#Electronic Supplementary Material for CrystEngComm
#This Journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_section_title              
;An Unprecedented 1D armed-polyrotaxane chain
Constructed from V-shaped tetracarboxylate ligand
;
_publ_contact_author_name        'Prof. Dong-Sheng Li'
_publ_contact_author_email       LIDONGSHENG1@126.COM
loop_
_publ_author_name
'Dong-Sheng Li'
'Feng Fu'
'Xiao-Ming Gao'
'Huai-Ming Hu'
;
Ji-Jiang Wang
;
'Ji-Wu Wang'
'Ya-Pan Wu'

# Attachment '1.cif'

data_xb1774m
_database_code_depnum_ccdc_archive 'CCDC 666193'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H23 N3 O10 S Zn'
_chemical_formula_weight         731.02

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.1839(6)
_cell_length_b                   10.1779(8)
_cell_length_c                   19.0655(15)
_cell_angle_alpha                102.5700(10)
_cell_angle_beta                 97.2870(10)
_cell_angle_gamma                93.1490(10)
_cell_volume                     1531.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2738
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      25.45

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      1.583
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             748
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7619
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5305
_reflns_number_gt                4244
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of 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^)+(0.0538P)^2^+0.1934P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5305
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0977
_refine_ls_wR_factor_gt          0.0940
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.52332(4) 0.57774(3) 0.277799(16) 0.03005(11) Uani 1 1 d . . .
S1 S 0.95055(9) 1.02682(7) 0.70510(4) 0.03284(17) Uani 1 1 d . . .
N1 N 0.3215(3) 0.5149(2) 0.31613(13) 0.0364(5) Uani 1 1 d . . .
N2 N 0.4670(3) 0.6884(2) 0.20452(12) 0.0330(5) Uani 1 1 d . . .
N3 N 0.1578(3) 1.3085(2) -0.07642(13) 0.0447(6) Uani 1 1 d . . .
O1 O 0.4540(3) 0.8030(2) 0.38312(10) 0.0494(6) Uani 1 1 d . . .
O2 O 0.6632(2) 0.67521(19) 0.36934(10) 0.0399(5) Uani 1 1 d . . .
O3 O 0.2903(2) 0.8277(2) 0.48717(11) 0.0504(6) Uani 1 1 d . . .
H3 H 0.3404 0.8326 0.4531 0.076 Uiso 1 1 calc R . .
O4 O 0.3476(3) 0.8318(4) 0.60208(14) 0.0978(11) Uani 1 1 d . . .
O5 O 0.8382(3) 1.10711(19) 0.74486(10) 0.0453(5) Uani 1 1 d . . .
O6 O 1.1017(2) 1.0903(2) 0.69239(11) 0.0453(5) Uani 1 1 d . . .
O7 O 1.3294(3) 0.5509(2) 0.75733(13) 0.0566(6) Uani 1 1 d . . .
O8 O 1.4833(3) 0.7466(2) 0.78121(15) 0.0637(7) Uani 1 1 d . . .
O9 O 1.2501(3) 0.6200(2) 0.91237(12) 0.0594(7) Uani 1 1 d . . .
O10 O 1.0292(3) 0.4879(2) 0.85507(14) 0.0618(7) Uani 1 1 d . . .
H10A H 1.0731 0.4319 0.8746 0.093 Uiso 1 1 calc R . .
C1 C 0.5870(4) 0.7636(3) 0.40710(15) 0.0335(6) Uani 1 1 d . . .
C2 C 0.6670(3) 0.8230(2) 0.48437(14) 0.0298(6) Uani 1 1 d . . .
C3 C 0.8391(3) 0.8427(3) 0.49464(15) 0.0344(6) Uani 1 1 d . . .
H3A H 0.8956 0.8145 0.4554 0.041 Uiso 1 1 calc R . .
C4 C 0.9277(3) 0.9030(3) 0.56148(14) 0.0327(6) Uani 1 1 d . . .
H4 H 1.0424 0.9168 0.5674 0.039 Uiso 1 1 calc R . .
C5 C 0.8421(3) 0.9423(3) 0.61940(14) 0.0288(6) Uani 1 1 d . . .
