#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:49:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179265 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/85/4318530.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_4318530
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            'C14 H24 Cl2 N4 O8 S2 Zn'
_chemical_formula_weight         576.76
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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             2001-02-21T10:31:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   22.6053(4)
_cell_length_b                   11.18390(10)
_cell_length_c                   36.7385(6)
_cell_measurement_reflns_used    129400
_cell_measurement_temperature    200.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.02
_cell_volume                     9288.1(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 0.907
_diffrn_measured_fraction_theta_max 0.907
_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
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            16781
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.8
_diffrn_standards_decay_%        <2.0
_exptl_absorpt_coefficient_mu    1.515
_exptl_absorpt_correction_T_max  0.8046
_exptl_absorpt_correction_T_min  0.6593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.65
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4736
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.510(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         16781
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0502
_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)+(0.0357P)²+11.5175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.095
_refine_ls_wR_factor_ref         0.1065
_reflns_number_gt                12520
_reflns_number_total             16781
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0255609_s2_8.cif
_cod_data_source_block           usu035
_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_database_code               4318530
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.27309(2) 0.00266(5) 0.15090(2) 0.03040(15) Uani 1 1 d . . .
Zn2 Zn 0.46782(2) 0.51154(5) 0.10315(2) 0.03222(16) Uani 1 1 d . . .
Zn3 Zn 0.25873(3) 0.54204(6) 0.34490(2) 0.03756(16) Uani 1 1 d . . .
Zn4 Zn 0.01286(3) 1.00335(6) 0.40780(2) 0.03842(17) Uani 1 1 d . . .
Cl1 Cl 0.27833(6) 0.90272(13) 0.34256(5) 0.0456(4) Uani 1 1 d . . .
Cl1A Cl 0.02414(7) 0.63555(14) 0.41013(5) 0.0532(4) Uani 1 1 d . . .
Cl1B Cl 0.23914(6) 0.64984(11) 0.15624(5) 0.0392(4) Uani 1 1 d . . .
Cl1C Cl 0.00124(5) 0.14376(11) 0.10299(5) 0.0362(3) Uani 1 1 d . . .
Cl2 Cl 0.10256(7) 0.25340(16) 0.25868(6) 0.0598(5) Uani 1 1 d . . .
Cl2A Cl 0.43333(7) 0.22384(14) 0.24610(5) 0.0488(4) Uani 1 1 d . . .
Cl2B Cl 0.13916(7) 0.77167(14) 0.00804(5) 0.0459(4) Uani 1 1 d . . .
Cl2C Cl 0.20075(8) 0.27845(16) 0.49786(5) 0.0581(5) Uani 1 1 d . . .
S1 S 0.30664(6) -0.07673(12) 0.09325(5) 0.0362(3) Uani 1 1 d . . .
S1A S 0.44671(6) 0.29844(13) 0.09531(5) 0.0431(4) Uani 1 1 d . . .
S1B S 0.24402(7) 0.32675(14) 0.34010(5) 0.0483(4) Uani 1 1 d . . .
S1C S 0.00581(7) 1.22058(14) 0.40901(6) 0.0528(4) Uani 1 1 d . . .
S2 S 0.29236(6) 0.21748(13) 0.15707(5) 0.0393(4) Uani 1 1 d . . .
S2A S 0.43768(6) 0.59202(12) 0.16124(5) 0.0349(3) Uani 1 1 d . . .
S2B S 0.22323(8) 0.62864(15) 0.40030(5) 0.0560(5) Uani 1 1 d . . .
S2C S -0.01283(8) 0.92160(15) 0.34930(5) 0.0584(5) Uani 1 1 d . . .
O1 O 0.3168(2) 0.9170(6) 0.31268(16) 0.095(2) Uani 1 1 d . . .
O1A O 0.0611(3) 0.6292(8) 0.44186(18) 0.120(3) Uani 1 1 d . . .
O1B O 0.2880(2) 0.7037(4) 0.17416(16) 0.0708(16) Uani 1 1 d . . .
O1C O 0.0415(2) 0.1282(5) 0.07316(15) 0.0702(15) Uani 1 1 d . . .
O2 O 0.2584(2) 1.0162(4) 0.35503(19) 0.0751(18) Uani 1 1 d . . .
O2A O 0.0074(5) 0.5343(7) 0.3971(4) 0.244(7) Uani 1 1 d . . .
O2B O 0.1924(2) 0.6353(5) 0.18137(16) 0.0802(17) Uani 1 1 d . . .
O2C O -0.04834(19) 0.2144(4) 0.09221(14) 0.0574(12) Uani 1 1 d . . .
O3 O 0.2284(2) 0.8337(4) 0.33136(15) 0.0691(15) Uani 1 1 d . . .
O3A O -0.0222(3) 0.7137(7) 0.4179(2) 0.131(3) Uani 1 1 d . . .
O3B O 0.2187(2) 0.7268(4) 0.12803(14) 0.0638(14) Uani 1 1 d . . .
O3C O -0.0192(2) 0.0326(4) 0.11539(17) 0.0709(17) Uani 1 1 d . . .
O4 O 0.3096(2) 0.8446(5) 0.37162(16) 0.0794(16) Uani 1 1 d . . .
O4A O 0.0603(4) 0.6941(8) 0.3860(2) 0.144(3) Uani 1 1 d . . .
O4B O 0.2570(2) 0.5388(4) 0.14087(15) 0.0628(15) Uani 1 1 d . . .
O4C O 0.03159(17) 0.2026(4) 0.13230(12) 0.0492(12) Uani 1 1 d . . .
O5 O 0.1254(4) 0.3650(7) 0.2455(3) 0.151(3) Uani 1 1 d . . .
O5A O 0.4841(2) 0.1830(6) 0.26388(18) 0.099(2) Uani 1 1 d . . .
O5B O 0.1351(3) 0.7321(10) 0.0432(2) 0.164(4) Uani 1 1 d . . .
O5C O 0.2447(2) 0.3060(6) 0.47124(18) 0.093(2) Uani 1 1 d . . .
O6 O 0.1468(3) 0.1725(5) 0.2649(2) 0.118(3) Uani 1 1 d . . .
O6A O 0.3880(3) 0.1384(6) 0.2547(2) 0.116(2) Uani 1 1 d . . .
O6B O 0.1115(3) 0.6953(11) -0.0151(4) 0.234(7) Uani 1 1 d . . .
O6C O 0.1725(4) 0.1702(6) 0.4911(2) 0.124(3) Uani 1 1 d . . .
O7 O 0.0801(6) 0.2860(8) 0.2916(3) 0.222(6) Uani 1 1 d . . .
O7A O 0.4154(3) 0.3382(5) 0.2570(2) 0.108(2) Uani 1 1 d . . .
O7B O 0.20067(19) 0.7802(4) -0.00053(14) 0.0606(13) Uani 1 1 d . . .
O7C O 0.1558(3) 0.3718(6) 0.4976(2) 0.105(2) Uani 1 1 d . . .
O8 O 0.0574(5) 0.2089(10) 0.2429(5) 0.302(10) Uani 1 1 d . . .
O8A O 0.4434(3) 0.2178(5) 0.20733(18) 0.104(2) Uani 1 1 d . . .
O8B O 0.1134(3) 0.8806(6) 0.0072(3) 0.150(4) Uani 1 1 d . . .
O8C O 0.2267(3) 0.2808(5) 0.53287(17) 0.0894(19) Uani 1 1 d . . .
N1 N 0.2705(2) -0.0539(6) 0.23860(17) 0.0625(17) Uani 1 1 d . . .
H1A H 0.2999 -0.0268 0.2253 0.075 Uiso 1 1 calc R . .
H1B H 0.276 -0.0695 0.2618 0.075 Uiso 1 1 calc R . .
N1A N 0.4696(2) 0.5783(6) 0.01594(18) 0.073(2) Uani 1 1 d . . .
H1A1 H 0.4388 0.5567 0.0291 0.087 Uiso 1 1 calc R . .
H1A2 H 0.4651 0.5951 -0.0073 0.087 Uiso 1 1 calc R . .
N1B N 0.2618(3) 0.6214(6) 0.25887(18) 0.0743(19) Uani 1 1 d . . .
H1B1 H 0.2313 0.5964 0.2717 0.089 Uiso 1 1 calc R . .
H1B2 H 0.2573 0.6399 0.2358 0.089 Uiso 1 1 calc R . .
N1C N -0.0054(2) 0.9501(6) 0.49668(17) 0.0670(17) Uani 1 1 d . . .
H1C1 H -0.0305 0.9854 0.4819 0.08 Uiso 1 1 calc R . .
H1C2 H -0.0156 0.9354 0.5194 0.08 Uiso 1 1 calc R . .
N2 N 0.20975(19) -0.0466(4) 0.18779(15) 0.0345(11) Uani 1 1 d . . .
N2A N 0.53101(19) 0.5604(4) 0.06694(15) 0.0351(11) Uani 1 1 d . . .
N2B N 0.3215(2) 0.6026(4) 0.30993(16) 0.0401(12) Uani 1 1 d . . .
