#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321435.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_4321435
loop_
_publ_author_name
'Núria Duran'
'William Clegg'
'Lourdes Cucurull-Sánchez'
'Robert A. Coxall'
'Hermas R. Jiménez'
'José-María Moratal'
'Francesc Lloret'
'Pilar González-Duarte'
_publ_section_title
;
 Unprecedented Stabilization of Cobalt(II) in a Tetrahedral S2O2
 Environment: The Use of a Redox-Noninnocent Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4821
_journal_page_last               4832
_journal_paper_doi               10.1021/ic000223q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C44 H60 N2 O4 S2 Zn'
_chemical_formula_weight         810.43
_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     'isostructural with Co complex'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.658(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.2372(11)
_cell_length_b                   18.7351(14)
_cell_length_c                   17.1012(13)
_cell_measurement_reflns_used    13897
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.37
_cell_volume                     4209.4(6)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21884
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_T_max  0.816
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.32
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.771
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.174
_refine_ls_goodness_of_fit_obs   1.218
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7360
_refine_ls_number_restraints     262
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.247
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_obs          0.0767
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0489P)²+16.4570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1864
_refine_ls_wR_factor_obs         0.1811
_reflns_number_observed          6602
_reflns_number_total             7385
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000223q_5.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+16.4570P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+16.4570P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321435
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Zn Zn 0.21316(4) 0.40732(3) 0.67980(4) 0.0348(2) Uani 1 d . .
S1 S 0.21936(11) 0.33202(8) 0.57655(10) 0.0447(4) Uani 1 d . .
O1 O 0.2841(3) 0.4805(2) 0.6396(3) 0.0537(11) Uani 1 d . .
O2 O 0.3188(4) 0.5189(2) 0.5336(3) 0.0643(12) Uani 1 d . .
C1 C 0.2896(4) 0.4682(2) 0.5754(3) 0.0316(11) Uani 1 d . .
C2 C 0.2954(4) 0.3908(3) 0.5400(3) 0.0373(12) Uani 1 d . .
C3 C 0.4094(4) 0.3699(3) 0.5756(3) 0.0375(12) Uani 1 d . .
C4 C 0.4505(5) 0.3207(3) 0.6402(4) 0.0516(15) Uani 1 d . .
H4 H 0.4079(5) 0.2974(3) 0.6635(4) 0.062 Uiso 1 calc R .
C5 C 0.5544(5) 0.3054(4) 0.6713(4) 0.062(2) Uani 1 d . .
H5 H 0.5822(5) 0.2708(4) 0.7147(4) 0.075 Uiso 1 calc R .
C6 C 0.6166(5) 0.3402(4) 0.6394(4) 0.067(2) Uani 1 d . .
H6 H 0.6875(5) 0.3302(4) 0.6617(4) 0.080 Uiso 1 calc R .
C7 C 0.5765(4) 0.3898(4) 0.5748(4) 0.060(2) Uani 1 d . .
H7 H 0.6195(4) 0.4136(4) 0.5522(4) 0.072 Uiso 1 calc R .
C8 C 0.4728(4) 0.4045(3) 0.5434(3) 0.0464(14) Uani 1 d . .
H8 H 0.4450(4) 0.4386(3) 0.4993(3) 0.056 Uiso 1 calc R .
C9 C 0.2511(4) 0.3852(3) 0.4426(3) 0.0362(11) Uani 1 d . .
C10 C 0.1792(4) 0.4328(3) 0.3911(4) 0.0462(14) Uani 1 d . .
H10 H 0.1584(4) 0.4718(3) 0.4161(4) 0.055 Uiso 1 calc R .
C11 C 0.1373(4) 0.4248(4) 0.3045(4) 0.054(2) Uani 1 d . .
H11 H 0.0882(4) 0.4581(4) 0.2706(4) 0.065 Uiso 1 calc R .
C12 C 0.1664(4) 0.3683(4) 0.2667(3) 0.0495(15) Uani 1 d . .
H12 H 0.1388(4) 0.3631(4) 0.2068(3) 0.059 Uiso 1 calc R .