C6 C 0.6711(3) 0.9176(3) 0.61176(14) 0.0315(6) Uani 1 1 d . . .
H6 H 0.6167 0.9403 0.6521 0.038 Uiso 1 1 calc R . .
C7 C 0.5812(3) 0.8594(3) 0.54430(14) 0.0307(6) Uani 1 1 d . . .
C8 C 0.3956(4) 0.8374(3) 0.54567(17) 0.0452(7) Uani 1 1 d . . .
C9 C 0.9996(3) 0.8958(3) 0.75011(13) 0.0291(6) Uani 1 1 d . . .
C10 C 1.1532(3) 0.8444(2) 0.74773(13) 0.0291(6) Uani 1 1 d . . .
H10 H 1.2290 0.8776 0.7220 0.035 Uiso 1 1 calc R . .
C11 C 1.1930(3) 0.7436(2) 0.78371(13) 0.0285(6) Uani 1 1 d . . .
C12 C 1.0780(3) 0.6962(3) 0.82300(14) 0.0307(6) Uani 1 1 d . . .
C13 C 0.9235(4) 0.7461(3) 0.82367(16) 0.0391(7) Uani 1 1 d . . .
H13 H 0.8467 0.7123 0.8487 0.047 Uiso 1 1 calc R . .
C14 C 0.8837(4) 0.8465(3) 0.78701(15) 0.0374(7) Uani 1 1 d . . .
H14 H 0.7804 0.8801 0.7872 0.045 Uiso 1 1 calc R . .
C15 C 1.3521(3) 0.6783(3) 0.77446(14) 0.0335(6) Uani 1 1 d . . .
C16 C 1.1278(4) 0.5961(3) 0.86784(15) 0.0369(7) Uani 1 1 d . . .
C17 C 0.3597(4) 0.6376(3) 0.14438(15) 0.0428(7) Uani 1 1 d . . .
H17 H 0.3165 0.5484 0.1365 0.051 Uiso 1 1 calc R . .
C18 C 0.3100(4) 0.7094(3) 0.09377(16) 0.0460(8) Uani 1 1 d . . .
H18 H 0.2349 0.6690 0.0529 0.055 Uiso 1 1 calc R . .
C19 C 0.3723(4) 0.8430(3) 0.10377(15) 0.0377(7) Uani 1 1 d . . .
C20 C 0.4838(4) 0.8960(3) 0.16570(17) 0.0446(8) Uani 1 1 d . . .
H20 H 0.5295 0.9847 0.1743 0.053 Uiso 1 1 calc R . .
C21 C 0.5276(4) 0.8176(3) 0.21502(17) 0.0419(7) Uani 1 1 d . . .
H21 H 0.6014 0.8557 0.2567 0.050 Uiso 1 1 calc R . .
C22 C 0.3113(4) 0.9207(3) 0.05065(16) 0.0435(7) Uani 1 1 d . . .
H22 H 0.2403 0.8747 0.0096 0.052 Uiso 1 1 calc R . .
C23 C 0.3499(4) 1.0505(3) 0.05696(16) 0.0420(7) Uani 1 1 d . . .
H23 H 0.4272 1.0938 0.0964 0.050 Uiso 1 1 calc R . .
C24 C 0.2830(4) 1.1339(3) 0.00784(15) 0.0368(7) Uani 1 1 d . . .
C25 C 0.3495(4) 1.2666(3) 0.01960(17) 0.0446(7) Uani 1 1 d . . .
H25 H 0.4378 1.2996 0.0562 0.054 Uiso 1 1 calc R . .
C26 C 0.2842(4) 1.3492(3) -0.02310(17) 0.0474(8) Uani 1 1 d . . .
H26 H 0.3304 1.4377 -0.0143 0.057 Uiso 1 1 calc R . .
C27 C 0.0958(4) 1.1802(3) -0.08949(16) 0.0467(8) Uani 1 1 d . . .
H27 H 0.0089 1.1496 -0.1270 0.056 Uiso 1 1 calc R . .
C28 C 0.1560(4) 1.0911(3) -0.04928(16) 0.0449(8) Uani 1 1 d . . .
H28 H 0.1110 1.0018 -0.0607 0.054 Uiso 1 1 calc R . .
