#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:49:39 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318528.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_4318528
loop_
_publ_author_name
'Magdalena M. Makowska-Grzyska'
'Peter C. Jeppson'
'Russell A. Allred'
'Atta M. Arif'
'Lisa M. Berreau'
_publ_section_title
;
 Modeling Substrate- and Inhibitor-Bound Forms of Liver Alcohol
 Dehydrogenase: Chemistry of Mononuclear Nitrogen/Sulfur-Ligated Zinc
 Alcohol, Formamide, and Sulfoxide Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4872
_journal_page_last               4887
_journal_paper_doi               10.1021/ic0255609
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C16 H29 Cl2 N3 O9 S3 Zn'
_chemical_formula_weight         639.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-02-23T14:57:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.5221(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.0576(6)
_cell_length_b                   11.8345(2)
_cell_length_c                   23.7508(7)
_cell_measurement_reflns_used    37974
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.02
_cell_volume                     5185.5(2)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      200.0(10)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_av_unetI/netI     0.0891
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            20751
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         3.46
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.445
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.7323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2640
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.746
_refine_diff_density_min         -1.283
_refine_diff_density_rms         0.09
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0818P)²+7.7874P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.1952
_reflns_number_gt                6228
_reflns_number_total             11855
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255609_s2_6.cif
_cod_data_source_block           usu036
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4318528
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.18455(4) 0.24135(5) -0.10969(3) 0.04590(19) Uani 1 1 d . . .
Zn2 Zn 0.57981(4) 0.19607(6) 0.79640(3) 0.0544(2) Uani 1 1 d . . .
Cl1 Cl 0.31874(11) 0.32303(13) 0.17016(8) 0.0742(5) Uani 1 1 d . . .
Cl2 Cl 0.59116(11) 0.19907(16) 0.06488(10) 0.0804(5) Uani 1 1 d . . .
Cl1A Cl 0.52410(8) 0.75958(13) 0.59862(7) 0.0564(4) Uani 1 1 d . . .
Cl2A Cl 0.36854(8) 0.21838(11) 0.71637(7) 0.0518(4) Uani 1 1 d . . .
S1 S 0.31319(10) 0.21808(16) -0.10639(9) 0.0727(5) Uani 1 1 d . . .
S2 S 0.12135(8) 0.32787(11) -0.20129(6) 0.0469(3) Uani 1 1 d . . .
S3 S 0.16927(11) 0.50473(13) -0.08676(8) 0.0743(6) Uani 1 1 d . . .
S1A S 0.52702(11) 0.06821(16) 0.85758(8) 0.0756(5) Uani 1 1 d . . .
S2A S 0.71073(11) 0.18895(18) 0.84298(9) 0.0863(7) Uani 1 1 d . . .
S3A S 0.56796(15) 0.33574(18) 0.90217(9) 0.0903(7) Uani 1 1 d . . .
O1 O 0.2030(3) 0.3911(3) -0.06493(18) 0.0644(12) Uani 1 1 d . . .
O2 O 0.3564(6) 0.3294(6) 0.2293(3) 0.114(3) Uani 0.823(8) 1 d P A 1
O3 O 0.2610(6) 0.2404(9) 0.1655(4) 0.079(3) Uani 0.823(8) 1 d P A 1
O4 O 0.3676(5) 0.2807(6) 0.1366(5) 0.119(4) Uani 0.823(8) 1 d P A 1
O5 O 0.2855(9) 0.4224(9) 0.1425(7) 0.107(4) Uani 0.823(8) 1 d P A 1
O6 O 0.6524(4) 0.1455(7) 0.0522(4) 0.141(3) Uani 1 1 d . A 1
O7 O 0.5277(6) 0.1441(14) 0.0360(7) 0.221(7) Uani 0.823(8) 1 d P A 1
O8 O 0.5969(7) 0.1994(11) 0.1216(4) 0.160(4) Uani 0.823(8) 1 d P A 1
O9 O 0.5883(6) 0.3056(6) 0.0373(4) 0.114(3) Uani 0.823(8) 1 d P A 1
O1A O 0.5680(3) 0.3403(4) 0.83845(19) 0.0788(14) Uani 1 1 d . . .
