#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321334.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_4321334
loop_
_publ_author_name
'Katherine J. Franz'
'Nisha Singh'
'Bernhard Spingler'
'Stephen J. Lippard'
_publ_section_title
;
 Aminotroponiminates as Ligands for Potential Metal-Based Nitric Oxide
 Sensors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4081
_journal_page_last               4092
_journal_paper_doi               10.1021/ic000344q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C44 H43 N6 O4 S2 Zn'
_chemical_formula_sum            'C50 H48 Cl N6 O4 S2 Zn'
_chemical_formula_weight         961.88
_chemical_name_common            '[Zn(iPrDATI)2]'
_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                104.0160(10)
_cell_angle_beta                 93.837(2)
_cell_angle_gamma                100.8070(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5699(3)
_cell_length_b                   13.3766(3)
_cell_length_c                   14.7858(2)
_cell_measurement_temperature    188(2)
_cell_volume                     2352.81(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.886
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14798
_diffrn_reflns_theta_full        28.20
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.743313
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         10263
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0576P)²+1.7166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1458
_reflns_number_gt                6529
_reflns_number_total             10263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000344q_4.cif
_cod_data_source_block           sad
_cod_original_cell_volume        2352.81(8)
_cod_database_code               4321334
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 0.47225(4) 0.74571(3) 0.24037(3) 0.02908(13) Uani 1 1 d . . .
S1 S 0.63897(8) 0.90054(7) 0.15738(7) 0.0376(2) Uani 1 1 d . . .
S2 S 0.59478(8) 0.63088(7) 0.36637(6) 0.0315(2) Uani 1 1 d . . .
O1 O 0.5998(3) 0.9922(2) 0.1452(2) 0.0515(8) Uani 1 1 d . . .
O2 O 0.6930(2) 0.9090(2) 0.24875(17) 0.0424(7) Uani 1 1 d . . .
O3 O 0.5330(2) 0.52755(19) 0.36368(19) 0.0446(7) Uani 1 1 d . . .
O4 O 0.6639(2) 0.6380(2) 0.29327(17) 0.0372(6) Uani 1 1 d . . .
N1 N 0.5417(2) 0.7968(2) 0.1375(2) 0.0325(7) Uani 1 1 d . . .
N2 N 0.3882(2) 0.6325(2) 0.1291(2) 0.0309(7) Uani 1 1 d . . .
N5 N 1.0152(3) 0.7066(3) -0.0705(2) 0.0487(9) Uani 1 1 d . . .
N4 N 0.5170(2) 0.7137(2) 0.36047(19) 0.0282(6) Uani 1 1 d . . .
N3 N 0.3910(2) 0.8384(2) 0.3268(2) 0.0303(7) Uani 1 1 d . . .
N6 N 0.9522(3) 0.9313(4) 0.7139(3) 0.0645(12) Uani 1 1 d . . .
C1 C 0.4775(3) 0.7535(3) 0.0502(2) 0.0330(8) Uani 1 1 d . . .
C2 C 0.4752(3) 0.8056(3) -0.0188(3) 0.0423(10) Uani 1 1 d . . .
H2B H 0.5157 0.8762 -0.0008 0.051 Uiso 1 1 calc R . .
C3 C 0.4231(4) 0.7730(4) -0.1124(3) 0.0548(12) Uani 1 1 d . . .
H3B H 0.4270 0.8267 -0.1447 0.066 Uiso 1 1 calc R . .
C4 C 0.3688(4) 0.6763(4) -0.1619(3) 0.0611(13) Uani 1 1 d . . .
H4B H 0.3416 0.6691 -0.2252 0.073 Uiso 1 1 calc R . .
C5 C 0.3485(4) 0.5854(4) -0.1294(3) 0.0488(11) Uani 1 1 d . . .
H5A H 0.3202 0.5217 -0.1764 0.059 Uiso 1 1 calc R . .
C6 C 0.3632(3) 0.5745(3) -0.0407(3) 0.0401(9) Uani 1 1 d . . .
H6A H 0.3420 0.5042 -0.0359 0.048 Uiso 1 1 calc R . .
