# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Patrick Farmer'
_publ_contact_author_address     
;
Department of Chemistry
University of California Irvine
4142 Natural Sciences I
Irvine
CA 92697-2025
UNITED STATES OF AMERICA
;

_publ_contact_author_email       PFARMER@UCI.EDU
_publ_section_title              
;
A novel heterocyclic atom exchange reaction with
Lawessons reagent: one-pot synthesis of dithiomaltol
;

loop_
_publ_author_name
_publ_author_address
P.J.Farmer
; Department of Chemistry
University of California, Irvine
Irvine
CA 92697-2025
USA
;
D.Brayton
; Department of Chemistry
University of California, Irvine
Irvine
CA 92697-2025
USA
;
S.M.Cohen
; Department of Chemistry and Biochemistry
University of California, San Diego
La Jolla
CA 92093-0358
USA
;
F.E.Jacobsen
; Department of Chemistry and Biochemistry
University of California, San Diego
La Jolla
CA 92093-0358
USA
;
#=========================================================================

data_[Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(dithiomaltolato)]
_database_code_depnum_ccdc_archive 'CCDC 281752'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H39 B N6 O S2 Zn'
_chemical_formula_weight         784.09

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'
B B 0.0013 0.0007 '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   Pbca

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

_cell_length_a                   21.3832(18)
_cell_length_b                   14.9241(13)
_cell_length_c                   24.177(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7715.5(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7349
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      27.38

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.829079
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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            64296
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.68
_diffrn_reflns_theta_max         27.51
_reflns_number_total             8784
_reflns_number_gt                6941
_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^)+(0.0465P)^2^+4.6699P] 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         8784
_refine_ls_number_parameters     486
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0913
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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
B1 B 0.11480(10) 0.46759(14) 0.41736(9) 0.0196(4) Uani 1 1 d . . .
C1 C 0.02149(10) 0.62179(13) 0.45138(8) 0.0258(4) Uani 1 1 d . . .
H1A H 0.0493 0.6142 0.4832 0.039 Uiso 1 1 calc R . .
H1B H -0.0154 0.6563 0.4626 0.039 Uiso 1 1 calc R . .
H1C H 0.0437 0.6539 0.4219 0.039 Uiso 1 1 calc R . .
C2 C 0.00156(9) 0.53218(13) 0.43072(7) 0.0201(4) Uani 1 1 d . . .
C3 C -0.05803(9) 0.50085(13) 0.42139(8) 0.0222(4) Uani 1 1 d . . .
H3 H -0.0960 0.5323 0.4274 0.027 Uiso 1 1 calc R . .
C4 C -0.05152(9) 0.41349(13) 0.40121(7) 0.0203(4) Uani 1 1 d . . .
C5 C -0.10113(9) 0.35067(14) 0.38389(8) 0.0233(4) Uani 1 1 d . . .
C6 C -0.15750(12) 0.38394(17) 0.36407(12) 0.0471(7) Uani 1 1 d . . .
H6 H -0.1641 0.4469 0.3631 0.057 Uiso 1 1 calc R . .
C7 C -0.20429(12) 0.32697(19) 0.34565(13) 0.0545(8) Uani 1 1 d . . .
H7 H -0.2424 0.3512 0.3321 0.065 Uiso 1 1 calc R . .
C8 C -0.19599(11) 0.23643(17) 0.34686(11) 0.0389(6) Uani 1 1 d . . .
H8 H -0.2273 0.1975 0.3328 0.047 Uiso 1 1 calc R . .
C9 C -0.14220(12) 0.20237(16) 0.36856(12) 0.0426(6) Uani 1 1 d . . .
H9 H -0.1368 0.1393 0.3706 0.051 Uiso 1 1 calc R . .
C10 C -0.09521(10) 0.25873(16) 0.38771(10) 0.0344(5) Uani 1 1 d . . .
H10 H -0.0585 0.2337 0.4036 0.041 Uiso 1 1 calc R . .
C11 C 0.21816(10) 0.48943(15) 0.50738(9) 0.0302(5) Uani 1 1 d . . .
H11A H 0.2420 0.5026 0.4737 0.045 Uiso 1 1 calc R . .
H11B H 0.2470 0.4813 0.5385 0.045 Uiso 1 1 calc R . .
H11C H 0.1898 0.5393 0.5153 0.045 Uiso 1 1 calc R . .