O2A O 0.5100(4) 0.6800(10) 0.5548(4) 0.130(4) Uani 0.823(8) 1 d P A 1
O3A O 0.4621(4) 0.7984(9) 0.6135(5) 0.113(3) Uani 0.823(8) 1 d P A 1
O4A O 0.5546(9) 0.6762(11) 0.6419(7) 0.241(8) Uani 0.823(8) 1 d P A 1
O5A O 0.5800(5) 0.8367(8) 0.6106(4) 0.125(4) Uani 0.823(8) 1 d P A 1
O6A O 0.3832(3) 0.2358(4) 0.66045(19) 0.0651(12) Uani 1 1 d . A 1
O7A O 0.3691(6) 0.3232(6) 0.7461(3) 0.089(2) Uani 0.823(8) 1 d P A 1
O8A O 0.2975(4) 0.1665(8) 0.7087(3) 0.077(2) Uani 0.823(8) 1 d P A 1
O9A O 0.4225(5) 0.1449(7) 0.7500(4) 0.087(3) Uani 0.823(8) 1 d P A 1
O2' O 0.3129(15) 0.383(2) 0.2301(12) 0.064(8) Uiso 0.177(8) 1 d P A 2
O3' O 0.281(2) 0.229(4) 0.1585(19) 0.045(9) Uiso 0.177(8) 1 d P A 2
O4' O 0.3922(17) 0.322(3) 0.1859(16) 0.076(9) Uiso 0.177(8) 1 d P A 2
O5' O 0.308(4) 0.438(7) 0.153(4) 0.11(3) Uiso 0.177(8) 1 d P A 2
O7' O 0.570(4) 0.085(6) 0.063(3) 0.19(3) Uiso 0.177(8) 1 d P A 2
O8' O 0.617(3) 0.287(5) 0.119(2) 0.148(19) Uiso 0.177(8) 1 d P A 2
O9' O 0.535(3) 0.238(5) 0.023(2) 0.126(15) Uiso 0.177(8) 1 d P A 2
O2A' O 0.5048(17) 0.764(3) 0.5357(14) 0.074(9) Uiso 0.177(8) 1 d P A 2
O3A' O 0.500(2) 0.852(4) 0.5532(19) 0.122(14) Uiso 0.177(8) 1 d P A 2
O4A' O 0.488(2) 0.739(3) 0.6363(16) 0.083(11) Uiso 0.177(8) 1 d P A 2
O5A' O 0.5929(19) 0.755(3) 0.6196(15) 0.082(10) Uiso 0.177(8) 1 d P A 2
O7A' O 0.3353(18) 0.316(3) 0.7292(16) 0.067(11) Uiso 0.177(8) 1 d P A 2
O8A' O 0.323(2) 0.134(3) 0.7153(19) 0.071(12) Uiso 0.177(8) 1 d P A 2
O9A' O 0.434(2) 0.198(3) 0.7624(16) 0.069(10) Uiso 0.177(8) 1 d P A 2
N1 N 0.2031(4) 0.2492(5) 0.0310(2) 0.087(2) Uani 1 1 d . . .
H1A H 0.2079 0.3047 0.0076 0.104 Uiso 1 1 calc R . .
H1B H 0.2138 0.2603 0.0689 0.104 Uiso 1 1 calc R . .
N2 N 0.1637(2) 0.1339(3) -0.04878(18) 0.0427(10) Uani 1 1 d . . .
N3 N 0.1710(3) 0.0845(3) -0.16002(19) 0.0450(11) Uani 1 1 d . . .
N1A N 0.5677(3) 0.4503(4) 0.7332(3) 0.0679(15) Uani 1 1 d . . .
H1A1 H 0.5715 0.4344 0.77 0.081 Uiso 1 1 calc R . .
H1A2 H 0.5681 0.5212 0.722 0.081 Uiso 1 1 calc R . .
N2A N 0.5608(2) 0.2586(4) 0.71241(19) 0.0433(10) Uani 1 1 d . . .
N3A N 0.5982(3) 0.0439(4) 0.7531(3) 0.0659(15) Uani 1 1 d . . .
C1 C 0.1797(3) 0.1488(5) 0.0093(3) 0.0529(14) Uani 1 1 d . . .
C2 C 0.1726(3) 0.0585(6) 0.0462(3) 0.0573(16) Uani 1 1 d . . .
H2 H 0.1856 0.069 0.0871 0.069 Uiso 1 1 calc R . .
C3 C 0.1476(4) -0.0425(6) 0.0237(3) 0.0620(17) Uani 1 1 d . . .
H3 H 0.1427 -0.1033 0.0486 0.074 Uiso 1 1 calc R . .
C4 C 0.1291(3) -0.0569(5) -0.0364(3) 0.0560(15) Uani 1 1 d . . .
H4 H 0.111 -0.1273 -0.0531 0.067 Uiso 1 1 calc R . .
C5 C 0.1374(3) 0.0320(4) -0.0708(2) 0.0423(12) Uani 1 1 d . . .
C6 C 0.1172(3) 0.0244(5) -0.1362(2) 0.0492(13) Uani 1 1 d . . .
H6A H 0.1151 -0.0559 -0.1482 0.059 Uiso 1 1 calc R . .
H6B H 0.0687 0.0581 -0.1519 0.059 Uiso 1 1 calc R . .
C7 C 0.2402(3) 0.0198(5) -0.1464(3) 0.0577(16) Uani 1 1 d . . .
H7A H 0.2488 -0.0116 -0.1066 0.069 Uiso 1 1 calc R . .
H7B H 0.2358 -0.0444 -0.1737 0.069 Uiso 1 1 calc R . .
C8 C 0.3036(4) 0.0901(6) -0.1502(3) 0.073(2) Uani 1 1 d . . .
H8A H 0.2986 0.1114 -0.1914 0.088 Uiso 1 1 calc R . .
H8B H 0.3483 0.0444 -0.1375 0.088 Uiso 1 1 calc R . .
C9 C 0.3505(4) 0.1612(7) -0.0340(4) 0.093(3) Uani 1 1 d . . .
H9A H 0.3581 0.2227 -0.0055 0.139 Uiso 1 1 calc R . .
H9B H 0.3968 0.124 -0.0326 0.139 Uiso 1 1 calc R . .
H9C H 0.3166 0.1061 -0.0248 0.139 Uiso 1 1 calc R . .
C10 C 0.1435(4) 0.1012(5) -0.2237(2) 0.0592(16) Uani 1 1 d . . .
H10A H 0.1201 0.0307 -0.2415 0.071 Uiso 1 1 calc R . .
H10B H 0.1847 0.1176 -0.2408 0.071 Uiso 1 1 calc R . .
C11 C 0.0891(4) 0.1976(5) -0.2380(2) 0.0559(15) Uani 1 1 d . . .