C7 C 0.4053(3) 0.6509(3) 0.0479(2) 0.0312(8) Uani 1 1 d . . .
C8 C 0.3108(3) 0.5357(3) 0.1340(3) 0.0358(9) Uani 1 1 d . . .
H8A H 0.2540 0.5148 0.0784 0.043 Uiso 1 1 calc R . .
C9 C 0.3689(4) 0.4453(3) 0.1314(3) 0.0521(11) Uani 1 1 d . . .
H9A H 0.4042 0.4315 0.0738 0.078 Uiso 1 1 calc R . .
H9B H 0.3158 0.3819 0.1326 0.078 Uiso 1 1 calc R . .
H9C H 0.4242 0.4640 0.1861 0.078 Uiso 1 1 calc R . .
C10 C 0.2549(4) 0.5597(3) 0.2222(3) 0.0458(10) Uani 1 1 d . . .
H10A H 0.2182 0.6182 0.2220 0.069 Uiso 1 1 calc R . .
H10B H 0.3093 0.5793 0.2776 0.069 Uiso 1 1 calc R . .
H10C H 0.2010 0.4972 0.2241 0.069 Uiso 1 1 calc R . .
C11 C 0.7296(3) 0.8748(3) 0.0702(3) 0.0372(9) Uani 1 1 d . . .
C12 C 0.7365(4) 0.9344(3) 0.0064(3) 0.0485(11) Uani 1 1 d . . .
H12A H 0.6945 0.9870 0.0095 0.058 Uiso 1 1 calc R . .
C13 C 0.8066(4) 0.9169(4) -0.0642(3) 0.0534(12) Uani 1 1 d . . .
H13A H 0.8090 0.9561 -0.1100 0.064 Uiso 1 1 calc R . .
C14 C 0.8696(4) 0.8459(3) -0.0676(3) 0.0465(10) Uani 1 1 d . . .
H14A H 0.9157 0.8355 -0.1158 0.056 Uiso 1 1 calc R . .
C15 C 0.8687(3) 0.7859(3) -0.0001(3) 0.0389(9) Uani 1 1 d . . .
C16 C 0.9397(3) 0.7139(3) -0.0014(3) 0.0432(10) Uani 1 1 d . . .
C17 C 0.9309(4) 0.6527(3) 0.0609(3) 0.0502(11) Uani 1 1 d . . .
H17A H 0.9771 0.6039 0.0598 0.060 Uiso 1 1 calc R . .
C18 C 0.8549(4) 0.6607(3) 0.1265(3) 0.0482(11) Uani 1 1 d . . .
H18A H 0.8501 0.6163 0.1681 0.058 Uiso 1 1 calc R . .
C19 C 0.7878(3) 0.7307(3) 0.1317(3) 0.0417(10) Uani 1 1 d . . .
H19A H 0.7373 0.7353 0.1768 0.050 Uiso 1 1 calc R . .
C20 C 0.7942(3) 0.7973(3) 0.0684(3) 0.0354(9) Uani 1 1 d . . .
C21 C 1.0503(5) 0.6067(4) -0.0968(4) 0.0802(17) Uani 1 1 d . . .
H21A H 0.9864 0.5484 -0.1115 0.120 Uiso 1 1 calc R . .
H21B H 1.0985 0.6002 -0.0445 0.120 Uiso 1 1 calc R . .
H21C H 1.0898 0.6042 -0.1520 0.120 Uiso 1 1 calc R . .
C22 C 1.1091(4) 0.7942(4) -0.0484(4) 0.0681(14) Uani 1 1 d . . .
H22A H 1.0844 0.8608 -0.0309 0.102 Uiso 1 1 calc R . .
H22B H 1.1487 0.7924 -0.1034 0.102 Uiso 1 1 calc R . .
H22C H 1.1574 0.7884 0.0041 0.102 Uiso 1 1 calc R . .
C23 C 0.4524(3) 0.7453(3) 0.4304(2) 0.0282(8) Uani 1 1 d . . .
C24 C 0.4340(3) 0.6973(3) 0.5023(2) 0.0364(9) Uani 1 1 d . . .