C29 C 0.1779(4) 0.5729(3) 0.31031(16) 0.0428(7) Uani 1 1 d . . .
H29 H 0.1565 0.6199 0.2739 0.051 Uiso 1 1 calc R . .
C30 C 0.0620(4) 0.5658(3) 0.35537(17) 0.0462(8) Uani 1 1 d . . .
H30 H -0.0380 0.6034 0.3477 0.055 Uiso 1 1 calc R . .
C31 C 0.0938(4) 0.5027(3) 0.41242(19) 0.0468(8) Uani 1 1 d . . .
C32 C 0.2384(5) 0.4388(4) 0.4164(2) 0.0665(11) Uani 1 1 d . . .
H32 H 0.2624 0.3911 0.4524 0.080 Uiso 1 1 calc R . .
C33 C 0.3467(4) 0.4455(3) 0.3678(2) 0.0568(10) Uani 1 1 d . . .
H33 H 0.4417 0.3997 0.3710 0.068 Uiso 1 1 calc R . .
C34 C -0.0206(4) 0.5079(3) 0.46658(19) 0.0538(9) Uani 1 1 d . . .
H34 H -0.1297 0.5235 0.4528 0.065 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
Zn1 0.0318(2) 0.03236(19) 0.02905(18) 0.01004(13) 0.00802(13) 0.00861(13)
S1 0.0356(4) 0.0297(4) 0.0320(4) 0.0087(3) -0.0037(3) 0.0053(3)
N1 0.0371(14) 0.0338(13) 0.0418(14) 0.0098(11) 0.0156(11) 0.0057(10)
N2 0.0358(13) 0.0344(13) 0.0316(13) 0.0107(10) 0.0086(10) 0.0070(10)
N3 0.0561(17) 0.0389(15) 0.0411(15) 0.0166(12) 0.0001(13) 0.0075(12)
O1 0.0572(14) 0.0501(13) 0.0373(12) 0.0058(10) -0.0080(10) 0.0244(11)
O2 0.0364(11) 0.0468(12) 0.0332(11) 0.0005(9) 0.0062(9) 0.0062(9)
O3 0.0301(11) 0.0684(15) 0.0501(13) 0.0117(12) -0.0019(10) 0.0065(11)
O4 0.0355(14) 0.208(4) 0.0549(16) 0.042(2) 0.0132(13) -0.0063(18)
O5 0.0557(14) 0.0387(11) 0.0383(11) 0.0021(9) -0.0015(10) 0.0212(10)
O6 0.0410(12) 0.0443(12) 0.0498(12) 0.0209(10) -0.0088(10) -0.0094(9)
O7 0.0504(14) 0.0323(12) 0.0895(18) 0.0058(11) 0.0277(13) 0.0150(10)
O8 0.0338(13) 0.0537(14) 0.099(2) 0.0036(13) 0.0156(13) 0.0077(11)
O9 0.0681(16) 0.0562(14) 0.0507(14) 0.0253(11) -0.0202(13) -0.0094(12)
O10 0.0593(15) 0.0502(14) 0.0785(17) 0.0406(13) -0.0199(13) -0.0086(12)
C1 0.0387(17) 0.0309(15) 0.0321(15) 0.0094(12) 0.0066(13) 0.0006(12)
C2 0.0351(16) 0.0251(14) 0.0315(14) 0.0102(11) 0.0054(12) 0.0058(11)
C3 0.0348(17) 0.0359(15) 0.0351(15) 0.0094(12) 0.0115(13) 0.0070(12)
C4 0.0254(15) 0.0372(15) 0.0376(16) 0.0119(12) 0.0060(12) 0.0029(12)
C5 0.0291(15) 0.0294(14) 0.0293(14) 0.0103(11) 0.0015(11) 0.0057(11)
C6 0.0317(15) 0.0351(15) 0.0300(14) 0.0090(12) 0.0081(12) 0.0092(12)
C7 0.0291(15) 0.0325(14) 0.0322(15) 0.0112(11) 0.0030(12) 0.0047(11)
C8 0.0321(17) 0.060(2) 0.0423(18) 0.0111(15) 0.0043(15) 0.0014(14)
