# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_ak667_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H66 N4 O5 S3 Zn'
_chemical_formula_weight         940.60

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                   9.8772(5)
_cell_length_b                   13.4186(6)
_cell_length_c                   19.0545(8)
_cell_angle_alpha                85.820(2)
_cell_angle_beta                 75.934(2)
_cell_angle_gamma                85.146(2)
_cell_volume                     2437.36(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9885
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      34.81

_exptl_crystal_description       needle
_exptl_crystal_colour            violet
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1000
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            58626
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         36.57
_reflns_number_total             21580
_reflns_number_gt                15291
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_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^)+(0.0540P)^2^+0.3913P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21580
_refine_ls_number_parameters     568
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1070
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
C1 C 0.28104(14) 0.18835(10) 0.18671(7) 0.0132(2) Uani 1 1 d . . .
C2 C 0.28728(15) 0.25484(10) 0.12291(7) 0.0142(2) Uani 1 1 d . . .
C3 C 0.40273(15) 0.24358(11) 0.06519(8) 0.0164(3) Uani 1 1 d . . .
H3 H 0.4050 0.2866 0.0231 0.020 Uiso 1 1 calc R . .
C4 C 0.51756(15) 0.17266(11) 0.06439(8) 0.0174(3) Uani 1 1 d . . .
C5 C 0.51465(15) 0.11364(11) 0.12680(8) 0.0168(3) Uani 1 1 d . . .
H5 H 0.5917 0.0670 0.1288 0.020 Uiso 1 1 calc R . .
C6 C 0.40001(14) 0.12031(10) 0.18835(7) 0.0138(2) Uani 1 1 d . . .
C7 C 0.41837(14) 0.05841(10) 0.25057(7) 0.0135(2) Uani 1 1 d . . .
H7 H 0.5031 0.0174 0.2453 0.016 Uiso 1 1 calc R . .
C8 C 0.16594(16) 0.33421(11) 0.12028(8) 0.0172(3) Uani 1 1 d . . .
C9 C 0.1408(2) 0.40185(12) 0.18501(9) 0.0257(4) Uani 1 1 d . . .
H9A H 0.0645 0.4526 0.1823 0.039 Uiso 1 1 calc R . .
H9B H 0.2263 0.4350 0.1834 0.039 Uiso 1 1 calc R . .
H9C H 0.1156 0.3610 0.2304 0.039 Uiso 1 1 calc R . .
C10 C 0.03167(17) 0.28314(13) 0.12189(10) 0.0249(3) Uani 1 1 d . . .
H10A H 0.0044 0.2431 0.1675 0.037 Uiso 1 1 calc R . .
H10B H 0.0485 0.2395 0.0811 0.037 Uiso 1 1 calc R . .
H10C H -0.0435 0.3343 0.1180 0.037 Uiso 1 1 calc R . .
C11 C 0.19558(18) 0.40363(12) 0.05116(8) 0.0229(3) Uani 1 1 d . . .
H11A H 0.2077 0.3639 0.0086 0.034 Uiso 1 1 calc R . .
H11B H 0.2811 0.4375 0.0481 0.034 Uiso 1 1 calc R . .
H11C H 0.1169 0.4537 0.0527 0.034 Uiso 1 1 calc R . .
C12 C 0.63717(18) 0.16418(13) -0.00391(9) 0.0245(3) Uani 1 1 d . . .
C13 C 0.7506(2) 0.08294(18) 0.00634(11) 0.0436(6) Uani 1 1 d . . .
H13A H 0.7103 0.0176 0.0154 0.065 Uiso 1 1 calc R . .
H13B H 0.7870 0.0975 0.0477 0.065 Uiso 1 1 calc R . .
H13C H 0.8268 0.0818 -0.0375 0.065 Uiso 1 1 calc R . .
C14 C 0.7068(2) 0.26414(16) -0.02285(11) 0.0351(5) Uani 1 1 d . . .
H14A H 0.7767 0.2601 -0.0690 0.053 Uiso 1 1 calc R . .
H14B H 0.7523 0.2778 0.0154 0.053 Uiso 1 1 calc R . .
H14C H 0.6355 0.3182 -0.0270 0.053 Uiso 1 1 calc R . .
C15 C 0.5778(2) 0.13759(16) -0.06710(10) 0.0352(5) Uani 1 1 d . . .
H15A H 0.5318 0.0746 -0.0545 0.053 Uiso 1 1 calc R . .
H15B H 0.6541 0.1300 -0.1106 0.053 Uiso 1 1 calc R . .
H15C H 0.5096 0.1912 -0.0765 0.053 Uiso 1 1 calc R . .
C16 C 0.36584(14) -0.00359(9) 0.37257(7) 0.0109(2) Uani 1 1 d . . .
C17 C 0.48092(14) -0.06926(10) 0.36836(7) 0.0127(2) Uani 1 1 d . . .
H17 H 0.5432 -0.0798 0.3226 0.015 Uiso 1 1 calc R . .
C18 C 0.50895(14) -0.12206(9) 0.43127(7) 0.0120(2) Uani 1 1 d . . .
C19 C 0.41461(14) -0.10392(9) 0.50072(7) 0.0113(2) Uani 1 1 d . . .
C20 C 0.29563(14) -0.03677(9) 0.50380(7) 0.0122(2) Uani 1 1 d . . .
H20 H 0.2327 -0.0255 0.5493 0.015 Uiso 1 1 calc R . .
C21 C 0.26901(13) 0.01264(9) 0.44239(7) 0.0104(2) Uani 1 1 d . . .
C22 C 0.64403(14) -0.23319(9) 0.48676(8) 0.0131(2) Uani 1 1 d . . .
C23 C 0.76117(15) -0.30345(10) 0.48367(8) 0.0165(3) Uani 1 1 d . . .
H23 H 0.8204 -0.3193 0.4380 0.020 Uiso 1 1 calc R . .
C24 C 0.78946(16) -0.34841(10) 0.54574(9) 0.0182(3) Uani 1 1 d . . .
H24 H 0.8673 -0.3960 0.5429 0.022 Uiso 1 1 calc R . .
C25 C 0.70284(16) -0.32438(10) 0.61477(8) 0.0177(3) Uani 1 1 d . . .
H25 H 0.7252 -0.3545 0.6576 0.021 Uiso 1 1 calc R . .
C26 C 0.58797(15) -0.25848(10) 0.61992(8) 0.0153(2) Uani 1 1 d . . .
H26 H 0.5305 -0.2437 0.6662 0.018 Uiso 1 1 calc R . .
C27 C 0.55393(14) -0.21175(9) 0.55619(8) 0.0126(2) Uani 1 1 d . . .
C28 C 0.06712(14) 0.10941(9) 0.49947(7) 0.0123(2) Uani 1 1 d . . .
H28 H 0.0797 0.0764 0.5435 0.015 Uiso 1 1 calc R . .
C29 C -0.04527(14) 0.18479(9) 0.50499(7) 0.0116(2) Uani 1 1 d . . .
C30 C -0.11937(14) 0.20335(10) 0.57724(7) 0.0127(2) Uani 1 1 d . . .
H30 H -0.0990 0.1606 0.6159 0.015 Uiso 1 1 calc R . .
C31 C -0.21943(14) 0.28123(10) 0.59288(7) 0.0129(2) Uani 1 1 d . . .
C32 C -0.24834(14) 0.34110(10) 0.53291(7) 0.0136(2) Uani 1 1 d . . .
H32 H -0.3190 0.3943 0.5427 0.016 Uiso 1 1 calc R . .
C33 C -0.18104(14) 0.32748(9) 0.46134(7) 0.0115(2) Uani 1 1 d . . .
C34 C -0.07395(13) 0.24708(9) 0.44513(7) 0.0118(2) Uani 1 1 d . . .
C35 C -0.28911(14) 0.30948(10) 0.67028(7) 0.0137(2) Uani 1 1 d . . .
C36 C -0.2683(2) 0.22582(13) 0.72638(9) 0.0281(4) Uani 1 1 d . . .
H36A H -0.3080 0.1652 0.7167 0.042 Uiso 1 1 calc R . .
H36B H -0.3156 0.2467 0.7750 0.042 Uiso 1 1 calc R . .
H36C H -0.1681 0.2119 0.7234 0.042 Uiso 1 1 calc R . .
C37 C -0.44648(18) 0.33401(16) 0.67978(9) 0.0303(4) Uani 1 1 d . . .
H37A H -0.4622 0.3929 0.6485 0.045 Uiso 1 1 calc R . .
H37B H -0.4893 0.3480 0.7304 0.045 Uiso 1 1 calc R . .
H37C H -0.4887 0.2768 0.6665 0.045 Uiso 1 1 calc R . .
C38 C -0.2213(2) 0.40132(14) 0.68574(10) 0.0336(5) Uani 1 1 d . . .
H38A H -0.1217 0.3843 0.6827 0.050 Uiso 1 1 calc R . .
H38B H -0.2671 0.4226 0.7345 0.050 Uiso 1 1 calc R . .
H38C H -0.2319 0.4559 0.6500 0.050 Uiso 1 1 calc R . .
C39 C -0.21084(14) 0.40132(10) 0.40046(7) 0.0129(2) Uani 1 1 d . . .
C40 C -0.23000(16) 0.34949(11) 0.33438(8) 0.0170(3) Uani 1 1 d . . .
H40A H -0.1413 0.3146 0.3107 0.026 Uiso 1 1 calc R . .
H40B H -0.2592 0.3998 0.3001 0.026 Uiso 1 1 calc R . .