H24A H 0.4614 0.6347 0.4954 0.044 Uiso 1 1 calc R . .
C25 C 0.3821(4) 0.7231(4) 0.5842(3) 0.0496(11) Uani 1 1 d . . .
H25A H 0.3739 0.6721 0.6196 0.060 Uiso 1 1 calc R . .
C26 C 0.3426(4) 0.8101(4) 0.6193(3) 0.0494(11) Uani 1 1 d . . .
H26A H 0.3141 0.8156 0.6777 0.059 Uiso 1 1 calc R . .
C27 C 0.3400(3) 0.8934(4) 0.5770(3) 0.0453(10) Uani 1 1 d . . .
H27A H 0.3191 0.9530 0.6150 0.054 Uiso 1 1 calc R . .
C28 C 0.3628(3) 0.9017(3) 0.4897(3) 0.0385(9) Uani 1 1 d . . .
H28A H 0.3540 0.9661 0.4769 0.046 Uiso 1 1 calc R . .
C29 C 0.3979(3) 0.8298(3) 0.4131(2) 0.0299(8) Uani 1 1 d . . .
C30 C 0.3260(3) 0.9110(3) 0.2988(3) 0.0372(9) Uani 1 1 d . . .
H30A H 0.2663 0.9179 0.3400 0.045 Uiso 1 1 calc R . .
C31 C 0.3950(4) 1.0194(3) 0.3085(3) 0.0513(11) Uani 1 1 d . . .
H31A H 0.4273 1.0500 0.3739 0.077 Uiso 1 1 calc R . .
H31B H 0.3493 1.0647 0.2901 0.077 Uiso 1 1 calc R . .
H31C H 0.4532 1.0137 0.2678 0.077 Uiso 1 1 calc R . .
C32 C 0.2749(4) 0.8618(4) 0.1974(3) 0.0517(11) Uani 1 1 d . . .
H32A H 0.2304 0.7917 0.1922 0.078 Uiso 1 1 calc R . .
H32B H 0.3326 0.8556 0.1564 0.078 Uiso 1 1 calc R . .
H32C H 0.2288 0.9066 0.1787 0.078 Uiso 1 1 calc R . .
C33 C 0.6757(3) 0.6780(3) 0.4777(3) 0.0322(8) Uani 1 1 d . . .
C34 C 0.6625(3) 0.6147(3) 0.5383(3) 0.0486(11) Uani 1 1 d . . .
H34A H 0.6154 0.5471 0.5182 0.058 Uiso 1 1 calc R . .
C35 C 0.7176(4) 0.6485(4) 0.6296(3) 0.0621(14) Uani 1 1 d . . .
H35A H 0.7039 0.6058 0.6721 0.075 Uiso 1 1 calc R . .
C36 C 0.7901(4) 0.7418(4) 0.6574(3) 0.0579(13) Uani 1 1 d . . .
H36A H 0.8280 0.7632 0.7190 0.069 Uiso 1 1 calc R . .
C37 C 0.8107(3) 0.8083(3) 0.5956(3) 0.0387(9) Uani 1 1 d . . .
C38 C 0.8889(3) 0.9065(3) 0.6249(3) 0.0436(10) Uani 1 1 d . . .
C39 C 0.8969(3) 0.9728(3) 0.5674(3) 0.0442(10) Uani 1 1 d . . .
H39A H 0.9454 1.0397 0.5874 0.053 Uiso 1 1 calc R . .
C40 C 0.8346(3) 0.9435(3) 0.4789(3) 0.0411(10) Uani 1 1 d . . .
H40A H 0.8420 0.9914 0.4405 0.049 Uiso 1 1 calc R . .
C41 C 0.7645(3) 0.8492(3) 0.4469(3) 0.0340(8) Uani 1 1 d . . .
H41A H 0.7253 0.8307 0.3859 0.041 Uiso 1 1 calc R . .
C42 C 0.7498(3) 0.7785(3) 0.5044(3) 0.0316(8) Uani 1 1 d . . .
C43 C 0.9989(4) 1.0434(5) 0.7561(4) 0.092(2) Uani 1 1 d . . .