C9 0.0293(15) 0.0307(14) 0.0265(14) 0.0068(11) -0.0002(11) 0.0038(11)
C10 0.0313(15) 0.0296(14) 0.0261(13) 0.0043(11) 0.0053(11) 0.0047(11)
C11 0.0296(15) 0.0267(13) 0.0263(13) 0.0016(11) 0.0004(11) 0.0047(11)
C12 0.0355(16) 0.0259(14) 0.0292(14) 0.0052(11) 0.0009(12) 0.0014(11)
C13 0.0378(17) 0.0405(16) 0.0440(17) 0.0154(13) 0.0144(14) 0.0038(13)
C14 0.0308(16) 0.0408(16) 0.0423(17) 0.0119(13) 0.0054(13) 0.0083(13)
C15 0.0334(17) 0.0357(16) 0.0320(15) 0.0073(12) 0.0050(12) 0.0089(13)
C16 0.0461(19) 0.0339(16) 0.0310(15) 0.0103(12) 0.0021(14) 0.0031(13)
C17 0.058(2) 0.0326(16) 0.0353(16) 0.0067(13) 0.0007(15) 0.0016(14)
C18 0.064(2) 0.0411(18) 0.0312(16) 0.0101(13) -0.0029(15) 0.0066(15)
C19 0.0427(18) 0.0424(17) 0.0338(15) 0.0163(13) 0.0095(13) 0.0132(14)
C20 0.0420(18) 0.0368(17) 0.058(2) 0.0221(15) 0.0032(16) -0.0021(14)
C21 0.0373(17) 0.0451(18) 0.0444(18) 0.0182(14) -0.0019(14) -0.0027(14)
C22 0.0494(19) 0.0453(18) 0.0389(17) 0.0157(14) 0.0051(14) 0.0079(14)
C23 0.0441(18) 0.0441(18) 0.0404(17) 0.0152(14) 0.0042(14) 0.0074(14)
C24 0.0416(18) 0.0380(16) 0.0353(16) 0.0138(13) 0.0095(13) 0.0105(13)
C25 0.0465(19) 0.0432(18) 0.0433(18) 0.0131(14) -0.0026(15) 0.0042(14)
C26 0.054(2) 0.0356(17) 0.0517(19) 0.0134(15) -0.0001(17) 0.0018(15)
C27 0.056(2) 0.0414(18) 0.0404(18) 0.0135(14) -0.0075(15) 0.0018(15)
C28 0.054(2) 0.0331(16) 0.0468(18) 0.0118(14) -0.0006(15) -0.0010(14)
C29 0.0336(17) 0.059(2) 0.0353(16) 0.0085(14) 0.0038(13) 0.0064(14)
C30 0.0294(17) 0.061(2) 0.0470(18) 0.0071(16) 0.0080(14) 0.0065(14)
C31 0.0440(19) 0.0343(16) 0.068(2) 0.0124(15) 0.0285(16) 0.0034(14)
C32 0.073(3) 0.063(2) 0.096(3) 0.056(2) 0.056(2) 0.037(2)
C33 0.054(2) 0.052(2) 0.087(3) 0.0415(19) 0.0421(19) 0.0291(16)
C34 0.049(2) 0.0453(18) 0.081(2) 0.0258(18) 0.038(2) 0.0142(15)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O7 1.900(2) 2_766 ?
Zn1 O2 1.9887(19) . ?
Zn1 N2 2.003(2) . ?
Zn1 N1 2.016(2) . ?
S1 O6 1.436(2) . ?
S1 O5 1.441(2) . ?
S1 C5 1.770(3) . ?
S1 C9 1.773(3) . ?
N1 C33 1.334(4) . ?
N1 C29 1.347(4) . ?
N2 C17 1.338(4) . ?
N2 C21 1.343(4) . ?
N3 C26 1.333(4) . ?
N3 C27 1.334(4) . ?
O1 C1 1.248(3) . ?
O2 C1 1.269(3) . ?
O3 C8 1.302(4) . ?
O3 H3 0.8200 . ?
O4 C8 1.202(4) . ?
O7 C15 1.263(3) . ?
O7 Zn1 1.9002(19) 2_766 ?