H40C H -0.3017 0.3011 0.3503 0.026 Uiso 1 1 calc R . .
C41 C -0.08603(15) 0.46785(10) 0.37536(8) 0.0160(3) Uani 1 1 d . . .
H41A H -0.0745 0.5032 0.4165 0.024 Uiso 1 1 calc R . .
H41B H -0.1038 0.5167 0.3373 0.024 Uiso 1 1 calc R . .
H41C H -0.0007 0.4259 0.3564 0.024 Uiso 1 1 calc R . .
C42 C -0.34439(15) 0.46928(11) 0.42615(8) 0.0187(3) Uani 1 1 d . . .
H42A H -0.4243 0.4280 0.4437 0.028 Uiso 1 1 calc R . .
H42B H -0.3604 0.5144 0.3857 0.028 Uiso 1 1 calc R . .
H42C H -0.3337 0.5088 0.4655 0.028 Uiso 1 1 calc R . .
N1 N 0.32963(12) 0.05328(8) 0.31354(6) 0.0118(2) Uani 1 1 d . . .
N2 N 0.15446(12) 0.08135(8) 0.43992(6) 0.0112(2) Uani 1 1 d . . .
N3 N 0.62135(12) -0.18725(8) 0.42470(6) 0.0136(2) Uani 1 1 d . . .
N4 N 0.43892(12) -0.14838(8) 0.56259(6) 0.0128(2) Uani 1 1 d . . .
O1 O 0.16962(11) 0.19231(8) 0.23951(5) 0.0166(2) Uani 1 1 d . . .
O2 O -0.00473(11) 0.23594(7) 0.37881(5) 0.01475(19) Uani 1 1 d . . .
Zn1 Zn 0.130053(16) 0.127301(11) 0.338268(8) 0.01133(4) Uani 1 1 d . . .
O1D O 0.00408(12) 0.01219(8) 0.33301(6) 0.0175(2) Uani 1 1 d . . .
S1D S -0.08196(4) -0.01612(3) 0.282049(19) 0.01539(7) Uani 1 1 d . . .
C1D C -0.19683(16) 0.09165(11) 0.27229(9) 0.0202(3) Uani 1 1 d . . .
H1D1 H -0.2670 0.1007 0.3180 0.030 Uiso 1 1 calc R . .
H1D2 H -0.2437 0.0823 0.2337 0.030 Uiso 1 1 calc R . .
H1D3 H -0.1427 0.1510 0.2599 0.030 Uiso 1 1 calc R . .
C2D C 0.03151(17) -0.00930(12) 0.19316(8) 0.0217(3) Uani 1 1 d . . .
H2D1 H 0.0677 0.0573 0.1831 0.033 Uiso 1 1 calc R . .
H2D2 H -0.0208 -0.0214 0.1573 0.033 Uiso 1 1 calc R . .
H2D3 H 0.1097 -0.0601 0.1904 0.033 Uiso 1 1 calc R . .
O1S O 0.73191(14) 0.90892(9) 0.18990(7) 0.0277(3) Uani 1 1 d . . .
S1S S 0.71840(4) 0.79943(3) 0.18334(2) 0.02373(8) Uani 1 1 d . . .
C1S C 0.8045(2) 0.73089(13) 0.24598(10) 0.0276(3) Uani 1 1 d . . .
H1S1 H 0.9026 0.7471 0.2349 0.041 Uiso 1 1 calc R . .
H1S2 H 0.7999 0.6589 0.2420 0.041 Uiso 1 1 calc R . .
H1S3 H 0.7582 0.7491 0.2954 0.041 Uiso 1 1 calc R . .
C2S C 0.8423(3) 0.76512(16) 0.10228(11) 0.0437(6) Uani 1 1 d . . .
H2S1 H 0.8140 0.7993 0.0603 0.066 Uiso 1 1 calc R . .
H2S2 H 0.8459 0.6925 0.0984 0.066 Uiso 1 1 calc R . .
H2S3 H 0.9349 0.7848 0.1036 0.066 Uiso 1 1 calc R . .
O1M O 0.74286(18) 0.52914(11) 0.16584(9) 0.0433(4) Uani 1 1 d . . .
S1M S 0.68250(5) 0.46080(3) 0.12528(3) 0.02817(9) Uani 1 1 d . . .
C1M C 0.5233(2) 0.5240(2) 0.11153(13) 0.0469(6) Uani 1 1 d . . .
H1M1 H 0.4636 0.5433 0.1583 0.070 Uiso 1 1 calc R . .
H1M2 H 0.4744 0.4792 0.0893 0.070 Uiso 1 1 calc R . .
H1M3 H 0.5447 0.5841 0.0795 0.070 Uiso 1 1 calc R . .
C2M C 0.6026(3) 0.36489(16) 0.18794(12) 0.0404(5) Uani 1 1 d . . .
H2M1 H 0.6748 0.3230 0.2057 0.061 Uiso 1 1 calc R . .
H2M2 H 0.5528 0.3234 0.1637 0.061 Uiso 1 1 calc R . .
H2M3 H 0.5363 0.3957 0.2289 0.061 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
C1 0.0131(6) 0.0149(5) 0.0108(5) 0.0002(4) -0.0014(4) -0.0007(4)
C2 0.0144(6) 0.0163(6) 0.0108(6) 0.0002(4) -0.0015(4) 0.0000(4)
C3 0.0175(6) 0.0199(6) 0.0104(6) 0.0020(5) -0.0013(5) -0.0006(5)
C4 0.0158(6) 0.0220(6) 0.0117(6) 0.0003(5) 0.0009(5) 0.0013(5)
C5 0.0151(6) 0.0209(6) 0.0121(6) -0.0008(5) 0.0001(5) 0.0021(5)
C6 0.0141(6) 0.0156(5) 0.0105(6) 0.0004(4) -0.0012(4) 0.0001(4)
C7 0.0117(5) 0.0151(5) 0.0126(6) 0.0002(4) -0.0015(4) 0.0009(4)
C8 0.0180(6) 0.0184(6) 0.0129(6) 0.0030(5) -0.0018(5) 0.0033(5)
C9 0.0341(9) 0.0216(7) 0.0175(7) -0.0015(5) -0.0015(6) 0.0071(6)
C10 0.0174(7) 0.0308(8) 0.0254(8) 0.0072(6) -0.0059(6) -0.0002(6)
C11 0.0260(8) 0.0239(7) 0.0158(7) 0.0054(5) -0.0024(6) 0.0020(6)
C12 0.0219(7) 0.0315(8) 0.0135(7) 0.0036(6) 0.0046(6) 0.0054(6)
C13 0.0343(10) 0.0571(13) 0.0228(9) 0.0096(8) 0.0124(8) 0.0238(9)
C14 0.0225(8) 0.0446(11) 0.0301(10) 0.0051(8) 0.0079(7) -0.0048(7)
C15 0.0398(11) 0.0457(11) 0.0144(7) -0.0055(7) 0.0040(7) 0.0019(8)
C16 0.0115(5) 0.0114(5) 0.0095(5) -0.0004(4) -0.0022(4) -0.0002(4)
C17 0.0119(5) 0.0142(5) 0.0106(5) -0.0007(4) -0.0009(4) 0.0017(4)
C18 0.0109(5) 0.0122(5) 0.0123(6) -0.0007(4) -0.0020(4) 0.0008(4)
C19 0.0110(5) 0.0118(5) 0.0112(5) -0.0004(4) -0.0029(4) -0.0006(4)
C20 0.0109(5) 0.0137(5) 0.0111(5) -0.0004(4) -0.0015(4) 0.0006(4)
C21 0.0095(5) 0.0104(5) 0.0106(5) -0.0008(4) -0.0013(4) -0.0009(4)
C22 0.0124(6) 0.0116(5) 0.0164(6) -0.0018(4) -0.0055(5) 0.0004(4)
C23 0.0137(6) 0.0141(5) 0.0220(7) -0.0029(5) -0.0056(5) 0.0026(4)
C24 0.0170(6) 0.0148(6) 0.0244(7) -0.0020(5) -0.0089(5) 0.0024(5)
C25 0.0183(6) 0.0156(6) 0.0212(7) 0.0024(5) -0.0099(5) -0.0006(5)
C26 0.0158(6) 0.0148(5) 0.0163(6) 0.0008(5) -0.0065(5) -0.0015(4)
C27 0.0122(5) 0.0111(5) 0.0151(6) 0.0000(4) -0.0049(4) -0.0006(4)
C28 0.0129(5) 0.0118(5) 0.0106(5) 0.0014(4) -0.0010(4) 0.0004(4)
C29 0.0114(5) 0.0121(5) 0.0101(5) 0.0008(4) -0.0007(4) 0.0003(4)
C30 0.0123(5) 0.0142(5) 0.0100(5) 0.0009(4) -0.0004(4) 0.0010(4)
C31 0.0124(6) 0.0135(5) 0.0117(6) -0.0009(4) -0.0009(4) -0.0003(4)
C32 0.0124(6) 0.0128(5) 0.0142(6) -0.0009(4) -0.0011(5) 0.0013(4)
C33 0.0110(5) 0.0112(5) 0.0117(5) 0.0000(4) -0.0020(4) -0.0002(4)
C34 0.0104(5) 0.0127(5) 0.0115(5) -0.0003(4) -0.0015(4) -0.0001(4)
C35 0.0136(6) 0.0139(5) 0.0121(6) -0.0018(4) 0.0003(4) -0.0002(4)
C36 0.0412(10) 0.0252(7) 0.0120(7) 0.0008(5) 0.0009(6) 0.0087(7)
