#------------------------------------------------------------------------------
#$Date: 2024-12-07 19:09:03 +0200 (Sat, 07 Dec 2024) $
#$Revision: 296768 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/32/2023275.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2023275
loop_
_publ_author_name
'Näther, Christian'
'Lühmann, Henning'
'Bensch, Wolfgang'
_publ_section_title
;
 Synthesis, crystal structure and properties of
 μ-tetrathioantimonato-bis[(cyclam)zinc(II)] perchlorate 0.8-hydrate
;
_journal_coeditor_code           HB8108
_journal_issue                   11
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_page_first              1151
_journal_page_last               1156
_journal_paper_doi               10.1107/S2056989024009356
_journal_volume                  80
_journal_year                    2024
_chemical_formula_iupac          '[Zn2 (Sb S4) (C10 H24 N4)2] Cl O4, 0.8H2 O'
_chemical_formula_moiety         'C20 H48 N8 S4 Sb Zn2 +, Cl O4 -, 0.8(H2 O)'
_chemical_formula_sum            'C20 H49.6 Cl N8 O4.8 S4 Sb Zn2'
_chemical_formula_weight         895.25
_chemical_name_systematic
'(μ-Tetrathioantimonato-κ²S:S')bis[(1,4,8,11-tetraazacyclotetradecane-κ⁴N)zinc(II)] perchlorate 0.8-hydrate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_cell_angle_alpha                90
_cell_angle_beta                 92.9206(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.11238(7)
_cell_length_b                   13.67434(10)
_cell_length_c                   27.49214(18)
_cell_measurement_reflns_used    77740
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      33.8260
_cell_measurement_theta_min      2.6680
_cell_volume                     3421.23(4)
_computing_cell_refinement
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_data_collection
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_data_reduction
;
CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
Publcif (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2016/6 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014/5 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            112309
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.793
_diffrn_reflns_theta_min         2.102
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2021)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.160
_refine_diff_density_min         -0.584
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.408(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     956
_refine_ls_number_reflns         24308
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0227
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0348P)²+1.8205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0577
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                23520
_reflns_number_total             24308
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            hb8108.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2023275.cif.'
_cod_original_formula_sum        'C20 H49.60 Cl N8 O4.80 S4 Sb Zn2'
_cod_database_code               2023275
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.631
_shelx_estimated_absorpt_t_max   0.702
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb1 0.48949(2) -0.00451(2) 0.35226(2) 0.01278(3) Uani d 1 . .
S S1 0.64411(8) 0.08789(5) 0.30469(3) 0.01815(12) Uani d 1 . .
S S2 0.39294(8) 0.10867(5) 0.40697(2) 0.01748(12) Uani d 1 . .
S S3 0.61087(8) -0.12292(5) 0.39871(3) 0.01883(12) Uani d 1 . .
S S4 0.31484(8) -0.07701(5) 0.29972(3) 0.01926(12) Uani d 1 . .
Zn Zn1 0.49094(3) 0.21190(2) 0.26659(2) 0.01471(6) Uani d 1 . .
N N1 0.3300(3) 0.13456(18) 0.22234(9) 0.0186(4) Uani d 1 . .
H H1 0.336318 0.065002 0.233481 0.022 Uiso calc 1 . .
C C1 0.3798(4) 0.1343(2) 0.17181(11) 0.0219(6) Uani d 1 . .
H H1A 0.340248 0.192494 0.154180 0.026 Uiso calc 1 . .
H H1B 0.341949 0.075270 0.154527 0.026 Uiso calc 1 . .
C C2 0.5474(4) 0.1354(2) 0.17217(11) 0.0222(6) Uani d 1 . .
H H2A 0.587943 0.074994 0.187533 0.027 Uiso calc 1 . .
H H2B 0.580474 0.139093 0.138473 0.027 Uiso calc 1 . .
N N2 0.5981(3) 0.22173(17) 0.20017(9) 0.0177(4) Uani d 1 . .
H H2 0.560807 0.281365 0.182492 0.021 Uiso calc 1 . .
C C3 0.7598(3) 0.2295(2) 0.20650(11) 0.0203(5) Uani d 1 . .
H H3A 0.803114 0.225123 0.174283 0.024 Uiso calc 1 . .
H H3B 0.797998 0.174231 0.226636 0.024 Uiso calc 1 . .
C C4 0.8062(3) 0.3256(2) 0.23085(11) 0.0216(5) Uani d 1 . .
H H4A 0.760125 0.379903 0.211775 0.026 Uiso calc 1 . .
H H4B 0.913962 0.332392 0.229069 0.026 Uiso calc 1 . .
C C5 0.7678(3) 0.3378(2) 0.28401(11) 0.0201(5) Uani d 1 . .
H H5A 0.808934 0.282277 0.303354 0.024 Uiso calc 1 . .
H H5B 0.813173 0.398696 0.297215 0.024 Uiso calc 1 . .
N N3 0.6070(3) 0.34206(18) 0.28886(8) 0.0170(4) Uani d 1 . .
H H3 0.567494 0.397397 0.268344 0.020 Uiso calc 1 . .
C C6 0.5625(4) 0.3578(2) 0.33895(10) 0.0200(5) Uani d 1 . .
H H6A 0.600329 0.421381 0.351418 0.024 Uiso calc 1 . .
H H6B 0.602719 0.305329 0.360576 0.024 Uiso calc 1 . .
C C7 0.3952(4) 0.3568(2) 0.33779(11) 0.0210(6) Uani d 1 . .
H H7A 0.361538 0.363831 0.371282 0.025 Uiso calc 1 . .
H H7B 0.356063 0.412553 0.318159 0.025 Uiso calc 1 . .
N N4 0.3391(3) 0.26367(17) 0.31631(9) 0.0174(4) Uani d 1 . .
H H4 0.345431 0.215790 0.343828 0.021 Uiso calc 1 . .
C C8 0.1801(3) 0.2687(2) 0.30146(11) 0.0217(5) Uani d 1 . .
H H8A 0.162617 0.324287 0.278811 0.026 Uiso calc 1 . .
H H8B 0.122903 0.280543 0.330562 0.026 Uiso calc 1 . .
C C9 0.1272(3) 0.1744(2) 0.27670(12) 0.0232(6) Uani d 1 . .
H H9A 0.018615 0.172132 0.276787 0.028 Uiso calc 1 . .
H H9B 0.165711 0.118292 0.296214 0.028 Uiso calc 1 . .
C C10 0.1727(3) 0.1619(3) 0.22442(12) 0.0246(6) Uani d 1 . .
H H10A 0.111148 0.110624 0.208184 0.030 Uiso calc 1 . .
H H10B 0.154970 0.223905 0.206459 0.030 Uiso calc 1 . .
Zn Zn11 0.22128(4) 0.01830(3) 0.45074(2) 0.01828(6) Uani d 1 . .
N N11 0.0381(3) 0.1123(2) 0.44475(11) 0.0282(5) Uani d 1 . .
H H11 -0.039249 0.087372 0.466100 0.034 Uiso calc 1 . .
C C11 -0.0142(4) 0.1011(4) 0.39304(15) 0.0397(9) Uani d 1 . .
H H11A 0.057343 0.130945 0.371561 0.048 Uiso calc 1 . .
H H11B -0.109648 0.134859 0.387364 0.048 Uiso calc 1 . .
C C12 -0.0317(5) -0.0072(4) 0.3813(2) 0.0496(13) Uani d 1 . .
H H12A -0.117986 -0.033123 0.397511 0.060 Uiso calc 1 . .
H H12B -0.050147 -0.015229 0.345678 0.060 Uiso calc 1 . .
N N12 0.0994(4) -0.0640(2) 0.39710(12) 0.0355(7) Uani d 1 . .
H H12 0.161917 -0.066223 0.368267 0.043 Uiso calc 1 . .
C C13 0.0662(6) -0.1670(4) 0.4083(2) 0.0602(16) Uani d 1 . .
H H13A 0.023630 -0.198838 0.378436 0.072 Uiso calc 1 . .
H H13B -0.008748 -0.168835 0.433069 0.072 Uiso calc 1 . .
C C14 0.1990(6) -0.2247(3) 0.4268(2) 0.0568(15) Uani d 1 . .
H H14A 0.279811 -0.213645 0.404692 0.068 Uiso calc 1 . .
H H14B 0.174375 -0.295170 0.425661 0.068 Uiso calc 1 . .
C C15 0.2529(6) -0.1983(3) 0.4784(2) 0.0553(14) Uani d 1 . .
H H15A 0.167496 -0.192075 0.499067 0.066 Uiso calc 1 . .