H43A H 0.9417 1.0840 0.7554 0.137 Uiso 1 1 calc R . .
H43B H 1.0564 1.0680 0.7201 0.137 Uiso 1 1 calc R . .
H43C H 1.0299 1.0533 0.8211 0.137 Uiso 1 1 calc R . .
C44 C 1.0372(4) 0.8700(5) 0.7147(4) 0.0850(19) Uani 1 1 d . . .
H44A H 1.0055 0.7952 0.6864 0.127 Uiso 1 1 calc R . .
H44B H 1.0683 0.8795 0.7795 0.127 Uiso 1 1 calc R . .
H44C H 1.0948 0.8942 0.6786 0.127 Uiso 1 1 calc R . .
C3S C -0.0225(8) 0.5606(7) 0.6138(6) 0.055(2) Uiso 0.50 1 d PDU . .
C5S C 0.1476(7) 0.5015(6) 0.6413(6) 0.047(2) Uiso 0.50 1 d PDU . .
C1S C -0.0254(6) 0.3805(6) 0.6123(5) 0.047(2) Uiso 0.50 1 d PDU . .
C7S C 0.0891(14) 0.5815(17) 0.6292(18) 0.158(10) Uiso 0.50 1 d PDU . .
C2S C -0.0746(5) 0.4626(4) 0.6024(4) 0.0736(15) Uiso 1 1 d DU . .
C6S C 0.0878(4) 0.3978(4) 0.6334(4) 0.0681(14) Uiso 1 1 d DU . .
Cl1 Cl -0.0976(4) 0.2558(4) 0.6023(3) 0.1014(15) Uiso 0.50 1 d PDU . .
C11S C -0.1020(9) 0.2592(9) 0.5706(9) 0.056(3) Uiso 0.50 1 d PDU . .
Cl2 Cl 0.1249(5) 0.6000(5) 0.6541(5) 0.141(2) Uiso 0.50 1 d PDU . .
C8S C -0.1277(11) 0.3612(8) 0.5790(9) 0.091(4) Uiso 0.50 1 d PDU . .
C10S C 0.0409(8) 0.4790(8) 0.6278(6) 0.088(4) Uiso 0.50 1 d PDU . .
C9S C 0.0146(10) 0.2987(11) 0.6116(11) 0.122(5) Uiso 0.50 1 d PDU . .
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'
Cl Cl 0.1484 0.1585 '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
N4 Zn1 N1 138.85(13) . . ?
N4 Zn1 N2 121.84(12) . . ?
N1 Zn1 N2 80.99(12) . . ?
N4 Zn1 N3 81.13(11) . . ?
N1 Zn1 N3 119.46(12) . . ?
N2 Zn1 N3 119.40(12) . . ?
O2 S1 O1 116.41(17) . . ?
O2 S1 N1 104.81(16) . . ?
O1 S1 N1 112.30(18) . . ?
O2 S1 C11 110.03(18) . . ?
O1 S1 C11 105.75(18) . . ?
N1 S1 C11 107.27(16) . . ?
O4 S2 O3 116.86(16) . . ?
O4 S2 N4 104.52(15) . . ?
O3 S2 N4 112.21(16) . . ?
O4 S2 C33 109.36(17) . . ?
O3 S2 C33 106.42(17) . . ?
N4 S2 C33 107.11(16) . . ?
C1 N1 S1 122.7(2) . . ?
C1 N1 Zn1 112.1(2) . . ?
S1 N1 Zn1 122.80(16) . . ?
C7 N2 C8 120.2(3) . . ?
C7 N2 Zn1 114.3(2) . . ?
C8 N2 Zn1 125.5(2) . . ?
C16 N5 C22 113.7(4) . . ?
C16 N5 C21 115.6(4) . . ?
C22 N5 C21 110.3(4) . . ?
C23 N4 S2 122.5(2) . . ?
C23 N4 Zn1 112.7(2) . . ?
S2 N4 Zn1 122.54(15) . . ?
C29 N3 C30 120.2(3) . . ?
C29 N3 Zn1 114.3(2) . . ?
C30 N3 Zn1 125.5(2) . . ?