O8 C15 1.223(3) . ?
O9 C16 1.204(3) . ?
O10 C16 1.289(4) . ?
O10 H10A 0.8200 . ?
C1 C2 1.513(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.408(4) . ?
C3 C4 1.379(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.392(4) . ?
C6 C7 1.388(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.528(4) . ?
C9 C14 1.385(4) . ?
C9 C10 1.390(4) . ?
C10 C11 1.384(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.402(4) . ?
C11 C15 1.507(4) . ?
C12 C13 1.389(4) . ?
C12 C16 1.507(4) . ?
C13 C14 1.388(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C17 C18 1.367(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(4) . ?
C19 C22 1.471(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.318(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.471(4) . ?
C23 H23 0.9300 . ?
C24 C28 1.383(4) . ?
C24 C25 1.388(4) . ?
C25 C26 1.375(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.367(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.384(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.383(4) . ?
C31 C34 1.474(4) . ?
C32 C33 1.371(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C34 1.323(7) 2_566 ?
C34 H34 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 Zn1 O2 99.13(9) 2_766 . ?
O7 Zn1 N2 109.36(10) 2_766 . ?
O2 Zn1 N2 115.51(9) . . ?
O7 Zn1 N1 118.97(9) 2_766 . ?
O2 Zn1 N1 101.14(9) . . ?
N2 Zn1 N1 112.07(9) . . ?
O6 S1 O5 119.73(13) . . ?
O6 S1 C5 107.26(13) . . ?
O5 S1 C5 108.33(12) . . ?
O6 S1 C9 108.53(12) . . ?
O5 S1 C9 107.41(12) . . ?
C5 S1 C9 104.59(12) . . ?
C33 N1 C29 117.0(2) . . ?
C33 N1 Zn1 116.8(2) . . ?
C29 N1 Zn1 122.82(19) . . ?
C17 N2 C21 117.3(2) . . ?
C17 N2 Zn1 120.66(18) . . ?
C21 N2 Zn1 121.99(19) . . ?
C26 N3 C27 117.6(2) . . ?
C1 O2 Zn1 112.10(18) . . ?
C8 O3 H3 109.5 . . ?
C15 O7 Zn1 129.2(2) . 2_766 ?
C16 O10 H10A 109.5 . . ?
O1 C1 O2 123.2(3) . . ?
O1 C1 C2 120.2(2) . . ?
O2 C1 C2 116.6(2) . . ?
C3 C2 C7 119.4(2) . . ?
C3 C2 C1 115.5(2) . . ?
C7 C2 C1 125.1(2) . . ?
C4 C3 C2 121.7(3) . . ?
C4 C3 H3A 119.1 . . ?
C2 C3 H3A 119.1 . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 H4 120.8 . . ?
C5 C4 H4 120.8 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 S1 119.7(2) . . ?
C6 C5 S1 119.0(2) . . ?
C7 C6 C5 120.4(2) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C2 118.7(2) . . ?
C6 C7 C8 113.7(2) . . ?
C2 C7 C8 127.6(3) . . ?
O4 C8 O3 120.3(3) . . ?
O4 C8 C7 118.9(3) . . ?
O3 C8 C7 120.8(3) . . ?
C14 C9 C10 121.2(2) . . ?
C14 C9 S1 119.2(2) . . ?
C10 C9 S1 119.6(2) . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 C15 119.4(2) . . ?
C12 C11 C15 121.1(2) . . ?
C13 C12 C11 120.5(2) . . ?
C13 C12 C16 120.4(2) . . ?
C11 C12 C16 119.1(2) . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C9 C14 C13 119.2(3) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
O8 C15 O7 126.8(3) . . ?
O8 C15 C11 121.0(2) . . ?
O7 C15 C11 112.1(2) . . ?
O9 C16 O10 124.4(3) . . ?
O9 C16 C12 120.8(3) . . ?
O10 C16 C12 114.9(2) . . ?
N2 C17 C18 123.8(3) . . ?
N2 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 116.9(3) . . ?
C20 C19 C22 124.1(3) . . ?
C18 C19 C22 118.9(3) . . ?
