#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/28/4322811.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_4322811
loop_
_publ_author_name
'Rainer Burth'
'Michael Gelinsky'
'Heinrich Vahrenkamp'
_publ_section_title
;
 Controlled Formation of Tri- and Octanuclear Benzylthiolate Complexes of
 Zinc
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2833
_journal_page_last               2836
_journal_paper_doi               10.1021/ic971402j
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         (C13H22N)2(C112H112S17Zn8)(CH4O)5
_chemical_formula_sum            'C143 H176 N2 O5 S17 Zn8'
_chemical_formula_weight         3071.22
_chemical_name_common            '[BzEt3N]2[Zn8S(BzS)16]'
_chemical_name_systematic
;
Bis-[triethylbenzylammonium][(μ4-sulfido)-hexadeca-(benzylthiolato)-
octa-zincate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.82(3)
_cell_angle_beta                 100.11(3)
_cell_angle_gamma                91.14(3)
_cell_formula_units_Z            2
_cell_length_a                   16.739(3)
_cell_length_b                   16.762(3)
_cell_length_c                   28.154(6)
_cell_measurement_temperature    205(2)
_cell_volume                     7423(3)
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      205(2)
_diffrn_measured_fraction_theta_full 0.600
_diffrn_measured_fraction_theta_max 0.600
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_measurement_method       'phi-mode, oscillation'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            29380
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        None
_diffrn_standards_interval_count None
_diffrn_standards_interval_time  None
_diffrn_standards_number         None
_exptl_absorpt_coefficient_mu    1.559
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       isometric
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.904
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1565
_refine_ls_number_reflns         21887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0499
_refine_ls_shift/su_max          0.076
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0751P)²+6.5801P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1373
_reflns_number_gt                16130
_reflns_number_total             21887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic971402j_2.cif
_cod_data_source_block           g2f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'None' changed to 'none'
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 1673 2011-04-08 12:14:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+6.5801P] 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^)+(0.0751P)^2^+6.5801P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'direct method' was changed to
'direct'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_database_code               4322811
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.40026(3) 0.13860(3) 0.19252(2) 0.03434(13) Uani 1 d . . .
Zn2 Zn 0.19738(3) 0.03948(3) 0.198631(19) 0.03360(13) Uani 1 d . . .
Zn3 Zn 0.40728(3) 0.02283(3) 0.30034(2) 0.03550(13) Uani 1 d . . .
Zn4 Zn 0.20808(3) 0.04537(4) 0.33531(2) 0.04274(15) Uani 1 d . . .
Zn5 Zn 0.36555(3) -0.08552(4) 0.16095(2) 0.04136(14) Uani 1 d . . .
Zn6 Zn 0.19936(3) 0.25156(4) 0.16497(2) 0.03806(13) Uani 1 d . . .
Zn7 Zn 0.30854(3) 0.22709(3) 0.30011(2) 0.03521(13) Uani 1 d . . .
Zn8 Zn 0.54066(3) 0.21868(4) 0.32932(2) 0.04352(15) Uani 1 d . . .
S1 S 0.32764(6) 0.10718(7) 0.24800(4) 0.0300(2) Uani 1 d . . .
S2 S 0.22095(7) -0.06953(7) 0.14026(4) 0.0378(3) Uani 1 d . . .
S3 S 0.11266(6) 0.13216(8) 0.15658(4) 0.0376(3) Uani 1 d . . .
S4 S 0.13651(7) -0.01589(8) 0.25203(5) 0.0411(3) Uani 1 d . . .
S5 S 0.32841(8) -0.02932(9) 0.34622(5) 0.0452(3) Uani 1 d . . .
S6 S 0.44509(7) -0.08022(8) 0.24547(5) 0.0446(3) Uani 1 d . . .
S7 S 0.53043(7) 0.09530(9) 0.35548(5) 0.0428(3) Uani 1 d . . .
S8 S 0.41594(7) 0.02497(8) 0.13406(5) 0.0425(3) Uani 1 d . . .
S9 S 0.32701(7) 0.23206(8) 0.14547(4) 0.0369(3) Uani 1 d . . .
S10 S 0.53330(7) 0.19567(8) 0.24282(5) 0.0423(3) Uani 1 d . . .
S11 S 0.24057(7) 0.31847(8) 0.24997(5) 0.0401(3) Uani 1 d . . .
S12 S 0.12764(7) 0.33114(9) 0.11095(5) 0.0453(3) Uani 1 d . . .
S13 S 0.22915(7) 0.18999(8) 0.35077(4) 0.0401(3) Uani 1 d . . .
S14 S 0.43694(7) 0.29261(9) 0.35396(5) 0.0471(3) Uani 1 d . . .
S15 S 0.67214(7) 0.28469(10) 0.36619(5) 0.0502(3) Uani 1 d . . .
S16 S 0.38816(8) -0.21398(9) 0.12431(5) 0.0478(3) Uani 1 d . . .
S17 S 0.13573(9) 0.02589(10) 0.39030(5) 0.0534(4) Uani 1 d . . .