N2C N 0.0638(2) 0.9418(4) 0.44955(13) 0.0353(11) Uani 1 1 d . . .
N3 N 0.19405(18) 0.0571(4) 0.11991(14) 0.0314(11) Uani 1 1 d . . .
N3A N 0.54671(18) 0.4484(4) 0.13285(14) 0.0318(11) Uani 1 1 d . . .
N3B N 0.3369(2) 0.4957(4) 0.37698(16) 0.0444(14) Uani 1 1 d . . .
N3C N 0.0999(2) 1.0318(5) 0.38348(14) 0.0403(12) Uani 1 1 d . . .
N4 N 0.3554(2) -0.0412(4) 0.17524(14) 0.0392(12) Uani 1 1 d . . .
N4A N 0.3829(2) 0.5527(4) 0.07975(15) 0.0435(13) Uani 1 1 d . . .
N4B N 0.1720(2) 0.5702(5) 0.31958(16) 0.0512(14) Uani 1 1 d . . .
N4C N -0.0766(2) 0.9774(5) 0.42613(18) 0.0596(17) Uani 1 1 d . . .
C1 C 0.2161(3) -0.0716(5) 0.22320(19) 0.0421(15) Uani 1 1 d . . .
C1A C 0.5240(3) 0.5858(6) 0.0315(2) 0.0470(16) Uani 1 1 d . . .
C1B C 0.3155(3) 0.6313(6) 0.2747(2) 0.0529(18) Uani 1 1 d . . .
C1C C 0.0487(3) 0.9186(5) 0.48463(19) 0.0427(15) Uani 1 1 d . . .
C2 C 0.1688(3) -0.1137(6) 0.2441(2) 0.0545(18) Uani 1 1 d . . .
H2 H 0.1746 -0.1347 0.2689 0.065 Uiso 1 1 calc R . .
C2A C 0.5725(3) 0.6208(6) 0.0096(2) 0.0548(18) Uani 1 1 d . . .
H2A H 0.5666 0.6407 -0.0153 0.066 Uiso 1 1 calc R . .
C2B C 0.3650(4) 0.6725(6) 0.2537(2) 0.062(2) Uani 1 1 d . . .
H2B H 0.3601 0.6975 0.2292 0.074 Uiso 1 1 calc R . .
C2C C 0.0893(3) 0.8659(6) 0.50885(19) 0.0503(16) Uani 1 1 d . . .
H2C H 0.0778 0.8478 0.5331 0.06 Uiso 1 1 calc R . .
C3 C 0.1155(3) -0.1240(7) 0.2290(2) 0.065(2) Uani 1 1 d . . .
H3 H 0.0831 -0.1527 0.2429 0.078 Uiso 1 1 calc R . .
C3A C 0.6282(3) 0.6255(6) 0.0247(2) 0.062(2) Uani 1 1 d . . .
H3A H 0.6614 0.6499 0.0106 0.074 Uiso 1 1 calc R . .
C3B C 0.4184(4) 0.6748(6) 0.2695(3) 0.077(3) Uani 1 1 d . . .
H3B H 0.4522 0.6994 0.2561 0.093 Uiso 1 1 calc R . .
C3C C 0.1445(3) 0.8413(6) 0.4974(2) 0.0561(19) Uani 1 1 d . . .
H3C H 0.1718 0.8045 0.5136 0.067 Uiso 1 1 calc R . .
C4 C 0.1074(3) -0.0920(5) 0.1920(2) 0.0483(18) Uani 1 1 d . . .
H4 H 0.0693 -0.0952 0.1812 0.058 Uiso 1 1 calc R . .
C4A C 0.6347(3) 0.5939(5) 0.0608(2) 0.0470(17) Uani 1 1 d . . .
H4A H 0.673 0.5939 0.0715 0.056 Uiso 1 1 calc R . .
C4B C 0.4242(3) 0.6411(6) 0.3058(2) 0.0562(19) Uani 1 1 d . . .
H4B H 0.4621 0.6396 0.317 0.067 Uiso 1 1 calc R . .
C4C C 0.1616(3) 0.8692(5) 0.4626(2) 0.0464(16) Uani 1 1 d . . .
H4C H 0.2011 0.856 0.4548 0.056 Uiso 1 1 calc R . .
C5 C 0.1547(2) -0.0571(5) 0.17274(19) 0.0382(15) Uani 1 1 d . . .
C5A C 0.5867(2) 0.5624(5) 0.08154(19) 0.0357(15) Uani 1 1 d . . .
C5B C 0.3758(3) 0.6108(5) 0.3249(2) 0.0445(17) Uani 1 1 d . . .
C5C C 0.1209(2) 0.9160(5) 0.43958(17) 0.0360(14) Uani 1 1 d . . .
C6 C 0.1498(2) -0.0290(5) 0.13252(18) 0.0340(14) Uani 1 1 d . . .
H6A H 0.1542 -0.1041 0.1185 0.041 Uiso 1 1 calc R . .
H6B H 0.1098 0.0033 0.1275 0.041 Uiso 1 1 calc R . .
C6A C 0.5921(2) 0.5354(5) 0.12129(18) 0.0358(15) Uani 1 1 d . . .
H6A1 H 0.6319 0.5025 0.1264 0.043 Uiso 1 1 calc R . .
H6A2 H 0.5876 0.6102 0.1354 0.043 Uiso 1 1 calc R . .
C6B C 0.3804(3) 0.5866(6) 0.3647(2) 0.056(2) Uani 1 1 d . . .
H6B1 H 0.4209 0.5582 0.3703 0.068 Uiso 1 1 calc R . .
H6B2 H 0.3738 0.6619 0.3782 0.068 Uiso 1 1 calc R . .
C6C C 0.1363(3) 0.9366(6) 0.40025(19) 0.0493(17) Uani 1 1 d . . .
H6C1 H 0.1786 0.9588 0.3984 0.059 Uiso 1 1 calc R . .
H6C2 H 0.1305 0.8613 0.3866 0.059 Uiso 1 1 calc R . .
C7 C 0.2020(3) 0.0515(6) 0.08033(19) 0.0429(16) Uani 1 1 d . . .
H7A H 0.2224 0.125 0.072 0.052 Uiso 1 1 calc R . .
H7B H 0.1627 0.0488 0.0685 0.052 Uiso 1 1 calc R . .
C7A C 0.5623(2) 0.3273(5) 0.12061(19) 0.0394(15) Uani 1 1 d . . .
H7A1 H 0.5934 0.2943 0.1367 0.047 Uiso 1 1 calc R . .
H7A2 H 0.5786 0.3313 0.0956 0.047 Uiso 1 1 calc R . .
C7B C 0.3572(3) 0.3743(5) 0.3657(2) 0.0550(19) Uani 1 1 d . . .
H7B1 H 0.3896 0.348 0.3819 0.066 Uiso 1 1 calc R . .
H7B2 H 0.373 0.3781 0.3406 0.066 Uiso 1 1 calc R . .
C7C C 0.1212(3) 1.1502(6) 0.3946(2) 0.0550(19) Uani 1 1 d . . .
H7C1 H 0.158 1.1691 0.3812 0.066 Uiso 1 1 calc R . .
H7C2 H 0.1306 1.1489 0.4209 0.066 Uiso 1 1 calc R . .
C8 C 0.2380(2) -0.0577(5) 0.06851(18) 0.0366(14) Uani 1 1 d . . .
H8A H 0.2471 -0.0504 0.0422 0.044 Uiso 1 1 calc R . .
H8B H 0.2135 -0.1302 0.0718 0.044 Uiso 1 1 calc R . .
C8A C 0.5089(3) 0.2447(5) 0.12100(19) 0.0420(15) Uani 1 1 d . . .
H8A1 H 0.4963 0.2325 0.1465 0.05 Uiso 1 1 calc R . .
H8A2 H 0.5209 0.1659 0.1112 0.05 Uiso 1 1 calc R . .
C8B C 0.3073(3) 0.2837(5) 0.3672(2) 0.059(2) Uani 1 1 d . . .
H8B1 H 0.2947 0.2735 0.3928 0.071 Uiso 1 1 calc R . .
H8B2 H 0.3222 0.2056 0.3584 0.071 Uiso 1 1 calc R . .
C8C C 0.0760(3) 1.2464(6) 0.3873(2) 0.066(2) Uani 1 1 d . . .
H8C1 H 0.0697 1.2526 0.3607 0.079 Uiso 1 1 calc R . .
H8C2 H 0.0919 1.324 0.3958 0.079 Uiso 1 1 calc R . .
C9 C 0.3500(3) 0.0484(5) 0.07754(18) 0.0422(15) Uani 1 1 d . . .
H9A H 0.3527 0.0461 0.0509 0.063 Uiso 1 1 calc R . .
H9B H 0.3898 0.0438 0.088 0.063 Uiso 1 1 calc R . .
H9C H 0.3311 0.1231 0.0851 0.063 Uiso 1 1 calc R . .
C9A C 0.4693(3) 0.2677(7) 0.0492(2) 0.059(2) Uani 1 1 d . . .