C19 C20 C21 120.3(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
N2 C21 C20 122.1(3) . . ?
N2 C21 H21 118.9 . . ?
C20 C21 H21 118.9 . . ?
C23 C22 C19 124.8(3) . . ?
C23 C22 H22 117.6 . . ?
C19 C22 H22 117.6 . . ?
C22 C23 C24 126.5(3) . . ?
C22 C23 H23 116.7 . . ?
C24 C23 H23 116.7 . . ?
C28 C24 C25 116.7(3) . . ?
C28 C24 C23 125.0(3) . . ?
C25 C24 C23 118.3(3) . . ?
C26 C25 C24 119.7(3) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
N3 C26 C25 123.3(3) . . ?
N3 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N3 C27 C28 122.4(3) . . ?
N3 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C27 C28 C24 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
C24 C28 H28 119.8 . . ?
N1 C29 C30 123.1(3) . . ?
N1 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 116.7(3) . . ?
C32 C31 C34 122.7(3) . . ?
C30 C31 C34 120.6(3) . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
N1 C33 C32 122.7(3) . . ?
N1 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C34 C34 C31 124.7(4) 2_566 . ?
C34 C34 H34 117.6 2_566 . ?
C31 C34 H34 117.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Zn1 N1 C33 53.7(3) 2_766 . . . ?
O2 Zn1 N1 C33 -53.4(2) . . . . ?
N2 Zn1 N1 C33 -177.0(2) . . . . ?
O7 Zn1 N1 C29 -147.9(2) 2_766 . . . ?
O2 Zn1 N1 C29 105.0(2) . . . . ?
N2 Zn1 N1 C29 -18.6(2) . . . . ?
O7 Zn1 N2 C17 76.3(2) 2_766 . . . ?
O2 Zn1 N2 C17 -172.9(2) . . . . ?
N1 Zn1 N2 C17 -57.8(2) . . . . ?
O7 Zn1 N2 C21 -107.1(2) 2_766 . . . ?
O2 Zn1 N2 C21 3.7(2) . . . . ?
N1 Zn1 N2 C21 118.8(2) . . . . ?
O7 Zn1 O2 C1 -175.35(18) 2_766 . . . ?
N2 Zn1 O2 C1 68.0(2) . . . . ?
N1 Zn1 O2 C1 -53.23(19) . . . . ?
Zn1 O2 C1 O1 -13.5(3) . . . . ?
Zn1 O2 C1 C2 167.45(17) . . . . ?
O1 C1 C2 C3 -142.3(3) . . . . ?
O2 C1 C2 C3 36.9(3) . . . . ?
O1 C1 C2 C7 37.1(4) . . . . ?
O2 C1 C2 C7 -143.7(3) . . . . ?
C7 C2 C3 C4 -3.1(4) . . . . ?
C1 C2 C3 C4 176.3(2) . . . . ?
C2 C3 C4 C5 1.0(4) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C3 C4 C5 S1 -177.15(19) . . . . ?
O6 S1 C5 C4 24.2(2) . . . . ?
O5 S1 C5 C4 154.7(2) . . . . ?
C9 S1 C5 C4 -90.9(2) . . . . ?
O6 S1 C5 C6 -155.3(2) . . . . ?
O5 S1 C5 C6 -24.8(2) . . . . ?
C9 S1 C5 C6 89.5(2) . . . . ?
C4 C5 C6 C7 -3.7(4) . . . . ?
S1 C5 C6 C7 175.84(19) . . . . ?
C5 C6 C7 C2 1.5(4) . . . . ?
C5 C6 C7 C8 179.1(2) . . . . ?
C3 C2 C7 C6 1.8(4) . . . . ?
C1 C2 C7 C6 -177.6(2) . . . . ?
C3 C2 C7 C8 -175.5(3) . . . . ?
C1 C2 C7 C8 5.2(4) . . . . ?
C6 C7 C8 O4 -21.7(5) . . . . ?
C2 C7 C8 O4 155.6(3) . . . . ?
C6 C7 C8 O3 156.8(3) . . . . ?
C2 C7 C8 O3 -25.9(5) . . . . ?
O6 S1 C9 C14 161.1(2) . . . . ?
O5 S1 C9 C14 30.3(2) . . . . ?