C37 0.0154(7) 0.0553(11) 0.0171(7) -0.0091(7) 0.0002(6) 0.0086(7)
C38 0.0429(11) 0.0326(9) 0.0221(8) -0.0117(7) 0.0070(8) -0.0199(8)
C39 0.0117(5) 0.0132(5) 0.0125(6) 0.0008(4) -0.0015(4) 0.0011(4)
C40 0.0170(6) 0.0194(6) 0.0154(6) -0.0003(5) -0.0060(5) 0.0003(5)
C41 0.0164(6) 0.0139(5) 0.0170(6) 0.0027(5) -0.0035(5) -0.0016(4)
C42 0.0147(6) 0.0198(6) 0.0194(7) 0.0008(5) -0.0029(5) 0.0058(5)
N1 0.0121(5) 0.0133(4) 0.0095(5) 0.0002(4) -0.0021(4) 0.0004(4)
N2 0.0101(5) 0.0119(4) 0.0105(5) -0.0010(4) -0.0011(4) 0.0013(3)
N3 0.0126(5) 0.0134(5) 0.0147(5) -0.0018(4) -0.0039(4) 0.0021(4)
N4 0.0120(5) 0.0126(5) 0.0140(5) 0.0007(4) -0.0042(4) -0.0002(4)
O1 0.0137(4) 0.0211(5) 0.0117(4) 0.0037(4) 0.0006(4) 0.0027(4)
O2 0.0148(4) 0.0169(4) 0.0100(4) 0.0009(3) -0.0005(3) 0.0042(3)
Zn1 0.01058(7) 0.01358(7) 0.00858(7) 0.00052(5) -0.00095(5) 0.00138(5)
O1D 0.0208(5) 0.0192(5) 0.0143(5) 0.0024(4) -0.0070(4) -0.0056(4)
S1D 0.01733(16) 0.01582(14) 0.01332(15) -0.00073(11) -0.00357(12) -0.00313(11)
C1D 0.0185(7) 0.0232(7) 0.0184(7) -0.0017(5) -0.0048(5) 0.0021(5)
C2D 0.0215(7) 0.0268(7) 0.0151(7) -0.0035(5) -0.0014(5) 0.0009(6)
O1S 0.0296(7) 0.0269(6) 0.0278(6) -0.0068(5) -0.0085(5) 0.0015(5)
S1S 0.02169(19) 0.0301(2) 0.02096(19) -0.00231(15) -0.00580(15) -0.00752(14)
C1S 0.0260(8) 0.0291(8) 0.0291(9) -0.0054(7) -0.0085(7) 0.0003(6)
C2S 0.0660(16) 0.0351(10) 0.0241(9) -0.0108(8) 0.0043(10) -0.0067(10)
O1M 0.0531(10) 0.0342(7) 0.0494(9) 0.0006(6) -0.0212(8) -0.0179(7)
S1M 0.0288(2) 0.0297(2) 0.0263(2) 0.00031(16) -0.00733(17) -0.00350(16)
C1M 0.0311(11) 0.0666(15) 0.0364(12) 0.0191(11) -0.0043(9) 0.0042(10)
C2M 0.0573(14) 0.0376(10) 0.0348(11) 0.0096(8) -0.0245(10) -0.0212(9)

_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
C1 O1 1.2985(15) . ?
C1 C6 1.4309(19) . ?
C1 C2 1.4466(18) . ?
C2 C3 1.3850(18) . ?
C2 C8 1.5423(19) . ?
C3 C4 1.415(2) . ?
C4 C5 1.3755(19) . ?
C4 C12 1.5343(19) . ?
C5 C6 1.4206(18) . ?
C6 C7 1.4367(18) . ?
C7 N1 1.3038(17) . ?
C8 C10 1.536(2) . ?
C8 C11 1.5387(19) . ?
C8 C9 1.544(2) . ?
C12 C13 1.533(2) . ?
C12 C15 1.537(3) . ?
C12 C14 1.538(3) . ?
C16 C17 1.3681(18) . ?
C16 N1 1.4140(17) . ?
C16 C21 1.4563(17) . ?
C17 C18 1.4211(19) . ?
C18 N3 1.3408(17) . ?
C18 C19 1.4449(18) . ?
C19 N4 1.3469(17) . ?
C19 C20 1.4111(18) . ?
C20 C21 1.3728(18) . ?
C21 N2 1.4056(16) . ?
C22 N3 1.3519(18) . ?
C22 C23 1.4218(18) . ?
C22 C27 1.4370(19) . ?
C23 C24 1.367(2) . ?
C24 C25 1.426(2) . ?
C25 C26 1.367(2) . ?
C26 C27 1.4256(19) . ?
C27 N4 1.3464(17) . ?
C28 N2 1.3057(16) . ?
C28 C29 1.4266(18) . ?
C29 C30 1.4222(18) . ?
C29 C34 1.4345(18) . ?
C30 C31 1.3731(18) . ?
C31 C32 1.4208(19) . ?
C31 C35 1.5285(19) . ?
C32 C33 1.3822(18) . ?
C33 C34 1.4404(17) . ?
C33 C39 1.5372(18) . ?
C34 O2 1.2951(16) . ?
C35 C36 1.529(2) . ?
C35 C38 1.530(2) . ?
C35 C37 1.531(2) . ?
C39 C42 1.5358(19) . ?
C39 C40 1.540(2) . ?
C39 C41 1.5436(19) . ?
N1 Zn1 2.0928(11) . ?
N2 Zn1 2.0537(12) . ?
O1 Zn1 1.9788(10) . ?
O2 Zn1 1.9570(10) . ?
Zn1 O1D 2.0862(11) . ?
O1D S1D 1.5229(12) . ?
S1D C1D 1.7885(15) . ?
S1D C2D 1.7903(15) . ?
O1S S1S 1.5033(13) . ?
S1S C2S 1.784(2) . ?
S1S C1S 1.7877(19) . ?
O1M S1M 1.4877(17) . ?
S1M C2M 1.7874(19) . ?
S1M C1M 1.790(2) . ?

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
O1 C1 C6 122.85(12) . . ?
O1 C1 C2 119.52(12) . . ?
C6 C1 C2 117.63(11) . . ?
C3 C2 C1 118.18(12) . . ?
C3 C2 C8 122.03(12) . . ?
C1 C2 C8 119.78(11) . . ?
C2 C3 C4 124.72(13) . . ?
C5 C4 C3 116.73(12) . . ?
C5 C4 C12 123.17(13) . . ?
C3 C4 C12 120.10(12) . . ?
C4 C5 C6 122.03(13) . . ?
C5 C6 C1 120.47(12) . . ?
C5 C6 C7 114.73(12) . . ?
C1 C6 C7 124.73(11) . . ?
N1 C7 C6 126.08(12) . . ?
C10 C8 C11 107.07(13) . . ?
C10 C8 C2 110.25(12) . . ?
C11 C8 C2 112.64(11) . . ?
C10 C8 C9 109.74(13) . . ?
C11 C8 C9 106.76(12) . . ?
C2 C8 C9 110.26(13) . . ?
C13 C12 C4 111.89(13) . . ?
C13 C12 C15 108.51(17) . . ?
C4 C12 C15 109.01(15) . . ?
C13 C12 C14 107.71(17) . . ?
C4 C12 C14 110.10(14) . . ?
C15 C12 C14 109.59(15) . . ?
C17 C16 N1 125.55(11) . . ?
C17 C16 C21 119.93(12) . . ?
N1 C16 C21 114.52(11) . . ?
C16 C17 C18 121.20(12) . . ?
N3 C18 C17 119.39(12) . . ?
N3 C18 C19 121.85(12) . . ?
C17 C18 C19 118.76(11) . . ?
N4 C19 C20 119.34(11) . . ?
N4 C19 C18 121.49(12) . . ?
C20 C19 C18 119.16(12) . . ?
C21 C20 C19 121.36(12) . . ?
C20 C21 N2 125.62(11) . . ?
C20 C21 C16 119.57(11) . . ?
N2 C21 C16 114.80(11) . . ?
N3 C22 C23 119.39(12) . . ?
N3 C22 C27 121.72(12) . . ?
C23 C22 C27 118.89(12) . . ?
C24 C23 C22 120.65(13) . . ?
C23 C24 C25 120.40(13) . . ?
C26 C25 C24 120.66(14) . . ?
C25 C26 C27 120.35(13) . . ?
N4 C27 C26 119.27(12) . . ?
N4 C27 C22 121.75(12) . . ?
C26 C27 C22 118.99(12) . . ?
N2 C28 C29 126.46(12) . . ?
C30 C29 C28 114.34(12) . . ?
C30 C29 C34 120.69(11) . . ?
C28 C29 C34 124.53(11) . . ?
C31 C30 C29 122.00(12) . . ?
C30 C31 C32 116.59(12) . . ?
C30 C31 C35 122.89(12) . . ?
C32 C31 C35 120.33(11) . . ?
C33 C32 C31 124.66(12) . . ?
C32 C33 C34 118.67(12) . . ?
C32 C33 C39 120.95(11) . . ?
C34 C33 C39 120.20(11) . . ?
O2 C34 C29 122.84(11) . . ?
O2 C34 C33 119.75(11) . . ?
C29 C34 C33 117.36(11) . . ?
C31 C35 C36 112.26(11) . . ?
C31 C35 C38 107.98(11) . . ?
C36 C35 C38 107.74(15) . . ?