H H15B 0.316065 -0.251708 0.491926 0.066 Uiso calc 1 . .
N N13 0.3367(4) -0.1060(2) 0.48003(11) 0.0339(7) Uani d 1 . .
H H13 0.423441 -0.116132 0.459756 0.041 Uiso calc 1 . .
C C16 0.3963(5) -0.0824(3) 0.53088(13) 0.0419(10) Uani d 1 . .
H H16A 0.328096 -0.106903 0.554986 0.050 Uiso calc 1 . .
H H16B 0.492550 -0.114870 0.537123 0.050 Uiso calc 1 . .
C C17 0.4139(5) 0.0265(4) 0.53614(13) 0.0369(9) Uani d 1 . .
H H17A 0.443925 0.043150 0.570254 0.044 Uiso calc 1 . .
H H17B 0.490822 0.050143 0.514852 0.044 Uiso calc 1 . .
N N14 0.2726(3) 0.0731(2) 0.52227(10) 0.0274(5) Uani d 1 . .
H H14 0.196565 0.050094 0.544620 0.033 Uiso calc 1 . .
C C18 0.2776(4) 0.1806(3) 0.52279(13) 0.0301(7) Uani d 1 . .
H H18A 0.348261 0.203340 0.499049 0.036 Uiso calc 1 . .
H H18B 0.313328 0.203111 0.555514 0.036 Uiso calc 1 . .
C C19 0.1289(4) 0.2259(2) 0.51035(13) 0.0317(7) Uani d 1 . .
H H19A 0.134568 0.296525 0.518180 0.038 Uiso calc 1 . .
H H19B 0.056638 0.196318 0.531667 0.038 Uiso calc 1 . .
C C20 0.0706(4) 0.2150(2) 0.45749(14) 0.0303(7) Uani d 1 . .
H H20A -0.019921 0.254449 0.452345 0.036 Uiso calc 1 . .
H H20B 0.144527 0.240725 0.435606 0.036 Uiso calc 1 . .
Sb Sb11 0.45265(2) 0.50033(2) 0.65050(2) 0.01381(4) Uani d 1 . .
S S11 0.58221(8) 0.61580(5) 0.60663(2) 0.01812(12) Uani d 1 . .
S S12 0.62781(8) 0.40364(5) 0.69441(3) 0.02223(13) Uani d 1 . .
S S13 0.31876(8) 0.58313(5) 0.70617(2) 0.01719(12) Uani d 1 . .
S S14 0.32052(9) 0.40053(5) 0.59646(3) 0.02177(13) Uani d 1 . .
Zn Zn21 0.72146(4) 0.52864(2) 0.54987(2) 0.01663(6) Uani d 1 . .
N N21 0.5613(4) 0.4593(3) 0.50014(13) 0.0243(7) Uani d 0.72 A 1
H H21 0.468063 0.456420 0.517748 0.029 Uiso calc 0.72 A 1
C C21 0.5320(8) 0.5260(5) 0.45876(19) 0.0357(13) Uani d 0.72 A 1
H H21A 0.428346 0.518976 0.446648 0.043 Uiso calc 0.72 A 1
H H21B 0.595477 0.508149 0.431968 0.043 Uiso calc 0.72 A 1
C C22 0.5609(7) 0.6309(4) 0.47346(17) 0.0365(12) Uani d 0.72 A 1
H H22A 0.549114 0.674327 0.444716 0.044 Uiso calc 0.72 A 1
H H22B 0.490856 0.651855 0.497772 0.044 Uiso calc 0.72 A 1
N N22 0.7124(5) 0.6360(3) 0.49444(14) 0.0324(9) Uani d 0.72 A 1
H H22 0.780914 0.616550 0.468866 0.039 Uiso calc 0.72 A 1
C C23 0.7569(11) 0.7339(5) 0.5135(3) 0.0463(19) Uani d 0.72 A 1
H H23A 0.692503 0.752723 0.539835 0.056 Uiso calc 0.72 A 1
H H23B 0.744135 0.782819 0.487062 0.056 Uiso calc 0.72 A 1
C C24 0.9149(8) 0.7342(4) 0.5328(3) 0.0482(15) Uani d 0.72 A 1
H H24A 0.945731 0.803027 0.537883 0.058 Uiso calc 0.72 A 1
H H24B 0.976038 0.706426 0.507481 0.058 Uiso calc 0.72 A 1
C C25 0.9489(8) 0.6790(5) 0.5798(3) 0.0430(14) Uani d 0.72 A 1
H H25A 1.050746 0.693768 0.591736 0.052 Uiso calc 0.72 A 1
H H25B 0.881819 0.701382 0.604693 0.052 Uiso calc 0.72 A 1
N N23 0.9325(4) 0.5717(3) 0.57311(15) 0.0307(8) Uani d 0.72 A 1
H H23 1.002006 0.549972 0.548257 0.037 Uiso calc 0.72 A 1
C C26 0.9615(6) 0.5130(5) 0.6177(2) 0.0346(12) Uani d 0.72 A 1
H H26A 0.895488 0.533773 0.643320 0.042 Uiso calc 0.72 A 1
H H26B 1.064424 0.522148 0.630200 0.042 Uiso calc 0.72 A 1
C C27 0.9338(12) 0.4057(8) 0.6045(4) 0.035(2) Uani d 0.72 A 1
H H27A 1.007688 0.383842 0.581641 0.042 Uiso calc 0.72 A 1
H H27B 0.945047 0.365141 0.634235 0.042 Uiso calc 0.72 A 1
N N24 0.7844(4) 0.3917(3) 0.58161(12) 0.0221(6) Uani d 0.72 A 1
H H24 0.717309 0.379446 0.608649 0.027 Uiso calc 0.72 A 1
C C28 0.7764(6) 0.3039(3) 0.5498(2) 0.0285(9) Uani d 0.72 A 1
H H28A 0.802659 0.245452 0.569649 0.034 Uiso calc 0.72 A 1
H H28B 0.849563 0.310389 0.524609 0.034 Uiso calc 0.72 A 1
C C29 0.6259(5) 0.2887(3) 0.52506(19) 0.0282(9) Uani d 0.72 A 1
H H29A 0.551004 0.295581 0.549695 0.034 Uiso calc 0.72 A 1
H H29B 0.619845 0.220914 0.512415 0.034 Uiso calc 0.72 A 1
C C30 0.5883(6) 0.3588(4) 0.48334(19) 0.0289(9) Uani d 0.72 A 1
H H30A 0.670171 0.359623 0.461029 0.035 Uiso calc 0.72 A 1
H H30B 0.499541 0.334780 0.464766 0.035 Uiso calc 0.72 A 1
N N21' 0.5879(10) 0.5630(6) 0.4857(3) 0.0196(15) Uani d 0.28 A 2
H H21' 0.490707 0.582483 0.498030 0.023 Uiso calc 0.28 A 2
C C21' 0.6444(12) 0.6524(8) 0.4632(4) 0.0238(19) Uani d 0.28 A 2
H H21C 0.561363 0.689060 0.447274 0.029 Uiso calc 0.28 A 2
H H21D 0.712228 0.633953 0.437698 0.029 Uiso calc 0.28 A 2
C C22' 0.7235(17) 0.7169(11) 0.4999(6) 0.025(3) Uani d 0.28 A 2
H H22C 0.765621 0.773990 0.483403 0.029 Uiso calc 0.28 A 2
H H22D 0.653969 0.741190 0.523647 0.029 Uiso calc 0.28 A 2
N N22' 0.8390(9) 0.6618(6) 0.5248(3) 0.0220(16) Uani d 0.28 A 2
H H22' 0.909830 0.640864 0.500195 0.026 Uiso calc 0.28 A 2
C C23' 0.9222(16) 0.7182(10) 0.5637(5) 0.029(2) Uani d 0.28 A 2
H H23C 0.853360 0.741764 0.587848 0.035 Uiso calc 0.28 A 2
H H23D 0.968408 0.776008 0.549096 0.035 Uiso calc 0.28 A 2
C C24' 1.0403(14) 0.6551(10) 0.5892(5) 0.035(2) Uani d 0.28 A 2
H H24C 1.097257 0.697123 0.612596 0.042 Uiso calc 0.28 A 2
H H24D 1.108414 0.633556 0.564360 0.042 Uiso calc 0.28 A 2
C C25' 0.9916(12) 0.5648(11) 0.6164(4) 0.030(2) Uani d 0.28 A 2
H H25C 1.076472 0.537189 0.635690 0.037 Uiso calc 0.28 A 2
H H25D 0.915841 0.583501 0.639277 0.037 Uiso calc 0.28 A 2
N N23' 0.9325(9) 0.4919(7) 0.5829(3) 0.0227(17) Uani d 0.28 A 2
H H23' 1.003186 0.481096 0.556799 0.027 Uiso calc 0.28 A 2
C C26' 0.900(3) 0.395(2) 0.6066(10) 0.034(4) Uani d 0.28 A 2
H H26C 0.992822 0.362183 0.617392 0.040 Uiso calc 0.28 A 2
H H26D 0.841507 0.405653 0.635555 0.040 Uiso calc 0.28 A 2
C C27' 0.8145(13) 0.3305(9) 0.5703(5) 0.029(2) Uani d 0.28 A 2
H H27C 0.880332 0.309603 0.544727 0.035 Uiso calc 0.28 A 2
H H27D 0.781429 0.271038 0.587193 0.035 Uiso calc 0.28 A 2
N N24' 0.6863(9) 0.3803(6) 0.5475(3) 0.0199(15) Uani d 0.28 A 2
H H24' 0.603400 0.367618 0.569099 0.024 Uiso calc 0.28 A 2
C C28' 0.6412(14) 0.3360(8) 0.4995(4) 0.024(2) Uani d 0.28 A 2
H H28C 0.613780 0.266763 0.504469 0.028 Uiso calc 0.28 A 2
H H28D 0.725945 0.337019 0.478318 0.028 Uiso calc 0.28 A 2
C C29' 0.5114(13) 0.3895(9) 0.4735(4) 0.025(2) Uani d 0.28 A 2
H H29C 0.466844 0.346148 0.447986 0.030 Uiso calc 0.28 A 2
H H29D 0.435954 0.402462 0.497390 0.030 Uiso calc 0.28 A 2
C C30' 0.5536(15) 0.4853(9) 0.4504(4) 0.025(2) Uani d 0.28 A 2
H H30C 0.640324 0.474287 0.430772 0.030 Uiso calc 0.28 A 2
H H30D 0.471730 0.507193 0.427927 0.030 Uiso calc 0.28 A 2
Zn Zn31 0.48590(4) 0.28608(2) 0.73574(2) 0.01639(6) Uani d 1 . .