H9A1 H 0.5066 0.3093 0.0441 0.089 Uiso 1 1 calc R . .
H9A2 H 0.4387 0.2956 0.0323 0.089 Uiso 1 1 calc R . .
H9A3 H 0.475 0.1814 0.0461 0.089 Uiso 1 1 calc R . .
C9B C 0.2685(3) 0.2936(7) 0.2949(2) 0.063(2) Uani 1 1 d . . .
H9B1 H 0.3071 0.331 0.2907 0.095 Uiso 1 1 calc R . .
H9B2 H 0.2399 0.3248 0.2773 0.095 Uiso 1 1 calc R . .
H9B3 H 0.272 0.2068 0.292 0.095 Uiso 1 1 calc R . .
C9C C 0.0241(3) 1.2594(7) 0.4549(2) 0.070(2) Uani 1 1 d . . .
H9C1 H 0.058 1.2118 0.463 0.104 Uiso 1 1 calc R . .
H9C2 H -0.0099 1.243 0.4708 0.104 Uiso 1 1 calc R . .
H9C3 H 0.034 1.3446 0.4562 0.104 Uiso 1 1 calc R . .
C10 C 0.1778(2) 0.1788(5) 0.13198(18) 0.0387(15) Uani 1 1 d . . .
H10A H 0.1632 0.1752 0.1574 0.046 Uiso 1 1 calc R . .
H10B H 0.1451 0.209 0.1165 0.046 Uiso 1 1 calc R . .
C10A C 0.5380(3) 0.4529(6) 0.17315(18) 0.0410(15) Uani 1 1 d . . .
H10C H 0.5773 0.4509 0.1851 0.049 Uiso 1 1 calc R . .
H10D H 0.5162 0.3805 0.1808 0.049 Uiso 1 1 calc R . .
C10B C 0.3262(3) 0.5046(6) 0.4167(2) 0.058(2) Uani 1 1 d . . .
H10E H 0.3647 0.5089 0.4294 0.07 Uiso 1 1 calc R . .
H10F H 0.3057 0.4315 0.425 0.07 Uiso 1 1 calc R . .
C10C C 0.0995(3) 1.0197(6) 0.34318(19) 0.0532(17) Uani 1 1 d . . .
H10G H 0.1405 1.0064 0.3345 0.064 Uiso 1 1 calc R . .
H10H H 0.085 1.0951 0.3322 0.064 Uiso 1 1 calc R . .
C11 C 0.2297(2) 0.2655(5) 0.12990(19) 0.0389(15) Uani 1 1 d . . .
H11A H 0.2166 0.3452 0.1384 0.047 Uiso 1 1 calc R . .
H11B H 0.2423 0.2734 0.1042 0.047 Uiso 1 1 calc R . .
C11A C 0.5049(3) 0.5617(5) 0.18640(19) 0.0433(16) Uani 1 1 d . . .
H11C H 0.5312 0.6322 0.1846 0.052 Uiso 1 1 calc R . .
H11D H 0.4948 0.5504 0.2124 0.052 Uiso 1 1 calc R . .
C11B C 0.2894(4) 0.6132(7) 0.4268(2) 0.072(2) Uani 1 1 d . . .
H11E H 0.3138 0.6859 0.4237 0.087 Uiso 1 1 calc R . .
H11F H 0.2785 0.6075 0.4528 0.087 Uiso 1 1 calc R . .
C11C C 0.0612(3) 0.9184(7) 0.3308(2) 0.061(2) Uani 1 1 d . . .
H11G H 0.0802 0.8421 0.3378 0.073 Uiso 1 1 calc R . .
H11H H 0.0586 0.9204 0.3039 0.073 Uiso 1 1 calc R . .
C12 C 0.2673(3) 0.2536(7) 0.2024(2) 0.061(2) Uani 1 1 d . . .
H12A H 0.2579 0.3391 0.2038 0.091 Uiso 1 1 calc R . .
H12B H 0.2985 0.2346 0.22 0.091 Uiso 1 1 calc R . .
H12C H 0.2318 0.2069 0.2081 0.091 Uiso 1 1 calc R . .
C12A C 0.3908(3) 0.4709(5) 0.1761(2) 0.0462(17) Uani 1 1 d . . .
H12D H 0.4114 0.3947 0.1726 0.069 Uiso 1 1 calc R . .
H12E H 0.3541 0.471 0.1619 0.069 Uiso 1 1 calc R . .
H12F H 0.3814 0.4811 0.202 0.069 Uiso 1 1 calc R . .
C12B C 0.1801(3) 0.5072(7) 0.4171(2) 0.075(2) Uani 1 1 d . . .
H12G H 0.2012 0.432 0.4128 0.113 Uiso 1 1 calc R . .
H12H H 0.142 0.5053 0.4044 0.113 Uiso 1 1 calc R . .
H12I H 0.1735 0.5176 0.4433 0.113 Uiso 1 1 calc R . .
C12C C -0.0434(3) 1.0500(7) 0.3260(2) 0.075(2) Uani 1 1 d . . .
H12J H -0.0164 1.118 0.3285 0.112 Uiso 1 1 calc R . .
H12K H -0.0818 1.0704 0.3368 0.112 Uiso 1 1 calc R . .
H12L H -0.0486 1.0311 0.3002 0.112 Uiso 1 1 calc R . .
C13 C 0.4014(3) -0.0554(5) 0.18643(17) 0.0353(14) Uani 1 1 d . . .
C13A C 0.3364(3) 0.5666(5) 0.06912(18) 0.0395(15) Uani 1 1 d . . .
C13B C 0.1240(3) 0.5729(6) 0.31105(19) 0.0495(17) Uani 1 1 d . . .
C13C C -0.1250(3) 0.9689(6) 0.43313(19) 0.0469(16) Uani 1 1 d . . .
C14 C 0.4585(3) -0.0764(6) 0.2026(2) 0.0469(16) Uani 1 1 d . . .
H14A H 0.4845 -0.0084 0.1975 0.07 Uiso 1 1 calc R . .
H14B H 0.4757 -0.1494 0.1923 0.07 Uiso 1 1 calc R . .
H14C H 0.454 -0.0858 0.229 0.07 Uiso 1 1 calc R . .
C14A C 0.2772(3) 0.5825(6) 0.0541(2) 0.0511(18) Uani 1 1 d . . .
H14D H 0.2771 0.6509 0.0374 0.077 Uiso 1 1 calc R . .
H14E H 0.2491 0.5971 0.074 0.077 Uiso 1 1 calc R . .
H14F H 0.2656 0.5101 0.0409 0.077 Uiso 1 1 calc R . .
C14B C 0.0625(3) 0.5783(7) 0.2985(3) 0.074(3) Uani 1 1 d . . .
H14G H 0.0554 0.5141 0.2809 0.111 Uiso 1 1 calc R . .
H14H H 0.0553 0.6559 0.2869 0.111 Uiso 1 1 calc R . .
H14I H 0.0358 0.5687 0.3193 0.111 Uiso 1 1 calc R . .
C14C C -0.1863(3) 0.9626(7) 0.4444(2) 0.066(2) Uani 1 1 d . . .
H14J H -0.1923 0.8913 0.4594 0.099 Uiso 1 1 calc R . .
H14K H -0.2117 0.9581 0.4228 0.099 Uiso 1 1 calc R . .
H14L H -0.1964 1.0341 0.4585 0.099 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 N4 105.8(2) . . ?
N2 Zn1 N3 81.33(18) . . ?
N4 Zn1 N3 172.86(19) . . ?
N2 Zn1 S1 134.45(14) . . ?
N4 Zn1 S1 90.52(15) . . ?
N3 Zn1 S1 84.44(14) . . ?
N2 Zn1 S2 109.07(13) . . ?
N4 Zn1 S2 91.82(14) . . ?
N3 Zn1 S2 85.49(11) . . ?
S1 Zn1 S2 112.64(6) . . ?
N2A Zn2 N4A 108.0(2) . . ?
N2A Zn2 N3A 80.86(19) . . ?
N4A Zn2 N3A 170.53(19) . . ?
N2A Zn2 S2A 132.74(14) . . ?
N4A Zn2 S2A 91.25(15) . . ?
N3A Zn2 S2A 84.85(14) . . ?
N2A Zn2 S1A 108.81(14) . . ?
N4A Zn2 S1A 89.28(14) . . ?
N3A Zn2 S1A 84.49(12) . . ?
S2A Zn2 S1A 114.33(6) . . ?
N2B Zn3 N3B 81.7(2) . . ?
N2B Zn3 N4B 108.0(2) . . ?
N3B Zn3 N4B 170.2(2) . . ?
N2B Zn3 S2B 129.62(15) . . ?
N3B Zn3 S2B 84.74(17) . . ?
N4B Zn3 S2B 90.15(16) . . ?
N2B Zn3 S1B 112.28(14) . . ?
N3B Zn3 S1B 85.14(13) . . ?
N4B Zn3 S1B 89.39(15) . . ?
S2B Zn3 S1B 114.56(7) . . ?