C31 C35 C37 111.18(13) . . ?
C36 C35 C37 108.07(13) . . ?
C38 C35 C37 109.54(14) . . ?
C42 C39 C33 112.04(11) . . ?
C42 C39 C40 106.34(12) . . ?
C33 C39 C40 113.40(11) . . ?
C42 C39 C41 108.45(11) . . ?
C33 C39 C41 108.02(12) . . ?
C40 C39 C41 108.44(11) . . ?
C7 N1 C16 120.49(11) . . ?
C7 N1 Zn1 125.17(9) . . ?
C16 N1 Zn1 114.32(8) . . ?
C28 N2 C21 120.78(11) . . ?
C28 N2 Zn1 123.32(9) . . ?
C21 N2 Zn1 115.83(8) . . ?
C18 N3 C22 116.47(11) . . ?
C27 N4 C19 116.62(11) . . ?
C1 O1 Zn1 131.45(9) . . ?
C34 O2 Zn1 129.40(8) . . ?
O2 Zn1 O1 93.27(4) . . ?
O2 Zn1 N2 90.49(4) . . ?
O1 Zn1 N2 159.63(5) . . ?
O2 Zn1 O1D 103.47(5) . . ?
O1 Zn1 O1D 104.35(5) . . ?
N2 Zn1 O1D 94.19(4) . . ?
O2 Zn1 N1 153.48(5) . . ?
O1 Zn1 N1 89.13(4) . . ?
N2 Zn1 N1 78.82(4) . . ?
O1D Zn1 N1 101.49(4) . . ?
S1D O1D Zn1 136.88(6) . . ?
O1D S1D C1D 105.70(7) . . ?
O1D S1D C2D 105.76(7) . . ?
C1D S1D C2D 98.25(7) . . ?
O1S S1S C2S 106.06(9) . . ?
O1S S1S C1S 107.52(9) . . ?
C2S S1S C1S 97.36(11) . . ?
O1M S1M C2M 108.01(10) . . ?
O1M S1M C1M 106.24(12) . . ?
C2M S1M C1M 96.39(11) . . ?

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
O1 C1 C2 C3 -175.04(14) . . . . ?
C6 C1 C2 C3 4.9(2) . . . . ?
O1 C1 C2 C8 4.0(2) . . . . ?
C6 C1 C2 C8 -176.14(14) . . . . ?
C1 C2 C3 C4 -1.4(2) . . . . ?
C8 C2 C3 C4 179.67(15) . . . . ?
C2 C3 C4 C5 -2.3(2) . . . . ?
C2 C3 C4 C12 177.52(16) . . . . ?
C3 C4 C5 C6 2.4(2) . . . . ?
C12 C4 C5 C6 -177.47(16) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C4 C5 C6 C7 -175.81(15) . . . . ?
O1 C1 C6 C5 175.02(15) . . . . ?
C2 C1 C6 C5 -4.9(2) . . . . ?
O1 C1 C6 C7 -8.2(2) . . . . ?
C2 C1 C6 C7 171.85(14) . . . . ?
C5 C6 C7 N1 178.43(15) . . . . ?
C1 C6 C7 N1 1.5(2) . . . . ?
C3 C2 C8 C10 113.82(16) . . . . ?
C1 C2 C8 C10 -65.13(18) . . . . ?
C3 C2 C8 C11 -5.7(2) . . . . ?
C1 C2 C8 C11 175.34(14) . . . . ?
C3 C2 C8 C9 -124.85(16) . . . . ?
C1 C2 C8 C9 56.20(18) . . . . ?
C5 C4 C12 C13 0.0(3) . . . . ?
C3 C4 C12 C13 -179.79(18) . . . . ?
C5 C4 C12 C15 120.05(18) . . . . ?
C3 C4 C12 C15 -59.8(2) . . . . ?
C5 C4 C12 C14 -119.70(18) . . . . ?
C3 C4 C12 C14 60.5(2) . . . . ?
N1 C16 C17 C18 179.22(13) . . . . ?
C21 C16 C17 C18 -0.4(2) . . . . ?
C16 C17 C18 N3 178.70(13) . . . . ?
C16 C17 C18 C19 -1.1(2) . . . . ?
N3 C18 C19 N4 3.1(2) . . . . ?
C17 C18 C19 N4 -177.08(13) . . . . ?
N3 C18 C19 C20 -177.99(13) . . . . ?
C17 C18 C19 C20 1.8(2) . . . . ?
N4 C19 C20 C21 177.94(13) . . . . ?
C18 C19 C20 C21 -1.0(2) . . . . ?
C19 C20 C21 N2 -179.43(12) . . . . ?
C19 C20 C21 C16 -0.6(2) . . . . ?
C17 C16 C21 C20 1.3(2) . . . . ?
N1 C16 C21 C20 -178.39(12) . . . . ?
C17 C16 C21 N2 -179.71(12) . . . . ?
N1 C16 C21 N2 0.60(17) . . . . ?
N3 C22 C23 C24 177.69(14) . . . . ?
C27 C22 C23 C24 -1.3(2) . . . . ?
C22 C23 C24 C25 -0.9(2) . . . . ?
C23 C24 C25 C26 2.0(2) . . . . ?
C24 C25 C26 C27 -0.8(2) . . . . ?
C25 C26 C27 N4 178.89(13) . . . . ?
C25 C26 C27 C22 -1.5(2) . . . . ?
N3 C22 C27 N4 3.1(2) . . . . ?
C23 C22 C27 N4 -177.87(13) . . . . ?
N3 C22 C27 C26 -176.48(13) . . . . ?
C23 C22 C27 C26 2.5(2) . . . . ?
N2 C28 C29 C30 -176.98(14) . . . . ?
N2 C28 C29 C34 -4.5(2) . . . . ?
C28 C29 C30 C31 172.15(13) . . . . ?
C34 C29 C30 C31 -0.6(2) . . . . ?
C29 C30 C31 C32 1.7(2) . . . . ?
C29 C30 C31 C35 -173.25(13) . . . . ?
C30 C31 C32 C33 -1.5(2) . . . . ?
C35 C31 C32 C33 173.54(13) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C31 C32 C33 C39 -174.92(13) . . . . ?
C30 C29 C34 O2 176.70(13) . . . . ?
C28 C29 C34 O2 4.7(2) . . . . ?
C30 C29 C34 C33 -0.7(2) . . . . ?
C28 C29 C34 C33 -172.72(13) . . . . ?
C32 C33 C34 O2 -176.61(13) . . . . ?
C39 C33 C34 O2 -1.4(2) . . . . ?
C32 C33 C34 C29 0.9(2) . . . . ?
C39 C33 C34 C29 176.08(12) . . . . ?
C30 C31 C35 C36 -16.7(2) . . . . ?
C32 C31 C35 C36 168.49(14) . . . . ?
C30 C31 C35 C38 101.86(17) . . . . ?
C32 C31 C35 C38 -72.90(19) . . . . ?
C30 C31 C35 C37 -137.95(15) . . . . ?
C32 C31 C35 C37 47.30(18) . . . . ?
C32 C33 C39 C42 -15.02(19) . . . . ?
C34 C33 C39 C42 169.90(13) . . . . ?
C32 C33 C39 C40 -135.41(14) . . . . ?
C34 C33 C39 C40 49.51(17) . . . . ?
C32 C33 C39 C41 104.38(15) . . . . ?
C34 C33 C39 C41 -70.71(16) . . . . ?
C6 C7 N1 C16 -173.96(14) . . . . ?
C6 C7 N1 Zn1 4.4(2) . . . . ?
C17 C16 N1 C7 -11.0(2) . . . . ?
C21 C16 N1 C7 168.65(13) . . . . ?
C17 C16 N1 Zn1 170.45(11) . . . . ?
C21 C16 N1 Zn1 -9.89(15) . . . . ?
C29 C28 N2 C21 173.96(13) . . . . ?
C29 C28 N2 Zn1 -9.2(2) . . . . ?
C20 C21 N2 C28 5.2(2) . . . . ?
C16 C21 N2 C28 -173.68(12) . . . . ?
C20 C21 N2 Zn1 -171.82(11) . . . . ?
C16 C21 N2 Zn1 9.27(14) . . . . ?
C17 C18 N3 C22 178.44(13) . . . . ?
C19 C18 N3 C22 -1.7(2) . . . . ?
C23 C22 N3 C18 179.81(13) . . . . ?
C27 C22 N3 C18 -1.2(2) . . . . ?
C26 C27 N4 C19 177.85(13) . . . . ?
C22 C27 N4 C19 -1.77(19) . . . . ?
C20 C19 N4 C27 179.93(12) . . . . ?
C18 C19 N4 C27 -1.16(19) . . . . ?
C6 C1 O1 Zn1 8.5(2) . . . . ?
C2 C1 O1 Zn1 -171.65(11) . . . . ?
C29 C34 O2 Zn1 10.2(2) . . . . ?
C33 C34 O2 Zn1 -172.42(10) . . . . ?
C34 O2 Zn1 O1 -177.41(13) . . . . ?
C34 O2 Zn1 N2 -17.44(13) . . . . ?
C34 O2 Zn1 O1D 76.99(13) . . . . ?
C34 O2 Zn1 N1 -82.80(15) . . . . ?
C1 O1 Zn1 O2 150.80(14) . . . . ?
C1 O1 Zn1 N2 50.5(2) . . . . ?
C1 O1 Zn1 O1D -104.40(14) . . . . ?
C1 O1 Zn1 N1 -2.76(14) . . . . ?