H11A H 0.0442 0.1747 -0.2273 0.067 Uiso 1 1 calc R . .
H11B H 0.0767 0.2109 -0.2805 0.067 Uiso 1 1 calc R . .
C12 C 0.1916(4) 0.3670(5) -0.2360(3) 0.0647(17) Uani 1 1 d . . .
H12A H 0.2142 0.4376 -0.2191 0.097 Uiso 1 1 calc R . .
H12B H 0.1705 0.3774 -0.2778 0.097 Uiso 1 1 calc R . .
H12C H 0.2282 0.3071 -0.2301 0.097 Uiso 1 1 calc R . .
C13 C 0.1270(4) 0.5526(9) -0.0318(5) 0.116(3) Uani 1 1 d . . .
H13A H 0.0905 0.6116 -0.0474 0.139 Uiso 1 1 calc R . .
H13B H 0.1029 0.4891 -0.017 0.139 Uiso 1 1 calc R . .
C14 C 0.1881(5) 0.6002(9) 0.0161(4) 0.101(3) Uani 1 1 d . . .
H14A H 0.1683 0.651 0.0415 0.122 Uiso 1 1 calc R . .
H14B H 0.2149 0.5382 0.0402 0.122 Uiso 1 1 calc R . .
C15 C 0.2360(6) 0.6625(10) -0.0114(5) 0.126(4) Uani 1 1 d . . .
H15A H 0.2842 0.6712 0.0161 0.151 Uiso 1 1 calc R . .
H15B H 0.216 0.7388 -0.0226 0.151 Uiso 1 1 calc R . .
C16 C 0.2433(5) 0.6015(6) -0.0629(4) 0.087(2) Uani 1 1 d . . .
H16A H 0.2896 0.5593 -0.0538 0.104 Uiso 1 1 calc R . .
H16B H 0.244 0.6559 -0.0944 0.104 Uiso 1 1 calc R . .
C1A C 0.5612(3) 0.3663(5) 0.6939(2) 0.0488(14) Uani 1 1 d . . .
C2A C 0.5527(3) 0.3923(7) 0.6352(3) 0.0653(18) Uani 1 1 d . . .
H2A H 0.5524 0.4688 0.6229 0.078 Uiso 1 1 calc R . .
C3A C 0.5449(4) 0.3076(8) 0.5964(3) 0.078(2) Uani 1 1 d . . .
H3A H 0.5386 0.3247 0.5563 0.093 Uiso 1 1 calc R . .
C4A C 0.5458(4) 0.1959(8) 0.6140(3) 0.074(2) Uani 1 1 d . . .
H4A H 0.5422 0.1358 0.5869 0.089 Uiso 1 1 calc R . .
C5A C 0.5523(3) 0.1749(5) 0.6721(3) 0.0517(14) Uani 1 1 d . . .
C6A C 0.5486(4) 0.0568(5) 0.6943(3) 0.0610(17) Uani 1 1 d . . .
H6A1 H 0.4983 0.0398 0.6961 0.073 Uiso 1 1 calc R . .
H6A2 H 0.5623 0.0024 0.6672 0.073 Uiso 1 1 calc R . .
C7A C 0.5813(4) -0.0614(5) 0.7809(4) 0.084(2) Uani 1 1 d . . .
H7A1 H 0.6246 -0.0847 0.8113 0.101 Uiso 1 1 calc R . .
H7A2 H 0.5703 -0.1222 0.7514 0.101 Uiso 1 1 calc R . .
C8A C 0.5190(4) -0.0490(5) 0.8076(3) 0.079(2) Uani 1 1 d . . .
H8A1 H 0.514 -0.1196 0.8286 0.094 Uiso 1 1 calc R . .
H8A2 H 0.4742 -0.0393 0.7762 0.094 Uiso 1 1 calc R . .
C9A C 0.7442(4) 0.3008(6) 0.8046(3) 0.0731(19) Uani 1 1 d . . .
H9A1 H 0.7371 0.3739 0.8218 0.11 Uiso 1 1 calc R . .
H9A2 H 0.7176 0.2999 0.7636 0.11 Uiso 1 1 calc R . .
H9A3 H 0.7959 0.2892 0.8078 0.11 Uiso 1 1 calc R . .
C10A C 0.6741(4) 0.0451(6) 0.7483(4) 0.089(3) Uani 1 1 d . . .
H10C H 0.6794 0.1056 0.7209 0.107 Uiso 1 1 calc R . .
H10D H 0.6846 -0.0278 0.7317 0.107 Uiso 1 1 calc R . .
C11A C 0.7282(4) 0.0635(6) 0.8043(5) 0.105(3) Uani 1 1 d . . .
H11C H 0.7768 0.0702 0.7968 0.126 Uiso 1 1 calc R . .
H11D H 0.7287 -0.0034 0.8295 0.126 Uiso 1 1 calc R . .
C12A C 0.5988(5) 0.0209(8) 0.9173(4) 0.114(4) Uani 1 1 d . . .
H12D H 0.6084 0.0784 0.948 0.171 Uiso 1 1 calc R . .
H12E H 0.6427 0.0082 0.9038 0.171 Uiso 1 1 calc R . .
H12F H 0.5844 -0.0498 0.9328 0.171 Uiso 1 1 calc R . .
C13A C 0.4874(6) 0.3463(8) 0.8959(5) 0.119(4) Uani 1 1 d . . .
H13C H 0.4628 0.2981 0.8627 0.143 Uiso 1 1 calc R . .