N2C Zn4 N4C 104.5(2) . . ?
N2C Zn4 N3C 81.26(19) . . ?
N4C Zn4 N3C 174.0(2) . . ?
N2C Zn4 S2C 132.86(14) . . ?
N4C Zn4 S2C 90.08(19) . . ?
N3C Zn4 S2C 84.68(15) . . ?
N2C Zn4 S1C 111.11(14) . . ?
N4C Zn4 S1C 93.87(17) . . ?
N3C Zn4 S1C 85.46(14) . . ?
S2C Zn4 S1C 112.30(7) . . ?
O1 Cl1 O2 110.2(4) . . ?
O1 Cl1 O3 109.0(4) . . ?
O2 Cl1 O3 108.9(3) . . ?
O1 Cl1 O4 109.1(4) . . ?
O2 Cl1 O4 108.7(4) . . ?
O3 Cl1 O4 111.0(3) . . ?
O2A Cl1A O4A 110.7(9) . . ?
O2A Cl1A O3A 114.1(6) . . ?
O4A Cl1A O3A 106.4(5) . . ?
O2A Cl1A O1A 115.4(7) . . ?
O4A Cl1A O1A 101.6(5) . . ?
O3A Cl1A O1A 107.6(4) . . ?
O2B Cl1B O1B 109.2(4) . . ?
O2B Cl1B O4B 111.8(3) . . ?
O1B Cl1B O4B 109.5(3) . . ?
O2B Cl1B O3B 107.6(3) . . ?
O1B Cl1B O3B 109.5(3) . . ?
O4B Cl1B O3B 109.3(3) . . ?
O3C Cl1C O2C 108.8(3) . . ?
O3C Cl1C O1C 110.4(3) . . ?
O2C Cl1C O1C 110.7(3) . . ?
O3C Cl1C O4C 108.6(3) . . ?
O2C Cl1C O4C 109.2(3) . . ?
O1C Cl1C O4C 109.0(3) . . ?
O8 Cl2 O7 102.1(10) . . ?
O8 Cl2 O6 113.8(6) . . ?
O7 Cl2 O6 107.6(6) . . ?
O8 Cl2 O5 118.3(8) . . ?
O7 Cl2 O5 101.6(6) . . ?
O6 Cl2 O5 111.6(5) . . ?
O5A Cl2A O7A 113.8(4) . . ?
O5A Cl2A O6A 105.4(4) . . ?
O7A Cl2A O6A 109.7(5) . . ?
O5A Cl2A O8A 108.4(4) . . ?
O7A Cl2A O8A 111.8(4) . . ?
O6A Cl2A O8A 107.3(5) . . ?
O8B Cl2B O6B 110.7(7) . . ?
O8B Cl2B O5B 106.6(6) . . ?
O6B Cl2B O5B 110.9(8) . . ?
O8B Cl2B O7B 110.7(4) . . ?
O6B Cl2B O7B 110.6(4) . . ?
O5B Cl2B O7B 107.2(4) . . ?
O6C Cl2C O8C 111.6(4) . . ?
O6C Cl2C O5C 112.7(5) . . ?
O8C Cl2C O5C 109.3(4) . . ?
O6C Cl2C O7C 107.6(5) . . ?
O8C Cl2C O7C 106.4(4) . . ?
O5C Cl2C O7C 109.0(4) . . ?
C9 S1 C8 102.3(3) . . ?
C9 S1 Zn1 99.6(2) . . ?
C8 S1 Zn1 97.3(2) . . ?
C8A S1A C9A 102.0(3) . . ?
C8A S1A Zn2 96.41(18) . . ?
C9A S1A Zn2 104.0(3) . . ?
C9B S1B C8B 102.1(4) . . ?
C9B S1B Zn3 103.3(3) . . ?
C8B S1B Zn3 96.6(2) . . ?
C9C S1C C8C 100.1(4) . . ?
C9C S1C Zn4 104.1(3) . . ?
C8C S1C Zn4 95.4(2) . . ?
C12 S2 C11 101.3(3) . . ?
C12 S2 Zn1 104.4(3) . . ?
C11 S2 Zn1 95.75(18) . . ?
C12A S2A C11A 101.4(3) . . ?
C12A S2A Zn2 98.8(2) . . ?
C11A S2A Zn2 98.3(2) . . ?
C12B S2B C11B 101.2(4) . . ?
C12B S2B Zn3 99.8(3) . . ?
C11B S2B Zn3 98.2(3) . . ?
C11C S2C C12C 101.0(4) . . ?
C11C S2C Zn4 96.9(3) . . ?
C12C S2C Zn4 102.3(3) . . ?
C1 N1 H1A 120 . . ?
C1 N1 H1B 120 . . ?
H1A N1 H1B 120 . . ?
C1A N1A H1A1 120 . . ?
C1A N1A H1A2 120 . . ?
H1A1 N1A H1A2 120 . . ?
C1B N1B H1B1 120 . . ?
C1B N1B H1B2 120 . . ?
H1B1 N1B H1B2 120 . . ?
C1C N1C H1C1 120 . . ?
C1C N1C H1C2 120 . . ?
H1C1 N1C H1C2 120 . . ?
C1 N2 C5 118.2(5) . . ?
C1 N2 Zn1 128.7(4) . . ?
C5 N2 Zn1 113.1(4) . . ?
C1A N2A C5A 119.0(5) . . ?
C1A N2A Zn2 127.6(4) . . ?
C5A N2A Zn2 113.3(4) . . ?
C1B N2B C5B 118.1(6) . . ?
C1B N2B Zn3 128.3(4) . . ?
C5B N2B Zn3 113.6(5) . . ?
C1C N2C C5C 116.7(5) . . ?
C1C N2C Zn4 129.5(4) . . ?
C5C N2C Zn4 113.7(4) . . ?
C6 N3 C7 111.7(5) . . ?
C6 N3 C10 109.9(5) . . ?
C7 N3 C10 111.5(5) . . ?
C6 N3 Zn1 102.1(3) . . ?
C7 N3 Zn1 113.6(4) . . ?
C10 N3 Zn1 107.5(3) . . ?
C7A N3A C6A 110.6(4) . . ?
C7A N3A C10A 111.5(5) . . ?
C6A N3A C10A 110.7(5) . . ?
C7A N3A Zn2 109.7(3) . . ?
C6A N3A Zn2 102.0(3) . . ?
C10A N3A Zn2 111.9(3) . . ?
C10B N3B C6B 111.2(5) . . ?
C10B N3B C7B 112.6(5) . . ?
C6B N3B C7B 109.5(5) . . ?
C10B N3B Zn3 112.5(4) . . ?
C6B N3B Zn3 102.1(4) . . ?
C7B N3B Zn3 108.3(4) . . ?
C7C N3C C6C 110.5(5) . . ?
C7C N3C C10C 111.2(5) . . ?
C6C N3C C10C 110.6(5) . . ?
C7C N3C Zn4 108.3(4) . . ?
C6C N3C Zn4 103.0(4) . . ?
C10C N3C Zn4 112.9(4) . . ?
C13 N4 Zn1 173.4(5) . . ?
C13A N4A Zn2 174.2(5) . . ?
C13B N4B Zn3 168.6(6) . . ?
C13C N4C Zn4 174.0(6) . . ?
N2 C1 N1 117.9(6) . . ?
N2 C1 C2 121.5(6) . . ?
N1 C1 C2 120.6(7) . . ?
N2A C1A N1A 120.2(6) . . ?
N2A C1A C2A 121.3(6) . . ?
N1A C1A C2A 118.5(7) . . ?
N2B C1B N1B 119.1(6) . . ?
N2B C1B C2B 121.0(7) . . ?
N1B C1B C2B 119.8(8) . . ?
N1C C1C N2C 119.4(6) . . ?
N1C C1C C2C 119.6(6) . . ?
N2C C1C C2C 121.0(6) . . ?
C3 C2 C1 119.4(8) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C3A C2A C1A 119.3(7) . . ?
C3A C2A H2A 120.3 . . ?
C1A C2A H2A 120.3 . . ?
C3B C2B C1B 118.5(8) . . ?
C3B C2B H2B 120.8 . . ?
C1B C2B H2B 120.8 . . ?
C3C C2C C1C 119.6(7) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C2 C3 C4 119.7(7) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C2A C3A C4A 118.3(7) . . ?
C2A C3A H3A 120.9 . . ?
C4A C3A H3A 120.9 . . ?
C2B C3B C4B 119.7(7) . . ?
C2B C3B H3B 120.2 . . ?
C4B C3B H3B 120.2 . . ?
C2C C3C C4C 120.3(6) . . ?
C2C C3C H3C 119.8 . . ?
C4C C3C H3C 119.8 . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C5A C4A C3A 121.0(6) . . ?
C5A C4A H4A 119.5 . . ?
C3A C4A H4A 119.5 . . ?
C5B C4B C3B 119.5(7) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C5C C4C C3C 118.6(6) . . ?
C5C C4C H4C 120.7 . . ?
C3C C4C H4C 120.7 . . ?