C13 C 0.2358(4) 0.3197(3) 0.3170(4) 0.0468(14) Uani 1 d . .
H13 H 0.2555(4) 0.2803(3) 0.2918(4) 0.056 Uiso 1 calc R .
C14 C 0.2772(4) 0.3279(3) 0.4042(3) 0.0416(13) Uani 1 d . .
H14 H 0.3243(4) 0.2935(3) 0.4383(3) 0.050 Uiso 1 calc R .
S2 S 0.08321(10) 0.44997(10) 0.71085(9) 0.0516(4) Uani 1 d . .
O3 O 0.2963(2) 0.3942(2) 0.8032(2) 0.0345(8) Uani 1 d . .
O4 O 0.3150(3) 0.4307(2) 0.9319(2) 0.0396(9) Uani 1 d . .
C15 C 0.2623(3) 0.4204(2) 0.8568(3) 0.0299(10) Uani 1 d . .
C16 C 0.1447(4) 0.4346(3) 0.8268(3) 0.0345(11) Uani 1 d . .
C17 C 0.1272(4) 0.5030(3) 0.8672(3) 0.0335(11) Uani 1 d . .
C18 C 0.0552(4) 0.5091(3) 0.9032(3) 0.0427(13) Uani 1 d . .
H18 H 0.0173(4) 0.4681(3) 0.9058(3) 0.051 Uiso 1 calc R .
C19 C 0.0372(5) 0.5729(4) 0.9353(4) 0.055(2) Uani 1 d . .
H19 H -0.0123(5) 0.5751(4) 0.9598(4) 0.066 Uiso 1 calc R .
C20 C 0.0902(5) 0.6333(4) 0.9323(4) 0.058(2) Uani 1 d . .
H20 H 0.0783(5) 0.6772(4) 0.9548(4) 0.070 Uiso 1 calc R .
C21 C 0.1611(5) 0.6288(3) 0.8958(5) 0.066(2) Uani 1 d . .
H21 H 0.1984(5) 0.6701(3) 0.8930(5) 0.079 Uiso 1 calc R .
C22 C 0.1788(5) 0.5646(3) 0.8631(4) 0.053(2) Uani 1 d . .
H22 H 0.2272(5) 0.5630(3) 0.8373(4) 0.064 Uiso 1 calc R .
C23 C 0.1019(4) 0.3690(3) 0.8553(4) 0.0459(14) Uani 1 d . .
C24 C 0.1382(5) 0.3510(3) 0.9409(5) 0.054(2) Uani 1 d . .
H24 H 0.1900(5) 0.3792(3) 0.9809(5) 0.064 Uiso 1 calc R .
C25 C 0.0997(6) 0.2923(4) 0.9685(7) 0.081(3) Uani 1 d . .
H25 H 0.1253(6) 0.2804(4) 1.0270(7) 0.097 Uiso 1 calc R .
C26 C 0.0246(8) 0.2515(5) 0.9109(10) 0.118(4) Uani 1 d . .
H26 H -0.0022(8) 0.2113(5) 0.9292(10) 0.141 Uiso 1 calc R .
C27 C -0.0100(9) 0.2688(6) 0.8300(10) 0.137(5) Uani 1 d . .
H27 H -0.0620(9) 0.2402(6) 0.7908(10) 0.164 Uiso 1 calc R .
C28 C 0.0263(6) 0.3274(5) 0.7993(7) 0.091(3) Uani 1 d . .
H28 H -0.0010(6) 0.3383(5) 0.7405(7) 0.109 Uiso 1 calc R .
N1 N 0.5866(4) 0.4990(3) 0.8301(3) 0.0564(14) Uani 1 d . .
C29 C 0.5400(5) 0.4986(4) 0.7336(3) 0.058(2) Uani 1 d . .
H29A H 0.5680(5) 0.4575(4) 0.7132(3) 0.070 Uiso 1 calc R .
H29B H 0.4656(5) 0.4913(4) 0.7147(3) 0.070 Uiso 1 calc R .