H13D H 0.477 0.3132 0.9312 0.143 Uiso 1 1 calc R . .
C14A C 0.4528(6) 0.4578(13) 0.8871(6) 0.163(5) Uani 1 1 d . . .
H14C H 0.4229 0.4705 0.9151 0.196 Uiso 1 1 calc R . .
H14D H 0.4216 0.4651 0.8471 0.196 Uiso 1 1 calc R . .
C15A C 0.5170(9) 0.5427(9) 0.8976(9) 0.220(10) Uani 1 1 d . . .
H15C H 0.522 0.5744 0.8602 0.265 Uiso 1 1 calc R . .
H15D H 0.5091 0.6056 0.9228 0.265 Uiso 1 1 calc R . .
C16A C 0.5858(5) 0.4748(8) 0.9277(4) 0.098(3) Uani 1 1 d . . .
H16C H 0.5941 0.4777 0.9705 0.117 Uiso 1 1 calc R . .
H16D H 0.629 0.5054 0.917 0.117 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Zn1 O1 102.11(17) . . ?
N2 Zn1 N3 80.88(16) . . ?
O1 Zn1 N3 176.07(18) . . ?
N2 Zn1 S2 139.11(14) . . ?
O1 Zn1 S2 94.70(12) . . ?
N3 Zn1 S2 84.52(12) . . ?
N2 Zn1 S1 106.22(13) . . ?
O1 Zn1 S1 92.30(14) . . ?
N3 Zn1 S1 84.37(13) . . ?
S2 Zn1 S1 110.07(6) . . ?
O1A Zn2 N2A 99.21(18) . . ?
O1A Zn2 N3A 177.1(2) . . ?
N2A Zn2 N3A 81.3(2) . . ?
O1A Zn2 S2A 91.87(17) . . ?
N2A Zn2 S2A 110.95(13) . . ?
N3A Zn2 S2A 85.31(16) . . ?
O1A Zn2 S1A 96.55(14) . . ?
N2A Zn2 S1A 141.56(13) . . ?
N3A Zn2 S1A 84.71(16) . . ?
S2A Zn2 S1A 103.29(7) . . ?
O3' Cl1 O4' 121(2) . . ?
O3' Cl1 O2 111.6(19) . . ?
O4' Cl1 O2 59.6(15) . . ?
O3' Cl1 O5 117(2) . . ?
O4' Cl1 O5 116.6(15) . . ?
O2 Cl1 O5 118.3(8) . . ?
O3' Cl1 O5' 136(4) . . ?
O4' Cl1 O5' 99(4) . . ?
O2 Cl1 O5' 104(3) . . ?
O5 Cl1 O5' 19(4) . . ?
O3' Cl1 O3 19.1(16) . . ?
O4' Cl1 O3 136.2(14) . . ?
O2 Cl1 O3 107.3(5) . . ?
O5 Cl1 O3 106.3(8) . . ?
O5' Cl1 O3 124(3) . . ?
O3' Cl1 O4 88.8(15) . . ?
O4' Cl1 O4 52.4(14) . . ?
O2 Cl1 O4 109.1(6) . . ?
O5 Cl1 O4 107.7(7) . . ?
O5' Cl1 O4 104(4) . . ?
O3 Cl1 O4 107.6(6) . . ?
O3' Cl1 O2' 114.0(19) . . ?
O4' Cl1 O2' 93.3(18) . . ?
O2 Cl1 O2' 39.8(9) . . ?
O5 Cl1 O2' 85.4(13) . . ?
O5' Cl1 O2' 78(4) . . ?
O3 Cl1 O2' 98.4(10) . . ?
O4 Cl1 O2' 145.6(11) . . ?
O8 Cl2 O9' 127(2) . . ?
O8 Cl2 O7 110.0(9) . . ?
O9' Cl2 O7 51(2) . . ?
O8 Cl2 O7' 89(3) . . ?
O9' Cl2 O7' 98(4) . . ?
O7 Cl2 O7' 48(3) . . ?
O8 Cl2 O9 116.8(7) . . ?
O9' Cl2 O9 55(2) . . ?
O7 Cl2 O9 105.0(7) . . ?
O7' Cl2 O9 150(3) . . ?
O8 Cl2 O6 110.7(6) . . ?
O9' Cl2 O6 123(2) . . ?
O7 Cl2 O6 110.1(8) . . ?
O7' Cl2 O6 79(3) . . ?
O9 Cl2 O6 103.8(5) . . ?
O8 Cl2 O8' 42.4(19) . . ?
O9' Cl2 O8' 113(3) . . ?
O7 Cl2 O8' 138(2) . . ?
O7' Cl2 O8' 131(4) . . ?
O9 Cl2 O8' 77(2) . . ?
O6 Cl2 O8' 110.2(19) . . ?
O5A' Cl1A O4A' 113(2) . . ?
O5A' Cl1A O5A 44.2(16) . . ?
O4A' Cl1A O5A 120.6(17) . . ?
O5A' Cl1A O2A 104.7(16) . . ?
O4A' Cl1A O2A 110.8(17) . . ?
O5A Cl1A O2A 127.1(6) . . ?
O5A' Cl1A O3A 139.8(16) . . ?
O4A' Cl1A O3A 41.2(17) . . ?
O5A Cl1A O3A 113.0(5) . . ?
O2A Cl1A O3A 113.5(5) . . ?
O5A' Cl1A O4A 60.2(17) . . ?
O4A' Cl1A O4A 64.0(19) . . ?