C4 C5 N2 122.5(7) . . ?
C4 C5 C6 121.1(6) . . ?
N2 C5 C6 116.4(5) . . ?
N2A C5A C4A 121.0(7) . . ?
N2A C5A C6A 117.0(5) . . ?
C4A C5A C6A 121.9(6) . . ?
C4B C5B N2B 123.0(8) . . ?
C4B C5B C6B 120.1(7) . . ?
N2B C5B C6B 116.9(6) . . ?
C4C C5C N2C 123.6(6) . . ?
C4C C5C C6C 120.2(6) . . ?
N2C C5C C6C 116.2(5) . . ?
N3 C6 C5 113.2(5) . . ?
N3 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
N3 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
N3A C6A C5A 110.9(5) . . ?
N3A C6A H6A1 109.5 . . ?
C5A C6A H6A1 109.5 . . ?
N3A C6A H6A2 109.5 . . ?
C5A C6A H6A2 109.5 . . ?
H6A1 C6A H6A2 108 . . ?
N3B C6B C5B 112.1(6) . . ?
N3B C6B H6B1 109.2 . . ?
C5B C6B H6B1 109.2 . . ?
N3B C6B H6B2 109.2 . . ?
C5B C6B H6B2 109.2 . . ?
H6B1 C6B H6B2 107.9 . . ?
N3C C6C C5C 112.5(5) . . ?
N3C C6C H6C1 109.1 . . ?
C5C C6C H6C1 109.1 . . ?
N3C C6C H6C2 109.1 . . ?
C5C C6C H6C2 109.1 . . ?
H6C1 C6C H6C2 107.8 . . ?
N3 C7 C8 112.4(5) . . ?
N3 C7 H7A 109.1 . . ?
C8 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C8 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N3A C7A C8A 111.5(4) . . ?
N3A C7A H7A1 109.3 . . ?
C8A C7A H7A1 109.3 . . ?
N3A C7A H7A2 109.3 . . ?
C8A C7A H7A2 109.3 . . ?
H7A1 C7A H7A2 108 . . ?
N3B C7B C8B 111.7(6) . . ?
N3B C7B H7B1 109.3 . . ?
C8B C7B H7B1 109.3 . . ?
N3B C7B H7B2 109.3 . . ?
C8B C7B H7B2 109.3 . . ?
H7B1 C7B H7B2 107.9 . . ?
N3C C7C C8C 111.8(5) . . ?
N3C C7C H7C1 109.3 . . ?
C8C C7C H7C1 109.3 . . ?
N3C C7C H7C2 109.3 . . ?
C8C C7C H7C2 109.3 . . ?
H7C1 C7C H7C2 107.9 . . ?
C7 C8 S1 114.0(4) . . ?
C7 C8 H8A 108.7 . . ?
S1 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
S1 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?
C7A C8A S1A 114.4(4) . . ?
C7A C8A H8A1 108.7 . . ?
S1A C8A H8A1 108.7 . . ?
C7A C8A H8A2 108.7 . . ?
S1A C8A H8A2 108.7 . . ?
H8A1 C8A H8A2 107.6 . . ?
C7B C8B S1B 113.0(5) . . ?
C7B C8B H8B1 109 . . ?
S1B C8B H8B1 109 . . ?
C7B C8B H8B2 109 . . ?
S1B C8B H8B2 109 . . ?
H8B1 C8B H8B2 107.8 . . ?
C7C C8C S1C 113.9(5) . . ?
C7C C8C H8C1 108.8 . . ?
S1C C8C H8C1 108.8 . . ?
C7C C8C H8C2 108.8 . . ?
S1C C8C H8C2 108.8 . . ?
H8C1 C8C H8C2 107.7 . . ?
S1 C9 H9A 109.5 . . ?
S1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
S1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
S1A C9A H9A1 109.5 . . ?
S1A C9A H9A2 109.5 . . ?
H9A1 C9A H9A2 109.5 . . ?
S1A C9A H9A3 109.5 . . ?
H9A1 C9A H9A3 109.5 . . ?
H9A2 C9A H9A3 109.5 . . ?
S1B C9B H9B1 109.5 . . ?
S1B C9B H9B2 109.5 . . ?
H9B1 C9B H9B2 109.5 . . ?
S1B C9B H9B3 109.5 . . ?
H9B1 C9B H9B3 109.5 . . ?
H9B2 C9B H9B3 109.5 . . ?
S1C C9C H9C1 109.5 . . ?
S1C C9C H9C2 109.5 . . ?
H9C1 C9C H9C2 109.5 . . ?
S1C C9C H9C3 109.5 . . ?
H9C1 C9C H9C3 109.5 . . ?
H9C2 C9C H9C3 109.5 . . ?
N3 C10 C11 112.3(4) . . ?
N3 C10 H10A 109.2 . . ?
C11 C10 H10A 109.2 . . ?
N3 C10 H10B 109.2 . . ?
C11 C10 H10B 109.2 . . ?
H10A C10 H10B 107.9 . . ?
N3A C10A C11A 114.3(5) . . ?
N3A C10A H10C 108.7 . . ?
C11A C10A H10C 108.7 . . ?
N3A C10A H10D 108.7 . . ?
C11A C10A H10D 108.7 . . ?
H10C C10A H10D 107.6 . . ?
N3B C10B C11B 112.6(6) . . ?
N3B C10B H10E 109.1 . . ?
C11B C10B H10E 109.1 . . ?
N3B C10B H10F 109.1 . . ?
C11B C10B H10F 109.1 . . ?
H10E C10B H10F 107.8 . . ?
N3C C10C C11C 112.1(6) . . ?
N3C C10C H10G 109.2 . . ?
C11C C10C H10G 109.2 . . ?
N3C C10C H10H 109.2 . . ?
C11C C10C H10H 109.2 . . ?
H10G C10C H10H 107.9 . . ?
C10 C11 S2 112.7(4) . . ?
C10 C11 H11A 109.1 . . ?
S2 C11 H11A 109.1 . . ?
C10 C11 H11B 109.1 . . ?
S2 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C10A C11A S2A 113.8(4) . . ?
C10A C11A H11C 108.8 . . ?
S2A C11A H11C 108.8 . . ?
C10A C11A H11D 108.8 . . ?
S2A C11A H11D 108.8 . . ?
H11C C11A H11D 107.7 . . ?
C10B C11B S2B 113.6(5) . . ?
C10B C11B H11E 108.8 . . ?
S2B C11B H11E 108.8 . . ?
C10B C11B H11F 108.8 . . ?
S2B C11B H11F 108.8 . . ?
H11E C11B H11F 107.7 . . ?
C10C C11C S2C 114.0(5) . . ?
C10C C11C H11G 108.8 . . ?
S2C C11C H11G 108.8 . . ?
C10C C11C H11H 108.8 . . ?
S2C C11C H11H 108.8 . . ?
H11G C11C H11H 107.7 . . ?
S2 C12 H12A 109.5 . . ?
S2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
S2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
S2A C12A H12D 109.5 . . ?
S2A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
S2A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
S2B C12B H12G 109.5 . . ?
S2B C12B H12H 109.5 . . ?
H12G C12B H12H 109.5 . . ?
S2B C12B H12I 109.5 . . ?
H12G C12B H12I 109.5 . . ?
H12H C12B H12I 109.5 . . ?
S2C C12C H12J 109.5 . . ?
S2C C12C H12K 109.5 . . ?
H12J C12C H12K 109.5 . . ?
S2C C12C H12L 109.5 . . ?
H12J C12C H12L 109.5 . . ?
H12K C12C H12L 109.5 . . ?
N4 C13 C14 176.7(7) . . ?
N4A C13A C14A 177.8(7) . . ?
N4B C13B C14B 177.5(8) . . ?
N4C C13C C14C 176.1(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C13B C14B H14G 109.5 . . ?
C13B C14B H14H 109.5 . . ?
H14G C14B H14H 109.5 . . ?
C13B C14B H14I 109.5 . . ?
H14G C14B H14I 109.5 . . ?
H14H C14B H14I 109.5 . . ?
C13C C14C H14J 109.5 . . ?
C13C C14C H14K 109.5 . . ?
H14J C14C H14K 109.5 . . ?
C13C C14C H14L 109.5 . . ?
H14J C14C H14L 109.5 . . ?
H14K C14C H14L 109.5 . . ?
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 2.047(5) . ?
Zn1 N4 2.123(5) . ?
Zn1 N3 2.204(4) . ?
Zn1 S1 2.4188(18) . ?
Zn1 S2 2.4522(15) . ?
Zn2 N2A 2.027(5) . ?
Zn2 N4A 2.153(5) . ?
Zn2 N3A 2.207(4) . ?
Zn2 S2A 2.4143(18) . ?
Zn2 S1A 2.4476(15) . ?
Zn3 N2B 2.030(5) . ?
Zn3 N3B 2.186(5) . ?
Zn3 N4B 2.194(6) . ?
Zn3 S2B 2.3927(19) . ?
Zn3 S1B 2.4370(16) . ?
Zn4 N2C 2.038(5) . ?