C38 N6 C44 113.0(4) . . ?
C38 N6 C43 115.9(5) . . ?
C44 N6 C43 109.9(4) . . ?
C2 C1 N1 123.3(3) . . ?
C2 C1 C7 125.3(3) . . ?
N1 C1 C7 111.1(3) . . ?
C1 C2 C3 131.5(4) . . ?
C4 C3 C2 129.0(4) . . ?
C3 C4 C5 126.5(4) . . ?
C6 C5 C4 129.7(4) . . ?
C5 C6 C7 131.6(4) . . ?
N2 C7 C6 123.1(3) . . ?
N2 C7 C1 116.3(3) . . ?
C6 C7 C1 120.5(3) . . ?
N2 C8 C10 109.2(3) . . ?
N2 C8 C9 111.1(3) . . ?
C10 C8 C9 111.3(3) . . ?
C12 C11 C20 121.2(4) . . ?
C12 C11 S1 117.3(3) . . ?
C20 C11 S1 121.5(3) . . ?
C11 C12 C13 119.5(4) . . ?
C14 C13 C12 121.1(4) . . ?
C13 C14 C15 121.2(4) . . ?
C14 C15 C20 118.9(4) . . ?
C14 C15 C16 121.0(4) . . ?
C20 C15 C16 120.1(4) . . ?
C17 C16 C15 118.9(4) . . ?
C17 C16 N5 122.9(4) . . ?
C15 C16 N5 118.2(4) . . ?
C16 C17 C18 121.3(4) . . ?
C19 C18 C17 121.5(4) . . ?
C18 C19 C20 119.4(4) . . ?
C15 C20 C11 117.9(3) . . ?
C15 C20 C19 118.7(4) . . ?
C11 C20 C19 123.4(4) . . ?
C24 C23 N4 123.6(3) . . ?
C24 C23 C29 124.2(3) . . ?
N4 C23 C29 111.9(3) . . ?
C23 C24 C25 132.6(4) . . ?
C26 C25 C24 129.0(4) . . ?
C25 C26 C27 125.9(4) . . ?
C28 C27 C26 130.0(4) . . ?
C27 C28 C29 131.6(4) . . ?
N3 C29 C28 123.2(3) . . ?
N3 C29 C23 115.7(3) . . ?
C28 C29 C23 121.0(3) . . ?
N3 C30 C31 112.0(3) . . ?
N3 C30 C32 108.1(3) . . ?
C31 C30 C32 110.3(3) . . ?
C34 C33 C42 121.0(4) . . ?
C34 C33 S2 117.0(3) . . ?
C42 C33 S2 122.0(3) . . ?
C33 C34 C35 120.9(4) . . ?
C36 C35 C34 120.3(4) . . ?
C35 C36 C37 121.0(4) . . ?
C36 C37 C42 119.5(4) . . ?
C36 C37 C38 120.8(4) . . ?
C42 C37 C38 119.6(4) . . ?
C39 C38 N6 123.2(4) . . ?
C39 C38 C37 118.6(4) . . ?
N6 C38 C37 118.3(4) . . ?
C38 C39 C40 121.0(4) . . ?
C41 C40 C39 122.1(4) . . ?
C40 C41 C42 119.7(4) . . ?
C41 C42 C37 118.9(3) . . ?
C41 C42 C33 124.0(3) . . ?
C37 C42 C33 117.2(3) . . ?
C2S C3S C7S 117.6(12) . . ?
C2S C3S C10S 60.7(6) . . ?
C7S C3S C10S 57.2(10) . . ?
C2S C3S Cl2 120.4(7) . . ?
C7S C3S Cl2 9.3(12) . . ?
C10S C3S Cl2 59.9(5) . . ?
C10S C5S Cl2 78.6(7) . . ?
C10S C5S C6S 58.9(6) . . ?
Cl2 C5S C6S 136.6(8) . . ?
C10S C5S C7S 60.2(10) . . ?
Cl2 C5S C7S 21.9(9) . . ?
C6S C5S C7S 119.0(10) . . ?
C9S C1S C8S 115.3(9) . . ?