O5A Cl1A O4A 98.8(7) . . ?
O2A Cl1A O4A 92.2(9) . . ?
O3A Cl1A O4A 105.1(9) . . ?
O5A' Cl1A O2A' 112(2) . . ?
O4A' Cl1A O2A' 133(2) . . ?
O5A Cl1A O2A' 99.9(14) . . ?
O2A Cl1A O2A' 45.2(13) . . ?
O3A Cl1A O2A' 103.8(14) . . ?
O4A Cl1A O2A' 135.7(17) . . ?
O5A' Cl1A O3A' 114(2) . . ?
O4A' Cl1A O3A' 121(3) . . ?
O5A Cl1A O3A' 75.7(16) . . ?
O2A Cl1A O3A' 89.5(17) . . ?
O3A Cl1A O3A' 79.3(16) . . ?
O4A Cl1A O3A' 174.1(17) . . ?
O2A' Cl1A O3A' 44.9(18) . . ?
O8A' Cl2A O7A' 108(2) . . ?
O8A' Cl2A O7A 126.6(18) . . ?
O7A' Cl2A O7A 27.6(13) . . ?
O8A' Cl2A O9A 85.6(16) . . ?
O7A' Cl2A O9A 133.5(15) . . ?
O7A Cl2A O9A 109.8(5) . . ?
O8A' Cl2A O6A 111.6(19) . . ?
O7A' Cl2A O6A 106.8(16) . . ?
O7A Cl2A O6A 110.6(4) . . ?
O9A Cl2A O6A 108.9(4) . . ?
O8A' Cl2A O9A' 109(2) . . ?
O7A' Cl2A O9A' 108.8(19) . . ?
O7A Cl2A O9A' 82.6(14) . . ?
O9A Cl2A O9A' 28.4(12) . . ?
O6A Cl2A O9A' 112.9(15) . . ?
O8A' Cl2A O8A 25.1(15) . . ?
O7A' Cl2A O8A 85.3(15) . . ?
O7A Cl2A O8A 108.7(5) . . ?
O9A Cl2A O8A 109.3(5) . . ?
O6A Cl2A O8A 109.5(4) . . ?
O9A' Cl2A O8A 128.3(15) . . ?
C9 S1 C8 101.1(4) . . ?
C9 S1 Zn1 102.9(3) . . ?
C8 S1 Zn1 96.9(2) . . ?
C12 S2 C11 101.6(3) . . ?
C12 S2 Zn1 105.1(2) . . ?
C11 S2 Zn1 96.01(18) . . ?
O1 S3 C13 105.1(4) . . ?
O1 S3 C16 102.9(3) . . ?
C13 S3 C16 91.7(4) . . ?
C12A S1A C8A 101.6(4) . . ?
C12A S1A Zn2 108.2(3) . . ?
C8A S1A Zn2 93.6(3) . . ?
C9A S2A C11A 102.2(4) . . ?
C9A S2A Zn2 101.2(2) . . ?
C11A S2A Zn2 95.4(3) . . ?
C13A S3A O1A 98.9(5) . . ?
C13A S3A C16A 93.4(5) . . ?
O1A S3A C16A 105.3(4) . . ?
S3 O1 Zn1 125.6(2) . . ?
S3A O1A Zn2 119.5(3) . . ?
O3A' O2A' Cl1A 71(3) . . ?
O2A' O3A' Cl1A 64(3) . . ?
C1 N2 C5 118.5(5) . . ?
C1 N2 Zn1 127.6(4) . . ?
C5 N2 Zn1 113.5(3) . . ?
C6 N3 C10 110.7(5) . . ?
C6 N3 C7 109.4(4) . . ?
C10 N3 C7 111.0(4) . . ?
C6 N3 Zn1 101.4(3) . . ?
C10 N3 Zn1 114.0(3) . . ?
C7 N3 Zn1 109.9(4) . . ?
C1A N2A C5A 117.9(5) . . ?
C1A N2A Zn2 129.6(4) . . ?
C5A N2A Zn2 112.2(4) . . ?
C10A N3A C6A 109.4(6) . . ?
C10A N3A C7A 111.6(6) . . ?
C6A N3A C7A 110.4(5) . . ?
C10A N3A Zn2 108.0(4) . . ?
C6A N3A Zn2 102.9(3) . . ?
C7A N3A Zn2 114.3(5) . . ?
N1 C1 N2 118.9(5) . . ?
N1 C1 C2 120.8(6) . . ?
N2 C1 C2 120.3(6) . . ?
C3 C2 C1 120.5(6) . . ?
C2 C3 C4 119.2(6) . . ?
C5 C4 C3 118.8(6) . . ?
N2 C5 C4 122.7(5) . . ?
N2 C5 C6 115.1(4) . . ?
C4 C5 C6 122.2(5) . . ?
N3 C6 C5 110.2(4) . . ?
C8 C7 N3 112.8(5) . . ?
C7 C8 S1 113.3(5) . . ?
N3 C10 C11 112.0(5) . . ?
C10 C11 S2 113.8(4) . . ?
C14 C13 S3 105.3(6) . . ?
C15 C14 C13 107.6(9) . . ?
C14 C15 C16 109.2(8) . . ?
C15 C16 S3 110.5(7) . . ?
N1A C1A N2A 118.5(5) . . ?
N1A C1A C2A 119.7(6) . . ?
N2A C1A C2A 121.7(6) . . ?
C3A C2A C1A 119.0(7) . . ?