C2A C 0.1817(3) -0.1635(3) 0.15588(19) 0.0419(11) Uani 1 d . . .
H2A1 H 0.2253 -0.1993 0.1607 0.050 Uiso 1 d R . .
H2A2 H 0.1604 -0.1454 0.1869 0.050 Uiso 1 d R . .
C2B C 0.1144(3) -0.2102(3) 0.11238(19) 0.0403(11) Uani 1 d . . .
C2C C 0.1330(3) -0.2613(4) 0.0736(2) 0.0472(13) Uani 1 d . . .
H2C H 0.1873 -0.2700 0.0721 0.057 Uiso 1 d R . .
C2D C 0.0710(3) -0.3048(4) 0.0335(2) 0.0542(14) Uani 1 d . . .
H2D H 0.0872 -0.3417 0.0059 0.065 Uiso 1 d R . .
C2E C -0.0124(3) -0.2973(4) 0.0303(2) 0.0562(15) Uani 1 d . . .
H2E H -0.0507 -0.3273 0.0023 0.067 Uiso 1 d R . .
C2F C -0.0323(3) -0.2470(4) 0.0690(3) 0.0607(16) Uani 1 d . . .
H2F H -0.0866 -0.2383 0.0702 0.073 Uiso 1 d R . .
C2G C 0.0299(3) -0.2031(4) 0.1098(2) 0.0498(14) Uani 1 d . . .
H2G H 0.0137 -0.1672 0.1378 0.060 Uiso 1 d R . .
C3A C 0.0887(3) 0.0917(4) 0.08777(18) 0.0489(14) Uani 1 d . . .
H3A1 H 0.1064 0.1347 0.0743 0.059 Uiso 1 d R . .
H3A2 H 0.1215 0.0448 0.0778 0.059 Uiso 1 d R . .
C3B C -0.0009(3) 0.0634(3) 0.06204(18) 0.0392(11) Uani 1 d . . .
C3C C -0.0507(4) 0.1086(4) 0.0294(2) 0.0581(15) Uani 1 d . . .
H3C H -0.0261 0.1557 0.0252 0.070 Uiso 1 d R . .
C3D C -0.1328(4) 0.0833(6) 0.0036(3) 0.080(2) Uani 1 d . . .
H3D H -0.1633 0.1127 -0.0156 0.096 Uiso 1 d R . .
C3E C -0.1650(4) 0.0096(6) 0.0110(3) 0.096(4) Uani 1 d . . .
H3E H -0.2183 -0.0106 -0.0043 0.115 Uiso 1 d R . .
C3F C -0.1164(5) -0.0350(6) 0.0420(3) 0.094(3) Uani 1 d . . .
H3F H -0.1392 -0.0841 0.0448 0.113 Uiso 1 d R . .
C3G C -0.0352(4) -0.0078(4) 0.0679(3) 0.0647(17) Uani 1 d . . .
H3G H -0.0059 -0.0363 0.0882 0.078 Uiso 1 d R . .
C4A C 0.0276(3) 0.0099(4) 0.2429(2) 0.0539(15) Uani 1 d . . .
H4A1 H 0.0146 0.0363 0.2759 0.065 Uiso 1 d R . .
H4A2 H 0.0220 0.0508 0.2244 0.065 Uiso 1 d R . .
C4B C -0.0339(3) -0.0619(4) 0.2163(2) 0.0495(14) Uani 1 d . . .
C4C C -0.0300(4) -0.1323(5) 0.2366(3) 0.074(2) Uani 1 d . . .
H4C H 0.0082 -0.1318 0.2650 0.089 Uiso 1 d R . .
C4D C -0.0862(5) -0.1995(6) 0.2124(4) 0.096(3) Uani 1 d . . .
H4D H -0.0858 -0.2463 0.2238 0.115 Uiso 1 d R . .
C4E C -0.1465(4) -0.1979(6) 0.1699(4) 0.095(3) Uani 1 d . . .
H4E H -0.1833 -0.2442 0.1542 0.114 Uiso 1 d R . .
C4F C -0.1545(4) -0.1290(7) 0.1499(3) 0.097(3) Uani 1 d . . .
H4F H -0.1944 -0.1302 0.1221 0.117 Uiso 1 d R . .
C4G C -0.0975(4) -0.0603(5) 0.1728(3) 0.072(2) Uani 1 d . . .
H4G H -0.1008 -0.0135 0.1614 0.086 Uiso 1 d R . .
C5A C 0.3847(4) 0.0021(4) 0.4138(2) 0.0591(15) Uani 1 d . . .
H5A1 H 0.4280 0.0439 0.4172 0.071 Uiso 1 d R . .
H5A2 H 0.3470 0.0294 0.4347 0.071 Uiso 1 d R . .
C5B C 0.4239(3) -0.0675(4) 0.4374(2) 0.0485(13) Uani 1 d . . .
C5C C 0.5041(4) -0.0827(6) 0.4432(3) 0.077(2) Uani 1 d . . .
H5C H 0.5384 -0.0509 0.4319 0.093 Uiso 1 d R . .