C30 C 0.5588(7) 0.5663(5) 0.6926(5) 0.091(3) Uani 1 d . .
H30A H 0.5265(7) 0.5618(5) 0.6308(5) 0.137 Uiso 1 calc R .
H30B H 0.6322(7) 0.5734(5) 0.7096(5) 0.137 Uiso 1 calc R .
H30C H 0.5297(7) 0.6072(5) 0.7111(5) 0.137 Uiso 1 calc R .
C31 C 0.6995(5) 0.5068(5) 0.8640(5) 0.080(2) Uani 1 d . .
H31A H 0.7163(5) 0.5533(5) 0.8451(5) 0.096 Uiso 1 calc R .
H31B H 0.7254(5) 0.5078(5) 0.9267(5) 0.096 Uiso 1 calc R .
C32 C 0.7533(6) 0.4493(7) 0.8377(6) 0.113(4) Uani 1 d . .
H32A H 0.8268(6) 0.4583(7) 0.8624(6) 0.170 Uiso 1 calc R .
H32B H 0.7297(6) 0.4487(7) 0.7757(6) 0.170 Uiso 1 calc R .
H32C H 0.7389(6) 0.4031(7) 0.8575(6) 0.170 Uiso 1 calc R .
C33 C 0.5469(6) 0.5610(4) 0.8659(4) 0.066(2) Uani 1 d . .
H33A H 0.5651(6) 0.6062(4) 0.8451(4) 0.079 Uiso 1 calc R .
H33B H 0.5817(6) 0.5606(4) 0.9284(4) 0.079 Uiso 1 calc R .
C34 C 0.4316(6) 0.5600(5) 0.8426(5) 0.084(2) Uani 1 d . .
H34A H 0.4120(6) 0.6014(5) 0.8679(5) 0.126 Uiso 1 calc R .
H34B H 0.4128(6) 0.5161(5) 0.8643(5) 0.126 Uiso 1 calc R .
H34C H 0.3962(6) 0.5617(5) 0.7809(5) 0.126 Uiso 1 calc R .
C35 C 0.5531(6) 0.4296(4) 0.8561(4) 0.065(2) Uani 1 d . .
H35A H 0.5816(6) 0.3897(4) 0.8342(4) 0.078 Uiso 1 calc R .
H35B H 0.4780(6) 0.4265(4) 0.8287(4) 0.078 Uiso 1 calc R .
C36 C 0.5844(8) 0.4198(5) 0.9509(5) 0.091(3) Uani 1 d . .
H36A H 0.5597(8) 0.3736(5) 0.9619(5) 0.136 Uiso 1 calc R .
H36B H 0.5550(8) 0.4581(5) 0.9732(5) 0.136 Uiso 1 calc R .
H36C H 0.6588(8) 0.4213(5) 0.9787(5) 0.136 Uiso 1 calc R .
N2 N 0.3797(3) 0.1817(3) 0.9278(3) 0.0539(12) Uani 1 d DU .
C37 C 0.4542(7) 0.1699(5) 0.8898(6) 0.100(3) Uani 1 d DU .
H37A H 0.4309(7) 0.1288(5) 0.8507(6) 0.120 Uiso 1 calc R .
H37B H 0.5191(7) 0.1558(5) 0.9356(6) 0.120 Uiso 1 calc R .
C38 C 0.4766(10) 0.2304(7) 0.8417(8) 0.145(5) Uani 1 d DU .
H38A H 0.5277(10) 0.2152(7) 0.8198(8) 0.218 Uiso 1 calc R .
H38B H 0.5027(10) 0.2713(7) 0.8796(8) 0.218 Uiso 1 calc R .
H38C H 0.4141(10) 0.2442(7) 0.7943(8) 0.218 Uiso 1 calc R .