N N31 0.3173(3) 0.23507(18) 0.68650(9) 0.0192(4) Uani d 1 . .
H H31 0.318186 0.280393 0.657976 0.023 Uiso calc 1 . .
C C31 0.3626(4) 0.1390(2) 0.66769(12) 0.0225(6) Uani d 1 . .
H H31A 0.316631 0.128309 0.634709 0.027 Uiso calc 1 . .
H H31B 0.329365 0.086252 0.689234 0.027 Uiso calc 1 . .
C C32 0.5304(4) 0.1359(2) 0.66563(11) 0.0226(6) Uani d 1 . .
H H32A 0.562309 0.071332 0.653822 0.027 Uiso calc 1 . .
H H32B 0.564176 0.186896 0.643205 0.027 Uiso calc 1 . .
N N32 0.5924(3) 0.15367(18) 0.71550(9) 0.0191(4) Uani d 1 . .
H H32 0.559852 0.099744 0.737038 0.023 Uiso calc 1 . .
C C33 0.7548(3) 0.1589(2) 0.71938(12) 0.0243(6) Uani d 1 . .
H H33A 0.788264 0.213519 0.699105 0.029 Uiso calc 1 . .
H H33B 0.796139 0.097485 0.706758 0.029 Uiso calc 1 . .
C C34 0.8115(4) 0.1741(2) 0.77188(12) 0.0245(6) Uani d 1 . .
H H34A 0.919735 0.167183 0.773190 0.029 Uiso calc 1 . .
H H34B 0.772201 0.120807 0.791864 0.029 Uiso calc 1 . .
C C35 0.7741(3) 0.2713(2) 0.79542(12) 0.0241(6) Uani d 1 . .
H H35A 0.828208 0.276746 0.827451 0.029 Uiso calc 1 . .
H H35B 0.806142 0.325651 0.774654 0.029 Uiso calc 1 . .
N N33 0.6148(3) 0.28027(18) 0.80214(9) 0.0198(4) Uani d 1 . .
H H33 0.582528 0.222678 0.821298 0.024 Uiso calc 1 . .
C C36 0.5738(4) 0.3706(2) 0.82780(12) 0.0248(6) Uani d 1 . .
H H36A 0.608745 0.428847 0.810427 0.030 Uiso calc 1 . .
H H36B 0.618666 0.370949 0.861363 0.030 Uiso calc 1 . .
C C37 0.4070(4) 0.3719(2) 0.82894(11) 0.0230(6) Uani d 1 . .
H H37A 0.373145 0.314560 0.847261 0.028 Uiso calc 1 . .
H H37B 0.374945 0.431815 0.845639 0.028 Uiso calc 1 . .
N N34 0.3415(3) 0.36956(17) 0.77840(9) 0.0184(4) Uani d 1 . .
H H34 0.347013 0.438194 0.766064 0.022 Uiso calc 1 . .
C C38 0.1826(3) 0.3447(2) 0.77694(12) 0.0245(6) Uani d 1 . .
H H38A 0.128124 0.397601 0.792713 0.029 Uiso calc 1 . .
H H38B 0.168574 0.283730 0.795594 0.029 Uiso calc 1 . .
C C39 0.1198(3) 0.3308(2) 0.72475(12) 0.0234(6) Uani d 1 . .
H H39A 0.153892 0.385396 0.704552 0.028 Uiso calc 1 . .
H H39B 0.011282 0.334617 0.724739 0.028 Uiso calc 1 . .
C C40 0.1623(3) 0.2341(2) 0.70110(12) 0.0224(5) Uani d 1 . .
H H40A 0.148970 0.179924 0.724353 0.027 Uiso calc 1 . .
H H40B 0.096224 0.222071 0.672005 0.027 Uiso calc 1 . .
Cl Cl1 0.9791(2) 0.48793(15) 0.42048(6) 0.0278(3) Uani d 0.8 B 1
O O1 0.9439(10) 0.4621(8) 0.4702(2) 0.0422(15) Uani d 0.8 B 1
O O2 1.1368(6) 0.4904(4) 0.4193(2) 0.0509(12) Uani d 0.8 B 1
O O3 0.9212(7) 0.5846(4) 0.40984(18) 0.0536(13) Uani d 0.8 B 1
O O4 0.9174(5) 0.4175(3) 0.38842(15) 0.0544(11) Uani d 0.8 B 1
Cl Cl11 1.0220(11) 0.4954(7) 0.4308(5) 0.060(3) Uani d 0.2 C 2
O O11 0.948(3) 0.564(3) 0.3972(12) 0.122(11) Uani d 0.2 C 2
O O12 1.100(3) 0.574(2) 0.4601(11) 0.124(9) Uani d 0.2 C 2
O O13 1.142(3) 0.447(2) 0.4147(14) 0.097(8) Uani d 0.2 C 2
O O14 0.929(4) 0.456(3) 0.4636(12) 0.051(7) Uani d 0.2 C 2
Cl Cl21 -0.06938(19) -0.00124(11) 0.60601(6) 0.0325(3) Uani d 0.8 D 1
O O21 -0.2031(6) -0.0381(5) 0.58263(18) 0.0585(13) Uani d 0.8 D 1
O O22 -0.0737(6) -0.0285(4) 0.65718(18) 0.0675(14) Uani d 0.8 D 1
O O23 -0.0640(8) 0.1018(3) 0.6043(2) 0.0660(15) Uani d 0.8 D 1
O O24 0.0563(6) -0.0424(4) 0.5862(3) 0.0750(17) Uani d 0.8 D 1
Cl Cl31 -0.0636(10) -0.0010(5) 0.5864(3) 0.047(2) Uani d 0.2 E 2
O O31 -0.025(3) -0.0276(12) 0.5420(6) 0.059(5) Uani d 0.2 E 2
O O32 -0.067(4) -0.0860(16) 0.6230(8) 0.105(10) Uani d 0.2 E 2
O O33 0.036(4) 0.062(3) 0.6142(10) 0.131(14) Uani d 0.2 E 2
O O34 -0.205(3) 0.033(3) 0.5921(13) 0.135(14) Uani d 0.2 E 2
O O41 1.2346(6) 0.5688(3) 0.51620(14) 0.0538(11) Uani d 0.8 F 1
H H41A 1.231686 0.522134 0.534874 0.081 Uiso d 0.8 F 1
H H41B 1.284936 0.549954 0.494184 0.081 Uiso d 0.8 F 1
O O42 -0.2372(4) 0.0396(3) 0.48350(13) 0.0469(10) Uani d 0.8 G 1
H H42A -0.211820 -0.017802 0.481961 0.070 Uiso d 0.8 G 1
H H42B -0.260790 0.056688 0.510502 0.070 Uiso d 0.8 G 1
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'
Cl Cl 0.1484 0.1585 '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'
Sb Sb -0.5866 1.5461 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 Sb1 S2 . . 104.87(2) ?