C28 N2 Zn1 O2 16.27(11) . . . . ?
C21 N2 Zn1 O2 -166.76(9) . . . . ?
C28 N2 Zn1 O1 117.05(14) . . . . ?
C21 N2 Zn1 O1 -65.98(16) . . . . ?
C28 N2 Zn1 O1D -87.27(11) . . . . ?
C21 N2 Zn1 O1D 89.70(9) . . . . ?
C28 N2 Zn1 N1 171.83(12) . . . . ?
C21 N2 Zn1 N1 -11.20(9) . . . . ?
C7 N1 Zn1 O2 -99.19(14) . . . . ?
C16 N1 Zn1 O2 79.27(13) . . . . ?
C7 N1 Zn1 O1 -3.61(12) . . . . ?
C16 N1 Zn1 O1 174.85(10) . . . . ?
C7 N1 Zn1 N2 -167.09(13) . . . . ?
C16 N1 Zn1 N2 11.38(9) . . . . ?
C7 N1 Zn1 O1D 100.86(12) . . . . ?
C16 N1 Zn1 O1D -80.68(10) . . . . ?
O2 Zn1 O1D S1D 81.23(10) . . . . ?
O1 Zn1 O1D S1D -15.77(11) . . . . ?
N2 Zn1 O1D S1D 172.74(10) . . . . ?
N1 Zn1 O1D S1D -107.83(10) . . . . ?
Zn1 O1D S1D C1D -53.80(11) . . . . ?
Zn1 O1D S1D C2D 49.74(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.896
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.944
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 949796'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_awk671_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H50 N4 O5 S3 Zn'
_chemical_formula_weight         828.39

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   16.9962(6)
_cell_length_b                   13.2017(5)
_cell_length_c                   18.0315(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.076(2)
_cell_angle_gamma                90.00
_cell_volume                     4035.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6423
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      29.04

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1744
_exptl_absorpt_coefficient_mu    0.812
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_special_details           
; 
 It should be noted that the esd's of the cell dimensions are probably too low;
 they should be multiplied by a factor of 2 to 10
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_specimen_suppport 
'magnetic support whith 10 micron nylon fiber cryoloop'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'rotating anode X-ray tube'
_diffrn_source_type              'Bruker-Nonius FR 591'
_diffrn_source_power             50
_diffrn_source_current           70
_diffrn_source_size              '3 mm x 0.3 mm fine focus'
_diffrn_radiation_monochromator  'Multilayer Montel 200 mirrors'
_diffrn_detector_type            '4K CCD area detector APEX II'
_diffrn_measurement_device_type  'Kappa 4-axis goniometer bruker-nonius'
_diffrn_measurement_method       
;
 Fullsphere data collection, phi and omega scans
;
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            73442
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_sigmaI/netI    0.1166
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.20
_diffrn_reflns_theta_max         36.36
_reflns_number_total             18952
_reflns_number_gt                10473
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_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. One of the DMSO molecules is
 disordered over two positions with occupations ratio 77:23.
;

_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^)+(0.0525P)^2^+0.0000P] 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    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18952
_refine_ls_number_parameters     532
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.1324
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_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
C1 C 0.23838(11) 0.58178(15) 0.04069(11) 0.0166(4) Uani 1 1 d . . .
C2 C 0.27349(12) 0.68134(15) 0.03810(11) 0.0194(4) Uani 1 1 d . . .
C3 C 0.24420(13) 0.74787(16) -0.01566(12) 0.0229(4) Uani 1 1 d . . .
H3 H 0.2681 0.8127 -0.0181 0.027 Uiso 1 1 calc R . .
C4 C 0.18095(13) 0.72499(16) -0.06692(12) 0.0252(5) Uani 1 1 d . . .
H4 H 0.1636 0.7729 -0.1038 0.030 Uiso 1 1 calc R . .
C5 C 0.14438(13) 0.63276(16) -0.06327(12) 0.0224(4) Uani 1 1 d . . .
H5 H 0.1001 0.6178 -0.0967 0.027 Uiso 1 1 calc R . .
C6 C 0.17179(11) 0.55972(15) -0.01035(11) 0.0172(4) Uani 1 1 d . . .
C7 C 0.12647(11) 0.46840(15) -0.00845(11) 0.0165(4) Uani 1 1 d . . .
H7 H 0.0813 0.4638 -0.0425 0.020 Uiso 1 1 calc R . .
C8 C 0.08818(10) 0.30814(14) 0.03412(10) 0.0140(3) Uani 1 1 d . . .
C9 C 0.04103(11) 0.27845(15) -0.02686(11) 0.0164(4) Uani 1 1 d . . .
H9 H 0.0436 0.3136 -0.0726 0.020 Uiso 1 1 calc R . .
C10 C -0.01175(11) 0.19526(15) -0.02199(11) 0.0161(4) Uani 1 1 d . . .
C11 C -0.01530(11) 0.14359(15) 0.04798(11) 0.0152(3) Uani 1 1 d . . .
C12 C 0.03595(11) 0.17417(15) 0.10944(11) 0.0163(4) Uani 1 1 d . . .
H12 H 0.0339 0.1402 0.1557 0.020 Uiso 1 1 calc R . .
C13 C 0.08820(10) 0.25159(14) 0.10312(10) 0.0136(3) Uani 1 1 d . . .
C14 C -0.10641(11) 0.08839(15) -0.07380(11) 0.0182(4) Uani 1 1 d . . .
C15 C -0.15482(12) 0.05309(17) -0.13651(12) 0.0227(4) Uani 1 1 d . . .
H15 H -0.1513 0.0838 -0.1838 0.027 Uiso 1 1 calc R . .
C16 C -0.20614(12) -0.02481(17) -0.12823(13) 0.0248(5) Uani 1 1 d . . .
H16 H -0.2386 -0.0473 -0.1701 0.030 Uiso 1 1 calc R . .
C17 C -0.21215(12) -0.07314(16) -0.05848(13) 0.0231(4) Uani 1 1 d . . .
H17 H -0.2486 -0.1270 -0.0541 0.028 Uiso 1 1 calc R . .
C18 C -0.16577(11) -0.04262(15) 0.00237(12) 0.0203(4) Uani 1 1 d . . .
H18 H -0.1698 -0.0755 0.0488 0.024 Uiso 1 1 calc R . .
C19 C -0.11127(11) 0.03862(15) -0.00371(11) 0.0175(4) Uani 1 1 d . . .
C20 C 0.15535(10) 0.23668(14) 0.22242(10) 0.0144(3) Uani 1 1 d . . .
H20 H 0.1225 0.1798 0.2294 0.017 Uiso 1 1 calc R . .
C21 C 0.21049(10) 0.26356(14) 0.28288(10) 0.0136(3) Uani 1 1 d . . .
C22 C 0.21155(11) 0.19875(15) 0.34572(11) 0.0162(4) Uani 1 1 d . . .
H22 H 0.1778 0.1413 0.3448 0.019 Uiso 1 1 calc R . .
C23 C 0.26055(12) 0.21789(16) 0.40770(11) 0.0190(4) Uani 1 1 d . . .
H23 H 0.2620 0.1735 0.4493 0.023 Uiso 1 1 calc R . .
C24 C 0.30880(11) 0.30475(15) 0.40858(11) 0.0177(4) Uani 1 1 d . . .
H24 H 0.3429 0.3171 0.4517 0.021 Uiso 1 1 calc R . .
C25 C 0.30948(11) 0.37280(14) 0.35067(10) 0.0150(4) Uani 1 1 d . . .
C26 C 0.25977(11) 0.35281(15) 0.28414(10) 0.0146(3) Uani 1 1 d . . .
C27 C 0.35891(12) 0.47103(16) 0.35698(11) 0.0192(4) Uani 1 1 d . . .
C28 C 0.40835(13) 0.47728(18) 0.43150(12) 0.0264(5) Uani 1 1 d . . .
H28A H 0.4368 0.5419 0.4346 0.040 Uiso 1 1 calc R . .
H28B H 0.4463 0.4213 0.4351 0.040 Uiso 1 1 calc R . .
H28C H 0.3735 0.4727 0.4724 0.040 Uiso 1 1 calc R . .
C29 C 0.30310(13) 0.56242(16) 0.35225(12) 0.0245(4) Uani 1 1 d . . .
H29A H 0.2717 0.5613 0.3045 0.037 Uiso 1 1 calc R . .
H29B H 0.3340 0.6251 0.3563 0.037 Uiso 1 1 calc R . .
H29C H 0.2679 0.5593 0.3929 0.037 Uiso 1 1 calc R . .
C30 C 0.41729(12) 0.47709(17) 0.29515(12) 0.0241(4) Uani 1 1 d . . .
H30A H 0.3879 0.4759 0.2464 0.036 Uiso 1 1 calc R . .
H30B H 0.4533 0.4191 0.2994 0.036 Uiso 1 1 calc R . .
H30C H 0.4477 0.5401 0.3005 0.036 Uiso 1 1 calc R . .
C31 C 0.33933(13) 0.71179(16) 0.09654(13) 0.0242(4) Uani 1 1 d . . .
C32 C 0.30808(15) 0.70634(19) 0.17434(13) 0.0313(5) Uani 1 1 d . . .
H32A H 0.2604 0.7478 0.1755 0.047 Uiso 1 1 calc R . .
H32B H 0.3484 0.7318 0.2112 0.047 Uiso 1 1 calc R . .
H32C H 0.2955 0.6359 0.1859 0.047 Uiso 1 1 calc R . .