C39 C 0.2692(10) 0.1751(12) 0.8647(9) 0.131(7) Uani 0.527(8) d PDU 1
H39A H 0.2531(10) 0.1237(12) 0.8552(9) 0.157 Uiso 0.527(8) calc PR 1
H39B H 0.2250(10) 0.1950(12) 0.8920(9) 0.157 Uiso 0.527(8) calc PR 1
C40 C 0.2406(13) 0.2088(8) 0.7825(9) 0.076(5) Uani 0.527(8) d PDU 1
H40A H 0.1682(13) 0.2002(8) 0.7491(9) 0.114 Uiso 0.527(8) calc PR 1
H40B H 0.2812(13) 0.1886(8) 0.7528(9) 0.114 Uiso 0.527(8) calc PR 1
H40C H 0.2530(13) 0.2602(8) 0.7899(9) 0.114 Uiso 0.527(8) calc PR 1
C41 C 0.3928(9) 0.2576(5) 0.9681(9) 0.069(3) Uani 0.527(8) d PDU 1
H41A H 0.3926(9) 0.2935(5) 0.9256(9) 0.083 Uiso 0.527(8) calc PR 1
H41B H 0.3344(9) 0.2679(5) 0.9842(9) 0.083 Uiso 0.527(8) calc PR 1
C42 C 0.4934(10) 0.2643(7) 1.0477(10) 0.079(4) Uani 0.527(8) d PDU 1
H42A H 0.4988(10) 0.3126(7) 1.0711(10) 0.119 Uiso 0.527(8) calc PR 1
H42B H 0.5514(10) 0.2551(7) 1.0318(10) 0.119 Uiso 0.527(8) calc PR 1
H42C H 0.4933(10) 0.2295(7) 1.0904(10) 0.119 Uiso 0.527(8) calc PR 1
C43 C 0.3822(9) 0.1317(6) 1.0001(7) 0.053(3) Uani 0.527(8) d PDU 1
H43A H 0.3651(9) 0.0832(6) 0.9759(7) 0.064 Uiso 0.527(8) calc PR 1
H43B H 0.4535(9) 0.1300(6) 1.0416(7) 0.064 Uiso 0.527(8) calc PR 1
C44 C 0.3167(10) 0.1463(8) 1.0486(9) 0.067(4) Uani 0.527(8) d PDU 1
H44A H 0.3280(10) 0.1093(8) 1.0919(9) 0.101 Uiso 0.527(8) calc PR 1
H44B H 0.2450(10) 0.1460(8) 1.0098(9) 0.101 Uiso 0.527(8) calc PR 1
H44C H 0.3340(10) 0.1931(8) 1.0761(9) 0.101 Uiso 0.527(8) calc PR 1
C39X C 0.2893(9) 0.2206(6) 0.8699(7) 0.050(3) Uani 0.473(8) d PDU 2
H39C H 0.3123(9) 0.2611(6) 0.8445(7) 0.060 Uiso 0.473(8) calc PR 2
H39D H 0.2520(9) 0.2406(6) 0.9032(7) 0.060 Uiso 0.473(8) calc PR 2
C40X C 0.2167(18) 0.1743(18) 0.7989(16) 0.160(13) Uani 0.473(8) d PDU 2
H40D H 0.1587(18) 0.2032(18) 0.7631(16) 0.241 Uiso 0.473(8) calc PR 2
H40E H 0.1922(18) 0.1348(18) 0.8235(16) 0.241 Uiso 0.473(8) calc PR 2
H40F H 0.2525(18) 0.1553(18) 0.7647(16) 0.241 Uiso 0.473(8) calc PR 2
C41X C 0.4323(15) 0.2159(11) 1.0107(9) 0.122(7) Uani 0.473(8) d PDU 2
H41C H 0.4443(15) 0.2667(11) 1.0014(9) 0.146 Uiso 0.473(8) calc PR 2
H41D H 0.4996(15) 0.1929(11) 1.0390(9) 0.146 Uiso 0.473(8) calc PR 2
C42X C 0.3766(22) 0.2123(16) 1.0688(13) 0.161(12) Uani 0.473(8) d PDU 2
H42D H 0.4166(22) 0.2362(16) 1.1223(13) 0.242 Uiso 0.473(8) calc PR 2
H42E H 0.3659(22) 0.1623(16) 1.0800(13) 0.242 Uiso 0.473(8) calc PR 2
H42F H 0.3105(22) 0.2362(16) 1.0423(13) 0.242 Uiso 0.473(8) calc PR 2
C43X C 0.3525(12) 0.1041(7) 0.9375(14) 0.122(8) Uani 0.473(8) d PDU 2
H43C H 0.3147(12) 0.0841(7) 0.8803(14) 0.147 Uiso 0.473(8) calc PR 2
H43D H 0.3062(12) 0.1035(7) 0.9683(14) 0.147 Uiso 0.473(8) calc PR 2
C44X C 0.4431(9) 0.0553(6) 0.9841(8) 0.047(3) Uani 0.473(8) d PDU 2
H44D H 0.4186(9) 0.0070(6) 0.9873(8) 0.071 Uiso 0.473(8) calc PR 2
H44E H 0.4802(9) 0.0736(6) 1.0415(8) 0.071 Uiso 0.473(8) calc PR 2
H44F H 0.4887(9) 0.0541(6) 0.9534(8) 0.071 Uiso 0.473(8) calc PR 2
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'
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 Zn O3 106.2(2) . . ?