S3 Sb1 S1 . . 113.73(3) ?
S3 Sb1 S2 . . 106.93(3) ?
S3 Sb1 S4 . . 109.83(3) ?
S4 Sb1 S1 . . 107.25(3) ?
S4 Sb1 S2 . . 114.30(3) ?
Sb1 S1 Zn1 . . 105.77(3) ?
Sb1 S2 Zn11 . . 105.00(3) ?
N1 Zn1 S1 . . 105.40(7) ?
N1 Zn1 N3 . . 152.59(9) ?
N2 Zn1 S1 . . 97.91(7) ?
N2 Zn1 N1 . . 82.77(10) ?
N2 Zn1 N3 . . 87.19(9) ?
N3 Zn1 S1 . . 101.20(7) ?
N4 Zn1 S1 . . 109.81(7) ?
N4 Zn1 N1 . . 94.64(10) ?
N4 Zn1 N2 . . 151.76(9) ?
N4 Zn1 N3 . . 82.36(9) ?
Zn1 N1 H1 . . 105.6 ?
C1 N1 Zn1 . . 107.45(19) ?
C1 N1 H1 . . 105.6 ?
C1 N1 C10 . . 112.3(2) ?
C10 N1 Zn1 . . 119.28(19) ?
C10 N1 H1 . . 105.6 ?
N1 C1 H1A . . 109.6 ?
N1 C1 H1B . . 109.6 ?
N1 C1 C2 . . 110.4(2) ?
H1A C1 H1B . . 108.1 ?
C2 C1 H1A . . 109.6 ?
C2 C1 H1B . . 109.6 ?
C1 C2 H2A . . 110.2 ?
C1 C2 H2B . . 110.2 ?
H2A C2 H2B . . 108.5 ?
N2 C2 C1 . . 107.4(2) ?
N2 C2 H2A . . 110.2 ?
N2 C2 H2B . . 110.2 ?
Zn1 N2 H2 . . 108.1 ?
C2 N2 Zn1 . . 104.70(18) ?
C2 N2 H2 . . 108.1 ?
C2 N2 C3 . . 113.8(2) ?
C3 N2 Zn1 . . 113.79(17) ?
C3 N2 H2 . . 108.1 ?
N2 C3 H3A . . 109.3 ?
N2 C3 H3B . . 109.3 ?
N2 C3 C4 . . 111.5(2) ?
H3A C3 H3B . . 108.0 ?
C4 C3 H3A . . 109.3 ?
C4 C3 H3B . . 109.3 ?
C3 C4 H4A . . 108.2 ?
C3 C4 H4B . . 108.2 ?
C3 C4 C5 . . 116.2(2) ?
H4A C4 H4B . . 107.4 ?
C5 C4 H4A . . 108.2 ?
C5 C4 H4B . . 108.2 ?
C4 C5 H5A . . 109.3 ?
C4 C5 H5B . . 109.3 ?
H5A C5 H5B . . 108.0 ?
N3 C5 C4 . . 111.5(2) ?
N3 C5 H5A . . 109.3 ?
N3 C5 H5B . . 109.3 ?
Zn1 N3 H3 . . 108.0 ?
C5 N3 Zn1 . . 114.74(18) ?
C5 N3 H3 . . 108.0 ?
C6 N3 Zn1 . . 103.49(18) ?
C6 N3 C5 . . 114.3(2) ?
C6 N3 H3 . . 108.0 ?
N3 C6 H6A . . 110.2 ?
N3 C6 H6B . . 110.2 ?
N3 C6 C7 . . 107.6(2) ?
H6A C6 H6B . . 108.5 ?
C7 C6 H6A . . 110.2 ?
C7 C6 H6B . . 110.2 ?
C6 C7 H7A . . 109.7 ?
C6 C7 H7B . . 109.7 ?
H7A C7 H7B . . 108.2 ?
N4 C7 C6 . . 109.9(2) ?
N4 C7 H7A . . 109.7 ?
N4 C7 H7B . . 109.7 ?
Zn1 N4 H4 . . 104.8 ?
C7 N4 Zn1 . . 108.74(18) ?
C7 N4 H4 . . 104.8 ?
C7 N4 C8 . . 112.4(2) ?
C8 N4 Zn1 . . 119.90(18) ?
C8 N4 H4 . . 104.8 ?
N4 C8 H8A . . 109.4 ?
N4 C8 H8B . . 109.4 ?
N4 C8 C9 . . 111.4(2) ?
H8A C8 H8B . . 108.0 ?
C9 C8 H8A . . 109.4 ?
C9 C8 H8B . . 109.4 ?
C8 C9 H9A . . 108.6 ?
C8 C9 H9B . . 108.6 ?
C8 C9 C10 . . 114.8(3) ?
H9A C9 H9B . . 107.5 ?
C10 C9 H9A . . 108.6 ?
C10 C9 H9B . . 108.6 ?
N1 C10 C9 . . 111.9(2) ?
N1 C10 H10A . . 109.2 ?
N1 C10 H10B . . 109.2 ?
C9 C10 H10A . . 109.2 ?
C9 C10 H10B . . 109.2 ?
H10A C10 H10B . . 107.9 ?
N11 Zn11 S2 . . 100.54(8) ?
N11 Zn11 N12 . . 83.40(13) ?
N11 Zn11 N13 . . 152.68(12) ?
N11 Zn11 N14 . . 89.63(11) ?
N12 Zn11 S2 . . 105.03(9) ?
N12 Zn11 N13 . . 93.99(14) ?
N12 Zn11 N14 . . 155.29(12) ?
N13 Zn11 S2 . . 106.37(9) ?
N14 Zn11 S2 . . 99.53(9) ?
N14 Zn11 N13 . . 81.45(12) ?
Zn11 N11 H11 . . 109.0 ?
C11 N11 Zn11 . . 103.1(2) ?
C11 N11 H11 . . 109.0 ?
C20 N11 Zn11 . . 114.4(2) ?
C20 N11 H11 . . 109.0 ?
C20 N11 C11 . . 112.2(3) ?
N11 C11 H11A . . 109.8 ?
N11 C11 H11B . . 109.8 ?
N11 C11 C12 . . 109.3(4) ?
H11A C11 H11B . . 108.3 ?
C12 C11 H11A . . 109.8 ?
C12 C11 H11B . . 109.8 ?
C11 C12 H12A . . 109.2 ?
C11 C12 H12B . . 109.2 ?
H12A C12 H12B . . 107.9 ?
N12 C12 C11 . . 112.1(3) ?
N12 C12 H12A . . 109.2 ?
N12 C12 H12B . . 109.2 ?
Zn11 N12 H12 . . 105.5 ?
C12 N12 Zn11 . . 108.3(3) ?
C12 N12 H12 . . 105.5 ?
C12 N12 C13 . . 113.2(4) ?
C13 N12 Zn11 . . 117.8(3) ?
C13 N12 H12 . . 105.5 ?
N12 C13 H13A . . 108.9 ?
N12 C13 H13B . . 108.9 ?
N12 C13 C14 . . 113.5(4) ?
H13A C13 H13B . . 107.7 ?
C14 C13 H13A . . 108.9 ?
C14 C13 H13B . . 108.9 ?
C13 C14 H14A . . 108.8 ?
C13 C14 H14B . . 108.8 ?
C13 C14 C15 . . 114.0(4) ?
H14A C14 H14B . . 107.7 ?
C15 C14 H14A . . 108.8 ?
C15 C14 H14B . . 108.8 ?
C14 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N13 C15 C14 . . 111.9(3) ?
N13 C15 H15A . . 109.2 ?
N13 C15 H15B . . 109.2 ?
Zn11 N13 H13 . . 106.7 ?
C15 N13 Zn11 . . 115.2(3) ?
C15 N13 H13 . . 106.7 ?
C15 N13 C16 . . 111.9(3) ?
C16 N13 Zn11 . . 109.0(2) ?
C16 N13 H13 . . 106.7 ?
N13 C16 H16A . . 109.8 ?
N13 C16 H16B . . 109.8 ?
H16A C16 H16B . . 108.2 ?
C17 C16 N13 . . 109.4(3) ?
C17 C16 H16A . . 109.8 ?