C2A C3A C4A 120.8(7) . . ?
C5A C4A C3A 117.8(7) . . ?
N2A C5A C4A 122.6(6) . . ?
N2A C5A C6A 116.1(5) . . ?
C4A C5A C6A 121.3(6) . . ?
N3A C6A C5A 110.5(5) . . ?
N3A C7A C8A 113.1(6) . . ?
C7A C8A S1A 114.3(5) . . ?
N3A C10A C11A 114.0(8) . . ?
C10A C11A S2A 113.5(5) . . ?
C14A C13A S3A 119.9(9) . . ?
C13A C14A C15A 104.6(9) . . ?
C16A C15A C14A 106.2(9) . . ?
C15A C16A S3A 105.0(8) . . ?
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 N2 2.039(4) . ?
Zn1 O1 2.052(4) . ?
Zn1 N3 2.188(4) . ?
Zn1 S2 2.4328(15) . ?
Zn1 S1 2.4486(19) . ?
Zn2 O1A 2.018(5) . ?
Zn2 N2A 2.073(4) . ?
Zn2 N3A 2.147(5) . ?
Zn2 S2A 2.464(2) . ?
Zn2 S1A 2.479(2) . ?
Cl1 O3' 1.32(5) . ?
Cl1 O4' 1.36(3) . ?
Cl1 O2 1.411(7) . ?
Cl1 O5 1.417(11) . ?
Cl1 O5' 1.42(8) . ?
Cl1 O3 1.456(10) . ?
Cl1 O4 1.456(8) . ?
Cl1 O2' 1.62(3) . ?
Cl2 O8 1.325(8) . ?
Cl2 O9' 1.34(5) . ?
Cl2 O7 1.394(9) . ?
Cl2 O7' 1.41(7) . ?
Cl2 O9 1.416(7) . ?
Cl2 O6 1.426(7) . ?
Cl2 O8' 1.64(6) . ?
Cl1A O5A' 1.28(3) . ?
Cl1A O4A' 1.29(4) . ?
Cl1A O5A 1.378(7) . ?
Cl1A O2A 1.379(7) . ?
Cl1A O3A 1.393(6) . ?
Cl1A O4A 1.439(10) . ?
Cl1A O2A' 1.45(3) . ?
Cl1A O3A' 1.53(4) . ?
Cl2A O8A' 1.31(4) . ?
Cl2A O7A' 1.39(4) . ?
Cl2A O7A 1.426(7) . ?
Cl2A O9A 1.428(6) . ?
Cl2A O6A 1.439(4) . ?
Cl2A O9A' 1.46(4) . ?
Cl2A O8A 1.456(7) . ?
S1 C9 1.818(7) . ?
S1 C8 1.821(8) . ?
S2 C12 1.799(6) . ?
S2 C11 1.801(6) . ?
S3 O1 1.524(4) . ?
S3 C13 1.789(10) . ?
S3 C16 1.795(7) . ?
S1A C12A 1.796(8) . ?
S1A C8A 1.807(8) . ?
S2A C9A 1.811(7) . ?
S2A C11A 1.819(9) . ?
S3A C13A 1.510(11) . ?
S3A O1A 1.515(5) . ?
S3A C16A 1.758(9) . ?
O2A' O3A' 1.14(5) . ?
N1 C1 1.327(8) . ?
N2 C1 1.348(7) . ?
N2 C5 1.359(7) . ?
N3 C6 1.473(7) . ?
N3 C10 1.485(7) . ?
N3 C7 1.489(7) . ?
N1A C1A 1.349(8) . ?
N2A C1A 1.349(7) . ?
N2A C5A 1.358(7) . ?
N3A C10A 1.479(9) . ?
N3A C6A 1.483(8) . ?
N3A C7A 1.484(9) . ?
C1 C2 1.409(8) . ?
C2 C3 1.348(9) . ?
C3 C4 1.391(9) . ?
C4 C5 1.366(7) . ?
C5 C6 1.507(8) . ?
C7 C8 1.489(9) . ?
C10 C11 1.521(8) . ?
C13 C14 1.517(12) . ?
C14 C15 1.451(14) . ?
C15 C16 1.455(12) . ?
C1A C2A 1.395(9) . ?
C2A C3A 1.345(10) . ?
C3A C4A 1.386(11) . ?
C4A C5A 1.378(9) . ?
C5A C6A 1.502(9) . ?
C7A C8A 1.486(11) . ?
C10A C11A 1.481(12) . ?
C13A C14A 1.466(15) . ?
C14A C15A 1.555(18) . ?
C15A C16A 1.550(17) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O1 0.88 1.99 2.832(7) 160.6 .
N1 H1B O3 0.88 2.26 3.108(11) 162.6 .
N1A H1A1 O1A 0.88 1.99 2.818(7) 157.4 .
N1A H1A2 O4A 0.88 2.61 3.410(12) 152.1 .
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
N2 Zn1 S1 C9 -22.5(3) . . . . ?
O1 Zn1 S1 C9 80.9(3) . . . . ?
N3 Zn1 S1 C9 -101.2(3) . . . . ?
S2 Zn1 S1 C9 176.7(3) . . . . ?
N2 Zn1 S1 C8 80.6(3) . . . . ?
O1 Zn1 S1 C8 -176.1(3) . . . . ?
N3 Zn1 S1 C8 1.8(3) . . . . ?
S2 Zn1 S1 C8 -80.2(2) . . . . ?
N2 Zn1 S2 C12 -158.8(3) . . . . ?