C9S C1S C10S 121.4(8) . . ?
C8S C1S C10S 121.9(8) . . ?
C9S C1S C2S 173.2(9) . . ?
C8S C1S C2S 59.8(5) . . ?
C10S C1S C2S 62.6(5) . . ?
C9S C1S C6S 63.5(6) . . ?
C8S C1S C6S 171.0(8) . . ?
C10S C1S C6S 58.0(5) . . ?
C2S C1S C6S 120.5(6) . . ?
C9S C1S C11S 59.0(6) . . ?
C8S C1S C11S 56.3(6) . . ?
C10S C1S C11S 168.3(8) . . ?
C2S C1S C11S 115.9(6) . . ?
C6S C1S C11S 121.7(6) . . ?
C9S C1S Cl1 53.7(6) . . ?
C8S C1S Cl1 64.0(6) . . ?
C10S C1S Cl1 173.6(7) . . ?
C2S C1S Cl1 122.9(6) . . ?
C6S C1S Cl1 116.7(6) . . ?
C11S C1S Cl1 16.4(5) . . ?
Cl2 C7S C3S 146(4) . . ?
Cl2 C7S C10S 117(3) . . ?
C3S C7S C10S 66.5(11) . . ?
Cl2 C7S C5S 71.4(19) . . ?
C3S C7S C5S 121.5(16) . . ?
C10S C7S C5S 55.1(9) . . ?
C3S C2S C8S 172.7(8) . . ?
C3S C2S C1S 124.7(7) . . ?
C8S C2S C1S 56.8(6) . . ?
C3S C2S C10S 66.4(7) . . ?
C8S C2S C10S 114.7(8) . . ?
C1S C2S C10S 58.3(6) . . ?
C10S C6S C1S 60.2(6) . . ?
C10S C6S C9S 114.5(9) . . ?
C1S C6S C9S 54.3(7) . . ?
C10S C6S C5S 56.4(6) . . ?
C1S C6S C5S 116.4(6) . . ?
C9S C6S C5S 168.6(8) . . ?
C9S Cl1 C8S 91.7(8) . . ?
C9S Cl1 C1S 47.5(7) . . ?
C8S Cl1 C1S 45.7(5) . . ?
C8S C11S C9S 96.3(10) . . ?
C8S C11S C1S 48.8(7) . . ?
C9S C11S C1S 47.5(7) . . ?
C7S Cl2 C5S 87(2) . . ?
C7S Cl2 C10S 47(2) . . ?
C5S Cl2 C10S 49.1(5) . . ?
C7S Cl2 C3S 24(3) . . ?
C5S Cl2 C3S 98.6(6) . . ?
C10S Cl2 C3S 50.3(5) . . ?
C1S C8S C2S 63.4(6) . . ?
C1S C8S C11S 75.0(9) . . ?
C2S C8S C11S 138.0(11) . . ?
C1S C8S Cl1 70.3(7) . . ?
C2S C8S Cl1 132.4(10) . . ?
C11S C8S Cl1 16.6(6) . . ?
C5S C10S C6S 64.7(6) . . ?
C5S C10S C1S 126.4(9) . . ?
C6S C10S C1S 61.8(6) . . ?
C5S C10S C7S 64.8(7) . . ?
C6S C10S C7S 129.4(10) . . ?
C1S C10S C7S 166.8(11) . . ?
C5S C10S C2S 171.5(9) . . ?
C6S C10S C2S 120.8(8) . . ?
C1S C10S C2S 59.1(5) . . ?
C7S C10S C2S 109.0(9) . . ?
C5S C10S C3S 121.1(9) . . ?
C6S C10S C3S 173.2(9) . . ?
C1S C10S C3S 112.1(8) . . ?
C7S C10S C3S 56.3(6) . . ?
C2S C10S C3S 53.0(5) . . ?
C5S C10S Cl2 52.3(5) . . ?
C6S C10S Cl2 116.4(7) . . ?
C1S C10S Cl2 176.3(7) . . ?
C7S C10S Cl2 16.5(9) . . ?
C2S C10S Cl2 122.7(7) . . ?
