#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:40:22 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180349 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/18/7201868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7201868
loop_
_publ_author_name
'Gao, Xiao-Ming'
'Li, Dong-sheng'
'Wang, Ji-Jiang'
'Fu, Feng'
'Wu, Ya-Pan'
'Hu, Huai-Ming'
'Wang, Ji-Wu'
_publ_section_title
;
 A novel 1D armed-polyrotaxane chain constructed from a V-shaped
 tetracarboxylate ligand
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              479
_journal_paper_doi               10.1039/b717415b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C34 H23 N3 O10 S Zn'
_chemical_formula_weight         731.02
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.5700(10)
_cell_angle_beta                 97.2870(10)
_cell_angle_gamma                93.1490(10)
_cell_formula_units_Z            2
_cell_length_a                   8.1839(6)
_cell_length_b                   10.1779(8)
_cell_length_c                   19.0655(15)
_cell_measurement_reflns_used    2738
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.45
_cell_measurement_theta_min      2.55
_cell_volume                     1531.9(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0363
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            7619
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.938
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.7356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.1934P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                4244
_reflns_number_total             5305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717415b.txt
_cod_data_source_block           xb1774m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201868
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_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'
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_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_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
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 ?