C17 C16 H16B . . 109.8 ?
C16 C17 H17A . . 110.0 ?
C16 C17 H17B . . 110.0 ?
H17A C17 H17B . . 108.4 ?
N14 C17 C16 . . 108.5(4) ?
N14 C17 H17A . . 110.0 ?
N14 C17 H17B . . 110.0 ?
Zn11 N14 H14 . . 109.3 ?
C17 N14 Zn11 . . 103.6(2) ?
C17 N14 H14 . . 109.3 ?
C17 N14 C18 . . 113.9(3) ?
C18 N14 Zn11 . . 111.4(2) ?
C18 N14 H14 . . 109.3 ?
N14 C18 H18A . . 109.1 ?
N14 C18 H18B . . 109.1 ?
N14 C18 C19 . . 112.3(3) ?
H18A C18 H18B . . 107.9 ?
C19 C18 H18A . . 109.1 ?
C19 C18 H18B . . 109.1 ?
C18 C19 H19A . . 108.3 ?
C18 C19 H19B . . 108.3 ?
C18 C19 C20 . . 116.0(3) ?
H19A C19 H19B . . 107.4 ?
C20 C19 H19A . . 108.3 ?
C20 C19 H19B . . 108.3 ?
N11 C20 C19 . . 112.0(3) ?
N11 C20 H20A . . 109.2 ?
N11 C20 H20B . . 109.2 ?
C19 C20 H20A . . 109.2 ?
C19 C20 H20B . . 109.2 ?
H20A C20 H20B . . 107.9 ?
S11 Sb11 S12 . . 107.21(3) ?
S13 Sb11 S11 . . 107.98(3) ?
S13 Sb11 S12 . . 107.65(3) ?
S13 Sb11 S14 . . 116.20(3) ?
S14 Sb11 S11 . . 109.08(3) ?
S14 Sb11 S12 . . 108.37(3) ?
Sb11 S11 Zn21 . . 107.43(3) ?
Sb11 S12 Zn31 . . 104.62(3) ?
N21 Zn21 S11 . . 105.56(10) ?
N22 Zn21 S11 . . 97.01(11) ?
N22 Zn21 N21 . . 81.30(17) ?
N22 Zn21 N24 . . 154.77(14) ?
N23 Zn21 S11 . . 99.93(10) ?
N23 Zn21 N21 . . 154.15(14) ?
N23 Zn21 N22 . . 91.52(19) ?
N23 Zn21 N24 . . 84.13(17) ?
N24 Zn21 S11 . . 108.22(9) ?
N24 Zn21 N21 . . 91.85(14) ?
N21' Zn21 S11 . . 97.5(2) ?
N21' Zn21 N22' . . 80.1(3) ?
N21' Zn21 N23' . . 149.3(3) ?
N22' Zn21 S11 . . 94.2(2) ?
N23' Zn21 S11 . . 109.6(2) ?
N23' Zn21 N22' . . 83.6(3) ?
N24' Zn21 S11 . . 115.3(2) ?
N24' Zn21 N21' . . 96.3(3) ?
N24' Zn21 N22' . . 150.4(3) ?
N24' Zn21 N23' . . 85.3(4) ?
Zn21 N21 H21 . . 105.9 ?
C21 N21 Zn21 . . 107.9(3) ?
C21 N21 H21 . . 105.9 ?
C21 N21 C30 . . 111.2(4) ?
C30 N21 Zn21 . . 119.2(3) ?
C30 N21 H21 . . 105.9 ?
N21 C21 H21A . . 109.4 ?
N21 C21 H21B . . 109.4 ?
N21 C21 C22 . . 111.1(4) ?
H21A C21 H21B . . 108.0 ?
C22 C21 H21A . . 109.4 ?
C22 C21 H21B . . 109.4 ?
C21 C22 H22A . . 110.2 ?
C21 C22 H22B . . 110.2 ?
H22A C22 H22B . . 108.5 ?
N22 C22 C21 . . 107.3(4) ?
N22 C22 H22A . . 110.2 ?
N22 C22 H22B . . 110.2 ?
Zn21 N22 H22 . . 108.6 ?
C22 N22 Zn21 . . 104.5(3) ?
C22 N22 H22 . . 108.6 ?
C22 N22 C23 . . 114.6(5) ?
C23 N22 Zn21 . . 111.8(4) ?
C23 N22 H22 . . 108.6 ?
N22 C23 H23A . . 109.3 ?
N22 C23 H23B . . 109.3 ?
N22 C23 C24 . . 111.4(6) ?
H23A C23 H23B . . 108.0 ?
C24 C23 H23A . . 109.3 ?
C24 C23 H23B . . 109.3 ?
C23 C24 H24A . . 108.1 ?
C23 C24 H24B . . 108.1 ?
C23 C24 C25 . . 116.7(6) ?
H24A C24 H24B . . 107.3 ?
C25 C24 H24A . . 108.1 ?
C25 C24 H24B . . 108.1 ?
C24 C25 H25A . . 109.2 ?
C24 C25 H25B . . 109.2 ?
H25A C25 H25B . . 107.9 ?
N23 C25 C24 . . 111.9(5) ?
N23 C25 H25A . . 109.2 ?
N23 C25 H25B . . 109.2 ?
Zn21 N23 H23 . . 108.3 ?
C25 N23 Zn21 . . 113.7(4) ?
C25 N23 H23 . . 108.3 ?
C26 N23 Zn21 . . 103.0(3) ?
C26 N23 C25 . . 114.9(5) ?
C26 N23 H23 . . 108.3 ?
N23 C26 H26A . . 110.2 ?
N23 C26 H26B . . 110.2 ?
N23 C26 C27 . . 107.6(6) ?
H26A C26 H26B . . 108.5 ?
C27 C26 H26A . . 110.2 ?
C27 C26 H26B . . 110.2 ?
C26 C27 H27A . . 109.4 ?
C26 C27 H27B . . 109.4 ?
H27A C27 H27B . . 108.0 ?
N24 C27 C26 . . 111.3(8) ?
N24 C27 H27A . . 109.4 ?
N24 C27 H27B . . 109.4 ?
Zn21 N24 H24 . . 106.8 ?
C27 N24 Zn21 . . 106.3(5) ?
C27 N24 H24 . . 106.8 ?
C27 N24 C28 . . 111.8(6) ?
C28 N24 Zn21 . . 117.7(3) ?
C28 N24 H24 . . 106.8 ?
N24 C28 H28A . . 109.0 ?
N24 C28 H28B . . 109.0 ?
N24 C28 C29 . . 113.1(4) ?
H28A C28 H28B . . 107.8 ?
C29 C28 H28A . . 109.0 ?
C29 C28 H28B . . 109.0 ?
C28 C29 H29A . . 108.6 ?
C28 C29 H29B . . 108.6 ?
C28 C29 C30 . . 114.6(4) ?
H29A C29 H29B . . 107.6 ?
C30 C29 H29A . . 108.6 ?
C30 C29 H29B . . 108.6 ?
N21 C30 C29 . . 112.7(4) ?
N21 C30 H30A . . 109.0 ?
N21 C30 H30B . . 109.0 ?
C29 C30 H30A . . 109.0 ?
C29 C30 H30B . . 109.0 ?
H30A C30 H30B . . 107.8 ?
Zn21 N21' H21' . . 104.8 ?
C21' N21' Zn21 . . 109.4(6) ?
C21' N21' H21' . . 104.8 ?
C30' N21' Zn21 . . 118.7(7) ?
C30' N21' H21' . . 104.8 ?
C30' N21' C21' . . 112.9(8) ?
N21' C21' H21C . . 109.3 ?
N21' C21' H21D . . 109.3 ?
N21' C21' C22' . . 111.7(10) ?
H21C C21' H21D . . 107.9 ?
C22' C21' H21C . . 109.3 ?
C22' C21' H21D . . 109.3 ?
C21' C22' H22C . . 109.9 ?
C21' C22' H22D . . 109.9 ?
H22C C22' H22D . . 108.3 ?
N22' C22' C21' . . 109.1(11) ?
N22' C22' H22C . . 109.9 ?
N22' C22' H22D . . 109.9 ?
Zn21 N22' H22' . . 108.1 ?
C22' N22' Zn21 . . 102.9(8) ?
C22' N22' H22' . . 108.1 ?
C22' N22' C23' . . 113.7(10) ?
C23' N22' Zn21 . . 115.6(7) ?
C23' N22' H22' . . 108.1 ?
N22' C23' H23C . . 109.4 ?
N22' C23' H23D . . 109.4 ?
N22' C23' C24' . . 111.0(10) ?
