 0.3984(3) 0.0517(11) Uani 1 1 d . . .
H3A H 0.3052 -0.0602 0.4210 0.062 Uiso 1 1 calc R . .
C4 C 0.4365(3) -0.01864(19) 0.3976(3) 0.0549(12) Uani 1 1 d . . .
H4A H 0.4790 -0.0469 0.4211 0.066 Uiso 1 1 calc R . .
C5 C 0.4779(3) 0.03049(19) 0.3627(3) 0.0510(11) Uani 1 1 d . . .
H5A H 0.5483 0.0351 0.3642 0.061 Uiso 1 1 calc R . .
C6 C 0.1011(3) -0.02550(17) 0.3978(3) 0.0443(10) Uani 1 1 d . . .
C7 C -0.0776(4) -0.0558(2) 0.4096(4) 0.0642(14) Uani 1 1 d D . .
C8 C -0.1012(5) -0.0971(3) 0.3334(5) 0.061(2) Uani 0.719(10) 1 d PD A 1
C9 C -0.1924(6) -0.1370(4) 0.3568(7) 0.069(2) Uani 0.719(10) 1 d PD A 1
C10 C -0.2929(6) -0.1038(4) 0.3549(7) 0.076(3) Uani 0.719(10) 1 d PD A 1
C11 C -0.3870(5) -0.1437(3) 0.3317(5) 0.063(2) Uani 0.719(10) 1 d PD A 1
C8A C -0.1574(16) -0.0560(12) 0.340(2) 0.24(3) Uani 0.281(10) 1 d PD A 2
C9A C -0.246(2) -0.0943(10) 0.372(3) 0.143(16) Uani 0.281(10) 1 d PD A 2
C10A C -0.221(2) -0.1589(10) 0.366(4) 0.24(4) Uani 0.281(10) 1 d PD A 2
C11A C -0.3101(12) -0.2041(10) 0.359(2) 0.112(11) Uani 0.281(10) 1 d PD A 2
C12 C -0.4050(3) -0.1856(2) 0.4101(4) 0.0562(12) Uani 1 1 d D . .
C13 C -0.5845(3) -0.21094(17) 0.4073(3) 0.0394(9) Uani 1 1 d . . .
C14 C -0.7606(3) -0.24602(16) 0.3776(3) 0.0382(9) Uani 1 1 d . . .
C15 C -0.8165(3) -0.20462(17) 0.4248(3) 0.0484(10) Uani 1 1 d . A .
H15 H -0.7840 -0.1761 0.4590 0.058 Uiso 1 1 calc R . .
C16 C -0.9211(3) -0.20695(18) 0.4197(3) 0.0506(11) Uani 1 1 d . . .
H16 H -0.9600 -0.1794 0.4502 0.061 Uiso 1 1 calc R A .
C17 C -0.9687(3) -0.24930(17) 0.3703(3) 0.0436(10) Uani 1 1 d . A .
H17 H -1.0396 -0.2501 0.3687 0.052 Uiso 1 1 calc R . .
C18 C -0.8146(3) -0.28654(16) 0.3264(3) 0.0391(9) Uani 1 1 d . A .
H18 H -0.7777 -0.3131 0.2918 0.047 Uiso 1 1 calc R . .