C33 C 0.41153(13) 0.64188(19) 0.09391(15) 0.0323(5) Uani 1 1 d . . .
H33A H 0.3962 0.5721 0.1046 0.049 Uiso 1 1 calc R . .
H33B H 0.4528 0.6641 0.1311 0.049 Uiso 1 1 calc R . .
H33C H 0.4316 0.6449 0.0443 0.049 Uiso 1 1 calc R . .
C34 C 0.36817(15) 0.82068(18) 0.08507(15) 0.0348(6) Uani 1 1 d . . .
H34A H 0.3908 0.8258 0.0367 0.052 Uiso 1 1 calc R . .
H34B H 0.4085 0.8380 0.1246 0.052 Uiso 1 1 calc R . .
H34C H 0.3237 0.8676 0.0866 0.052 Uiso 1 1 calc R . .
C35 C 0.45992(12) 0.25084(19) 0.06643(13) 0.0277(5) Uani 1 1 d . . .
H35A H 0.4441 0.1799 0.0596 0.042 Uiso 1 1 calc R . .
H35B H 0.5152 0.2540 0.0858 0.042 Uiso 1 1 calc R . .
H35C H 0.4538 0.2861 0.0186 0.042 Uiso 1 1 calc R . .
C36 C 0.41650(13) 0.22229(17) 0.20540(13) 0.0260(5) Uani 1 1 d . . .
H36A H 0.3823 0.2390 0.2452 0.039 Uiso 1 1 calc R . .
H36B H 0.4718 0.2263 0.2246 0.039 Uiso 1 1 calc R . .
H36C H 0.4048 0.1535 0.1875 0.039 Uiso 1 1 calc R . .
N1 N 0.14099(9) 0.39094(12) 0.03526(9) 0.0139(3) Uani 1 1 d . . .
N2 N -0.05674(9) 0.16674(13) -0.08260(9) 0.0183(3) Uani 1 1 d . . .
N3 N -0.06515(9) 0.06624(13) 0.05636(9) 0.0172(3) Uani 1 1 d . . .
N4 N 0.14607(9) 0.28309(12) 0.15862(9) 0.0133(3) Uani 1 1 d . . .
O1 O 0.26702(8) 0.51679(11) 0.08939(8) 0.0213(3) Uani 1 1 d . . .
O2 O 0.25958(8) 0.41477(11) 0.22834(7) 0.0184(3) Uani 1 1 d . . .
O3 O 0.31527(8) 0.28760(11) 0.09803(8) 0.0194(3) Uani 1 1 d . . .
S1 S 0.39921(3) 0.30998(4) 0.13064(3) 0.01667(10) Uani 1 1 d . . .
Zn1 Zn 0.226890(12) 0.386910(17) 0.122682(12) 0.01314(5) Uani 1 1 d . . .
C1X C 0.04905(16) 0.4417(2) 0.27231(14) 0.0370(6) Uani 1 1 d . . .
H1X1 H 0.0412 0.4840 0.3158 0.056 Uiso 1 1 calc R . .
H1X2 H 0.1036 0.4171 0.2748 0.056 Uiso 1 1 calc R . .
H1X3 H 0.0129 0.3839 0.2716 0.056 Uiso 1 1 calc R . .
C2X C 0.10336(16) 0.6094(2) 0.20900(18) 0.0456(7) Uani 1 1 d . . .
H2X1 H 0.0974 0.6625 0.1710 0.068 Uiso 1 1 calc R . .
H2X2 H 0.1559 0.5789 0.2082 0.068 Uiso 1 1 calc R . .
H2X3 H 0.0971 0.6390 0.2581 0.068 Uiso 1 1 calc R . .
O1X O -0.04782(9) 0.56617(14) 0.19618(9) 0.0327(4) Uani 1 1 d . . .
S1X S 0.03003(3) 0.51445(5) 0.19013(3) 0.02799(13) Uani 1 1 d . . .
C1Y C 0.7092(2) 0.4319(5) 0.1921(3) 0.0371(13) Uani 0.765(10) 1 d PGDU A 1
H1Y1 H 0.7253 0.4005 0.2401 0.056 Uiso 0.765(10) 1 calc PR A 1
H1Y2 H 0.7377 0.4959 0.1874 0.056 Uiso 0.765(10) 1 calc PR A 1
H1Y3 H 0.7216 0.3861 0.1518 0.056 Uiso 0.765(10) 1 calc PR A 1
C2Y C 0.5990(2) 0.4993(3) 0.0931(3) 0.0456(13) Uani 0.765(10) 1 d PDU A 1
H2Y1 H 0.6241 0.4502 0.0615 0.068 Uiso 0.765(10) 1 calc PR A 1
H2Y2 H 0.6255 0.5650 0.0902 0.068 Uiso 0.765(10) 1 calc PR A 1
H2Y3 H 0.5432 0.5066 0.0759 0.068 Uiso 0.765(10) 1 calc PR A 1
O1Y O 0.5673(3) 0.3549(3) 0.1868(4) 0.0350(12) Uani 0.765(10) 1 d PDU A 1
S1Y S 0.60648(13) 0.45574(17) 0.18700(16) 0.0290(4) Uani 0.765(10) 1 d PDU A 1
C1Y' C 0.7128(5) 0.4125(12) 0.1759(8) 0.021(3) Uani 0.235(10) 1 d PDU A 2
H1Y4 H 0.7384 0.3576 0.2052 0.032 Uiso 0.235(10) 1 calc PR A 2
H1Y5 H 0.7453 0.4738 0.1811 0.032 Uiso 0.235(10) 1 calc PR A 2
H1Y6 H 0.7069 0.3926 0.1234 0.032 Uiso 0.235(10) 1 calc PR A 2
C2Y' C 0.5870(7) 0.5235(8) 0.1363(10) 0.045(4) Uani 0.235(10) 1 d PDU A 2
H2Y4 H 0.5790 0.4871 0.0890 0.068 Uiso 0.235(10) 1 calc PR A 2
H2Y5 H 0.6272 0.5760 0.1320 0.068 Uiso 0.235(10) 1 calc PR A 2
H2Y6 H 0.5373 0.5551 0.1483 0.068 Uiso 0.235(10) 1 calc PR A 2
O1Y' O 0.5716(9) 0.3428(9) 0.1951(11) 0.030(4) Uani 0.235(10) 1 d PDU A 2
S1Y' S 0.6188(4) 0.4369(6) 0.2082(5) 0.0293(11) Uani 0.235(10) 1 d PDU A 2

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
C1 0.0205(9) 0.0148(9) 0.0152(9) 0.0020(7) 0.0051(7) -0.0019(7)
C2 0.0232(10) 0.0154(9) 0.0204(10) 0.0005(7) 0.0073(8) -0.0024(7)
C3 0.0306(11) 0.0139(10) 0.0250(11) 0.0028(8) 0.0082(9) -0.0028(8)
C4 0.0345(12) 0.0174(10) 0.0239(11) 0.0082(8) 0.0039(9) 0.0039(8)
C5 0.0257(10) 0.0200(11) 0.0211(10) 0.0051(8) -0.0011(8) 0.0015(8)
C6 0.0209(9) 0.0141(9) 0.0169(9) 0.0025(7) 0.0030(7) -0.0002(7)
C7 0.0183(9) 0.0170(9) 0.0142(9) 0.0011(7) 0.0015(7) 0.0011(7)
C8 0.0136(8) 0.0149(9) 0.0135(8) 0.0006(7) 0.0005(6) 0.0001(6)
C9 0.0178(9) 0.0173(9) 0.0137(9) 0.0017(7) -0.0013(7) -0.0014(7)
C10 0.0152(8) 0.0170(9) 0.0160(9) -0.0018(7) 0.0000(7) -0.0002(7)
C11 0.0145(8) 0.0157(9) 0.0152(9) -0.0007(7) -0.0003(7) -0.0015(6)
C12 0.0160(8) 0.0187(10) 0.0140(9) 0.0010(7) 0.0000(7) -0.0034(7)
C13 0.0131(8) 0.0135(9) 0.0140(8) 0.0005(7) 0.0008(6) -0.0014(6)
C14 0.0150(9) 0.0189(10) 0.0201(10) -0.0029(7) -0.0024(7) -0.0015(7)
C15 0.0221(10) 0.0241(11) 0.0211(10) -0.0036(8) -0.0047(8) -0.0026(8)
C16 0.0220(10) 0.0252(11) 0.0263(11) -0.0086(9) -0.0052(8) -0.0024(8)
C17 0.0182(9) 0.0203(10) 0.0311(12) -0.0083(9) 0.0026(8) -0.0037(8)
C18 0.0165(9) 0.0179(10) 0.0267(11) -0.0035(8) 0.0038(8) -0.0030(7)
C19 0.0149(8) 0.0175(9) 0.0202(10) -0.0048(7) 0.0013(7) -0.0004(7)
C20 0.0140(8) 0.0138(9) 0.0156(9) -0.0005(7) 0.0019(6) -0.0021(6)
C21 0.0127(8) 0.0143(9) 0.0137(8) -0.0003(7) 0.0010(6) -0.0010(6)
C22 0.0169(9) 0.0155(9) 0.0164(9) 0.0007(7) 0.0011(7) -0.0017(7)
C23 0.0210(9) 0.0213(10) 0.0145(9) 0.0043(7) -0.0002(7) -0.0008(7)
C24 0.0166(9) 0.0215(10) 0.0147(9) -0.0011(7) -0.0008(7) -0.0009(7)