H23C C23' H23D . . 108.0 ?
C24' C23' H23C . . 109.4 ?
C24' C23' H23D . . 109.4 ?
C23' C24' H24C . . 107.8 ?
C23' C24' H24D . . 107.8 ?
C23' C24' C25' . . 118.0(11) ?
H24C C24' H24D . . 107.2 ?
C25' C24' H24C . . 107.8 ?
C25' C24' H24D . . 107.8 ?
C24' C25' H25C . . 109.5 ?
C24' C25' H25D . . 109.5 ?
H25C C25' H25D . . 108.1 ?
N23' C25' C24' . . 110.8(10) ?
N23' C25' H25C . . 109.5 ?
N23' C25' H25D . . 109.5 ?
Zn21 N23' H23' . . 109.1 ?
C25' N23' Zn21 . . 114.0(7) ?
C25' N23' H23' . . 109.1 ?
C25' N23' C26' . . 114.0(13) ?
C26' N23' Zn21 . . 101.3(11) ?
C26' N23' H23' . . 109.1 ?
N23' C26' H26C . . 109.8 ?
N23' C26' H26D . . 109.8 ?
H26C C26' H26D . . 108.2 ?
C27' C26' N23' . . 109.4(17) ?
C27' C26' H26C . . 109.8 ?
C27' C26' H26D . . 109.8 ?
C26' C27' H27C . . 109.1 ?
C26' C27' H27D . . 109.1 ?
H27C C27' H27D . . 107.8 ?
N24' C27' C26' . . 112.5(15) ?
N24' C27' H27C . . 109.1 ?
N24' C27' H27D . . 109.1 ?
Zn21 N24' H24' . . 105.9 ?
C27' N24' Zn21 . . 109.0(7) ?
C27' N24' H24' . . 105.9 ?
C27' N24' C28' . . 111.6(9) ?
C28' N24' Zn21 . . 117.8(6) ?
C28' N24' H24' . . 105.9 ?
N24' C28' H28C . . 109.0 ?
N24' C28' H28D . . 109.0 ?
N24' C28' C29' . . 112.8(8) ?
H28C C28' H28D . . 107.8 ?
C29' C28' H28C . . 109.0 ?
C29' C28' H28D . . 109.0 ?
C28' C29' H29C . . 108.8 ?
C28' C29' H29D . . 108.8 ?
H29C C29' H29D . . 107.7 ?
C30' C29' C28' . . 113.6(10) ?
C30' C29' H29C . . 108.8 ?
C30' C29' H29D . . 108.8 ?
N21' C30' C29' . . 113.5(9) ?
N21' C30' H30C . . 108.9 ?
N21' C30' H30D . . 108.9 ?
C29' C30' H30C . . 108.9 ?
C29' C30' H30D . . 108.9 ?
H30C C30' H30D . . 107.7 ?
N31 Zn31 S12 . . 108.13(7) ?
N31 Zn31 N32 . . 83.03(10) ?
N31 Zn31 N33 . . 153.04(9) ?
N31 Zn31 N34 . . 94.57(10) ?
N32 Zn31 S12 . . 100.50(7) ?
N33 Zn31 S12 . . 98.35(7) ?
N33 Zn31 N32 . . 87.34(10) ?
N33 Zn31 N34 . . 82.96(10) ?
N34 Zn31 S12 . . 105.38(7) ?
N34 Zn31 N32 . . 153.40(9) ?
Zn31 N31 H31 . . 105.2 ?
C31 N31 Zn31 . . 108.09(19) ?
C31 N31 H31 . . 105.2 ?
C31 N31 C40 . . 111.9(2) ?
C40 N31 Zn31 . . 119.95(19) ?
C40 N31 H31 . . 105.2 ?
N31 C31 H31A . . 109.8 ?
N31 C31 H31B . . 109.8 ?
N31 C31 C32 . . 109.5(3) ?
H31A C31 H31B . . 108.2 ?
C32 C31 H31A . . 109.8 ?
C32 C31 H31B . . 109.8 ?
C31 C32 H32A . . 110.3 ?
C31 C32 H32B . . 110.3 ?
H32A C32 H32B . . 108.5 ?
N32 C32 C31 . . 107.2(2) ?
N32 C32 H32A . . 110.3 ?
N32 C32 H32B . . 110.3 ?
Zn31 N32 H32 . . 108.5 ?
C32 N32 Zn31 . . 102.91(18) ?
C32 N32 H32 . . 108.5 ?
C32 N32 C33 . . 114.1(2) ?
C33 N32 Zn31 . . 113.92(19) ?
C33 N32 H32 . . 108.5 ?
N32 C33 H33A . . 109.4 ?
N32 C33 H33B . . 109.4 ?
N32 C33 C34 . . 111.4(2) ?
H33A C33 H33B . . 108.0 ?
C34 C33 H33A . . 109.4 ?
C34 C33 H33B . . 109.4 ?
C33 C34 H34A . . 108.1 ?
C33 C34 H34B . . 108.1 ?
C33 C34 C35 . . 116.7(3) ?
H34A C34 H34B . . 107.3 ?
C35 C34 H34A . . 108.1 ?
C35 C34 H34B . . 108.1 ?
C34 C35 H35A . . 109.3 ?
C34 C35 H35B . . 109.3 ?
H35A C35 H35B . . 108.0 ?
N33 C35 C34 . . 111.5(3) ?
N33 C35 H35A . . 109.3 ?
N33 C35 H35B . . 109.3 ?
Zn31 N33 H33 . . 108.5 ?
C35 N33 Zn31 . . 113.57(19) ?
C35 N33 H33 . . 108.5 ?
C35 N33 C36 . . 113.7(2) ?
C36 N33 Zn31 . . 103.70(19) ?
C36 N33 H33 . . 108.5 ?
N33 C36 H36A . . 110.3 ?
N33 C36 H36B . . 110.3 ?
N33 C36 C37 . . 107.3(3) ?
H36A C36 H36B . . 108.5 ?
C37 C36 H36A . . 110.3 ?
C37 C36 H36B . . 110.3 ?
C36 C37 H37A . . 109.8 ?
C36 C37 H37B . . 109.8 ?
H37A C37 H37B . . 108.2 ?
N34 C37 C36 . . 109.6(3) ?
N34 C37 H37A . . 109.8 ?
N34 C37 H37B . . 109.8 ?
Zn31 N34 H34 . . 105.8 ?
C37 N34 Zn31 . . 107.20(19) ?
C37 N34 H34 . . 105.8 ?
C37 N34 C38 . . 112.0(2) ?
C38 N34 Zn31 . . 119.29(19) ?
C38 N34 H34 . . 105.8 ?
N34 C38 H38A . . 109.3 ?
N34 C38 H38B . . 109.3 ?
N34 C38 C39 . . 111.8(2) ?
H38A C38 H38B . . 107.9 ?
C39 C38 H38A . . 109.3 ?
C39 C38 H38B . . 109.3 ?
C38 C39 H39A . . 108.6 ?
C38 C39 H39B . . 108.6 ?
C38 C39 C40 . . 114.5(3) ?
H39A C39 H39B . . 107.6 ?
C40 C39 H39A . . 108.6 ?
C40 C39 H39B . . 108.6 ?
N31 C40 C39 . . 111.8(2) ?
N31 C40 H40A . . 109.3 ?
N31 C40 H40B . . 109.3 ?
C39 C40 H40A . . 109.3 ?
C39 C40 H40B . . 109.3 ?
H40A C40 H40B . . 107.9 ?
O2 Cl1 O1 . . 107.0(5) ?
O2 Cl1 O3 . . 109.2(4) ?
O3 Cl1 O1 . . 108.3(5) ?
O4 Cl1 O1 . . 108.7(5) ?
O4 Cl1 O2 . . 111.8(3) ?
O4 Cl1 O3 . . 111.6(3) ?
O11 Cl11 O12 . . 94(2) ?
O13 Cl11 O11 . . 117(2) ?
O13 Cl11 O12 . . 98.8(19) ?
O13 Cl11 O14 . . 123(2) ?
O14 Cl11 O11 . . 113(2) ?
O14 Cl11 O12 . . 103(2) ?
O21 Cl21 O22 . . 106.1(3) ?
O23 Cl21 O21 . . 111.4(4) ?
O23 Cl21 O22 . . 106.8(4) ?
O24 Cl21 O21 . . 111.9(4) ?
O24 Cl21 O22 . . 109.4(4) ?
O24 Cl21 O23 . . 110.9(4) ?
O31 Cl31 O32 . . 114.0(13) ?
O31 Cl31 O33 . . 117.4(17) ?