C5D C 0.5415(5) -0.1430(7) 0.4666(3) 0.090(3) Uani 1 d . . .
H5D H 0.5974 -0.1480 0.4702 0.108 Uiso 1 d R . .
C5E C 0.4997(5) -0.1914(7) 0.4825(4) 0.096(3) Uani 1 d . . .
H5E H 0.5229 -0.2309 0.4969 0.115 Uiso 1 d R . .
C5F C 0.4184(7) -0.1738(12) 0.4819(8) 0.204(10) Uani 1 d . . .
H5F H 0.3863 -0.2053 0.4948 0.245 Uiso 1 d R . .
C5G C 0.3804(5) -0.1153(10) 0.4559(6) 0.175(8) Uani 1 d . . .
H5G H 0.3240 -0.1146 0.4503 0.210 Uiso 1 d R . .
C6A C 0.4194(4) -0.1788(4) 0.2612(2) 0.0552(14) Uani 1 d . . .
H6A1 H 0.3801 -0.1671 0.2834 0.066 Uiso 1 d R . .
H6A2 H 0.3940 -0.2211 0.2304 0.066 Uiso 1 d R . .
C6B C 0.4965(4) -0.2163(5) 0.2883(3) 0.0669(17) Uani 1 d . . .
C6C C 0.5608(5) -0.2315(7) 0.2668(4) 0.105(4) Uani 1 d . . .
H6C H 0.5609 -0.2219 0.2359 0.126 Uiso 1 d R . .
C6D C 0.6310(6) -0.2661(8) 0.2913(4) 0.126(4) Uani 1 d . . .
H6D H 0.6750 -0.2742 0.2749 0.151 Uiso 1 d R . .
C6E C 0.6386(7) -0.2866(8) 0.3369(5) 0.136(5) Uani 1 d . . .
H6E H 0.6861 -0.3065 0.3504 0.163 Uiso 1 d R . .
C6F C 0.5746(7) -0.2727(7) 0.3585(4) 0.114(4) Uani 1 d . . .
H6F H 0.5749 -0.2871 0.3880 0.137 Uiso 1 d R . .
C6G C 0.5036(5) -0.2381(5) 0.3347(3) 0.085(2) Uani 1 d . . .
H6G H 0.4603 -0.2289 0.3517 0.102 Uiso 1 d R . .
C7A C 0.6187(3) 0.0457(4) 0.3381(2) 0.0469(12) Uani 1 d . . .
H7A1 H 0.6015 -0.0035 0.3094 0.056 Uiso 1 d R . .
H7A2 H 0.6507 0.0837 0.3272 0.056 Uiso 1 d R . .
C7B C 0.6771(3) 0.0182(4) 0.3825(2) 0.0459(12) Uani 1 d . . .
C7C C 0.6754(3) -0.0608(4) 0.3877(2) 0.0548(14) Uani 1 d . . .
H7C H 0.6401 -0.1021 0.3634 0.066 Uiso 1 d R . .
C7D C 0.7270(4) -0.0859(5) 0.4301(3) 0.0680(17) Uani 1 d . . .
H7D H 0.7213 -0.1407 0.4310 0.082 Uiso 1 d R . .
C7E C 0.7810(4) -0.0292(5) 0.4678(3) 0.0683(18) Uani 1 d . . .
H7E H 0.8141 -0.0437 0.4938 0.082 Uiso 1 d R . .
C7F C 0.7845(4) 0.0501(5) 0.4622(3) 0.0681(18) Uani 1 d . . .
H7F H 0.8191 0.0916 0.4869 0.082 Uiso 1 d R . .
C7G C 0.7331(3) 0.0750(4) 0.4204(2) 0.0571(15) Uani 1 d . . .
H7G H 0.7390 0.1296 0.4192 0.068 Uiso 1 d R . .
C8A C 0.5297(3) 0.0111(4) 0.1504(2) 0.0595(16) Uani 1 d . . .
H8A1 H 0.5536 0.0502 0.1829 0.071 Uiso 1 d R . .
H8A2 H 0.5385 -0.0452 0.1519 0.071 Uiso 1 d R . .
C8B C 0.5649(3) 0.0284(4) 0.1093(3) 0.0638(18) Uani 1 d . . .
C8C C 0.5938(4) 0.1053(5) 0.1090(3) 0.074(2) Uani 1 d . . .
H8C H 0.5897 0.1511 0.1364 0.088 Uiso 1 d R . .
C8D C 0.6274(5) 0.1210(6) 0.0719(4) 0.099(3) Uani 1 d . . .
H8D H 0.6461 0.1747 0.0740 0.119 Uiso 1 d R . .
C8E C 0.6344(7) 0.0600(7) 0.0360(5) 0.151(6) Uani 1 d . . .
H8E H 0.6504 0.0672 0.0074 0.181 Uiso 1 d R . .
C8F C 0.6060(14) -0.0148(9) 0.0351(7) 0.276(14) Uani 1 d . . .
H8F H 0.6149 -0.0606 0.0091 0.331 Uiso 1 d R . .
C8G C 0.5750(10) -0.0316(6) 0.0739(5) 0.209(10) Uani 1 d . . .