C3S C10S Cl2 69.9(6) . . ?
C1S C9S Cl1 78.8(9) . . ?
C1S C9S C6S 62.2(7) . . ?
Cl1 C9S C6S 140.1(13) . . ?
C1S C9S C11S 73.5(9) . . ?
Cl1 C9S C11S 18.9(5) . . ?
C6S C9S C11S 134.5(12) . . ?
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 N4 1.995(3) . ?
Zn1 N1 2.000(3) . ?
Zn1 N2 2.019(3) . ?
Zn1 N3 2.023(3) . ?
S1 O2 1.440(3) . ?
S1 O1 1.449(3) . ?
S1 N1 1.620(3) . ?
S1 C11 1.790(4) . ?
S2 O4 1.441(3) . ?
S2 O3 1.443(3) . ?
S2 N4 1.622(3) . ?
S2 C33 1.782(4) . ?
N1 C1 1.406(5) . ?
N2 C7 1.306(4) . ?
N2 C8 1.488(4) . ?
N5 C16 1.439(5) . ?
N5 C22 1.455(6) . ?
N5 C21 1.458(6) . ?
N4 C23 1.391(4) . ?
N3 C29 1.308(4) . ?
N3 C30 1.493(5) . ?
N6 C38 1.422(5) . ?
N6 C44 1.465(7) . ?
N6 C43 1.467(7) . ?
C1 C2 1.370(5) . ?
C1 C7 1.488(5) . ?
C2 C3 1.419(6) . ?
C3 C4 1.348(6) . ?
C4 C5 1.399(6) . ?
C5 C6 1.358(5) . ?
C6 C7 1.447(5) . ?
C8 C10 1.518(5) . ?
C8 C9 1.520(6) . ?
C11 C12 1.373(5) . ?
C11 C20 1.429(5) . ?
C12 C13 1.415(6) . ?
C13 C14 1.339(6) . ?
C14 C15 1.423(5) . ?
C15 C20 1.425(5) . ?
C15 C16 1.428(6) . ?
C16 C17 1.370(6) . ?
C17 C18 1.405(6) . ?
C18 C19 1.365(6) . ?
C19 C20 1.437(5) . ?
C23 C24 1.379(5) . ?
C23 C29 1.490(5) . ?
C24 C25 1.413(5) . ?
C25 C26 1.353(6) . ?
C26 C27 1.407(6) . ?
C27 C28 1.367(5) . ?
C28 C29 1.449(5) . ?
C30 C31 1.512(6) . ?
C30 C32 1.526(5) . ?
C33 C34 1.372(5) . ?
C33 C42 1.433(5) . ?
C34 C35 1.402(6) . ?
C35 C36 1.354(6) . ?
C36 C37 1.425(6) . ?
C37 C42 1.433(5) . ?
C37 C38 1.437(5) . ?
C38 C39 1.365(6) . ?
C39 C40 1.406(6) . ?
C40 C41 1.352(5) . ?
C41 C42 1.414(5) . ?
C3S C2S 1.316(9) . ?
C3S C7S 1.370(14) . ?
C3S C10S 1.510(13) . ?
C3S Cl2 1.844(12) . ?
C5S C10S 1.309(13) . ?
C5S Cl2 1.371(10) . ?
C5S C6S 1.422(8) . ?
C5S C7S 1.444(14) . ?
C1S C9S 1.286(16) . ?
C1S C8S 1.301(14) . ?
C1S C10S 1.378(14) . ?
C1S C2S 1.390(8) . ?
C1S C6S 1.399(8) . ?
C1S C11S 1.671(14) . ?
C1S Cl1 1.710(9) . ?
C7S Cl2 0.54(2) . ?
C7S C10S 1.38(2) . ?
C2S C8S 1.344(10) . ?
C2S C10S 1.437(10) . ?
C6S C10S 1.346(10) . ?
C6S C9S 1.416(11) . ?
Cl1 C9S 1.404(13) . ?
Cl1 C8S 1.633(12) . ?
C11S C8S 1.439(11) . ?
C11S C9S 1.494(12) . ?
Cl2 C10S 1.698(12) . ?