O1 Zn1 S2 C12 86.6(3) . . . . ?
N3 Zn1 S2 C12 -89.5(3) . . . . ?
S1 Zn1 S2 C12 -7.6(2) . . . . ?
N2 Zn1 S2 C11 -55.0(3) . . . . ?
O1 Zn1 S2 C11 -169.6(3) . . . . ?
N3 Zn1 S2 C11 14.2(3) . . . . ?
S1 Zn1 S2 C11 96.2(2) . . . . ?
O1A Zn2 S1A C12A -89.7(4) . . . . ?
N2A Zn2 S1A C12A 156.5(4) . . . . ?
N3A Zn2 S1A C12A 87.7(4) . . . . ?
S2A Zn2 S1A C12A 3.8(4) . . . . ?
O1A Zn2 S1A C8A 166.8(3) . . . . ?
N2A Zn2 S1A C8A 53.0(3) . . . . ?
N3A Zn2 S1A C8A -15.8(3) . . . . ?
S2A Zn2 S1A C8A -99.7(3) . . . . ?
O1A Zn2 S2A C9A -73.5(3) . . . . ?
N2A Zn2 S2A C9A 27.1(3) . . . . ?
N3A Zn2 S2A C9A 105.9(3) . . . . ?
S1A Zn2 S2A C9A -170.7(3) . . . . ?
O1A Zn2 S2A C11A -177.0(3) . . . . ?
N2A Zn2 S2A C11A -76.4(3) . . . . ?
N3A Zn2 S2A C11A 2.4(4) . . . . ?
S1A Zn2 S2A C11A 85.8(3) . . . . ?
C13 S3 O1 Zn1 125.0(4) . . . . ?
C16 S3 O1 Zn1 -139.7(4) . . . . ?
N2 Zn1 O1 S3 -131.7(3) . . . . ?
N3 Zn1 O1 S3 89(2) . . . . ?
S2 Zn1 O1 S3 10.8(4) . . . . ?
S1 Zn1 O1 S3 121.2(3) . . . . ?
C13A S3A O1A Zn2 -102.2(5) . . . . ?
C16A S3A O1A Zn2 161.7(4) . . . . ?
N2A Zn2 O1A S3A 172.5(4) . . . . ?
N3A Zn2 O1A S3A -88(4) . . . . ?
S2A Zn2 O1A S3A -75.9(4) . . . . ?
S1A Zn2 O1A S3A 27.7(4) . . . . ?
O5A' Cl1A O2A' O3A' -102(3) . . . . ?
O4A' Cl1A O2A' O3A' 93(4) . . . . ?
O5A Cl1A O2A' O3A' -58(3) . . . . ?
O2A Cl1A O2A' O3A' 168(4) . . . . ?
O3A Cl1A O2A' O3A' 59(3) . . . . ?
O4A Cl1A O2A' O3A' -172(2) . . . . ?
O5A' Cl1A O3A' O2A' 98(3) . . . . ?
O4A' Cl1A O3A' O2A' -122(3) . . . . ?
O5A Cl1A O3A' O2A' 120(3) . . . . ?
O2A Cl1A O3A' O2A' -8(3) . . . . ?
O3A Cl1A O3A' O2A' -122(3) . . . . ?
O4A Cl1A O3A' O2A' 98(18) . . . . ?
O1 Zn1 N2 C1 -18.0(5) . . . . ?
N3 Zn1 N2 C1 159.4(5) . . . . ?
S2 Zn1 N2 C1 -130.0(4) . . . . ?
S1 Zn1 N2 C1 78.1(5) . . . . ?
O1 Zn1 N2 C5 169.4(3) . . . . ?
N3 Zn1 N2 C5 -13.2(4) . . . . ?
S2 Zn1 N2 C5 57.3(4) . . . . ?
S1 Zn1 N2 C5 -94.6(4) . . . . ?
N2 Zn1 N3 C6 32.0(3) . . . . ?
O1 Zn1 N3 C6 172(2) . . . . ?
S2 Zn1 N3 C6 -109.7(3) . . . . ?
S1 Zn1 N3 C6 139.4(3) . . . . ?
N2 Zn1 N3 C10 150.9(4) . . . . ?
O1 Zn1 N3 C10 -69(3) . . . . ?
S2 Zn1 N3 C10 9.2(4) . . . . ?
S1 Zn1 N3 C10 -101.6(4) . . . . ?
N2 Zn1 N3 C7 -83.7(3) . . . . ?
O1 Zn1 N3 C7 56(3) . . . . ?
S2 Zn1 N3 C7 134.6(3) . . . . ?
S1 Zn1 N3 C7 23.7(3) . . . . ?
O1A Zn2 N2A C1A 16.6(5) . . . . ?
N3A Zn2 N2A C1A -160.5(5) . . . . ?
S2A Zn2 N2A C1A -79.0(5) . . . . ?
S1A Zn2 N2A C1A 129.6(4) . . . . ?
O1A Zn2 N2A C5A -168.8(4) . . . . ?
N3A Zn2 N2A C5A 14.0(4) . . . . ?
S2A Zn2 N2A C5A 95.6(4) . . . . ?
S1A Zn2 N2A C5A -55.9(4) . . . . ?
O1A Zn2 N3A C10A -15(4) . . . . ?
N2A Zn2 N3A C10A 84.4(5) . . . . ?
S2A Zn2 N3A C10A -27.7(5) . . . . ?
S1A Zn2 N3A C10A -131.5(5) . . . . ?