O1 Zn S2 114.28(14) . . ?
O3 Zn S2 90.02(10) . . ?
O1 Zn S1 88.99(14) . . ?
O3 Zn S1 123.81(11) . . ?
S2 Zn S1 132.70(6) . . ?
C2 S1 Zn 95.6(2) . . ?
C1 O1 Zn 115.1(4) . . ?
O1 C1 O2 120.8(5) . . ?
O1 C1 C2 125.3(5) . . ?
O2 C1 C2 111.7(4) . . ?
C9 C2 C3 109.9(4) . . ?
C9 C2 C1 114.5(4) . . ?
C3 C2 C1 106.3(4) . . ?
C9 C2 S1 106.3(4) . . ?
C3 C2 S1 112.7(4) . . ?
C1 C2 S1 107.3(3) . . ?
C4 C3 C8 119.3(5) . . ?
C4 C3 C2 122.6(5) . . ?
C8 C3 C2 118.0(5) . . ?
C3 C4 C5 120.1(6) . . ?
C6 C5 C4 120.2(6) . . ?
C5 C6 C7 120.3(6) . . ?
C6 C7 C8 119.3(6) . . ?
C3 C8 C7 120.8(6) . . ?
C14 C9 C10 117.7(5) . . ?
C14 C9 C2 119.5(5) . . ?
C10 C9 C2 122.6(5) . . ?
C11 C10 C9 121.5(6) . . ?
C10 C11 C12 120.2(5) . . ?
C13 C12 C11 119.0(5) . . ?
C12 C13 C14 120.4(5) . . ?
C9 C14 C13 121.1(5) . . ?
C16 S2 Zn 96.0(2) . . ?
C15 O3 Zn 118.3(3) . . ?
O4 C15 O3 123.9(4) . . ?
O4 C15 C16 117.4(4) . . ?
O3 C15 C16 118.5(4) . . ?
C17 C16 C23 112.1(4) . . ?
C17 C16 C15 109.5(4) . . ?
C23 C16 C15 105.3(4) . . ?
C17 C16 S2 105.2(3) . . ?
C23 C16 S2 112.5(4) . . ?
C15 C16 S2 112.3(3) . . ?
C22 C17 C18 116.8(5) . . ?
C22 C17 C16 119.7(5) . . ?
C18 C17 C16 123.3(5) . . ?
C19 C18 C17 122.0(6) . . ?
C20 C19 C18 120.7(6) . . ?
C19 C20 C21 118.4(6) . . ?
C20 C21 C22 120.9(7) . . ?
C17 C22 C21 121.3(6) . . ?
C28 C23 C24 117.9(7) . . ?
C28 C23 C16 122.2(6) . . ?
C24 C23 C16 119.8(5) . . ?
C25 C24 C23 120.9(7) . . ?
C26 C25 C24 119.7(9) . . ?
C27 C26 C25 119.3(9) . . ?
C26 C27 C28 123.0(11) . . ?