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
Zn 0.0218(3) 0.0386(4) 0.0451(4) 0.000 -0.0001(2) 0.000
S 0.0427(9) 0.0309(8) 0.0690(11) 0.000 -0.0033(7) 0.000
O1 0.0325(15) 0.061(2) 0.0458(16) 0.0079(15) -0.0078(13) -0.0109(13)
O2 0.0599(19) 0.0403(17) 0.070(2) 0.0165(16) -0.0058(16) -0.0058(14)
O3 0.0454(16) 0.0431(16) 0.0586(18) -0.0176(15) -0.0019(14) -0.0051(13)
O4 0.243(10) 0.033(3) 0.098(5) 0.000 -0.023(5) 0.000
O5 0.034(3) 0.032(3) 0.062(4) -0.010(3) -0.001(3) -0.009(2)
O5A 0.047(7) 0.024(6) 0.031(6) -0.013(5) -0.014(5) 0.012(5)
O6 0.114(6) 0.098(5) 0.220(9) -0.023(5) 0.065(6) -0.012(4)
O7 0.045(2) 0.120(3) 0.060(2) -0.014(2) 0.0004(17) 0.017(2)
N1 0.0347(17) 0.0384(18) 0.0473(18) 0.0074(15) -0.0024(14) 0.0011(14)
N2 0.0351(18) 0.0387(19) 0.069(2) 0.0183(17) -0.0006(17) -0.0045(14)
N3 0.0398(19) 0.042(2) 0.073(2) 0.0122(18) -0.0045(18) -0.0112(16)
N4 0.0292(18) 0.046(2) 0.067(2) -0.0135(18) 0.0002(16) -0.0089(15)
N5 0.0266(17) 0.0374(19) 0.084(3) -0.0239(18) 0.0013(17) -0.0030(14)
N6 0.0251(16) 0.0377(18) 0.0494(18) -0.0014(15) -0.0021(14) -0.0008(13)
C1 0.0322(19) 0.036(2) 0.049(2) 0.0055(18) -0.0020(17) 0.0036(16)
C2 0.041(2) 0.035(2) 0.042(2) 0.0047(17) -0.0027(17) 0.0008(17)
C3 0.051(3) 0.041(2) 0.063(3) 0.013(2) -0.002(2) 0.001(2)
C4 0.048(3) 0.045(3) 0.072(3) 0.018(2) -0.005(2) 0.011(2)
C5 0.038(2) 0.054(3) 0.060(3) 0.011(2) -0.006(2) 0.007(2)
C6 0.051(2) 0.035(2) 0.046(2) 0.0007(19) -0.0039(19) -0.0082(19)
C7 0.062(3) 0.058(3) 0.074(3) 0.008(3) -0.001(3) -0.030(2)
C8 0.048(4) 0.068(5) 0.067(4) 0.007(4) 0.000(3) -0.015(3)
C9 0.051(5) 0.055(6) 0.102(6) 0.006(4) 0.003(4) -0.018(4)
C10 0.058(5) 0.061(6) 0.110(7) 0.012(5) -0.017(5) -0.031(4)
C11 0.050(4) 0.070(5) 0.070(5) 0.007(4) -0.017(3) -0.024(3)
C8A 0.052(14) 0.13(2) 0.55(8) 0.23(4) -0.11(3) -0.074(16)
C9A 0.08(2) 0.08(2) 0.27(4) 0.02(2) -0.01(2) -0.086(19)
C10A 0.09(2) 0.051(17) 0.58(10) 0.06(3) 0.15(4) -0.015(14)
C11A 0.035(10) 0.12(2) 0.19(3) -0.065(19) 0.000(13) -0.020(11)
C12 0.036(2) 0.059(3) 0.074(3) -0.004(2) -0.005(2) -0.020(2)
C13 0.035(2) 0.039(2) 0.043(2) -0.0022(19) -0.0028(17) -0.0058(17)
C14 0.0308(19) 0.031(2) 0.053(2) -0.0015(18) -0.0004(17) -0.0022(15)
C15 0.040(2) 0.038(2) 0.068(3) -0.013(2) 0.000(2) -0.0039(18)
C16 0.038(2) 0.043(2) 0.071(3) -0.011(2) 0.007(2) 0.0091(18)
C17 0.0271(18) 0.040(2) 0.064(3) -0.003(2) 0.0016(18) 0.0035(17)
C18 0.0303(19) 0.036(2) 0.051(2) -0.0038(18) 0.0008(17) 0.0022(16)

_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
Zn O1 2.127(3) . ?
Zn O1 2.127(3) 4_655 ?
Zn N6 2.196(3) 7_565 ?
Zn N6 2.196(3) 6_766 ?
Zn N1 2.232(3) . ?
Zn N1 2.232(3) 4_655 ?
S O4 1.386(6) . ?
S O5 1.421(6) . ?
S O5 1.421(6) 4_455 ?
S O5A 1.446(10) . ?
S O5A 1.446(10) 4_455 ?
S O6 1.585(8) . ?
S O6 1.585(8) 4_455 ?
O1 H1B 0.86(2) . ?
O1 H1C 0.84(2) . ?
O2 C6 1.229(5) . ?
O3 C13 1.242(5) . ?
O5 O5A 0.887(12) . ?
O5A O6 1.803(15) . ?
O7 H702 0.86(2) . ?
O7 H701 0.87(2) . ?
N1 C1 1.324(5) . ?
N1 C5 1.353(5) . ?