C25 0.0160(8) 0.0157(9) 0.0134(8) -0.0030(7) 0.0022(6) -0.0014(6)
C26 0.0156(8) 0.0148(9) 0.0136(8) -0.0013(7) 0.0025(7) -0.0005(6)
C27 0.0229(10) 0.0222(10) 0.0122(9) -0.0022(7) 0.0000(7) -0.0065(8)
C28 0.0316(12) 0.0267(12) 0.0201(10) -0.0029(9) -0.0037(9) -0.0117(9)
C29 0.0347(12) 0.0183(11) 0.0207(10) -0.0039(8) 0.0023(9) -0.0050(8)
C30 0.0227(10) 0.0283(12) 0.0217(11) -0.0033(9) 0.0035(8) -0.0106(8)
C31 0.0266(11) 0.0190(10) 0.0272(11) 0.0006(8) 0.0022(8) -0.0106(8)
C32 0.0387(13) 0.0307(13) 0.0240(11) -0.0021(9) -0.0015(10) -0.0122(10)
C33 0.0260(12) 0.0295(13) 0.0415(15) 0.0042(11) 0.0025(10) -0.0080(9)
C34 0.0393(14) 0.0227(12) 0.0423(15) 0.0019(10) 0.0018(11) -0.0144(10)
C35 0.0181(10) 0.0397(14) 0.0256(11) -0.0084(10) 0.0037(8) 0.0004(9)
C36 0.0243(11) 0.0247(11) 0.0288(12) 0.0058(9) 0.0010(9) 0.0056(8)
N1 0.0143(7) 0.0137(7) 0.0138(7) 0.0003(6) 0.0009(5) -0.0012(6)
N2 0.0182(8) 0.0189(9) 0.0171(8) -0.0001(6) -0.0027(6) -0.0024(6)
N3 0.0150(7) 0.0169(8) 0.0195(8) -0.0017(6) -0.0004(6) -0.0029(6)
N4 0.0129(7) 0.0147(8) 0.0120(7) -0.0002(6) -0.0005(5) -0.0021(5)
O1 0.0244(7) 0.0173(7) 0.0213(7) 0.0062(6) -0.0044(6) -0.0060(6)
O2 0.0249(7) 0.0173(7) 0.0128(6) 0.0016(5) -0.0009(5) -0.0071(5)
O3 0.0147(6) 0.0193(7) 0.0236(8) -0.0045(6) -0.0020(5) -0.0009(5)
S1 0.0152(2) 0.0158(2) 0.0187(2) -0.00197(18) -0.00099(17) -0.00081(17)
Zn1 0.01432(10) 0.01285(10) 0.01211(10) 0.00130(8) 0.00000(7) -0.00213(8)
C1X 0.0450(15) 0.0394(15) 0.0266(13) -0.0029(11) 0.0012(11) 0.0211(12)
C2X 0.0305(13) 0.0512(18) 0.0542(19) 0.0056(15) -0.0031(12) -0.0002(12)
O1X 0.0240(8) 0.0426(11) 0.0307(9) -0.0009(8) -0.0021(7) 0.0132(7)
S1X 0.0238(3) 0.0410(4) 0.0188(3) -0.0053(2) -0.0006(2) 0.0111(2)
C1Y 0.0292(19) 0.041(3) 0.040(3) 0.006(2) -0.0072(15) -0.0088(15)
C2Y 0.039(2) 0.048(2) 0.048(3) 0.0131(19) -0.0124(17) -0.0009(16)
O1Y 0.0224(17) 0.0375(19) 0.044(2) 0.0023(16) -0.0076(14) -0.0084(14)
S1Y 0.0262(6) 0.0294(7) 0.0318(9) -0.0098(6) 0.0050(6) -0.0002(5)
C1Y' 0.016(4) 0.027(5) 0.022(5) 0.000(4) 0.004(3) -0.001(3)
C2Y' 0.042(5) 0.041(5) 0.052(6) 0.006(4) -0.004(4) 0.003(4)
O1Y' 0.026(5) 0.031(5) 0.033(5) 0.005(4) -0.001(4) -0.003(3)
S1Y' 0.0206(17) 0.035(2) 0.032(2) -0.0055(18) 0.0011(16) 0.0018(13)

_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
C1 O1 1.297(2) . ?
C1 C6 1.437(3) . ?
C1 C2 1.446(3) . ?
C2 C3 1.375(3) . ?
C2 C31 1.535(3) . ?
C3 C4 1.400(3) . ?
C4 C5 1.371(3) . ?
C5 C6 1.412(3) . ?
C6 C7 1.432(3) . ?
C7 N1 1.304(2) . ?
C8 C9 1.371(3) . ?
C8 N1 1.414(2) . ?
C8 C13 1.451(3) . ?
C9 C10 1.425(3) . ?
C10 N2 1.342(2) . ?
C10 C11 1.439(3) . ?
C11 N3 1.342(2) . ?
C11 C12 1.419(3) . ?
C12 C13 1.364(3) . ?
C13 N4 1.415(2) . ?
C14 N2 1.352(3) . ?
C14 C15 1.428(3) . ?
C14 C19 1.432(3) . ?
C15 C16 1.364(3) . ?
C16 C17 1.420(3) . ?
C17 C18 1.365(3) . ?
C18 C19 1.426(3) . ?
C19 N3 1.342(3) . ?
C20 N4 1.303(2) . ?
C20 C21 1.431(3) . ?
C21 C22 1.419(3) . ?
C21 C26 1.445(3) . ?
C22 C23 1.369(3) . ?
C23 C24 1.409(3) . ?
C24 C25 1.378(3) . ?
C25 C26 1.442(3) . ?
C25 C27 1.545(3) . ?
C26 O2 1.297(2) . ?
C27 C29 1.533(3) . ?
C27 C28 1.536(3) . ?
C27 C30 1.546(3) . ?
C31 C32 1.537(3) . ?
C31 C34 1.538(3) . ?
C31 C33 1.539(3) . ?
C35 S1 1.785(2) . ?
C36 S1 1.785(2) . ?
N1 Zn1 2.0717(16) . ?
N4 Zn1 2.0765(15) . ?
O1 Zn1 1.9554(14) . ?
O2 Zn1 1.9807(14) . ?
O3 S1 1.5328(14) . ?
O3 Zn1 2.0658(14) . ?
C1X S1X 1.776(3) . ?
C2X S1X 1.783(3) . ?
O1X S1X 1.4997(16) . ?
C1Y S1Y 1.770(3) . ?
C2Y S1Y 1.785(4) . ?
O1Y S1Y 1.489(3) . ?
C1Y' S1Y' 1.769(5) . ?
C2Y' S1Y' 1.785(6) . ?
O1Y' S1Y' 1.488(5) . ?

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
O1 C1 C6 122.68(17) . . ?
O1 C1 C2 119.16(18) . . ?
C6 C1 C2 118.15(18) . . ?
C3 C2 C1 118.30(19) . . ?
C3 C2 C31 121.76(19) . . ?
C1 C2 C31 119.89(18) . . ?
C2 C3 C4 123.4(2) . . ?
C5 C4 C3 119.3(2) . . ?
C4 C5 C6 120.7(2) . . ?
C5 C6 C7 116.02(18) . . ?
C5 C6 C1 120.09(18) . . ?
C7 C6 C1 123.76(17) . . ?
N1 C7 C6 126.55(18) . . ?
C9 C8 N1 124.55(17) . . ?
C9 C8 C13 120.34(17) . . ?
N1 C8 C13 115.08(16) . . ?
C8 C9 C10 120.37(18) . . ?
N2 C10 C9 119.39(18) . . ?
N2 C10 C11 121.59(17) . . ?
C9 C10 C11 119.03(17) . . ?
N3 C11 C12 119.07(17) . . ?
N3 C11 C10 121.70(17) . . ?
C12 C11 C10 119.23(17) . . ?
C13 C12 C11 121.01(18) . . ?
C12 C13 N4 125.81(17) . . ?
C12 C13 C8 119.78(17) . . ?
N4 C13 C8 114.40(16) . . ?
N2 C14 C15 119.09(19) . . ?
N2 C14 C19 122.04(18) . . ?
C15 C14 C19 118.86(18) . . ?
C16 C15 C14 119.8(2) . . ?
C15 C16 C17 121.5(2) . . ?
C18 C17 C16 120.3(2) . . ?
C17 C18 C19 120.1(2) . . ?
N3 C19 C18 119.18(19) . . ?
N3 C19 C14 121.38(18) . . ?
C18 C19 C14 119.43(18) . . ?
N4 C20 C21 125.99(17) . . ?
C22 C21 C20 115.43(17) . . ?
C22 C21 C26 120.31(17) . . ?
C20 C21 C26 124.18(17) . . ?
C23 C22 C21 120.87(18) . . ?
C22 C23 C24 118.63(18) . . ?
C25 C24 C23 123.93(18) . . ?
C24 C25 C26 118.37(17) . . ?
C24 C25 C27 121.68(17) . . ?
C26 C25 C27 119.89(17) . . ?
O2 C26 C25 119.95(17) . . ?
O2 C26 C21 122.20(17) . . ?
C25 C26 C21 117.85(17) . . ?
C29 C27 C28 107.71(17) . . ?
C29 C27 C25 108.98(16) . . ?
C28 C27 C25 111.74(17) . . ?
C29 C27 C30 110.20(17) . . ?
C28 C27 C30 106.79(17) . . ?
C25 C27 C30 111.34(16) . . ?
