#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:23:22 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179662 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/15/4511569.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_4511569
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
_publ_section_title
;
 Parallel and Inclined (1D → 2D) Interlacing Modes in New
 Polyrotaxane Frameworks [M2(bix)3(SO4)2] [M = Zn(II), Cd(II); Bix =
 1,4-Bis(imidazol-1-ylmethyl)benzene]
;
_journal_issue                   1
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              37
_journal_paper_doi               10.1021/cg049794+
_journal_volume                  5
_journal_year                    2005
_chemical_formula_sum            'C42 H58 N12 O16 S2 Zn2'
_chemical_formula_weight         1181.86
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.420(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.796(3)
_cell_length_b                   13.704(3)
_cell_length_c                   24.555(4)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_volume                     5310.6(18)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.1887
_diffrn_reflns_av_sigmaI/netI    0.1197
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            53828
_diffrn_reflns_theta_full        24.01
_diffrn_reflns_theta_max         24.01
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        3
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.379
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       0.0064(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         8345
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_obs          0.0884
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1744P)²+4.4636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3106
_refine_ls_wR_factor_obs         0.2376
_reflns_number_observed          4003
_reflns_number_total             8345
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            cg049794%2Bsi20040625_103550.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        5310.6(17)
_cod_original_sg_symbol_H-M      'P2(1)/n  '
_cod_database_code               4511569
#BEGIN Tags that were not found in dictionaries:
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        43
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Zn1 Zn 0.70446(8) 0.36213(8) 0.25151(5) 0.0560(5) Uani 1 1 d .
Zn2 Zn 0.73780(8) 1.01848(9) -0.01717(5) 0.0609(5) Uani 1 1 d .
S1 S 0.7257(3) 0.2542(2) 0.14539(12) 0.0806(11) Uani 1 1 d D
S2 S 0.7833(2) 0.9211(3) -0.12802(13) 0.0770(9) Uani 1 1 d D
N13 N 0.5335(5) 0.9496(5) 0.0758(3) 0.048(2) Uani 1 1 d .
N12 N 0.5175(6) 0.5710(6) 0.2743(3) 0.057(2) Uani 1 1 d .
N32 N 0.7528(6) 0.1747(6) 0.3826(4) 0.058(2) Uani 1 1 d .
C110 C 0.4821(6) 0.8841(7) 0.1635(4) 0.052(3) Uani 1 1 d .
N14 N 0.6370(5) 0.9686(6) 0.0210(3) 0.053(2) Uani 1 1 d .
N11 N 0.6032(6) 0.4481(6) 0.2581(3) 0.059(2) Uani 1 1 d .
C112 C 0.4175(7) 0.8778(8) 0.2000(4) 0.059(3) Uani 1 1 d .
H112 H 0.3715 0.9203 0.1969 0.071 Uiso 1 1 calc R
C18 C 0.4767(7) 0.9653(7) 0.1218(4) 0.056(3) Uani 1 1 d .
H110 H 0.4187 0.9707 0.1075 0.068 Uiso 1 1 calc R
H19 H 0.4916 1.0265 0.1396 0.068 Uiso 1 1 calc R
N23 N 0.9659(6) 0.9212(6) 0.0482(4) 0.058(2) Uani 1 1 d .
C15 C 0.5226(7) 0.8805(7) 0.0358(4) 0.060(3) Uani 1 1 d .
H15 H 0.4793 0.8346 0.0324 0.072 Uiso 1 1 calc R
N35 N 1.2206(6) 0.3432(6) 0.4606(4) 0.059(2) Uani 1 1 d .
N34 N 1.1773(6) 0.1921(6) 0.4573(4) 0.062(2) Uani 1 1 d .
N24 N 0.8448(6) 0.9915(6) 0.0254(4) 0.057(2) Uani 1 1 d .
C36 C 1.1924(7) 0.2691(8) 0.4882(5) 0.064(3) Uani 1 1 d .
H36 H 1.1841 0.2708 0.5254 0.077 Uiso 1 1 calc R
O13 O 0.7371(8) 0.3408(6) 0.1154(4) 0.126(4) Uani 1 1 d D
C26 C 0.8974(7) 0.9200(7) 0.0135(4) 0.057(3) Uani 1 1 d .
H26 H 0.8884 0.8753 -0.0147 0.068 Uiso 1 1 calc R
C210 C 1.0213(7) 0.7650(8) 0.0847(5) 0.062(3) Uani 1 1 d .