H8G H 0.5654 -0.0860 0.0747 0.251 Uiso 1 d R . .
C9A C 0.2929(3) 0.1778(4) 0.07877(18) 0.0468(13) Uani 1 d . . .
H9A1 H 0.3160 0.1240 0.0709 0.056 Uiso 1 d R . .
H9A2 H 0.2342 0.1675 0.0721 0.056 Uiso 1 d R . .
C9B C 0.3174(3) 0.2267(4) 0.04407(19) 0.0464(13) Uani 1 d . . .
C9C C 0.2624(4) 0.2746(5) 0.0180(2) 0.0595(16) Uani 1 d . . .
H9C H 0.2100 0.2786 0.0247 0.071 Uiso 1 d R . .
C9D C 0.2834(5) 0.3158(6) -0.0160(3) 0.087(3) Uani 1 d . . .
H9D H 0.2471 0.3457 -0.0317 0.104 Uiso 1 d R . .
C9E C 0.3606(6) 0.3087(7) -0.0228(3) 0.102(4) Uani 1 d . . .
H9E H 0.3772 0.3303 -0.0468 0.122 Uiso 1 d R . .
C9F C 0.4176(5) 0.2635(6) 0.0038(3) 0.094(3) Uani 1 d . . .
H9F H 0.4712 0.2654 -0.0008 0.113 Uiso 1 d R . .
C9G C 0.3965(4) 0.2207(5) 0.0370(3) 0.075(2) Uani 1 d . . .
H9G H 0.4335 0.1920 0.0532 0.090 Uiso 1 d R . .
C10A C 0.5417(3) 0.3010(4) 0.2329(2) 0.0516(14) Uani 1 d . . .
H10A H 0.4879 0.3132 0.2186 0.062 Uiso 1 d R . .
H10B H 0.5588 0.3425 0.2655 0.062 Uiso 1 d R . .
C10B C 0.5968(3) 0.3109(4) 0.1997(2) 0.0491(13) Uani 1 d . . .
C10C C 0.6830(4) 0.3096(6) 0.2190(3) 0.076(2) Uani 1 d . . .
H10C H 0.7019 0.3008 0.2501 0.091 Uiso 1 d R . .
C10D C 0.7335(4) 0.3209(7) 0.1888(3) 0.094(3) Uani 1 d . . .
H10D H 0.7895 0.3199 0.1984 0.113 Uiso 1 d R . .
C10E C 0.7001(5) 0.3349(6) 0.1418(3) 0.088(3) Uani 1 d . . .
H10E H 0.7362 0.3440 0.1220 0.105 Uiso 1 d R . .
C10F C 0.6171(5) 0.3358(6) 0.1234(3) 0.087(3) Uani 1 d . . .
H10F H 0.5984 0.3473 0.0931 0.104 Uiso 1 d R . .
C10G C 0.5642(4) 0.3231(5) 0.1520(3) 0.0652(17) Uani 1 d . . .
H10G H 0.5082 0.3197 0.1408 0.078 Uiso 1 d R . .
C11A C 0.1372(3) 0.3291(4) 0.2617(2) 0.0491(13) Uani 1 d . . .
H11A H 0.0992 0.3195 0.2300 0.059 Uiso 1 d R . .
H11B H 0.1232 0.2882 0.2779 0.059 Uiso 1 d R . .
C11B C 0.1328(3) 0.4101(4) 0.2927(2) 0.0461(13) Uani 1 d . . .
C11C C 0.1541(4) 0.4203(4) 0.3451(2) 0.0578(15) Uani 1 d . . .
H11C H 0.1702 0.3772 0.3585 0.069 Uiso 1 d R . .
C11D C 0.1476(5) 0.4946(5) 0.3729(3) 0.080(2) Uani 1 d . . .
H11D H 0.1612 0.5078 0.4079 0.096 Uiso 1 d R . .
C11E C 0.1216(5) 0.5593(5) 0.3510(3) 0.085(3) Uani 1 d . . .
H11E H 0.1177 0.6118 0.3731 0.102 Uiso 1 d R . .
C11F C 0.1008(4) 0.5507(5) 0.2988(3) 0.075(2) Uani 1 d . . .
H11F H 0.0839 0.5945 0.2864 0.090 Uiso 1 d R . .
C11G C 0.1069(4) 0.4755(4) 0.2704(2) 0.0599(16) Uani 1 d . . .
H11G H 0.0942 0.4639 0.2355 0.072 Uiso 1 d R . .
C12A C 0.0177(3) 0.3208(4) 0.1097(2) 0.0483(13) Uani 1 d . . .
H12A H -0.0094 0.2875 0.0763 0.058 Uiso 1 d R . .
H12B H 0.0080 0.2914 0.1335 0.058 Uiso 1 d R . .
C12B C -0.0182(3) 0.3995(4) 0.1223(2) 0.0551(15) Uani 1 d . . .
C12C C -0.0605(4) 0.4100(6) 0.1585(3) 0.078(2) Uani 1 d . . .