Zn4 N4C 2.150(6) . ?
Zn4 N3C 2.184(5) . ?
Zn4 S2C 2.407(2) . ?
Zn4 S1C 2.4351(17) . ?
Cl1 O1 1.410(5) . ?
Cl1 O2 1.423(5) . ?
Cl1 O3 1.428(5) . ?
Cl1 O4 1.436(5) . ?
Cl1A O2A 1.286(8) . ?
Cl1A O4A 1.374(7) . ?
Cl1A O3A 1.395(6) . ?
Cl1A O1A 1.437(6) . ?
Cl1B O2B 1.412(5) . ?
Cl1B O1B 1.421(4) . ?
Cl1B O4B 1.422(5) . ?
Cl1B O3B 1.424(5) . ?
Cl1C O3C 1.402(5) . ?
Cl1C O2C 1.428(4) . ?
Cl1C O1C 1.435(5) . ?
Cl1C O4C 1.436(4) . ?
Cl2 O8 1.275(8) . ?
Cl2 O7 1.360(10) . ?
Cl2 O6 1.368(6) . ?
Cl2 O5 1.435(7) . ?
Cl2A O5A 1.397(5) . ?
Cl2A O7A 1.400(6) . ?
Cl2A O6A 1.435(6) . ?
Cl2A O8A 1.444(6) . ?
Cl2B O8B 1.350(6) . ?
Cl2B O6B 1.358(7) . ?
Cl2B O5B 1.368(8) . ?
Cl2B O7B 1.429(5) . ?
Cl2C O6C 1.392(6) . ?
Cl2C O8C 1.414(6) . ?
Cl2C O5C 1.427(6) . ?
Cl2C O7C 1.457(6) . ?
S1 C9 1.803(6) . ?
S1 C8 1.810(6) . ?
S1A C8A 1.797(6) . ?
S1A C9A 1.802(7) . ?
S1B C9B 1.788(7) . ?
S1B C8B 1.808(7) . ?
S1C C9C 1.790(8) . ?
S1C C8C 1.798(7) . ?
S2 C12 1.806(8) . ?
S2 C11 1.814(6) . ?
S2A C12A 1.805(6) . ?
S2A C11A 1.810(6) . ?
S2B C12B 1.781(7) . ?
S2B C11B 1.794(8) . ?
S2C C11C 1.807(7) . ?
S2C C12C 1.808(8) . ?
N1 C1 1.368(8) . ?
N1 H1A 0.88 . ?
N1 H1B 0.88 . ?
N1A C1A 1.359(8) . ?
N1A H1A1 0.88 . ?
N1A H1A2 0.88 . ?
N1B C1B 1.350(9) . ?
N1B H1B1 0.88 . ?
N1B H1B2 0.88 . ?
N1C C1C 1.347(8) . ?
N1C H1C1 0.88 . ?
N1C H1C2 0.88 . ?
N2 C1 1.339(8) . ?
N2 C5 1.366(7) . ?
N2A C1A 1.342(8) . ?
N2A C5A 1.369(7) . ?
N2B C1B 1.342(9) . ?
N2B C5B 1.350(8) . ?
N2C C1C 1.359(8) . ?
N2C C5C 1.372(7) . ?
N3 C6 1.464(7) . ?
N3 C7 1.467(8) . ?
N3 C10 1.478(7) . ?
N3A C7A 1.470(7) . ?
N3A C6A 1.477(7) . ?
N3A C10A 1.494(8) . ?
N3B C10B 1.481(9) . ?
N3B C6B 1.485(8) . ?
N3B C7B 1.492(8) . ?
N3C C7C 1.467(8) . ?
N3C C6C 1.480(7) . ?
N3C C10C 1.487(8) . ?
N4 C13 1.128(7) . ?
N4A C13A 1.132(7) . ?
N4B C13B 1.129(7) . ?
N4C C13C 1.129(8) . ?
C1 C2 1.398(9) . ?
C1A C2A 1.416(9) . ?
C1B C2B 1.435(10) . ?
C1C C2C 1.408(9) . ?
C2 C3 1.331(10) . ?
C2 H2 0.95 . ?
C2A C3A 1.378(10) . ?
C2A H2A 0.95 . ?
C2B C3B 1.341(11) . ?
C2B H2B 0.95 . ?
C2C C3C 1.345(10) . ?
C2C H2C 0.95 . ?
C3 C4 1.416(10) . ?
C3 H3 0.95 . ?
C3A C4A 1.382(10) . ?
C3A H3A 0.95 . ?
C3B C4B 1.391(12) . ?
C3B H3B 0.95 . ?
C3C C4C 1.372(10) . ?
C3C H3C 0.95 . ?
C4 C5 1.342(8) . ?
C4 H4 0.95 . ?
C4A C5A 1.372(8) . ?
C4A H4A 0.95 . ?
C4B C5B 1.344(9) . ?
C4B H4B 0.95 . ?
C4C C5C 1.355(9) . ?
C4C H4C 0.95 . ?
C5 C6 1.515(9) . ?
C5A C6A 1.496(9) . ?
C5B C6B 1.488(10) . ?
C5C C6C 1.504(9) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C6C H6C1 0.99 . ?
C6C H6C2 0.99 . ?
C7 C8 1.530(8) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C7A C8A 1.521(7) . ?
C7A H7A1 0.99 . ?
C7A H7A2 0.99 . ?
C7B C8B 1.516(8) . ?
C7B H7B1 0.99 . ?
C7B H7B2 0.99 . ?
C7C C8C 1.508(9) . ?
C7C H7C1 0.99 . ?
C7C H7C2 0.99 . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C8B H8B1 0.99 . ?
C8B H8B2 0.99 . ?
C8C H8C1 0.99 . ?
C8C H8C2 0.99 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C9A H9A1 0.98 . ?
C9A H9A2 0.98 . ?
C9A H9A3 0.98 . ?
C9B H9B1 0.98 . ?
C9B H9B2 0.98 . ?
C9B H9B3 0.98 . ?
C9C H9C1 0.98 . ?
C9C H9C2 0.98 . ?
C9C H9C3 0.98 . ?
C10 C11 1.524(7) . ?
C10 H10A 0.99 . ?
C10 H10B 0.99 . ?
C10A C11A 1.510(8) . ?
C10A H10C 0.99 . ?
C10A H10D 0.99 . ?
C10B C11B 1.519(10) . ?
C10B H10E 0.99 . ?
C10B H10F 0.99 . ?
C10C C11C 1.498(10) . ?
C10C H10G 0.99 . ?
C10C H10H 0.99 . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C11A H11C 0.99 . ?
C11A H11D 0.99 . ?
C11B H11E 0.99 . ?
C11B H11F 0.99 . ?
C11C H11G 0.99 . ?
C11C H11H 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C12A H12D 0.98 . ?
C12A H12E 0.98 . ?
C12A H12F 0.98 . ?
C12B H12G 0.98 . ?
C12B H12H 0.98 . ?
C12B H12I 0.98 . ?
C12C H12J 0.98 . ?
C12C H12K 0.98 . ?
C12C H12L 0.98 . ?
C13 C14 1.441(8) . ?
C13A C14A 1.458(8) . ?
C13B C14B 1.465(9) . ?
C13C C14C 1.447(9) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C14A H14D 0.98 . ?
C14A H14E 0.98 . ?
C14A H14F 0.98 . ?
C14B H14G 0.98 . ?
C14B H14H 0.98 . ?
C14B H14I 0.98 . ?
C14C H14J 0.98 . ?
C14C H14K 0.98 . ?
C14C H14L 0.98 . ?
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 H1B O1 0.88 2.09 2.934(8) 160.8 1_545
N1A H1A2 O1A 0.88 2 2.866(9) 169.3 3_554
N1B H1B2 O1B 0.88 2.47 3.300(9) 156.7 .
N1C H1C2 O1C 0.88 2.18 3.054(8) 171.7 2_565
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 166.6(3) . . . . ?
N4 Zn1 S1 C9 -80.4(2) . . . . ?
N3 Zn1 S1 C9 94.5(2) . . . . ?
S2 Zn1 S1 C9 11.8(2) . . . . ?
N2 Zn1 S1 C8 62.7(3) . . . . ?
N4 Zn1 S1 C8 175.7(2) . . . . ?
N3 Zn1 S1 C8 -9.4(2) . . . . ?
S2 Zn1 S1 C8 -92.1(2) . . . . ?
N2A Zn2 S1A C8A 80.7(3) . . . . ?
N4A Zn2 S1A C8A -170.6(3) . . . . ?
N3A Zn2 S1A C8A 2.3(3) . . . . ?
S2A Zn2 S1A C8A -79.5(2) . . . . ?
N2A Zn2 S1A C9A -23.4(3) . . . . ?
N4A Zn2 S1A C9A 85.3(3) . . . . ?
N3A Zn2 S1A C9A -101.8(3) . . . . ?
S2A Zn2 S1A C9A 176.4(3) . . . . ?
N2B Zn3 S1B C9B -24.2(3) . . . . ?