O31 Cl31 O34 . . 119(2) ?
O33 Cl31 O32 . . 98.0(18) ?
O34 Cl31 O32 . . 97(2) ?
O34 Cl31 O33 . . 108(2) ?
H41A O41 H41B . . 104.7 ?
H42A O42 H42B . . 114.1 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sb1 S1 . 2.3409(7) y
Sb1 S2 . 2.3593(7) y
Sb1 S3 . 2.3090(7) y
Sb1 S4 . 2.3168(7) y
S1 Zn1 . 2.4024(7) y
S2 Zn11 . 2.3694(8) y
Zn1 N1 . 2.137(2) y
Zn1 N2 . 2.118(2) y
Zn1 N3 . 2.144(2) y
Zn1 N4 . 2.116(2) y
N1 H1 . 1.0000 ?
N1 C1 . 1.484(4) ?
N1 C10 . 1.485(4) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C1 C2 . 1.527(5) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C2 N2 . 1.471(4) ?
N2 H2 . 1.0000 ?
N2 C3 . 1.478(4) ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C3 C4 . 1.525(5) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C4 C5 . 1.529(4) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C5 N3 . 1.479(4) ?
N3 H3 . 1.0000 ?
N3 C6 . 1.471(4) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C6 C7 . 1.524(5) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C7 N4 . 1.483(4) ?
N4 H4 . 1.0000 ?
N4 C8 . 1.487(4) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C8 C9 . 1.525(5) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C9 C10 . 1.525(5) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
Zn11 N11 . 2.107(3) y
Zn11 N12 . 2.124(3) y
Zn11 N13 . 2.135(3) y
Zn11 N14 . 2.134(3) y
N11 H11 . 1.0000 ?
N11 C11 . 1.484(5) ?
N11 C20 . 1.473(5) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C11 C12 . 1.522(7) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C12 N12 . 1.472(7) ?
N12 H12 . 1.0000 ?
N12 C13 . 1.475(6) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C13 C14 . 1.511(9) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C14 C15 . 1.521(8) ?
C15 H15A . 0.9900 ?
C15 H15B . 0.9900 ?
C15 N13 . 1.475(5) ?
N13 H13 . 1.0000 ?
N13 C16 . 1.509(5) ?
C16 H16A . 0.9900 ?
C16 H16B . 0.9900 ?
C16 C17 . 1.503(6) ?
C17 H17A . 0.9900 ?
C17 H17B . 0.9900 ?
C17 N14 . 1.469(5) ?
N14 H14 . 1.0000 ?
N14 C18 . 1.472(4) ?
C18 H18A . 0.9900 ?
C18 H18B . 0.9900 ?
C18 C19 . 1.513(5) ?
C19 H19A . 0.9900 ?
C19 H19B . 0.9900 ?
C19 C20 . 1.529(5) ?
C20 H20A . 0.9900 ?
C20 H20B . 0.9900 ?
Sb11 S11 . 2.3424(7) y
Sb11 S12 . 2.3572(8) y
Sb11 S13 . 2.3030(7) y
Sb11 S14 . 2.3100(7) y
S11 Zn21 . 2.3806(7) y
S12 Zn31 . 2.3870(8) y
Zn21 N21 . 2.166(4) y
Zn21 N22 . 2.115(4) y
Zn21 N23 . 2.080(4) y
Zn21 N24 . 2.133(3) y
Zn21 N21' . 2.143(9) y
Zn21 N22' . 2.239(9) y
Zn21 N23' . 2.144(8) y
Zn21 N24' . 2.054(8) y
N21 H21 . 1.0000 ?
N21 C21 . 1.472(6) ?
N21 C30 . 1.475(6) ?
C21 H21A . 0.9900 ?
C21 H21B . 0.9900 ?
C21 C22 . 1.510(8) ?
C22 H22A . 0.9900 ?
C22 H22B . 0.9900 ?
C22 N22 . 1.470(8) ?
N22 H22 . 1.0000 ?
N22 C23 . 1.485(8) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C23 C24 . 1.509(12) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C24 C25 . 1.513(11) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C25 N23 . 1.485(8) ?
N23 H23 . 1.0000 ?
N23 C26 . 1.478(8) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C26 C27 . 1.530(13) ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C27 N24 . 1.483(10) ?
N24 H24 . 1.0000 ?
N24 C28 . 1.484(6) ?
C28 H28A . 0.9900 ?
C28 H28B . 0.9900 ?
C28 C29 . 1.514(8) ?
C29 H29A . 0.9900 ?
C29 H29B . 0.9900 ?
C29 C30 . 1.521(8) ?
C30 H30A . 0.9900 ?
C30 H30B . 0.9900 ?
N21' H21' . 1.0000 ?
N21' C21' . 1.475(12) ?
N21' C30' . 1.463(13) ?
C21' H21C . 0.9900 ?
C21' H21D . 0.9900 ?
C21' C22' . 1.498(16) ?
C22' H22C . 0.9900 ?
C22' H22D . 0.9900 ?
C22' N22' . 1.438(16) ?
N22' H22' . 1.0000 ?
N22' C23' . 1.494(14) ?
C23' H23C . 0.9900 ?
C23' H23D . 0.9900 ?
C23' C24' . 1.522(18) ?
C24' H24C . 0.9900 ?
C24' H24D . 0.9900 ?
C24' C25' . 1.523(18) ?
C25' H25C . 0.9900 ?
C25' H25D . 0.9900 ?
C25' N23' . 1.443(15) ?
N23' H23' . 1.0000 ?
N23' C26' . 1.52(2) ?
C26' H26C . 0.9900 ?
C26' H26D . 0.9900 ?
C26' C27' . 1.51(3) ?
C27' H27C . 0.9900 ?
C27' H27D . 0.9900 ?
C27' N24' . 1.467(13) ?
N24' H24' . 1.0000 ?
N24' C28' . 1.491(13) ?
C28' H28C . 0.9900 ?
C28' H28D . 0.9900 ?
C28' C29' . 1.535(16) ?
C29' H29C . 0.9900 ?
C29' H29D . 0.9900 ?
C29' C30' . 1.516(15) ?
C30' H30C . 0.9900 ?
C30' H30D . 0.9900 ?
Zn31 N31 . 2.114(3) y
Zn31 N32 . 2.141(2) y
Zn31 N33 . 2.121(3) y
Zn31 N34 . 2.137(2) y
N31 H31 . 1.0000 ?
N31 C31 . 1.479(4) ?
N31 C40 . 1.488(4) ?
C31 H31A . 0.9900 ?
C31 H31B . 0.9900 ?
C31 C32 . 1.533(5) ?
C32 H32A . 0.9900 ?
C32 H32B . 0.9900 ?
C32 N32 . 1.476(4) ?
N32 H32 . 1.0000 ?
N32 C33 . 1.480(4) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C33 C34 . 1.522(5) ?
C34 H34A . 0.9900 ?
C34 H34B . 0.9900 ?
C34 C35 . 1.525(5) ?
C35 H35A . 0.9900 ?
C35 H35B . 0.9900 ?
C35 N33 . 1.477(4) ?
N33 H33 . 1.0000 ?
N33 C36 . 1.480(4) ?
C36 H36A . 0.9900 ?
C36 H36B . 0.9900 ?
C36 C37 . 1.522(5) ?
C37 H37A . 0.9900 ?
C37 H37B . 0.9900 ?
C37 N34 . 1.485(4) ?
N34 H34 . 1.0000 ?
N34 C38 . 1.486(4) ?
C38 H38A . 0.9900 ?
C38 H38B . 0.9900 ?
C38 C39 . 1.529(5) ?
C39 H39A . 0.9900 ?
C39 H39B . 0.9900 ?
C39 C40 . 1.532(5) ?
C40 H40A . 0.9900 ?
C40 H40B . 0.9900 ?
Cl1 O1 . 1.464(6) ?
Cl1 O2 . 1.439(5) ?
Cl1 O3 . 1.448(5) ?
Cl1 O4 . 1.403(4) ?
Cl11 O11 . 1.46(2) ?
Cl11 O12 . 1.50(2) ?
Cl11 O13 . 1.375(18) ?
Cl11 O14 . 1.38(2) ?
Cl21 O21 . 1.440(5) ?
Cl21 O22 . 1.458(5) ?
Cl21 O23 . 1.411(4) ?
Cl21 O24 . 1.410(5) ?
Cl31 O31 . 1.338(15) ?
Cl31 O32 . 1.539(18) ?
Cl31 O33 . 1.437(19) ?
Cl31 O34 . 1.39(2) ?