H12C H -0.0661 0.3694 0.1745 0.093 Uiso 1 d R . .
C12D C -0.0955(5) 0.4832(9) 0.1698(4) 0.129(5) Uani 1 d . . .
H12D H -0.1277 0.4933 0.1943 0.154 Uiso 1 d R . .
C12E C -0.0876(5) 0.5448(7) 0.1469(6) 0.146(7) Uani 1 d . . .
H12E H -0.1083 0.5956 0.1607 0.175 Uiso 1 d R . .
C12F C -0.0472(5) 0.5364(6) 0.1083(5) 0.118(4) Uani 1 d . . .
H12F H -0.0454 0.5762 0.0913 0.142 Uiso 1 d R . .
C12G C -0.0118(4) 0.4638(4) 0.0978(3) 0.076(2) Uani 1 d . . .
H12G H 0.0183 0.4525 0.0721 0.091 Uiso 1 d R . .
C13A C 0.3035(3) 0.2055(4) 0.41527(19) 0.0480(13) Uani 1 d . . .
H13A H 0.3054 0.1530 0.4234 0.058 Uiso 1 d R . .
H13B H 0.3579 0.2219 0.4123 0.058 Uiso 1 d R . .
C13B C 0.2792(3) 0.2667(4) 0.45359(19) 0.0451(12) Uani 1 d . . .
C13C C 0.2344(4) 0.2397(4) 0.4826(2) 0.0577(15) Uani 1 d . . .
H13C H 0.2173 0.1837 0.4755 0.069 Uiso 1 d R . .
C13D C 0.2153(5) 0.2953(5) 0.5203(2) 0.075(2) Uani 1 d . . .
H13D H 0.1846 0.2804 0.5414 0.091 Uiso 1 d R . .
C13E C 0.2397(5) 0.3774(6) 0.5277(3) 0.086(3) Uani 1 d . . .
H13E H 0.2291 0.4166 0.5564 0.103 Uiso 1 d R . .
C13F C 0.2834(5) 0.4040(5) 0.4992(3) 0.089(3) Uani 1 d . . .
H13F H 0.2961 0.4606 0.5048 0.107 Uiso 1 d R . .
C13G C 0.3013(4) 0.3476(4) 0.4607(3) 0.0661(17) Uani 1 d . . .
H13G H 0.3304 0.3626 0.4389 0.079 Uiso 1 d R . .
C14A C 0.4510(4) 0.3914(4) 0.3363(3) 0.0662(18) Uani 1 d . . .
H14A H 0.5065 0.3968 0.3302 0.079 Uiso 1 calc R . .
H14B H 0.4132 0.3877 0.3048 0.079 Uiso 1 calc R . .
C14B C 0.4386(3) 0.4583(3) 0.3716(2) 0.078(2) Uani 1 d G . .
C14C C 0.3659(3) 0.4965(5) 0.3670(3) 0.183(6) Uani 1 d G . .
H14C H 0.3246 0.4743 0.3384 0.219 Uiso 1 calc R . .
C14D C 0.3541(4) 0.5676(6) 0.4046(4) 0.247(9) Uani 1 d G . .
H14D H 0.3049 0.5934 0.4014 0.296 Uiso 1 calc R . .
C14E C 0.4151(5) 0.6005(6) 0.4468(4) 0.254(14) Uani 1 d G . .
H14E H 0.4071 0.6486 0.4722 0.305 Uiso 1 calc R . .
C14F C 0.4878(4) 0.5623(6) 0.4515(3) 0.247(9) Uani 1 d G . .
H14F H 0.5290 0.5846 0.4800 0.296 Uiso 1 calc R . .
C14G C 0.4996(3) 0.4912(5) 0.4138(3) 0.183(6) Uani 1 d G . .
H14G H 0.5487 0.4654 0.4170 0.219 Uiso 1 calc R . .
C15A C 0.6744(3) 0.3164(5) 0.4321(2) 0.072(2) Uani 1 d . . .
H15A H 0.6472 0.3678 0.4403 0.086 Uiso 1 d R . .
H15B H 0.6432 0.2747 0.4404 0.086 Uiso 1 d R . .
C15B C 0.7617(3) 0.3336(4) 0.4668(2) 0.0552(15) Uani 1 d . . .
C15C C 0.8109(4) 0.4006(5) 0.4668(3) 0.0672(18) Uani 1 d . . .
H15C H 0.7914 0.4344 0.4469 0.081 Uiso 1 d R . .
C15D C 0.8906(4) 0.4177(6) 0.4964(3) 0.090(3) Uani 1 d . . .
H15D H 0.9230 0.4633 0.4963 0.108 Uiso 1 d R . .
C15E C 0.9254(5) 0.3660(7) 0.5273(3) 0.096(3) Uani 1 d . . .
H15E H 0.9780 0.3793 0.5460 0.116 Uiso 1 d R . .
C15F C 0.8813(5) 0.2996(7) 0.5299(3) 0.088(3) Uani 1 d . . .
H15F H 0.9037 0.2656 0.5488 0.105 Uiso 1 d R . .