C2 C31 C32 109.39(17) . . ?
C2 C31 C34 112.11(19) . . ?
C32 C31 C34 107.51(19) . . ?
C2 C31 C33 111.45(19) . . ?
C32 C31 C33 109.2(2) . . ?
C34 C31 C33 107.09(18) . . ?
C7 N1 C8 120.33(16) . . ?
C7 N1 Zn1 124.95(13) . . ?
C8 N1 Zn1 113.81(12) . . ?
C10 N2 C14 116.33(17) . . ?
C19 N3 C11 116.94(17) . . ?
C20 N4 C13 121.37(16) . . ?
C20 N4 Zn1 123.01(13) . . ?
C13 N4 Zn1 114.54(12) . . ?
C1 O1 Zn1 131.71(13) . . ?
C26 O2 Zn1 127.90(13) . . ?
S1 O3 Zn1 117.80(8) . . ?
O3 S1 C35 103.43(9) . . ?
O3 S1 C36 105.27(10) . . ?
C35 S1 C36 97.73(11) . . ?
O1 Zn1 O2 93.00(6) . . ?
O1 Zn1 O3 102.45(6) . . ?
O2 Zn1 O3 99.57(6) . . ?
O1 Zn1 N1 89.21(6) . . ?
O2 Zn1 N1 149.48(6) . . ?
O3 Zn1 N1 109.66(6) . . ?
O1 Zn1 N4 158.04(6) . . ?
O2 Zn1 N4 88.22(6) . . ?
O3 Zn1 N4 98.95(6) . . ?
N1 Zn1 N4 78.95(6) . . ?
O1X S1X C1X 107.15(11) . . ?
O1X S1X C2X 105.92(12) . . ?
C1X S1X C2X 97.91(14) . . ?
O1Y S1Y C1Y 106.3(2) . . ?
O1Y S1Y C2Y 106.5(3) . . ?
C1Y S1Y C2Y 96.3(2) . . ?
O1Y' S1Y' C1Y' 106.6(6) . . ?
O1Y' S1Y' C2Y' 106.7(5) . . ?
C1Y' S1Y' C2Y' 96.4(4) . . ?

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
O1 C1 C2 C3 177.65(18) . . . . ?
C6 C1 C2 C3 -3.5(3) . . . . ?
O1 C1 C2 C31 -4.9(3) . . . . ?
C6 C1 C2 C31 173.95(18) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C31 C2 C3 C4 -175.9(2) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C4 C5 C6 C7 176.42(19) . . . . ?
C4 C5 C6 C1 0.3(3) . . . . ?
O1 C1 C6 C5 -178.56(19) . . . . ?
C2 C1 C6 C5 2.6(3) . . . . ?
O1 C1 C6 C7 5.7(3) . . . . ?
C2 C1 C6 C7 -173.13(18) . . . . ?
C5 C6 C7 N1 179.53(19) . . . . ?
C1 C6 C7 N1 -4.5(3) . . . . ?
N1 C8 C9 C10 -178.51(17) . . . . ?
C13 C8 C9 C10 3.6(3) . . . . ?
C8 C9 C10 N2 -179.25(18) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
N2 C10 C11 N3 -1.7(3) . . . . ?
C9 C10 C11 N3 178.45(17) . . . . ?
N2 C10 C11 C12 177.36(18) . . . . ?
C9 C10 C11 C12 -2.5(3) . . . . ?
N3 C11 C12 C13 179.19(18) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C12 C13 N4 -174.69(18) . . . . ?
C11 C12 C13 C8 4.0(3) . . . . ?
C9 C8 C13 C12 -6.0(3) . . . . ?
N1 C8 C13 C12 175.93(16) . . . . ?
C9 C8 C13 N4 172.92(17) . . . . ?
N1 C8 C13 N4 -5.2(2) . . . . ?
N2 C14 C15 C16 -178.94(19) . . . . ?
C19 C14 C15 C16 1.9(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 N3 -178.75(19) . . . . ?
C17 C18 C19 C14 0.7(3) . . . . ?
N2 C14 C19 N3 -1.5(3) . . . . ?
C15 C14 C19 N3 177.57(18) . . . . ?
N2 C14 C19 C18 179.00(18) . . . . ?
C15 C14 C19 C18 -1.9(3) . . . . ?
N4 C20 C21 C22 -177.62(18) . . . . ?
N4 C20 C21 C26 5.7(3) . . . . ?
C20 C21 C22 C23 -178.54(18) . . . . ?
C26 C21 C22 C23 -1.8(3) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C24 C25 C26 -2.0(3) . . . . ?
C23 C24 C25 C27 175.28(18) . . . . ?
C24 C25 C26 O2 -179.33(17) . . . . ?
C27 C25 C26 O2 3.4(3) . . . . ?
C24 C25 C26 C21 1.5(3) . . . . ?
C27 C25 C26 C21 -175.74(16) . . . . ?
C22 C21 C26 O2 -178.88(17) . . . . ?
C20 C21 C26 O2 -2.4(3) . . . . ?
C22 C21 C26 C25 0.2(3) . . . . ?
C20 C21 C26 C25 176.72(17) . . . . ?
C24 C25 C27 C29 -115.4(2) . . . . ?
C26 C25 C27 C29 61.8(2) . . . . ?
C24 C25 C27 C28 3.5(3) . . . . ?
C26 C25 C27 C28 -179.33(17) . . . . ?
C24 C25 C27 C30 122.8(2) . . . . ?
C26 C25 C27 C30 -60.0(2) . . . . ?
C3 C2 C31 C32 117.3(2) . . . . ?
C1 C2 C31 C32 -60.1(2) . . . . ?
C3 C2 C31 C34 -1.9(3) . . . . ?
C1 C2 C31 C34 -179.25(19) . . . . ?
C3 C2 C31 C33 -121.9(2) . . . . ?
C1 C2 C31 C33 60.7(2) . . . . ?
C6 C7 N1 C8 176.06(18) . . . . ?
C6 C7 N1 Zn1 7.7(3) . . . . ?
C9 C8 N1 C7 29.0(3) . . . . ?
C13 C8 N1 C7 -152.96(17) . . . . ?
C9 C8 N1 Zn1 -161.39(15) . . . . ?
C13 C8 N1 Zn1 16.64(19) . . . . ?
C9 C10 N2 C14 -178.94(17) . . . . ?
C11 C10 N2 C14 1.2(3) . . . . ?
C15 C14 N2 C10 -178.80(18) . . . . ?
C19 C14 N2 C10 0.3(3) . . . . ?
C18 C19 N3 C11 -179.48(17) . . . . ?
C14 C19 N3 C11 1.1(3) . . . . ?
C12 C11 N3 C19 -178.61(18) . . . . ?
C10 C11 N3 C19 0.5(3) . . . . ?
C21 C20 N4 C13 -178.40(17) . . . . ?
C21 C20 N4 Zn1 14.2(3) . . . . ?
C12 C13 N4 C20 1.7(3) . . . . ?
C8 C13 N4 C20 -177.14(17) . . . . ?
C12 C13 N4 Zn1 170.08(15) . . . . ?
C8 C13 N4 Zn1 -8.7(2) . . . . ?
C6 C1 O1 Zn1 -11.2(3) . . . . ?
C2 C1 O1 Zn1 167.62(13) . . . . ?
C25 C26 O2 Zn1 158.34(13) . . . . ?
C21 C26 O2 Zn1 -22.6(3) . . . . ?
Zn1 O3 S1 C35 -153.76(11) . . . . ?
Zn1 O3 S1 C36 104.20(11) . . . . ?
C1 O1 Zn1 O2 -138.63(18) . . . . ?
C1 O1 Zn1 O3 120.88(18) . . . . ?
C1 O1 Zn1 N1 10.91(18) . . . . ?
C1 O1 Zn1 N4 -45.9(3) . . . . ?
C26 O2 Zn1 O1 -170.70(16) . . . . ?
C26 O2 Zn1 O3 -67.53(16) . . . . ?
C26 O2 Zn1 N1 95.76(19) . . . . ?
C26 O2 Zn1 N4 31.24(16) . . . . ?
S1 O3 Zn1 O1 55.66(10) . . . . ?
S1 O3 Zn1 O2 -39.60(10) . . . . ?
S1 O3 Zn1 N1 149.32(9) . . . . ?
S1 O3 Zn1 N4 -129.29(9) . . . . ?
C7 N1 Zn1 O1 -8.65(15) . . . . ?
C8 N1 Zn1 O1 -177.69(13) . . . . ?
C7 N1 Zn1 O2 85.92(18) . . . . ?
C8 N1 Zn1 O2 -83.12(17) . . . . ?
C7 N1 Zn1 O3 -111.60(15) . . . . ?
C8 N1 Zn1 O3 79.36(13) . . . . ?
C7 N1 Zn1 N4 152.75(16) . . . . ?
C8 N1 Zn1 N4 -16.29(12) . . . . ?
C20 N4 Zn1 O1 -119.67(19) . . . . ?
C13 N4 Zn1 O1 72.1(2) . . . . ?
C20 N4 Zn1 O2 -26.06(15) . . . . ?
C13 N4 Zn1 O2 165.72(13) . . . . ?
C20 N4 Zn1 O3 73.35(15) . . . . ?
C13 N4 Zn1 O3 -94.87(13) . . . . ?
C20 N4 Zn1 N1 -178.21(16) . . . . ?
C13 N4 Zn1 N1 13.57(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        36.36
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.107
_database_code_depnum_ccdc_archive 'CCDC 949797'