N2 C6 1.384(5) . ?
N2 C2 1.396(5) . ?
N2 H2 0.8600 . ?
N3 C6 1.335(5) . ?
N3 C7 1.467(5) . ?
N3 H3 0.8600 . ?
N4 C13 1.326(5) . ?
N4 C12 1.462(5) . ?
N4 H4 0.8600 . ?
N5 C13 1.379(5) . ?
N5 C14 1.392(5) . ?
N5 H5 0.8600 . ?
N6 C18 1.337(5) . ?
N6 C17 1.345(5) . ?
N6 Zn 2.196(3) 6_456 ?
C1 C2 1.399(5) . ?
C1 H1A 0.9300 . ?
C2 C3 1.379(5) . ?
C3 C4 1.366(6) . ?
C3 H3A 0.9300 . ?
C4 C5 1.369(6) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C7 C8A 1.442(18) . ?
C7 C8 1.485(8) . ?
C8 C9 1.556(10) . ?
C9 C10 1.531(11) . ?
C10 C11 1.584(9) . ?
C11 C12 1.504(8) . ?
C8A C9A 1.541(17) . ?
C9A C10A 1.558(19) . ?
C10A C11A 1.585(18) . ?
C11A C12 1.505(15) . ?
C14 C15 1.390(6) . ?
C14 C18 1.391(5) . ?
C15 C16 1.376(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(6) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 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
O1 Zn O1 179.94(18) . 4_655 ?
O1 Zn N6 90.38(12) . 7_565 ?
O1 Zn N6 89.57(11) 4_655 7_565 ?
O1 Zn N6 89.57(11) . 6_766 ?
O1 Zn N6 90.38(12) 4_655 6_766 ?
N6 Zn N6 87.37(16) 7_565 6_766 ?
O1 Zn N1 91.75(11) . . ?
O1 Zn N1 88.29(12) 4_655 . ?
N6 Zn N1 93.88(12) 7_565 . ?
N6 Zn N1 178.17(11) 6_766 . ?
O1 Zn N1 88.29(12) . 4_655 ?
O1 Zn N1 91.75(11) 4_655 4_655 ?
N6 Zn N1 178.17(11) 7_565 4_655 ?
N6 Zn N1 93.88(12) 6_766 4_655 ?
N1 Zn N1 84.90(17) . 4_655 ?
O4 S O5 126.3(3) . . ?
O4 S O5 126.3(3) . 4_455 ?
O5 S O5 107.4(5) . 4_455 ?
O4 S O5A 109.7(5) . . ?
O5 S O5A 36.0(5) . . ?
O5 S O5A 114.2(5) 4_455 . ?
O4 S O5A 109.7(5) . 4_455 ?
O5 S O5A 114.2(5) . 4_455 ?
O5 S O5A 36.0(5) 4_455 4_455 ?
O5A S O5A 140.7(9) . 4_455 ?
O4 S O6 90.8(2) . . ?
O5 S O6 104.4(4) . . ?
O5 S O6 74.6(4) 4_455 . ?
O5A S O6 72.9(6) . . ?
O5A S O6 106.6(7) 4_455 . ?
O4 S O6 90.8(2) . 4_455 ?
O5 S O6 74.6(4) . 4_455 ?
O5 S O6 104.4(4) 4_455 4_455 ?
O5A S O6 106.6(7) . 4_455 ?
O5A S O6 72.9(6) 4_455 4_455 ?
O6 S O6 178.4(5) . 4_455 ?
Zn O1 H1B 119(4) . . ?
Zn O1 H1C 128(4) . . ?
H1B O1 H1C 110(5) . . ?
O5A O5 S 73.5(8) . . ?
O5 O5A S 70.4(8) . . ?
O5 O5A O6 120.3(11) . . ?
S O5A O6 57.1(5) . . ?
S O6 O5A 50.0(4) . . ?
H702 O7 H701 110(6) . . ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Zn 125.5(3) . . ?
C5 N1 Zn 117.3(3) . . ?
C6 N2 C2 127.4(3) . . ?
C6 N2 H2 116.3 . . ?
C2 N2 H2 116.3 . . ?
C6 N3 C7 122.2(4) . . ?
C6 N3 H3 118.9 . . ?
C7 N3 H3 118.9 . . ?
C13 N4 C12 121.2(4) . . ?
C13 N4 H4 119.4 . . ?