C15G C 0.7979(5) 0.2825(5) 0.4995(3) 0.077(2) Uani 1 d . . .
H15G H 0.7655 0.2385 0.5019 0.092 Uiso 1 d R . .
C16A C 0.3620(4) -0.2108(4) 0.0567(2) 0.0573(15) Uani 1 d . . .
H16A H 0.3167 -0.1766 0.0528 0.069 Uiso 1 d R . .
H16B H 0.4083 -0.1870 0.0476 0.069 Uiso 1 d R . .
C16B C 0.3414(3) -0.2953(4) 0.0252(2) 0.0483(13) Uani 1 d . . .
C16C C 0.2633(4) -0.3177(5) -0.0090(2) 0.0622(17) Uani 1 d . . .
H16C H 0.2270 -0.2769 -0.0108 0.075 Uiso 1 d R . .
C16D C 0.2440(4) -0.3949(5) -0.0373(3) 0.072(2) Uani 1 d . . .
H16D H 0.1936 -0.4105 -0.0587 0.086 Uiso 1 d R . .
C16E C 0.3014(5) -0.4509(5) -0.0332(3) 0.077(2) Uani 1 d . . .
H16E H 0.2888 -0.5063 -0.0527 0.092 Uiso 1 d R . .
C16F C 0.3804(5) -0.4304(5) 0.0002(3) 0.074(2) Uani 1 d . . .
H16F H 0.4179 -0.4706 0.0003 0.089 Uiso 1 d R . .
C16G C 0.3999(4) -0.3537(4) 0.0292(2) 0.0592(16) Uani 1 d . . .
H16G H 0.4492 -0.3385 0.0518 0.071 Uiso 1 d R . .
C17A C 0.1417(4) -0.0828(4) 0.3913(3) 0.0635(18) Uani 1 d . . .
H17A H 0.1676 -0.1134 0.3639 0.076 Uiso 1 d R . .
H17B H 0.1761 -0.0830 0.4228 0.076 Uiso 1 d R . .
C17B C 0.0611(4) -0.1275(5) 0.3870(2) 0.0640(18) Uani 1 d . . .
C17C C 0.0120(4) -0.0952(6) 0.4169(3) 0.083(2) Uani 1 d . . .
H17C H 0.0261 -0.0430 0.4406 0.100 Uiso 1 d R . .
C17D C -0.0629(5) -0.1401(9) 0.4127(5) 0.130(5) Uani 1 d . . .
H17D H -0.0977 -0.1156 0.4342 0.156 Uiso 1 d R . .
C17E C -0.0892(6) -0.2103(9) 0.3785(5) 0.135(5) Uani 1 d . . .
H17E H -0.1406 -0.2362 0.3745 0.162 Uiso 1 d R . .
C17F C -0.0379(8) -0.2431(10) 0.3505(4) 0.146(7) Uani 1 d . . .
H17F H -0.0507 -0.2967 0.3283 0.176 Uiso 1 d R . .
C17G C 0.0360(6) -0.2024(6) 0.3545(3) 0.092(3) Uani 1 d . . .
H17G H 0.0718 -0.2284 0.3341 0.110 Uiso 1 d R . .
N1 N -0.0487(3) 0.2334(4) 0.36774(19) 0.0614(14) Uani 1 d . . .
C1N C -0.0388(3) 0.1590(5) 0.3293(3) 0.070(2) Uani 1 d . . .
H1N1 H 0.0020 0.1282 0.3439 0.084 Uiso 1 d R . .
H1N2 H -0.0178 0.1751 0.3031 0.084 Uiso 1 d R . .
C2N C -0.1153(4) 0.1014(5) 0.3046(3) 0.0674(19) Uani 1 d . . .
C3N C -0.1762(4) 0.1142(7) 0.2607(3) 0.089(3) Uani 1 d . . .
H3N H -0.1670 0.1588 0.2484 0.107 Uiso 1 d R . .
C4N C -0.2419(5) 0.0607(9) 0.2371(4) 0.118(4) Uani 1 d . . .
H4N H -0.2815 0.0690 0.2117 0.142 Uiso 1 d R . .
C5N C -0.2534(5) -0.0080(7) 0.2566(4) 0.116(4) Uani 1 d . . .
H5N H -0.2974 -0.0470 0.2406 0.139 Uiso 1 d R . .
C6N C -0.1942(6) -0.0231(7) 0.2984(4) 0.105(3) Uani 1 d . . .
H6N H -0.2023 -0.0694 0.3093 0.127 Uiso 1 d R . .
C7N C -0.1282(5) 0.0328(6) 0.3221(3) 0.087(2) Uani 1 d . . .
H7N H -0.0923 0.0255 0.3495 0.105 Uiso 1 d R . .
C8N C 0.0377(3) 0.2776(5) 0.3901(3) 0.0668(18) Uani 1 d . . .
H8N1 H 0.0708 0.2400 0.4041 0.080 Uiso 1 d R . .
H8N2 H 0.0616 0.2863 0.3628 0.080 Uiso 1 d R . .
C9N C 0.0421(4) 0.3542(5) 0.4276(3) 0.076(2) Uani 1 d . . .