O41 H41A . 0.8206 ?
O41 H41B . 0.8199 ?
O42 H42A . 0.8197 ?
O42 H42B . 0.8174 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N4 H4 S2 . 1.00 2.30 3.289(2) 172.4
N11 H11 O42 . 1.00 2.00 2.948(5) 157.4
N12 H12 S4 . 1.00 2.40 3.404(3) 178.0
N13 H13 S3 . 1.00 2.46 3.444(3) 169.4
N14 H14 O24 . 1.00 2.17 3.135(6) 162.6
N14 H14 O31 . 1.00 2.28 3.115(19) 140.1
N14 H14 O33 . 1.00 2.47 3.41(4) 155.7
N22 H22 O3 . 1.00 2.16 3.158(6) 175.1
N23 H23 O41 . 1.00 2.35 3.235(6) 146.9
N24 H24 S12 . 1.00 2.56 3.483(3) 154.2
N22' H22' O12 . 1.00 2.29 3.27(3) 165.8
N31 H31 S14 . 1.00 2.36 3.355(3) 174.2
N33 H33 S3 2 1.00 2.53 3.419(3) 147.9
N34 H34 S13 . 1.00 2.58 3.532(2) 158.7
O41 H41A S14 1_655 0.82 2.48 3.256(4) 158.3
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
Zn1 N1 C1 C2 . . . . 30.6(3) ?
Zn1 N1 C10 C9 . . . . -45.9(3) ?
Zn1 N2 C3 C4 . . . . -66.3(3) ?
Zn1 N3 C6 C7 . . . . -52.6(2) ?
Zn1 N4 C8 C9 . . . . 47.0(3) ?
N1 C1 C2 N2 . . . . -56.6(3) ?
C1 N1 C10 C9 . . . . -172.9(3) ?
C1 C2 N2 Zn1 . . . . 51.4(3) ?
C1 C2 N2 C3 . . . . 176.3(2) ?
C2 N2 C3 C4 . . . . 173.8(2) ?
N2 C3 C4 C5 . . . . 67.7(3) ?
C3 C4 C5 N3 . . . . -65.8(3) ?
C4 C5 N3 Zn1 . . . . 63.0(3) ?
C4 C5 N3 C6 . . . . -177.6(2) ?
C5 N3 C6 C7 . . . . -178.1(2) ?
N3 C6 C7 N4 . . . . 56.5(3) ?
C6 C7 N4 Zn1 . . . . -28.9(3) ?
C6 C7 N4 C8 . . . . -164.1(2) ?
C7 N4 C8 C9 . . . . 176.5(2) ?
N4 C8 C9 C10 . . . . -75.8(3) ?
C8 C9 C10 N1 . . . . 75.5(3) ?
C10 N1 C1 C2 . . . . 163.6(3) ?
Zn11 N11 C11 C12 . . . . 51.1(3) ?
Zn11 N11 C20 C19 . . . . -61.3(3) ?
Zn11 N12 C13 C14 . . . . -49.6(5) ?
Zn11 N13 C16 C17 . . . . -24.3(4) ?
Zn11 N14 C18 C19 . . . . 65.6(3) ?
N11 C11 C12 N12 . . . . -49.4(5) ?
C11 N11 C20 C19 . . . . -178.3(3) ?
C11 C12 N12 Zn11 . . . . 20.0(5) ?
C11 C12 N12 C13 . . . . 152.6(4) ?
C12 N12 C13 C14 . . . . -177.3(4) ?
N12 C13 C14 C15 . . . . 72.4(5) ?
C13 C14 C15 N13 . . . . -77.5(5) ?
C14 C15 N13 Zn11 . . . . 57.5(4) ?
C14 C15 N13 C16 . . . . -177.3(4) ?
C15 N13 C16 C17 . . . . -152.9(4) ?
N13 C16 C17 N14 . . . . 54.2(4) ?
C16 C17 N14 Zn11 . . . . -55.1(3) ?
C16 C17 N14 C18 . . . . -176.3(3) ?
C17 N14 C18 C19 . . . . -177.6(3) ?
N14 C18 C19 C20 . . . . -70.1(4) ?
C18 C19 C20 N11 . . . . 66.4(4) ?
C20 N11 C11 C12 . . . . 174.7(3) ?
Zn21 N21 C21 C22 . . . . -26.1(6) ?
Zn21 N21 C30 C29 . . . . 51.0(5) ?
Zn21 N22 C23 C24 . . . . 63.2(7) ?
Zn21 N23 C26 C27 . . . . 53.6(6) ?
Zn21 N24 C28 C29 . . . . -55.3(5) ?
Zn21 N21' C21' C22' . . . . -26.7(12) ?
Zn21 N21' C30' C29' . . . . 43.7(13) ?
Zn21 N22' C23' C24' . . . . 60.1(12) ?
Zn21 N23' C26' C27' . . . . 47(2) ?
Zn21 N24' C28' C29' . . . . -50.3(11) ?
N21 C21 C22 N22 . . . . 55.0(6) ?
C21 N21 C30 C29 . . . . 177.4(5) ?
C21 C22 N22 Zn21 . . . . -54.1(4) ?
C21 C22 N22 C23 . . . . -176.8(5) ?
C22 N22 C23 C24 . . . . -178.1(5) ?
N22 C23 C24 C25 . . . . -70.8(8) ?
C23 C24 C25 N23 . . . . 68.6(7) ?
C24 C25 N23 Zn21 . . . . -60.6(5) ?
C24 C25 N23 C26 . . . . -179.0(5) ?
C25 N23 C26 C27 . . . . 177.8(6) ?
N23 C26 C27 N24 . . . . -54.8(9) ?
C26 C27 N24 Zn21 . . . . 25.2(8) ?
C26 C27 N24 C28 . . . . 154.9(6) ?
C27 N24 C28 C29 . . . . -178.8(5) ?
N24 C28 C29 C30 . . . . 74.3(5) ?
C28 C29 C30 N21 . . . . -71.3(5) ?
C30 N21 C21 C22 . . . . -158.6(5) ?
N21' C21' C22' N22' . . . . 55.8(15) ?
C21' N21' C30' C29' . . . . 173.7(10) ?
C21' C22' N22' Zn21 . . . . -52.1(12) ?
C21' C22' N22' C23' . . . . -177.9(11) ?
C22' N22' C23' C24' . . . . 178.8(11) ?
N22' C23' C24' C25' . . . . -62.2(14) ?
C23' C24' C25' N23' . . . . 68.6(14) ?
C24' C25' N23' Zn21 . . . . -71.9(10) ?
C24' C25' N23' C26' . . . . 172.5(16) ?
C25' N23' C26' C27' . . . . 170.2(15) ?
N23' C26' C27' N24' . . . . -51(2) ?
C26' C27' N24' Zn21 . . . . 24.7(15) ?
C26' C27' N24' C28' . . . . 156.4(14) ?
C27' N24' C28' C29' . . . . -177.4(9) ?
N24' C28' C29' C30' . . . . 76.3(12) ?
C28' C29' C30' N21' . . . . -72.3(13) ?
C30' N21' C21' C22' . . . . -161.3(11) ?
Zn31 N31 C31 C32 . . . . -31.4(3) ?
Zn31 N31 C40 C39 . . . . 46.8(3) ?
Zn31 N32 C33 C34 . . . . 64.0(3) ?
Zn31 N33 C36 C37 . . . . 52.6(3) ?
Zn31 N34 C38 C39 . . . . -47.1(3) ?
N31 C31 C32 N32 . . . . 58.6(3) ?
C31 N31 C40 C39 . . . . 174.9(2) ?
C31 C32 N32 Zn31 . . . . -52.7(2) ?
C31 C32 N32 C33 . . . . -176.6(2) ?
C32 N32 C33 C34 . . . . -178.2(3) ?
N32 C33 C34 C35 . . . . -66.2(4) ?
C33 C34 C35 N33 . . . . 67.1(4) ?
C34 C35 N33 Zn31 . . . . -65.5(3) ?
C34 C35 N33 C36 . . . . 176.2(3) ?
C35 N33 C36 C37 . . . . 176.5(3) ?
N33 C36 C37 N34 . . . . -58.9(3) ?
C36 C37 N34 Zn31 . . . . 32.4(3) ?
C36 C37 N34 C38 . . . . 165.0(3) ?
C37 N34 C38 C39 . . . . -173.5(3) ?
N34 C38 C39 C40 . . . . 75.5(3) ?
C38 C39 C40 N31 . . . . -75.1(3) ?
C40 N31 C31 C32 . . . . -165.6(2) ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.592(5)
2 0.408(5)