C12 N4 H4 119.4 . . ?
C13 N5 C14 127.7(3) . . ?
C13 N5 H5 116.1 . . ?
C14 N5 H5 116.1 . . ?
C18 N6 C17 117.1(3) . . ?
C18 N6 Zn 123.5(3) . 6_456 ?
C17 N6 Zn 119.4(2) . 6_456 ?
N1 C1 C2 124.5(4) . . ?
N1 C1 H1A 117.7 . . ?
C2 C1 H1A 117.7 . . ?
C3 C2 N2 126.0(4) . . ?
C3 C2 C1 117.4(4) . . ?
N2 C2 C1 116.6(3) . . ?
C4 C3 C2 118.6(4) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4A 119.6 . . ?
C5 C4 H4A 119.6 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 H5A 118.9 . . ?
C4 C5 H5A 118.9 . . ?
O2 C6 N3 123.4(4) . . ?
O2 C6 N2 122.7(4) . . ?
N3 C6 N2 113.9(4) . . ?
C8A C7 N3 109.8(8) . . ?
C8A C7 C8 49.1(15) . . ?
N3 C7 C8 112.3(4) . . ?
C7 C8 C9 113.5(6) . . ?
C10 C9 C8 110.6(8) . . ?
C9 C10 C11 111.9(7) . . ?
C12 C11 C10 110.8(6) . . ?
C7 C8A C9A 110(2) . . ?
C8A C9A C10A 113(2) . . ?
C9A C10A C11A 120(2) . . ?
C12 C11A C10A 112.8(17) . . ?
N4 C12 C11 111.2(4) . . ?
N4 C12 C11A 109.6(8) . . ?
C11 C12 C11A 72.7(12) . . ?
O3 C13 N4 123.1(4) . . ?
O3 C13 N5 122.9(4) . . ?
N4 C13 N5 114.0(4) . . ?
C15 C14 C18 117.5(4) . . ?
C15 C14 N5 125.8(4) . . ?
C18 C14 N5 116.7(3) . . ?
C16 C15 C14 118.2(4) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
N6 C17 C16 122.2(4) . . ?
N6 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
N6 C18 C14 124.1(4) . . ?
N6 C18 H18 117.9 . . ?
C14 C18 H18 117.9 . . ?

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 S O5 O5A -72.5(9) . . . . ?
O5 S O5 O5A 107.5(9) 4_455 . . . ?
O5A S O5 O5A 145.4(9) 4_455 . . . ?
O6 S O5 O5A 29.4(9) . . . . ?
O6 S O5 O5A -151.9(9) 4_455 . . . ?
S O5 O5A O6 -29.0(8) . . . . ?
O4 S O5A O5 125.3(7) . . . . ?
O5 S O5A O5 -86.4(10) 4_455 . . . ?
O5A S O5A O5 -54.7(7) 4_455 . . . ?
O6 S O5A O5 -150.1(9) . . . . ?
O6 S O5A O5 28.3(9) 4_455 . . . ?
O4 S O5A O6 -84.5(4) . . . . ?
O5 S O5A O6 150.1(9) . . . . ?
O5 S O5A O6 63.7(5) 4_455 . . . ?
O5A S O5A O6 95.5(4) 4_455 . . . ?
O6 S O5A O6 178.5(5) 4_455 . . . ?
O4 S O6 O5A 110.4(5) . . . . ?
O5 S O6 O5A -17.6(5) . . . . ?
O5 S O6 O5A -122.0(6) 4_455 . . . ?
O5A S O6 O5A -138.8(9) 4_455 . . . ?
O6 S O6 O5A -69.6(5) 4_455 . . . ?
O5 O5A O6 S 32.9(10) . . . . ?
O1 Zn N1 C1 -34.0(3) . . . . ?
O1 Zn N1 C1 146.0(3) 4_655 . . . ?
N6 Zn N1 C1 56.5(3) 7_565 . . . ?
N6 Zn N1 C1 -170(4) 6_766 . . . ?
N1 Zn N1 C1 -122.1(4) 4_655 . . . ?
O1 Zn N1 C5 137.3(3) . . . . ?
O1 Zn N1 C5 -42.8(3) 4_655 . . . ?
N6 Zn N1 C5 -132.2(3) 7_565 . . . ?
N6 Zn N1 C5 1(4) 6_766 . . . ?