H9N1 H 0.0982 0.3738 0.4406 0.091 Uiso 1 d R . .
H9N2 H 0.0170 0.3473 0.4544 0.091 Uiso 1 d R . .
H9N3 H 0.0145 0.3941 0.4134 0.091 Uiso 1 d R . .
C10N C -0.1101(4) 0.2898(5) 0.3419(3) 0.0716(19) Uani 1 d . . .
H10H H -0.1611 0.2563 0.3268 0.086 Uiso 1 d R . .
H10I H -0.1211 0.3361 0.3693 0.086 Uiso 1 d R . .
C11N C -0.0849(5) 0.3277(6) 0.3027(3) 0.088(2) Uani 1 d . . .
H11H H -0.1295 0.3560 0.2904 0.105 Uiso 1 d R . .
H11I H -0.0724 0.2837 0.2752 0.105 Uiso 1 d R . .
H11J H -0.0381 0.3668 0.3176 0.105 Uiso 1 d R . .
C12N C -0.0813(4) 0.2087(5) 0.4078(2) 0.072(2) Uani 1 d . . .
H12H H -0.1314 0.1737 0.3924 0.086 Uiso 1 d R . .
H12I H -0.0954 0.2598 0.4306 0.086 Uiso 1 d R . .
C13N C -0.0210(5) 0.1626(6) 0.4435(3) 0.082(2) Uani 1 d . . .
H13H H -0.0514 0.1447 0.4650 0.098 Uiso 1 d R . .
H13I H 0.0245 0.2001 0.4639 0.098 Uiso 1 d R . .
H13J H -0.0017 0.1149 0.4215 0.098 Uiso 1 d R . .
N2 N 0.3250(3) -0.4660(3) 0.1642(2) 0.0544(12) Uani 1 d . . .
C14N C 0.2685(4) -0.4780(4) 0.1970(2) 0.0580(15) Uani 1 d . . .
H14H H 0.2227 -0.5161 0.1765 0.070 Uiso 1 d R . .
H14I H 0.2961 -0.5029 0.2219 0.070 Uiso 1 d R . .
C15N C 0.2399(4) -0.4023(4) 0.2216(3) 0.0631(17) Uani 1 d . . .
C16N C 0.1643(5) -0.3728(5) 0.1973(3) 0.078(2) Uani 1 d . . .
H16N H 0.1357 -0.4048 0.1660 0.094 Uiso 1 d R . .
C17N C 0.1388(6) -0.3001(6) 0.2213(4) 0.108(4) Uani 1 d . . .
H17N H 0.0922 -0.2779 0.2087 0.130 Uiso 1 d R . .
C18N C 0.1861(7) -0.2611(6) 0.2677(4) 0.122(5) Uani 1 d . . .
H18N H 0.1711 -0.2093 0.2852 0.147 Uiso 1 d R . .
C19N C 0.2581(7) -0.2896(7) 0.2916(4) 0.119(4) Uani 1 d . . .
H19N H 0.2863 -0.2564 0.3228 0.143 Uiso 1 d R . .
C20N C 0.2854(5) -0.3602(6) 0.2691(3) 0.088(3) Uani 1 d . . .
H20N H 0.3293 -0.3825 0.2848 0.106 Uiso 1 d R . .
C21N C 0.4054(4) -0.4149(4) 0.1962(3) 0.0672(18) Uani 1 d . . .
H21A H 0.3918 -0.3600 0.2146 0.081 Uiso 1 d R . .
H21B H 0.4387 -0.4070 0.1728 0.081 Uiso 1 d R . .
C22N C 0.4628(5) -0.4551(6) 0.2360(4) 0.094(3) Uani 1 d . . .
H22A H 0.5023 -0.4124 0.2585 0.113 Uiso 1 d R . .
H22B H 0.4903 -0.5008 0.2182 0.113 Uiso 1 d R . .
H22C H 0.4288 -0.4745 0.2551 0.113 Uiso 1 d R . .
C23N C 0.2822(4) -0.4212(4) 0.1225(3) 0.0581(15) Uani 1 d . . .
H23A H 0.2652 -0.3680 0.1410 0.070 Uiso 1 d R . .
H23B H 0.3238 -0.4090 0.1050 0.070 Uiso 1 d R . .
C24N C 0.2083(4) -0.4661(5) 0.0824(3) 0.0657(17) Uani 1 d . . .
H24A H 0.1889 -0.4320 0.0613 0.079 Uiso 1 d R . .
H24B H 0.1656 -0.4778 0.0988 0.079 Uiso 1 d R . .
H24C H 0.2244 -0.5176 0.0622 0.079 Uiso 1 d R . .
C25N C 0.3436(4) -0.5494(4) 0.1417(3) 0.0660(17) Uani 1 d . . .
H25A H 0.2934 -0.5823 0.1234 0.079 Uiso 1 d R . .
H25B H 0.3682 -0.5743 0.1673 0.079 Uiso 1 d R . .
C26N C 0.3980(4) -0.5508(5) 0.1063(3) 0.081(2) Uani 1 d . . .