C5 S1 C9 C14 -84.7(2) . . . . ?
O6 S1 C9 C10 -19.0(2) . . . . ?
O5 S1 C9 C10 -149.8(2) . . . . ?
C5 S1 C9 C10 95.3(2) . . . . ?
C14 C9 C10 C11 -1.1(4) . . . . ?
S1 C9 C10 C11 179.00(19) . . . . ?
C9 C10 C11 C12 -0.9(4) . . . . ?
C9 C10 C11 C15 173.6(2) . . . . ?
C10 C11 C12 C13 2.4(4) . . . . ?
C15 C11 C12 C13 -172.1(3) . . . . ?
C10 C11 C12 C16 -174.2(2) . . . . ?
C15 C11 C12 C16 11.3(4) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C16 C12 C13 C14 174.7(3) . . . . ?
C10 C9 C14 C13 1.6(4) . . . . ?
S1 C9 C14 C13 -178.5(2) . . . . ?
C12 C13 C14 C9 -0.1(4) . . . . ?
Zn1 O7 C15 O8 -10.5(5) 2_766 . . . ?
Zn1 O7 C15 C11 167.12(19) 2_766 . . . ?
C10 C11 C15 O8 49.0(4) . . . . ?
C12 C11 C15 O8 -136.6(3) . . . . ?
C10 C11 C15 O7 -128.9(3) . . . . ?
C12 C11 C15 O7 45.5(3) . . . . ?
C13 C12 C16 O9 -122.7(3) . . . . ?
C11 C12 C16 O9 53.9(4) . . . . ?
C13 C12 C16 O10 56.4(4) . . . . ?
C11 C12 C16 O10 -127.0(3) . . . . ?
C21 N2 C17 C18 0.2(4) . . . . ?
Zn1 N2 C17 C18 177.0(2) . . . . ?
N2 C17 C18 C19 0.0(5) . . . . ?
C17 C18 C19 C20 0.2(5) . . . . ?
C17 C18 C19 C22 -177.0(3) . . . . ?
C18 C19 C20 C21 -0.7(4) . . . . ?
C22 C19 C20 C21 176.3(3) . . . . ?
C17 N2 C21 C20 -0.8(4) . . . . ?
Zn1 N2 C21 C20 -177.4(2) . . . . ?
C19 C20 C21 N2 1.0(5) . . . . ?
C20 C19 C22 C23 -2.8(5) . . . . ?
C18 C19 C22 C23 174.2(3) . . . . ?
C19 C22 C23 C24 -175.5(3) . . . . ?
C22 C23 C24 C28 6.7(5) . . . . ?
C22 C23 C24 C25 -174.3(3) . . . . ?
C28 C24 C25 C26 2.3(5) . . . . ?
C23 C24 C25 C26 -176.8(3) . . . . ?
C27 N3 C26 C25 -1.7(5) . . . . ?
C24 C25 C26 N3 0.0(5) . . . . ?
C26 N3 C27 C28 1.1(5) . . . . ?
N3 C27 C28 C24 1.3(5) . . . . ?
C25 C24 C28 C27 -2.9(5) . . . . ?
C23 C24 C28 C27 176.1(3) . . . . ?
C33 N1 C29 C30 1.5(4) . . . . ?
Zn1 N1 C29 C30 -156.8(2) . . . . ?
N1 C29 C30 C31 3.4(5) . . . . ?
C29 C30 C31 C32 -5.6(5) . . . . ?
C29 C30 C31 C34 172.8(3) . . . . ?
C30 C31 C32 C33 3.3(5) . . . . ?
C34 C31 C32 C33 -175.1(4) . . . . ?
C29 N1 C33 C32 -4.0(5) . . . . ?
Zn1 N1 C33 C32 155.6(3) . . . . ?
C31 C32 C33 N1 1.6(6) . . . . ?
C32 C31 C34 C34 21.7(6) . . . 2_566 ?
C30 C31 C34 C34 -156.6(4) . . . 2_566 ?

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
O3 H3 O1 0.82 1.70 2.508(3) 165.9 .
O10 H10A N3 0.82 1.84 2.654(3) 175.1 1_646

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057