N3B Zn3 S1B C9B -103.1(3) . . . . ?
N4B Zn3 S1B C9B 85.1(3) . . . . ?
S2B Zn3 S1B C9B 174.9(3) . . . . ?
N2B Zn3 S1B C8B 80.0(3) . . . . ?
N3B Zn3 S1B C8B 1.0(3) . . . . ?
N4B Zn3 S1B C8B -170.8(3) . . . . ?
S2B Zn3 S1B C8B -80.9(3) . . . . ?
N2C Zn4 S1C C9C -20.8(3) . . . . ?
N4C Zn4 S1C C9C 86.3(3) . . . . ?
N3C Zn4 S1C C9C -99.6(3) . . . . ?
S2C Zn4 S1C C9C 178.0(3) . . . . ?
N2C Zn4 S1C C8C 81.0(3) . . . . ?
N4C Zn4 S1C C8C -171.8(3) . . . . ?
N3C Zn4 S1C C8C 2.2(3) . . . . ?
S2C Zn4 S1C C8C -80.1(3) . . . . ?
N2 Zn1 S2 C12 21.5(3) . . . . ?
N4 Zn1 S2 C12 -85.9(3) . . . . ?
N3 Zn1 S2 C12 100.7(3) . . . . ?
S1 Zn1 S2 C12 -177.2(2) . . . . ?
N2 Zn1 S2 C11 -81.7(3) . . . . ?
N4 Zn1 S2 C11 170.9(3) . . . . ?
N3 Zn1 S2 C11 -2.5(3) . . . . ?
S1 Zn1 S2 C11 79.5(2) . . . . ?
N2A Zn2 S2A C12A -168.2(3) . . . . ?
N4A Zn2 S2A C12A 75.6(3) . . . . ?
N3A Zn2 S2A C12A -95.7(2) . . . . ?
S1A Zn2 S2A C12A -14.1(2) . . . . ?
N2A Zn2 S2A C11A -65.2(3) . . . . ?
N4A Zn2 S2A C11A 178.6(2) . . . . ?
N3A Zn2 S2A C11A 7.3(2) . . . . ?
S1A Zn2 S2A C11A 88.8(2) . . . . ?
N2B Zn3 S2B C12B -169.9(3) . . . . ?
N3B Zn3 S2B C12B -95.3(3) . . . . ?
N4B Zn3 S2B C12B 76.3(3) . . . . ?
S1B Zn3 S2B C12B -13.1(3) . . . . ?
N2B Zn3 S2B C11B -67.0(3) . . . . ?
N3B Zn3 S2B C11B 7.7(3) . . . . ?
N4B Zn3 S2B C11B 179.3(3) . . . . ?
S1B Zn3 S2B C11B 89.9(3) . . . . ?
N2C Zn4 S2C C11C -63.2(3) . . . . ?
N4C Zn4 S2C C11C -173.2(3) . . . . ?
N3C Zn4 S2C C11C 9.7(3) . . . . ?
S1C Zn4 S2C C11C 92.6(3) . . . . ?
N2C Zn4 S2C C12C -166.1(3) . . . . ?
N4C Zn4 S2C C12C 83.9(3) . . . . ?
N3C Zn4 S2C C12C -93.2(3) . . . . ?
S1C Zn4 S2C C12C -10.3(3) . . . . ?
N4 Zn1 N2 C1 16.1(5) . . . . ?
N3 Zn1 N2 C1 -163.7(5) . . . . ?
S1 Zn1 N2 C1 123.0(5) . . . . ?
S2 Zn1 N2 C1 -81.6(5) . . . . ?
N4 Zn1 N2 C5 -162.1(4) . . . . ?
N3 Zn1 N2 C5 18.2(4) . . . . ?
S1 Zn1 N2 C5 -55.2(4) . . . . ?
S2 Zn1 N2 C5 100.3(4) . . . . ?
N4A Zn2 N2A C1A -15.3(5) . . . . ?
N3A Zn2 N2A C1A 161.2(5) . . . . ?
S2A Zn2 N2A C1A -124.6(5) . . . . ?
S1A Zn2 N2A C1A 80.2(5) . . . . ?
N4A Zn2 N2A C5A 166.9(4) . . . . ?
N3A Zn2 N2A C5A -16.6(4) . . . . ?
S2A Zn2 N2A C5A 57.6(4) . . . . ?
S1A Zn2 N2A C5A -97.6(4) . . . . ?
N3B Zn3 N2B C1B 164.7(5) . . . . ?
N4B Zn3 N2B C1B -13.5(5) . . . . ?
S2B Zn3 N2B C1B -119.2(5) . . . . ?
S1B Zn3 N2B C1B 83.5(5) . . . . ?
N3B Zn3 N2B C5B -13.4(4) . . . . ?
N4B Zn3 N2B C5B 168.4(4) . . . . ?
S2B Zn3 N2B C5B 62.6(4) . . . . ?
S1B Zn3 N2B C5B -94.7(4) . . . . ?
N4C Zn4 N2C C1C -15.8(5) . . . . ?
N3C Zn4 N2C C1C 165.9(5) . . . . ?
S2C Zn4 N2C C1C -119.8(5) . . . . ?
S1C Zn4 N2C C1C 84.3(5) . . . . ?
N4C Zn4 N2C C5C 161.1(4) . . . . ?
N3C Zn4 N2C C5C -17.2(4) . . . . ?
S2C Zn4 N2C C5C 57.1(4) . . . . ?
S1C Zn4 N2C C5C -98.9(4) . . . . ?
N2 Zn1 N3 C6 -30.5(4) . . . . ?
N4 Zn1 N3 C6 151.4(13) . . . . ?
S1 Zn1 N3 C6 106.1(3) . . . . ?
S2 Zn1 N3 C6 -140.6(3) . . . . ?
N2 Zn1 N3 C7 -150.9(4) . . . . ?
N4 Zn1 N3 C7 30.9(16) . . . . ?
S1 Zn1 N3 C7 -14.3(4) . . . . ?
S2 Zn1 N3 C7 99.0(4) . . . . ?
N2 Zn1 N3 C10 85.1(4) . . . . ?
N4 Zn1 N3 C10 -93.0(15) . . . . ?
S1 Zn1 N3 C10 -138.2(4) . . . . ?
S2 Zn1 N3 C10 -24.9(3) . . . . ?
N2A Zn2 N3A C7A -85.8(4) . . . . ?
N4A Zn2 N3A C7A 73.4(13) . . . . ?
S2A Zn2 N3A C7A 139.4(4) . . . . ?
S1A Zn2 N3A C7A 24.3(4) . . . . ?
N2A Zn2 N3A C6A 31.5(4) . . . . ?
N4A Zn2 N3A C6A -169.3(10) . . . . ?
S2A Zn2 N3A C6A -103.3(3) . . . . ?
S1A Zn2 N3A C6A 141.6(3) . . . . ?
N2A Zn2 N3A C10A 149.9(4) . . . . ?
N4A Zn2 N3A C10A -50.9(13) . . . . ?
S2A Zn2 N3A C10A 15.1(3) . . . . ?
S1A Zn2 N3A C10A -100.0(4) . . . . ?
N2B Zn3 N3B C10B 147.4(4) . . . . ?
N4B Zn3 N3B C10B -42.9(14) . . . . ?
S2B Zn3 N3B C10B 16.0(4) . . . . ?
S1B Zn3 N3B C10B -99.2(4) . . . . ?
N2B Zn3 N3B C6B 28.1(4) . . . . ?
N4B Zn3 N3B C6B -162.2(11) . . . . ?
S2B Zn3 N3B C6B -103.3(4) . . . . ?
S1B Zn3 N3B C6B 141.5(4) . . . . ?
N2B Zn3 N3B C7B -87.5(5) . . . . ?
N4B Zn3 N3B C7B 82.3(14) . . . . ?
S2B Zn3 N3B C7B 141.2(4) . . . . ?
S1B Zn3 N3B C7B 25.9(4) . . . . ?
N2C Zn4 N3C C7C -87.4(4) . . . . ?
N4C Zn4 N3C C7C 109(2) . . . . ?
S2C Zn4 N3C C7C 137.8(4) . . . . ?
S1C Zn4 N3C C7C 24.8(4) . . . . ?
N2C Zn4 N3C C6C 29.7(4) . . . . ?
N4C Zn4 N3C C6C -134(2) . . . . ?
S2C Zn4 N3C C6C -105.1(4) . . . . ?
S1C Zn4 N3C C6C 141.9(4) . . . . ?
N2C Zn4 N3C C10C 149.1(4) . . . . ?
N4C Zn4 N3C C10C -15(2) . . . . ?
S2C Zn4 N3C C10C 14.2(4) . . . . ?
S1C Zn4 N3C C10C -98.7(4) . . . . ?
N2 Zn1 N4 C13 -148(5) . . . . ?
N3 Zn1 N4 C13 30(6) . . . . ?
S1 Zn1 N4 C13 75(5) . . . . ?
S2 Zn1 N4 C13 -38(5) . . . . ?
N2A Zn2 N4A C13A 151(5) . . . . ?