N31 N 0.7180(5) 0.2877(6) 0.3216(3) 0.052(2) Uani 1 1 d .
O21 O 0.7299(5) 0.9369(7) -0.0821(3) 0.103(3) Uani 1 1 d D
C39 C 0.8755(8) 0.0849(8) 0.4235(5) 0.068(3) Uani 1 1 d .
C111 C 0.4217(7) 0.8078(8) 0.2411(4) 0.065(3) Uani 1 1 d .
H111 H 0.3793 0.8055 0.2662 0.078 Uiso 1 1 calc R
C29 C 1.0065(7) 0.6039(8) 0.1525(6) 0.067(3) Uani 1 1 d .
C113 C 0.5475(7) 0.7484(8) 0.2066(5) 0.065(3) Uani 1 1 d .
H113 H 0.5916 0.7034 0.2081 0.078 Uiso 1 1 calc R
N22 N 0.9264(6) 0.5061(6) 0.2185(4) 0.063(2) Uani 1 1 d .
N21 N 0.8046(6) 0.4493(6) 0.2445(4) 0.058(2) Uani 1 1 d .
C17 C 0.4916(8) 0.6686(7) 0.2912(5) 0.066(3) Uani 1 1 d .
H17 H 0.5316 0.6919 0.3193 0.079 Uiso 1 1 calc R
H18 H 0.4366 0.6640 0.3071 0.079 Uiso 1 1 calc R
C114 C 0.5461(7) 0.8156(8) 0.1671(4) 0.065(3) Uani 1 1 d .
H114 H 0.5885 0.8163 0.1420 0.078 Uiso 1 1 calc R
C19 C 0.4866(7) 0.7425(7) 0.2452(4) 0.056(3) Uani 1 1 d .
C37 C 0.7813(8) 0.0810(8) 0.4074(5) 0.078(4) Uani 1 1 d .
H38 H 0.7707 0.0284 0.3816 0.094 Uiso 1 1 calc R
H37 H 0.7492 0.0679 0.4394 0.094 Uiso 1 1 calc R
C14 C 0.5872(7) 0.8923(7) 0.0025(4) 0.060(3) Uani 1 1 d .
H14 H 0.5967 0.8547 -0.0281 0.072 Uiso 1 1 calc R
C33 C 0.7404(6) 0.1961(7) 0.3306(5) 0.056(3) Uani 1 1 d .
H33 H 0.7469 0.1509 0.3029 0.067 Uiso 1 1 calc R
C27 C 1.0054(8) 0.5143(9) 0.1899(6) 0.087(4) Uani 1 1 d .
H27 H 1.0131 0.4560 0.1683 0.105 Uiso 1 1 calc R
H28 H 1.0525 0.5185 0.2165 0.105 Uiso 1 1 calc R
O11 O 0.6808(7) 0.2734(7) 0.1942(4) 0.128(4) Uani 1 1 d D
C24 C 0.8828(7) 1.0413(8) 0.0689(5) 0.060(3) Uani 1 1 d .
H24 H 0.8610 1.0965 0.0853 0.072 Uiso 1 1 calc R
C314 C 0.9863(9) 0.1316(8) 0.4883(5) 0.071(3) Uani 1 1 d .
H314 H 1.0025 0.1601 0.5215 0.085 Uiso 1 1 calc R
C313 C 0.9027(8) 0.1272(7) 0.4721(5) 0.072(3) Uani 1 1 d .
H313 H 0.8627 0.1537 0.4946 0.086 Uiso 1 1 calc R
C13 C 0.5982(7) 0.5372(7) 0.2782(4) 0.058(3) Uani 1 1 d .
H13 H 0.6439 0.5722 0.2932 0.069 Uiso 1 1 calc R
C38 C 1.1393(8) 0.0992(8) 0.4729(6) 0.086(4) Uani 1 1 d .
H39 H 1.1451 0.0916 0.5122 0.103 Uiso 1 1 calc R
H310 H 1.1695 0.0459 0.4564 0.103 Uiso 1 1 calc R
C312 C 1.0209(9) 0.0503(10) 0.4066(5) 0.083(4) Uani 1 1 d .
H312 H 1.0611 0.0253 0.3838 0.100 Uiso 1 1 calc R
C22 C 0.9045(8) 0.5618(8) 0.2601(5) 0.070(3) Uani 1 1 d .