C12 C 0.18107(9) 0.40570(13) 0.49912(8) 0.0209(4) Uani 1 1 d . . .
C13 C 0.18222(9) 0.32722(13) 0.52850(8) 0.0214(4) Uani 1 1 d . . .
H13 H 0.2078 0.3135 0.5595 0.026 Uiso 1 1 calc R . .
C14 C 0.13777(9) 0.27116(13) 0.50334(8) 0.0201(4) Uani 1 1 d . . .
C15 C 0.11701(9) 0.18311(13) 0.52394(8) 0.0211(4) Uani 1 1 d . . .
C16 C 0.15870(10) 0.12945(14) 0.55352(8) 0.0268(4) Uani 1 1 d . . .
H16 H 0.2014 0.1466 0.5565 0.032 Uiso 1 1 calc R . .
C17 C 0.13818(10) 0.05147(14) 0.57856(9) 0.0302(5) Uani 1 1 d . . .
H17 H 0.1669 0.0156 0.5988 0.036 Uiso 1 1 calc R . .
C18 C 0.07643(10) 0.02514(14) 0.57446(9) 0.0297(5) Uani 1 1 d . . .
H18 H 0.0625 -0.0284 0.5918 0.036 Uiso 1 1 calc R . .
C19 C 0.03506(10) 0.07777(14) 0.54470(9) 0.0296(5) Uani 1 1 d . . .
H19 H -0.0074 0.0598 0.5414 0.036 Uiso 1 1 calc R . .
C20 C 0.05491(9) 0.15613(13) 0.51978(8) 0.0240(4) Uani 1 1 d . . .
H20 H 0.0260 0.1918 0.4997 0.029 Uiso 1 1 calc R . .
C21 C 0.19400(11) 0.58801(14) 0.33428(10) 0.0342(5) Uani 1 1 d . . .
H21A H 0.1599 0.6218 0.3516 0.051 Uiso 1 1 calc R . .
H21B H 0.2062 0.6174 0.2997 0.051 Uiso 1 1 calc R . .
H21C H 0.2300 0.5860 0.3594 0.051 Uiso 1 1 calc R . .
C22 C 0.17255(9) 0.49494(13) 0.32231(8) 0.0244(4) Uani 1 1 d . . .
C23 C 0.18112(10) 0.44374(14) 0.27551(9) 0.0271(4) Uani 1 1 d . . .
H23 H 0.2016 0.4613 0.2424 0.033 Uiso 1 1 calc R . .
C24 C 0.15357(9) 0.36106(13) 0.28658(8) 0.0216(4) Uani 1 1 d . . .
C25 C 0.14923(9) 0.28091(13) 0.25140(8) 0.0226(4) Uani 1 1 d . . .
C26 C 0.12754(10) 0.28870(15) 0.19710(9) 0.0291(5) Uani 1 1 d . . .
H26 H 0.1175 0.3460 0.1824 0.035 Uiso 1 1 calc R . .
C27 C 0.12069(11) 0.21278(16) 0.16479(9) 0.0357(5) Uani 1 1 d . . .
H27 H 0.1055 0.2180 0.1280 0.043 Uiso 1 1 calc R . .
C28 C 0.13574(11) 0.12994(17) 0.18571(10) 0.0371(5) Uani 1 1 d . . .
H28 H 0.1304 0.0780 0.1635 0.045 Uiso 1 1 calc R . .
C29 C 0.15871(10) 0.12174(15) 0.23913(9) 0.0326(5) Uani 1 1 d . . .
H29 H 0.1700 0.0645 0.2532 0.039 Uiso 1 1 calc R . .
C30 C 0.16507(9) 0.19727(14) 0.27192(9) 0.0263(4) Uani 1 1 d . . .
H30 H 0.1804 0.1917 0.3086 0.032 Uiso 1 1 calc R . .
C31 C -0.04711(12) 0.24874(18) 0.20424(10) 0.0407(6) Uani 1 1 d . . .
H31A H -0.0776 0.2810 0.2270 0.061 Uiso 1 1 calc R . .
H31B H -0.0674 0.2275 0.1704 0.061 Uiso 1 1 calc R . .
H31C H -0.0126 0.2890 0.1946 0.061 Uiso 1 1 calc R . .
C32 C -0.02223(10) 0.17053(15) 0.23586(9) 0.0301(5) Uani 1 1 d . . .