O1A Zn2 N3A C6A -131(4) . . . . ?
N2A Zn2 N3A C6A -31.2(4) . . . . ?
S2A Zn2 N3A C6A -143.2(4) . . . . ?
S1A Zn2 N3A C6A 112.9(4) . . . . ?
O1A Zn2 N3A C7A 109(4) . . . . ?
N2A Zn2 N3A C7A -150.8(5) . . . . ?
S2A Zn2 N3A C7A 97.1(5) . . . . ?
S1A Zn2 N3A C7A -6.7(5) . . . . ?
C5 N2 C1 N1 -177.7(6) . . . . ?
Zn1 N2 C1 N1 9.9(8) . . . . ?
C5 N2 C1 C2 3.1(8) . . . . ?
Zn1 N2 C1 C2 -169.3(4) . . . . ?
N1 C1 C2 C3 178.8(6) . . . . ?
N2 C1 C2 C3 -2.1(9) . . . . ?
C1 C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C5 0.5(9) . . . . ?
C1 N2 C5 C4 -2.5(8) . . . . ?
Zn1 N2 C5 C4 171.0(4) . . . . ?
C1 N2 C5 C6 177.0(5) . . . . ?
Zn1 N2 C5 C6 -9.6(6) . . . . ?
C3 C4 C5 N2 0.7(9) . . . . ?
C3 C4 C5 C6 -178.8(5) . . . . ?
C10 N3 C6 C5 -166.6(4) . . . . ?
C7 N3 C6 C5 70.8(5) . . . . ?
Zn1 N3 C6 C5 -45.3(5) . . . . ?
N2 C5 C6 N3 39.9(6) . . . . ?
C4 C5 C6 N3 -140.7(5) . . . . ?
C6 N3 C7 C8 -160.4(5) . . . . ?
C10 N3 C7 C8 77.2(6) . . . . ?
Zn1 N3 C7 C8 -49.9(6) . . . . ?
N3 C7 C8 S1 53.8(7) . . . . ?
C9 S1 C8 C7 76.4(6) . . . . ?
Zn1 S1 C8 C7 -28.2(5) . . . . ?
C6 N3 C10 C11 77.7(6) . . . . ?
C7 N3 C10 C11 -160.7(5) . . . . ?
Zn1 N3 C10 C11 -35.9(6) . . . . ?
N3 C10 C11 S2 52.2(7) . . . . ?
C12 S2 C11 C10 68.5(5) . . . . ?
Zn1 S2 C11 C10 -38.3(5) . . . . ?
O1 S3 C13 C14 79.2(7) . . . . ?
C16 S3 C13 C14 -24.7(8) . . . . ?
S3 C13 C14 C15 40.7(10) . . . . ?
C13 C14 C15 C16 -39.3(11) . . . . ?
C14 C15 C16 S3 20.1(11) . . . . ?
O1 S3 C16 C15 -102.3(7) . . . . ?
C13 S3 C16 C15 3.6(8) . . . . ?
C5A N2A C1A N1A 178.3(5) . . . . ?
Zn2 N2A C1A N1A -7.4(8) . . . . ?
C5A N2A C1A C2A 0.5(8) . . . . ?
Zn2 N2A C1A C2A 174.8(4) . . . . ?
N1A C1A C2A C3A -178.7(6) . . . . ?
N2A C1A C2A C3A -1.0(9) . . . . ?
C1A C2A C3A C4A -0.5(10) . . . . ?
C2A C3A C4A C5A 2.4(10) . . . . ?
C1A N2A C5A C4A 1.4(8) . . . . ?
Zn2 N2A C5A C4A -173.8(5) . . . . ?
C1A N2A C5A C6A -177.2(5) . . . . ?
Zn2 N2A C5A C6A 7.6(6) . . . . ?
C3A C4A C5A N2A -2.9(9) . . . . ?
C3A C4A C5A C6A 175.7(6) . . . . ?
C10A N3A C6A C5A -71.1(6) . . . . ?
C7A N3A C6A C5A 165.7(6) . . . . ?
Zn2 N3A C6A C5A 43.4(5) . . . . ?
N2A C5A C6A N3A -36.5(7) . . . . ?
C4A C5A C6A N3A 144.9(6) . . . . ?
C10A N3A C7A C8A 157.1(7) . . . . ?
C6A N3A C7A C8A -81.1(8) . . . . ?
Zn2 N3A C7A C8A 34.3(8) . . . . ?
N3A C7A C8A S1A -52.9(8) . . . . ?
C12A S1A C8A C7A -69.8(6) . . . . ?
Zn2 S1A C8A C7A 39.6(5) . . . . ?
C6A N3A C10A C11A 164.5(6) . . . . ?
C7A N3A C10A C11A -73.1(8) . . . . ?
Zn2 N3A C10A C11A 53.3(7) . . . . ?
N3A C10A C11A S2A -53.4(8) . . . . ?
C9A S2A C11A C10A -78.8(7) . . . . ?
Zn2 S2A C11A C10A 23.9(7) . . . . ?
O1A S3A C13A C14A -80.7(10) . . . . ?
C16A S3A C13A C14A 25.3(11) . . . . ?
S3A C13A C14A C15A -9.6(16) . . . . ?
C13A C14A C15A C16A -14.5(16) . . . . ?
C14A C15A C16A S3A 29.3(13) . . . . ?
C13A S3A C16A C15A -31.2(8) . . . . ?
O1A S3A C16A C15A 69.0(8) . . . . ?