H22 H 0.9351 0.6144 0.2745 0.085 Uiso 1 1 calc R
C310 C 1.0466(8) 0.0937(8) 0.4553(6) 0.072(3) Uani 1 1 d .
C28 C 1.0357(7) 0.8499(8) 0.0479(5) 0.073(3) Uani 1 1 d .
H210 H 1.0882 0.8820 0.0594 0.087 Uiso 1 1 calc R
H29 H 1.0418 0.8263 0.0110 0.087 Uiso 1 1 calc R
C23 C 0.8654(8) 0.4401(8) 0.2095(5) 0.062(3) Uani 1 1 d .
H23 H 0.8656 0.3934 0.1821 0.075 Uiso 1 1 calc R
C32 C 0.7388(8) 0.2601(9) 0.4089(5) 0.072(3) Uani 1 1 d .
H32 H 0.7436 0.2695 0.4464 0.086 Uiso 1 1 calc R
C21 C 0.8277(8) 0.5271(8) 0.2780(5) 0.066(3) Uani 1 1 d .
H21 H 0.7977 0.5514 0.3068 0.079 Uiso 1 1 calc R
C311 C 0.9365(10) 0.0439(10) 0.3921(6) 0.089(4) Uani 1 1 d .
H311 H 0.9199 0.0111 0.3602 0.107 Uiso 1 1 calc R
C25 C 0.9563(8) 0.9973(9) 0.0836(5) 0.066(3) Uani 1 1 d .
H25 H 0.9934 1.0150 0.1123 0.080 Uiso 1 1 calc R
C16 C 0.6025(7) 1.0002(7) 0.0660(4) 0.054(3) Uani 1 1 d .
H16 H 0.6238 1.0509 0.0877 0.065 Uiso 1 1 calc R
C11 C 0.5202(8) 0.4233(9) 0.2406(5) 0.075(3) Uani 1 1 d .
H11 H 0.5031 0.3643 0.2250 0.090 Uiso 1 1 calc R
C31 C 0.7174(7) 0.3273(8) 0.3728(5) 0.064(3) Uani 1 1 d .
H31 H 0.7039 0.3917 0.3807 0.077 Uiso 1 1 calc R
C212 C 0.9806(9) 0.6825(10) 0.0673(5) 0.090(4) Uani 1 1 d .
H212 H 0.9585 0.6795 0.0317 0.108 Uiso 1 1 calc R
C12 C 0.4708(8) 0.4983(9) 0.2503(5) 0.074(3) Uani 1 1 d .
H12 H 0.4129 0.5011 0.2419 0.089 Uiso 1 1 calc R
C211 C 0.9712(10) 0.6024(10) 0.1015(6) 0.095(4) Uani 1 1 d .
H211 H 0.9407 0.5482 0.0892 0.114 Uiso 1 1 calc R
C213 C 1.0424(10) 0.6875(11) 0.1713(6) 0.105(5) Uani 1 1 d .
H213 H 1.0603 0.6921 0.2078 0.126 Uiso 1 1 calc R
C35 C 1.2227(8) 0.3126(9) 0.4071(5) 0.078(4) Uani 1 1 d .
H35 H 1.2382 0.3502 0.3776 0.093 Uiso 1 1 calc R
C34 C 1.1982(9) 0.2185(9) 0.4051(6) 0.086(4) Uani 1 1 d .
H34 H 1.1958 0.1786 0.3744 0.103 Uiso 1 1 calc R
C214 C 1.0528(10) 0.7664(11) 0.1371(6) 0.105(5) Uani 1 1 d .
H214 H 1.0818 0.8212 0.1501 0.126 Uiso 1 1 calc R
O12 O 0.6884(10) 0.1801(7) 0.1158(4) 0.203(8) Uani 1 1 d D
O24 O 0.8429(8) 0.9973(8) -0.1304(6) 0.160(6) Uani 1 1 d D
O22 O 0.8238(9) 0.8308(7) -0.1217(6) 0.205(8) Uani 1 1 d D
O23 O 0.7294(9) 0.9195(15) -0.1748(4) 0.219(8) Uani 1 1 d D
O14 O 0.8086(7) 0.2221(10) 0.1674(7) 0.222(8) Uani 1 1 d D
O1W O 0.2560(11) 0.6317(12) 0.2230(7) 0.198(6) Uiso 1 1 d .
O2W O 0.2058(12) 0.8464(14) 0.2342(8) 0.222(8) Uiso 1 1 d .