C33 C 0.00752(9) 0.18432(14) 0.28698(8) 0.0249(4) Uani 1 1 d . . .
C34 C 0.02919(10) 0.10922(14) 0.31924(8) 0.0271(4) Uani 1 1 d . . .
C35 C 0.02439(11) 0.02016(15) 0.30028(9) 0.0329(5) Uani 1 1 d . . .
H35 H 0.0394 -0.0261 0.3238 0.040 Uiso 1 1 calc R . .
C36 C -0.00047(11) -0.00420(16) 0.25025(10) 0.0378(5) Uani 1 1 d . . .
H36 H -0.0008 -0.0659 0.2406 0.045 Uiso 1 1 calc R . .
C37 C 0.36106(13) 0.4113(2) 0.43270(13) 0.0571(8) Uani 1 1 d . . .
H37 H 0.3861 0.4638 0.4346 0.069 Uiso 1 1 calc R . .
C38 C 0.32069(17) 0.3976(3) 0.38860(14) 0.0751(11) Uani 1 1 d . . .
H38 H 0.3188 0.4400 0.3593 0.090 Uiso 1 1 calc R . .
C39 C 0.28312(15) 0.3218(3) 0.38747(18) 0.0855(14) Uani 1 1 d . . .
H39 H 0.2550 0.3122 0.3576 0.103 Uiso 1 1 calc R . .
C40 C 0.28694(15) 0.2612(3) 0.42948(18) 0.0762(12) Uani 1 1 d . . .
H40 H 0.2608 0.2098 0.4289 0.091 Uiso 1 1 calc R . .
C41 C 0.32740(13) 0.2728(2) 0.47222(14) 0.0561(8) Uani 1 1 d . . .
H41 H 0.3300 0.2294 0.5009 0.067 Uiso 1 1 calc R . .
C42 C 0.36429(12) 0.34771(18) 0.47363(12) 0.0487(7) Uani 1 1 d . . .
H42 H 0.3926 0.3558 0.5035 0.058 Uiso 1 1 calc R . .
H1 H 0.1325(9) 0.5346(13) 0.4291(8) 0.016(5) Uiso 1 1 d . . .
N1 N 0.04209(7) 0.46620(10) 0.41657(6) 0.0181(3) Uani 1 1 d . . .
N2 N 0.00954(7) 0.39258(10) 0.39845(6) 0.0185(3) Uani 1 1 d . . .
N3 N 0.13771(7) 0.39676(10) 0.45875(6) 0.0188(3) Uani 1 1 d . . .
N4 N 0.11115(7) 0.31331(10) 0.46042(6) 0.0193(3) Uani 1 1 d . . .
N5 N 0.14083(7) 0.44454(10) 0.35946(6) 0.0193(3) Uani 1 1 d . . .
N6 N 0.12945(7) 0.36165(10) 0.33773(6) 0.0188(3) Uani 1 1 d . . .
O1 O 0.01397(6) 0.26540(9) 0.30437(6) 0.0244(3) Uani 1 1 d . . .
S1 S 0.06261(3) 0.12945(3) 0.38303(2) 0.02822(12) Uani 1 1 d . . .
S2 S -0.03017(3) 0.06935(4) 0.20560(2) 0.03794(15) Uani 1 1 d . . .
Zn1 Zn 0.063335(10) 0.284273(14) 0.376516(9) 0.01892(7) Uani 1 1 d . . .