N1 Zn N1 C5 49.1(3) 4_655 . . . ?
C5 N1 C1 C2 -0.9(6) . . . . ?
Zn N1 C1 C2 170.4(3) . . . . ?
C6 N2 C2 C3 4.1(7) . . . . ?
C6 N2 C2 C1 -176.9(4) . . . . ?
N1 C1 C2 C3 -1.5(6) . . . . ?
N1 C1 C2 N2 179.4(4) . . . . ?
N2 C2 C3 C4 -178.5(4) . . . . ?
C1 C2 C3 C4 2.5(6) . . . . ?
C2 C3 C4 C5 -1.3(7) . . . . ?
C1 N1 C5 C4 2.3(6) . . . . ?
Zn N1 C5 C4 -169.7(4) . . . . ?
C3 C4 C5 N1 -1.3(8) . . . . ?
C7 N3 C6 O2 -3.0(7) . . . . ?
C7 N3 C6 N2 176.7(4) . . . . ?
C2 N2 C6 O2 2.1(7) . . . . ?
C2 N2 C6 N3 -177.6(4) . . . . ?
C6 N3 C7 C8A -143.2(18) . . . . ?
C6 N3 C7 C8 -90.3(6) . . . . ?
C8A C7 C8 C9 -77.2(13) . . . . ?
N3 C7 C8 C9 -174.7(6) . . . . ?
C7 C8 C9 C10 70.9(9) . . . . ?
C8 C9 C10 C11 153.9(7) . . . . ?
C9 C10 C11 C12 66.7(9) . . . . ?
N3 C7 C8A C9A -174.9(19) . . . . ?
C8 C7 C8A C9A 82(2) . . . . ?
C7 C8A C9A C10A -73(4) . . . . ?
C8A C9A C10A C11A -157(4) . . . . ?
C9A C10A C11A C12 -32(5) . . . . ?
C13 N4 C12 C11 -87.4(6) . . . . ?
C13 N4 C12 C11A -165.8(13) . . . . ?
C10 C11 C12 N4 -177.4(5) . . . . ?
C10 C11 C12 C11A -72.6(10) . . . . ?
C10A C11A C12 N4 171(3) . . . . ?
C10A C11A C12 C11 64(3) . . . . ?
C12 N4 C13 O3 -3.6(7) . . . . ?
C12 N4 C13 N5 176.2(4) . . . . ?
C14 N5 C13 O3 6.6(7) . . . . ?
C14 N5 C13 N4 -173.2(4) . . . . ?
C13 N5 C14 C15 -10.9(7) . . . . ?
C13 N5 C14 C18 168.5(4) . . . . ?
C18 C14 C15 C16 1.3(6) . . . . ?
N5 C14 C15 C16 -179.4(4) . . . . ?
C14 C15 C16 C17 0.7(7) . . . . ?
C18 N6 C17 C16 -1.2(6) . . . . ?
Zn N6 C17 C16 178.3(3) 6_456 . . . ?
C15 C16 C17 N6 -0.9(7) . . . . ?
C17 N6 C18 C14 3.4(6) . . . . ?
Zn N6 C18 C14 -176.0(3) 6_456 . . . ?
C15 C14 C18 N6 -3.6(6) . . . . ?
N5 C14 C18 N6 177.1(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
N4 H4 O5 0.86 2.08 2.934(7) 170.0 .
N5 H5 O6 0.86 2.00 2.843(7) 165.7 .
C3 H3A O2 0.93 2.29 2.868(6) 119.9 .
C15 H15 O3 0.93 2.31 2.883(5) 119.6 .
O1 H1C O7 0.84(2) 1.82(2) 2.649(4) 171(6) 7_565
N2 H2 O4 0.86 2.31 3.070(4) 147.4 6_666
N2 H2 O6 0.86 2.31 3.104(7) 153.9 7_565
N3 H3 O4 0.86 2.11 2.899(5) 152.9 6_666
O1 H1B O3 0.86(2) 1.95(3) 2.760(4) 157(5) 8_655
N2 H2 O4 0.86 2.31 3.070(4) 147.4 6_666
N3 H3 O4 0.86 2.11 2.899(5) 152.9 6_666
N5 H5 O5 0.86 2.34 3.078(8) 144.7 4_455
O7 H702 O2 0.86(2) 1.93(2) 2.782(5) 169(5) 2_444

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.39
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.079

####END