O3W O 0.5022(15) 0.2363(17) 0.1165(10) 0.270(10) Uiso 1 1 d .
O4W O 0.0519(12) 0.3056(15) 0.0893(8) 0.230(8) Uiso 1 1 d .
O5W O 0.8779(15) 0.3657(17) 0.0507(10) 0.263(10) Uiso 1 1 d .
O6W O 0.8543(18) 0.5135(18) -0.0377(11) 0.298(12) Uiso 1 1 d .
O7W O 0.237(2) 0.484(2) 0.1536(14) 0.362(16) Uiso 1 1 d .
O8W O 0.247(2) 0.298(3) 0.0564(14) 0.379(16) Uiso 1 1 d .
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'
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
O11 Zn1 N21 117.0(4) . .
O11 Zn1 N11 107.8(4) . .
N21 Zn1 N11 107.1(4) . .
O11 Zn1 N31 108.9(4) . .
N21 Zn1 N31 108.8(3) . .
N11 Zn1 N31 106.7(3) . .
O21 Zn2 N24 110.3(4) . .
O21 Zn2 N35 108.6(4) . 4_575
N24 Zn2 N35 115.2(4) . 4_575
O21 Zn2 N14 99.4(3) . .
N24 Zn2 N14 111.5(3) . .
N35 Zn2 N14 110.6(3) 4_575 .
O12 S1 O13 114.2(6) . .
O12 S1 O11 111.1(6) . .
O13 S1 O11 111.0(6) . .
O12 S1 O14 109.4(7) . .
O13 S1 O14 108.3(8) . .
O11 S1 O14 102.2(7) . .
O22 S2 O23 109.7(8) . .
O22 S2 O24 110.8(8) . .
O23 S2 O24 111.3(11) . .
O22 S2 O21 108.9(6) . .
O23 S2 O21 106.6(7) . .
O24 S2 O21 109.4(6) . .
C16 N13 C15 108.2(9) . .
C16 N13 C18 126.1(9) . .
C15 N13 C18 125.7(9) . .
C13 N12 C12 105.8(9) . .
C13 N12 C17 124.4(9) . .
C12 N12 C17 129.8(10) . .
C33 N32 C32 104.4(9) . .
C33 N32 C37 128.5(10) . .
C32 N32 C37 127.1(10) . .
C114 C110 C112 118.2(9) . .
C114 C110 C18 124.4(9) . .
C112 C110 C18 117.4(9) . .
C16 N14 C14 105.9(9) . .
C16 N14 Zn2 129.9(7) . .
C14 N14 Zn2 124.2(7) . .
C13 N11 C11 105.5(9) . .
C13 N11 Zn1 129.5(8) . .
C11 N11 Zn1 125.0(8) . .
C110 C112 C111 119.7(9) . .
N13 C18 C110 112.9(8) . .
C26 N23 C25 107.6(9) . .
C26 N23 C28 124.7(10) . .
C25 N23 C28 127.6(10) . .
C14 C15 N13 106.1(9) . .
C36 N35 C35 106.2(9) . .
C36 N35 Zn2 130.0(8) . 4_676
C35 N35 Zn2 122.9(8) . 4_676
C36 N34 C34 106.1(9) . .
C36 N34 C38 127.9(11) . .
C34 N34 C38 125.8(10) . .
C26 N24 C24 106.1(9) . .
C26 N24 Zn2 123.4(8) . .
C24 N24 Zn2 130.3(7) . .
N35 C36 N34 112.5(10) . .
N24 C26 N23 110.3(10) . .
C212 C210 C214 117.2(11) . .
C212 C210 C28 122.7(12) . .
C214 C210 C28 120.0(12) . .
C33 N31 C31 103.5(9) . .
C33 N31 Zn1 130.3(8) . .
C31 N31 Zn1 125.6(7) . .
S2 O21 Zn2 134.7(6) . .
C311 C39 C313 117.1(12) . .
C311 C39 C37 122.6(12) . .
C313 C39 C37 120.3(12) . .
C19 C111 C112 121.3(10) . .
C213 C29 C211 118.7(11) . .
C213 C29 C27 119.4(13) . .
C211 C29 C27 121.9(12) . .
C114 C113 C19 123.1(10) . .
C22 N22 C23 107.7(10) . .
C22 N22 C27 125.4(11) . .
C23 N22 C27 126.8(11) . .
C23 N21 C21 106.2(9) . .
C23 N21 Zn1 126.8(7) . .