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
B1 0.0222(11) 0.0163(10) 0.0205(10) -0.0015(8) -0.0012(8) -0.0005(8)
C1 0.0325(11) 0.0215(10) 0.0234(10) -0.0024(8) 0.0013(8) 0.0044(8)
C2 0.0259(10) 0.0208(10) 0.0137(8) 0.0020(7) 0.0008(7) 0.0044(7)
C3 0.0239(10) 0.0254(10) 0.0174(9) 0.0021(8) 0.0016(7) 0.0070(8)
C4 0.0214(9) 0.0241(10) 0.0155(9) 0.0035(7) 0.0010(7) 0.0023(7)
C5 0.0208(10) 0.0281(10) 0.0209(9) 0.0030(8) 0.0013(7) -0.0002(8)
C6 0.0386(14) 0.0333(13) 0.0694(18) 0.0129(13) -0.0198(13) -0.0028(11)
C7 0.0365(14) 0.0492(16) 0.078(2) 0.0168(15) -0.0274(14) -0.0085(12)
C8 0.0289(12) 0.0414(14) 0.0463(14) 0.0043(11) -0.0065(10) -0.0135(10)
C9 0.0331(13) 0.0321(13) 0.0625(17) 0.0081(12) -0.0034(12) -0.0086(10)
C10 0.0235(11) 0.0322(12) 0.0475(13) 0.0106(10) -0.0055(10) -0.0041(9)
C11 0.0281(11) 0.0320(12) 0.0306(11) 0.0001(9) -0.0088(9) -0.0074(9)
C12 0.0185(9) 0.0234(10) 0.0207(9) -0.0037(8) -0.0015(7) -0.0006(7)
C13 0.0193(9) 0.0263(10) 0.0184(9) -0.0021(8) -0.0015(7) 0.0022(8)
C14 0.0199(9) 0.0211(10) 0.0193(9) -0.0031(7) 0.0024(7) 0.0037(7)
C15 0.0259(10) 0.0200(9) 0.0173(9) -0.0033(7) 0.0038(7) 0.0038(8)
C16 0.0244(10) 0.0269(11) 0.0291(11) 0.0018(9) 0.0039(8) 0.0049(8)
C17 0.0329(11) 0.0257(11) 0.0320(11) 0.0041(9) 0.0057(9) 0.0098(9)
C18 0.0370(12) 0.0216(10) 0.0304(11) 0.0024(9) 0.0108(9) 0.0007(9)
C19 0.0304(11) 0.0266(11) 0.0317(11) -0.0046(9) 0.0033(9) -0.0037(9)
C20 0.0271(10) 0.0221(10) 0.0229(9) -0.0028(8) -0.0011(8) 0.0013(8)
C21 0.0401(13) 0.0267(11) 0.0359(12) -0.0021(9) 0.0105(10) -0.0113(9)
C22 0.0208(9) 0.0251(10) 0.0275(10) 0.0002(8) 0.0032(8) -0.0044(8)
C23 0.0274(10) 0.0283(11) 0.0257(10) -0.0003(9) 0.0079(8) -0.0035(8)
C24 0.0186(9) 0.0259(10) 0.0203(9) -0.0025(8) 0.0011(7) 0.0000(7)
C25 0.0186(9) 0.0282(11) 0.0210(9) -0.0050(8) 0.0057(7) -0.0021(8)
C26 0.0304(11) 0.0365(12) 0.0203(10) -0.0005(9) 0.0050(8) -0.0028(9)
C27 0.0364(12) 0.0510(15) 0.0196(10) -0.0100(10) 0.0032(9) -0.0041(10)
C28 0.0363(13) 0.0417(14) 0.0334(12) -0.0208(11) 0.0032(10) -0.0016(10)
C29 0.0298(11) 0.0290(11) 0.0392(12) -0.0100(10) 0.0021(9) 0.0050(9)
C30 0.0201(10) 0.0321(11) 0.0266(10) -0.0070(9) -0.0003(8) 0.0028(8)
C31 0.0444(14) 0.0491(15) 0.0287(12) -0.0052(11) -0.0097(10) -0.0057(12)
C32 0.0273(11) 0.0385(13) 0.0245(10) -0.0084(9) 0.0017(8) -0.0095(9)
C33 0.0217(10) 0.0302(11) 0.0227(10) -0.0055(8) 0.0040(8) -0.0067(8)
C34 0.0305(11) 0.0291(11) 0.0215(10) -0.0075(8) 0.0057(8) -0.0079(9)
C35 0.0419(13) 0.0269(11) 0.0300(11) -0.0060(9) 0.0061(9) -0.0106(9)
C36 0.0451(13) 0.0318(12) 0.0365(12) -0.0131(10) 0.0091(10) -0.0131(10)
C37 0.0422(16) 0.0546(18) 0.074(2) 0.0076(15) -0.0145(14) 0.0035(13)