N3A Zn2 N4A C13A -7(6) . . . . ?
S2A Zn2 N4A C13A -73(5) . . . . ?
S1A Zn2 N4A C13A 42(5) . . . . ?
N2B Zn3 N4B C13B 168(3) . . . . ?
N3B Zn3 N4B C13B -1(4) . . . . ?
S2B Zn3 N4B C13B -60(3) . . . . ?
S1B Zn3 N4B C13B 55(3) . . . . ?
N2C Zn4 N4C C13C 173(6) . . . . ?
N3C Zn4 N4C C13C -23(7) . . . . ?
S2C Zn4 N4C C13C -52(6) . . . . ?
S1C Zn4 N4C C13C 60(6) . . . . ?
C5 N2 C1 N1 -176.1(5) . . . . ?
Zn1 N2 C1 N1 5.9(8) . . . . ?
C5 N2 C1 C2 3.4(8) . . . . ?
Zn1 N2 C1 C2 -174.6(4) . . . . ?
C5A N2A C1A N1A 176.6(6) . . . . ?
Zn2 N2A C1A N1A -1.1(9) . . . . ?
C5A N2A C1A C2A -3.3(9) . . . . ?
Zn2 N2A C1A C2A 179.0(4) . . . . ?
C5B N2B C1B N1B 178.6(6) . . . . ?
Zn3 N2B C1B N1B 0.5(9) . . . . ?
C5B N2B C1B C2B -1.6(9) . . . . ?
Zn3 N2B C1B C2B -179.7(4) . . . . ?
C5C N2C C1C N1C 175.2(5) . . . . ?
Zn4 N2C C1C N1C -8.0(8) . . . . ?
C5C N2C C1C C2C -2.6(8) . . . . ?
Zn4 N2C C1C C2C 174.2(4) . . . . ?
N2 C1 C2 C3 -3.1(10) . . . . ?
N1 C1 C2 C3 176.3(6) . . . . ?
N2A C1A C2A C3A 1.8(10) . . . . ?
N1A C1A C2A C3A -178.1(6) . . . . ?
N2B C1B C2B C3B 4.0(10) . . . . ?
N1B C1B C2B C3B -176.2(7) . . . . ?
N1C C1C C2C C3C -175.8(6) . . . . ?
N2C C1C C2C C3C 2.0(9) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C1A C2A C3A C4A 1.0(10) . . . . ?
C1B C2B C3B C4B -2.0(10) . . . . ?
C1C C2C C3C C4C 1.1(10) . . . . ?
C2 C3 C4 C5 3.0(10) . . . . ?
C2A C3A C4A C5A -2.2(10) . . . . ?
C2B C3B C4B C5B -2.4(11) . . . . ?
C2C C3C C4C C5C -3.4(10) . . . . ?
C3 C4 C5 N2 -2.8(9) . . . . ?
C3 C4 C5 C6 176.2(5) . . . . ?
C1 N2 C5 C4 -0.4(8) . . . . ?
Zn1 N2 C5 C4 177.9(5) . . . . ?
C1 N2 C5 C6 -179.4(5) . . . . ?
Zn1 N2 C5 C6 -1.1(6) . . . . ?
C1A N2A C5A C4A 2.2(8) . . . . ?
Zn2 N2A C5A C4A -179.8(4) . . . . ?
C1A N2A C5A C6A 179.0(5) . . . . ?
Zn2 N2A C5A C6A -3.0(6) . . . . ?
C3A C4A C5A N2A 0.6(9) . . . . ?
C3A C4A C5A C6A -176.0(6) . . . . ?
C3B C4B C5B N2B 5.1(10) . . . . ?
C3B C4B C5B C6B -173.8(6) . . . . ?
C1B N2B C5B C4B -3.0(9) . . . . ?
Zn3 N2B C5B C4B 175.4(5) . . . . ?
C1B N2B C5B C6B 175.9(5) . . . . ?
Zn3 N2B C5B C6B -5.8(7) . . . . ?
C3C C4C C5C N2C 2.8(9) . . . . ?
C3C C4C C5C C6C -174.1(6) . . . . ?
C1C N2C C5C C4C 0.2(8) . . . . ?
Zn4 N2C C5C C4C -177.1(5) . . . . ?
C1C N2C C5C C6C 177.2(5) . . . . ?
Zn4 N2C C5C C6C -0.1(6) . . . . ?
C7 N3 C6 C5 160.2(5) . . . . ?
C10 N3 C6 C5 -75.4(6) . . . . ?
Zn1 N3 C6 C5 38.5(5) . . . . ?
C4 C5 C6 N3 152.9(5) . . . . ?
N2 C5 C6 N3 -28.1(7) . . . . ?
C7A N3A C6A C5A 75.5(6) . . . . ?
C10A N3A C6A C5A -160.4(4) . . . . ?
Zn2 N3A C6A C5A -41.2(5) . . . . ?
N2A C5A C6A N3A 32.7(7) . . . . ?
C4A C5A C6A N3A -150.5(5) . . . . ?
C10B N3B C6B C5B -158.9(5) . . . . ?
C7B N3B C6B C5B 76.0(7) . . . . ?
Zn3 N3B C6B C5B -38.7(6) . . . . ?
C4B C5B C6B N3B -148.4(6) . . . . ?
N2B C5B C6B N3B 32.7(8) . . . . ?
C7C N3C C6C C5C 77.5(6) . . . . ?
C10C N3C C6C C5C -158.9(5) . . . . ?
Zn4 N3C C6C C5C -38.0(6) . . . . ?
C4C C5C C6C N3C -154.9(5) . . . . ?
N2C C5C C6C N3C 28.1(7) . . . . ?
C6 N3 C7 C8 -75.7(6) . . . . ?
C10 N3 C7 C8 160.9(4) . . . . ?
Zn1 N3 C7 C8 39.1(6) . . . . ?
C6A N3A C7A C8A -161.5(5) . . . . ?
C10A N3A C7A C8A 74.8(6) . . . . ?
Zn2 N3A C7A C8A -49.7(6) . . . . ?
C10B N3B C7B C8B 72.8(7) . . . . ?
C6B N3B C7B C8B -162.9(6) . . . . ?
Zn3 N3B C7B C8B -52.3(7) . . . . ?
C6C N3C C7C C8C -163.5(6) . . . . ?
C10C N3C C7C C8C 73.2(7) . . . . ?
Zn4 N3C C7C C8C -51.4(7) . . . . ?
N3 C7 C8 S1 -50.0(6) . . . . ?
C9 S1 C8 C7 -68.6(5) . . . . ?
Zn1 S1 C8 C7 32.9(5) . . . . ?
N3A C7A C8A S1A 54.9(7) . . . . ?
C9A S1A C8A C7A 76.8(5) . . . . ?
Zn2 S1A C8A C7A -29.0(5) . . . . ?
N3B C7B C8B S1B 56.1(8) . . . . ?
C9B S1B C8B C7B 76.7(6) . . . . ?
Zn3 S1B C8B C7B -28.4(6) . . . . ?
N3C C7C C8C S1C 57.1(8) . . . . ?
C9C S1C C8C C7C 75.8(6) . . . . ?
Zn4 S1C C8C C7C -29.7(6) . . . . ?
C6 N3 C10 C11 162.9(5) . . . . ?
C7 N3 C10 C11 -72.7(6) . . . . ?
Zn1 N3 C10 C11 52.5(6) . . . . ?
C7A N3A C10A C11A -162.7(5) . . . . ?
C6A N3A C10A C11A 73.7(6) . . . . ?
Zn2 N3A C10A C11A -39.4(6) . . . . ?
C6B N3B C10B C11B 73.3(7) . . . . ?
C7B N3B C10B C11B -163.4(6) . . . . ?
Zn3 N3B C10B C11B -40.6(7) . . . . ?
C7C N3C C10C C11C -162.0(5) . . . . ?
C6C N3C C10C C11C 74.8(7) . . . . ?
Zn4 N3C C10C C11C -40.1(6) . . . . ?
N3 C10 C11 S2 -58.3(6) . . . . ?
C12 S2 C11 C10 -75.9(5) . . . . ?
Zn1 S2 C11 C10 30.1(5) . . . . ?
N3A C10A C11A S2A 48.3(7) . . . . ?
C12A S2A C11A C10A 70.8(5) . . . . ?
Zn2 S2A C11A C10A -30.1(5) . . . . ?
N3B C10B C11B S2B 49.7(8) . . . . ?
C12B S2B C11B C10B 70.3(7) . . . . ?
Zn3 S2B C11B C10B -31.4(6) . . . . ?
N3C C10C C11C S2C 51.7(7) . . . . ?
C12C S2C C11C C10C 69.6(6) . . . . ?
Zn4 S2C C11C C10C -34.4(5) . . . . ?
Zn1 N4 C13 C14 150(9) . . . . ?
Zn2 N4A C13A C14A -106(19) . . . . ?
Zn3 N4B C13B C14B -165(16) . . . . ?
Zn4 N4C C13C C14C -120(11) . . . . ?