C21 N21 Zn1 126.9(8) . .
N12 C17 C19 113.9(9) . .
C113 C114 C110 120.4(10) . .
C111 C19 C113 117.1(10) . .
C111 C19 C17 120.7(9) . .
C113 C19 C17 122.3(9) . .
N32 C37 C39 110.6(9) . .
C15 C14 N14 109.3(9) . .
N32 C33 N31 113.8(9) . .
N22 C27 C29 112.4(9) . .
S1 O11 Zn1 130.4(6) . .
C25 C24 N24 109.2(10) . .
C313 C314 C310 119.7(12) . .
C314 C313 C39 122.2(12) . .
N11 C13 N12 111.2(10) . .
N34 C38 C310 111.7(9) . .
C311 C312 C310 120.1(13) . .
N22 C22 C21 107.8(10) . .
C314 C310 C312 119.2(12) . .
C314 C310 C38 119.8(13) . .
C312 C310 C38 121.0(13) . .
N23 C28 C210 112.3(9) . .
N21 C23 N22 111.6(10) . .
C31 C32 N32 109.0(11) . .
N21 C21 C22 106.7(11) . .
C312 C311 C39 121.6(13) . .
C24 C25 N23 106.7(10) . .
N13 C16 N14 110.5(9) . .
C12 C11 N11 108.0(10) . .
C32 C31 N31 109.3(10) . .
C210 C212 C211 121.8(13) . .
C11 C12 N12 109.6(11) . .
C29 C211 C212 119.8(13) . .
C29 C213 C214 121.0(13) . .
C34 C35 N35 107.8(10) . .
C35 C34 N34 107.3(10) . .
C210 C214 C213 121.0(13) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O11 1.886(8) .
Zn1 N21 1.995(9) .
Zn1 N11 1.998(9) .
Zn1 N31 2.003(8) .
Zn2 O21 1.948(8) .
Zn2 N24 1.983(9) .
Zn2 N35 1.988(9) 4_575
Zn2 N14 2.001(8) .
S1 O12 1.368(8) .
S1 O13 1.411(7) .
S1 O11 1.442(8) .
S1 O14 1.463(10) .
S2 O22 1.399(9) .
S2 O23 1.400(9) .
S2 O24 1.409(9) .
S2 O21 1.451(7) .
N13 C16 1.323(12) .
N13 C15 1.369(12) .
N13 C18 1.487(12) .
N12 C13 1.355(13) .
N12 C12 1.360(14) .
N12 C17 1.463(12) .
N32 C33 1.315(13) .
N32 C32 1.360(13) .
N32 C37 1.483(13) .
C110 C114 1.379(14) .
C110 C112 1.389(14) .
C110 C18 1.512(13) .
N14 C16 1.327(13) .
N14 C14 1.374(12) .
N11 C13 1.321(13) .
N11 C11 1.404(14) .
C112 C111 1.393(14) .
N23 C26 1.348(13) .
N23 C25 1.371(14) .
N23 C28 1.474(13) .
C15 C14 1.343(15) .
N35 C36 1.309(13) .
N35 C35 1.381(13) .
N35 Zn2 1.988(9) 4_676
N34 C36 1.316(13) .
N34 C34 1.386(15) .
N34 C38 1.465(14) .
N24 C26 1.325(13) .
N24 C24 1.384(13) .
C210 C212 1.359(16) .
C210 C214 1.361(18) .
C210 C28 1.495(14) .
N31 C33 1.321(12) .
N31 C31 1.370(13) .
C39 C311 1.379(17) .
C39 C313 1.380(16) .
C39 C37 1.524(16) .
C111 C19 1.361(14) .
C29 C213 1.350(18) .
C29 C211 1.350(18) .
C29 C27 1.534(14) .
C113 C114 1.337(14) .
C113 C19 1.382(14) .
N22 C22 1.332(14) .
N22 C23 1.334(13) .
N22 C27 1.461(14) .
N21 C23 1.321(13) .
N21 C21 1.385(13) .
C17 C19 1.517(14) .
C24 C25 1.344(15) .
C314 C313 1.364(16) .
C314 C310 1.379(17) .
C38 C310 1.512(16) .
C312 C311 1.369(18) .
C312 C310 1.379(17) .
C22 C21 1.391(16) .
C32 C31 1.312(15) .
C11 C12 1.318(16) .
C212 C211 1.394(17) .
C213 C214 1.383(18) .
C35 C34 1.346(16) .