C38 0.061(2) 0.105(3) 0.059(2) -0.0040(19) -0.0138(16) 0.040(2)
C39 0.0345(17) 0.134(4) 0.088(3) -0.069(3) -0.0232(17) 0.027(2)
C40 0.0423(18) 0.086(3) 0.100(3) -0.064(2) 0.0132(19) -0.0054(17)
C41 0.0448(16) 0.0469(16) 0.076(2) -0.0215(15) 0.0166(15) -0.0018(13)
C42 0.0391(14) 0.0479(16) 0.0590(17) -0.0036(13) -0.0101(12) -0.0010(12)
N1 0.0214(8) 0.0170(8) 0.0161(7) -0.0014(6) -0.0003(6) -0.0002(6)
N2 0.0194(8) 0.0190(8) 0.0171(7) -0.0013(6) -0.0013(6) -0.0006(6)
N3 0.0196(8) 0.0181(8) 0.0188(8) -0.0029(6) -0.0011(6) -0.0015(6)
N4 0.0216(8) 0.0163(7) 0.0199(8) -0.0028(6) -0.0016(6) -0.0008(6)
N5 0.0194(8) 0.0169(8) 0.0215(8) -0.0024(6) -0.0006(6) -0.0016(6)
N6 0.0189(8) 0.0188(8) 0.0188(8) -0.0034(6) -0.0007(6) -0.0005(6)
O1 0.0258(7) 0.0265(7) 0.0210(7) -0.0044(6) -0.0012(5) -0.0034(6)
S1 0.0430(3) 0.0196(2) 0.0221(2) -0.00257(19) -0.0031(2) -0.0042(2)
S2 0.0427(3) 0.0456(4) 0.0256(3) -0.0135(2) 0.0000(2) -0.0146(3)
Zn1 0.02076(12) 0.01699(12) 0.01899(12) -0.00262(8) 0.00124(8) -0.00179(8)

_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
B1 N3 1.536(3) . ?
B1 N5 1.545(3) . ?
B1 N1 1.555(3) . ?
C1 C2 1.490(3) . ?
C2 N1 1.356(2) . ?
C2 C3 1.376(3) . ?
C3 C4 1.399(3) . ?
C4 N2 1.344(2) . ?
C4 C5 1.476(3) . ?
C5 C10 1.381(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.386(3) . ?
C7 C8 1.363(4) . ?
C8 C9 1.362(3) . ?
C9 C10 1.390(3) . ?
C11 C12 1.493(3) . ?
C12 N3 1.353(2) . ?
C12 C13 1.370(3) . ?
C13 C14 1.405(3) . ?
C14 N4 1.340(2) . ?
C14 C15 1.474(3) . ?
C15 C20 1.391(3) . ?
C15 C16 1.395(3) . ?
C16 C17 1.383(3) . ?
C17 C18 1.381(3) . ?
C18 C19 1.385(3) . ?
C19 C20 1.382(3) . ?
C21 C22 1.491(3) . ?
C22 N5 1.354(2) . ?
C22 C23 1.378(3) . ?
C23 C24 1.393(3) . ?
C24 N6 1.340(2) . ?
C24 C25 1.471(3) . ?
C25 C30 1.385(3) . ?
C25 C26 1.397(3) . ?
C26 C27 1.384(3) . ?
C27 C28 1.374(3) . ?
C28 C29 1.387(3) . ?
C29 C30 1.385(3) . ?
C31 C32 1.493(3) . ?
C32 C33 1.405(3) . ?
C32 S2 1.686(2) . ?
C33 O1 1.289(2) . ?
C33 C34 1.442(3) . ?
C34 C35 1.410(3) . ?
C34 S1 1.726(2) . ?
C35 C36 1.370(3) . ?
C36 S2 1.665(3) . ?
C37 C42 1.372(4) . ?
C37 C38 1.387(4) . ?
C38 C39 1.388(6) . ?
C39 C40 1.362(6) . ?
C40 C41 1.359(5) . ?
C41 C42 1.368(4) . ?
N1 N2 1.372(2) . ?
N2 Zn1 2.0536(15) . ?
N3 N4 1.369(2) . ?
N4 Zn1 2.3126(15) . ?
N5 N6 1.366(2) . ?
N6 Zn1 2.0522(16) . ?
O1 Zn1 2.0581(14) . ?
S1 Zn1 2.3160(6) . ?

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
N3 B1 N5 108.79(15) . . ?
N3 B1 N1 108.52(15) . . ?
N5 B1 N1 110.25(15) . . ?
N1 C2 C3 107.70(17) . . ?
N1 C2 C1 123.62(17) . . ?
C3 C2 C1 128.67(18) . . ?
C2 C3 C4 106.36(17) . . ?
N2 C4 C3 109.29(17) . . ?
N2 C4 C5 122.45(17) . . ?
C3 C4 C5 128.26(17) . . ?
C10 C5 C6 117.2(2) . . ?