C23 C28 C27 119.1(10) . . ?
C31 N1 C35 112.7(6) . . ?
C31 N1 C33 106.3(5) . . ?
C35 N1 C33 109.4(5) . . ?
C31 N1 C29 112.1(5) . . ?
C35 N1 C29 105.0(5) . . ?
C33 N1 C29 111.4(5) . . ?
C30 C29 N1 114.5(5) . . ?
C32 C31 N1 114.5(6) . . ?
N1 C33 C34 114.4(6) . . ?
N1 C35 C36 115.0(6) . . ?
C37 N2 C41X 107.9(9) . . ?
C37 N2 C39X 111.7(7) . . ?
C41X N2 C39X 114.8(9) . . ?
C37 N2 C43X 99.4(9) . . ?
C41X N2 C43X 111.5(10) . . ?
C39X N2 C43X 110.6(8) . . ?
C37 N2 C39 113.5(9) . . ?
C37 N2 C43 118.0(6) . . ?
C39 N2 C43 102.6(8) . . ?
C37 N2 C41 110.5(7) . . ?
C39 N2 C41 107.5(10) . . ?
C43 N2 C41 103.8(7) . . ?
N2 C37 C38 118.3(7) . . ?
C40 C39 N2 118.6(13) . . ?
C42 C41 N2 112.0(8) . . ?
C44 C43 N2 120.6(9) . . ?
N2 C39X C40X 113.6(14) . . ?
N2 C41X C42X 114.7(16) . . ?
N2 C43X C44X 115.2(11) . . ?
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
Zn O1 1.976(4) . ?
Zn O3 1.998(3) . ?
Zn S2 2.2584(15) . ?
Zn S1 2.288(2) . ?
S1 C2 1.816(6) . ?
O1 C1 1.154(6) . ?
O2 C1 1.347(7) . ?
C1 C2 1.587(7) . ?
C2 C9 1.539(7) . ?
C2 C3 1.548(7) . ?
C3 C4 1.383(8) . ?
C3 C8 1.386(8) . ?
C4 C5 1.396(8) . ?
C5 C6 1.370(10) . ?
C6 C7 1.389(10) . ?
C7 C8 1.390(8) . ?
C9 C14 1.383(7) . ?
C9 C10 1.387(7) . ?
C10 C11 1.374(8) . ?
C11 C12 1.385(9) . ?
C12 C13 1.374(8) . ?
C13 C14 1.385(8) . ?
S2 C16 1.855(5) . ?
O3 C15 1.287(6) . ?
O4 C15 1.227(6) . ?
C15 C16 1.573(6) . ?
C16 C17 1.521(7) . ?
C16 C23 1.533(8) . ?
C17 C22 1.385(8) . ?
C17 C18 1.389(7) . ?
C18 C19 1.380(8) . ?
C19 C20 1.372(10) . ?
C20 C21 1.380(10) . ?
C21 C22 1.389(9) . ?
C23 C28 1.375(9) . ?
C23 C24 1.393(9) . ?
C24 C25 1.389(9) . ?
C25 C26 1.374(15) . ?
C26 C27 1.32(2) . ?
C27 C28 1.400(14) . ?
N1 C31 1.491(8) . ?
N1 C35 1.509(8) . ?
N1 C33 1.520(9) . ?
N1 C29 1.523(7) . ?
C29 C30 1.521(10) . ?
C31 C32 1.489(13) . ?
C33 C34 1.534(11) . ?
C35 C36 1.518(9) . ?
N2 C37 1.460(9) . ?
N2 C41X 1.472(13) . ?
N2 C39X 1.478(11) . ?
N2 C43X 1.529(12) . ?
N2 C39 1.532(12) . ?
N2 C43 1.540(10) . ?
N2 C41 1.560(11) . ?
C37 C38 1.505(12) . ?
C39 C40 1.45(2) . ?
C41 C42 1.55(2) . ?
C43 C44 1.493(14) . ?
C39X C40X 1.53(2) . ?
C41X C42X 1.49(2) . ?
C43X C44X 1.53(2) . ?