C10 C5 C4 123.10(18) . . ?
C6 C5 C4 119.63(19) . . ?
C7 C6 C5 121.2(2) . . ?
C8 C7 C6 120.5(2) . . ?
C9 C8 C7 119.2(2) . . ?
C8 C9 C10 120.9(2) . . ?
C5 C10 C9 120.8(2) . . ?
N3 C12 C13 107.57(16) . . ?
N3 C12 C11 122.89(17) . . ?
C13 C12 C11 129.53(18) . . ?
C12 C13 C14 105.82(17) . . ?
N4 C14 C13 110.06(17) . . ?
N4 C14 C15 123.52(17) . . ?
C13 C14 C15 126.06(18) . . ?
C20 C15 C16 118.74(19) . . ?
C20 C15 C14 121.41(18) . . ?
C16 C15 C14 119.49(18) . . ?
C17 C16 C15 120.3(2) . . ?
C18 C17 C16 120.7(2) . . ?
C17 C18 C19 119.1(2) . . ?
C20 C19 C18 120.7(2) . . ?
C19 C20 C15 120.42(19) . . ?
N5 C22 C23 107.66(17) . . ?
N5 C22 C21 122.87(18) . . ?
C23 C22 C21 129.44(19) . . ?
C22 C23 C24 106.09(17) . . ?
N6 C24 C23 109.54(17) . . ?
N6 C24 C25 120.98(17) . . ?
C23 C24 C25 129.49(18) . . ?
C30 C25 C26 119.51(19) . . ?
C30 C25 C24 120.69(18) . . ?
C26 C25 C24 119.78(18) . . ?
C27 C26 C25 119.8(2) . . ?
C28 C27 C26 120.3(2) . . ?
C27 C28 C29 120.3(2) . . ?
C30 C29 C28 119.7(2) . . ?
C29 C30 C25 120.3(2) . . ?
C33 C32 C31 119.8(2) . . ?
C33 C32 S2 123.93(18) . . ?
C31 C32 S2 116.24(16) . . ?
O1 C33 C32 118.2(2) . . ?
O1 C33 C34 121.26(18) . . ?
C32 C33 C34 120.50(19) . . ?
C35 C34 C33 122.24(19) . . ?
C35 C34 S1 119.05(17) . . ?
C33 C34 S1 118.71(15) . . ?
C36 C35 C34 124.4(2) . . ?
C35 C36 S2 123.04(19) . . ?
C42 C37 C38 119.0(3) . . ?
C37 C38 C39 119.7(4) . . ?
C40 C39 C38 119.5(3) . . ?
C41 C40 C39 121.4(4) . . ?
C40 C41 C42 119.4(4) . . ?
C41 C42 C37 121.2(3) . . ?
C2 N1 N2 109.74(15) . . ?
C2 N1 B1 128.79(16) . . ?
N2 N1 B1 121.45(14) . . ?
C4 N2 N1 106.92(15) . . ?
C4 N2 Zn1 137.70(13) . . ?
N1 N2 Zn1 115.37(11) . . ?
C12 N3 N4 110.66(15) . . ?
C12 N3 B1 128.37(16) . . ?
N4 N3 B1 120.85(15) . . ?
C14 N4 N3 105.87(15) . . ?
C14 N4 Zn1 141.16(13) . . ?
N3 N4 Zn1 109.15(11) . . ?
C22 N5 N6 109.71(15) . . ?
C22 N5 B1 131.14(16) . . ?
N6 N5 B1 119.07(15) . . ?
C24 N6 N5 106.99(15) . . ?
C24 N6 Zn1 133.10(13) . . ?
N5 N6 Zn1 117.17(11) . . ?
C33 O1 Zn1 117.39(13) . . ?
C34 S1 Zn1 96.69(7) . . ?
C36 S2 C32 105.71(11) . . ?
N6 Zn1 N2 93.49(6) . . ?
N6 Zn1 O1 92.47(6) . . ?
N2 Zn1 O1 92.25(6) . . ?
N6 Zn1 N4 89.47(6) . . ?
N2 Zn1 N4 82.74(6) . . ?
O1 Zn1 N4 174.73(6) . . ?
N6 Zn1 S1 126.66(5) . . ?
N2 Zn1 S1 139.81(5) . . ?
O1 Zn1 S1 85.28(4) . . ?
N4 Zn1 S1 97.48(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.062