H26A H 0.4103 -0.6071 0.0910 0.098 Uiso 1 d R . .
H26B H 0.4474 -0.5178 0.1245 0.098 Uiso 1 d R . .
H26C H 0.3728 -0.5276 0.0805 0.098 Uiso 1 d R . .
C1L C -0.1333(5) 0.1674(6) 0.1435(4) 0.093(3) Uani 1 d . . .
H1L1 H -0.1817 0.1559 0.1557 0.140 Uiso 1 calc R . .
H1L2 H -0.1219 0.1174 0.1187 0.140 Uiso 1 calc R . .
H1L3 H -0.1422 0.2120 0.1280 0.140 Uiso 1 calc R . .
O1L O -0.0644(3) 0.1927(4) 0.1858(2) 0.0898(18) Uani 1 d . . .
H1L H -0.018(5) 0.180(7) 0.184(3) 0.10(3) Uiso 1 d . . .
C2L C 0.6315(6) -0.2078(9) 0.1551(6) 0.171(7) Uani 1 d . . .
H2L1 H 0.6319 -0.1773 0.1307 0.257 Uiso 1 calc R . .
H2L2 H 0.6828 -0.2328 0.1601 0.257 Uiso 1 calc R . .
H2L3 H 0.6238 -0.1697 0.1870 0.257 Uiso 1 calc R . .
O2L O 0.5710(3) -0.2673(6) 0.1382(3) 0.123(3) Uani 1 d . . .
H2L H 0.519(6) -0.246(8) 0.132(4) 0.13(4) Uiso 1 d . . .
C3L C 0.3337(8) 0.5049(9) 0.6825(7) 0.163(6) Uani 1 d . . .
H3L1 H 0.3872 0.5098 0.6743 0.245 Uiso 1 calc R . .
H3L2 H 0.3158 0.4463 0.6744 0.245 Uiso 1 calc R . .
H3L3 H 0.3363 0.5320 0.7182 0.245 Uiso 1 calc R . .
O3L O 0.2766(5) 0.5447(6) 0.6533(4) 0.146(4) Uani 1 d . . .
H3L H 0.3013 0.5825 0.6468 0.218 Uiso 1 calc R . .
C4L C -0.1087(11) 0.5504(12) 0.3467(7) 0.201(9) Uani 1 d . . .
H4L1 H -0.1397 0.5186 0.3139 0.301 Uiso 1 calc R . .
H4L2 H -0.0519 0.5571 0.3443 0.301 Uiso 1 calc R . .
H4L3 H -0.1296 0.6050 0.3572 0.301 Uiso 1 calc R . .
O4L O -0.1157(6) 0.5069(9) 0.3829(5) 0.187(5) Uani 1 d . . .
H4L H -0.1616 0.5116 0.3903 0.281 Uiso 1 calc R . .
C5L C 0.6682(12) -0.4317(15) 0.1661(11) 0.283(17) Uani 1 d . . .
H5L1 H 0.6929 -0.4143 0.1417 0.424 Uiso 1 calc R . .
H5L2 H 0.6728 -0.4911 0.1608 0.424 Uiso 1 calc R . .
H5L3 H 0.6958 -0.4010 0.2000 0.424 Uiso 1 calc R . .
O5L O 0.5898(10) -0.4162(11) 0.1603(9) 0.289(11) Uani 1 d . . .
H5L H 0.599(2) -0.430(3) 0.1197(16) 0.016(10) Uiso 1 d . . .
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'
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'
O O 0.0106 0.0060 '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
S8 Zn1 S1 110.28(5) . . y
S8 Zn1 S10 108.41(6) . . y
S1 Zn1 S10 105.30(5) . . y
S8 Zn1 S9 105.28(6) . . y
S1 Zn1 S9 112.51(4) . . y
S10 Zn1 S9 115.05(5) . . y
S2 Zn2 S4 104.27(5) . . y
S2 Zn2 S1 107.89(5) . . y
S4 Zn2 S1 106.04(5) . . y
S2 Zn2 S3 108.38(5) . . y
S4 Zn2 S3 116.13(5) . . y
S1 Zn2 S3 113.49(5) . . y
S6 Zn3 S5 108.75(6) . . y
S6 Zn3 S7 106.03(6) . . y
S5 Zn3 S7 109.62(5) . . y
S6 Zn3 S1 104.51(5) . . y
S5 Zn3 S1 112.88(5) . . y
S7 Zn3 S1 114.57(5) . . y
S17 Zn4 S13 107.17(6) . . y
S17 Zn4 S4 110.29(6) . . y
S13 Zn4 S4 109.63(6) . . y
S17 Zn4 S5 105.90(6) . . y
S13 Zn4 S5 116.34(5) . . y
S4 Zn4 S5 107.39(6) . . y
S16 Zn5 S8 119.85(5) . . y
S16 Zn5 S2 108.57(6) . . y
S8 Zn5 S2 98.78(5) . . y
S16 Zn5 S6 95.23(6) . . y
S8 Zn5 S6 109.63(6) . . y
S2 Zn5 S6 126.67(5) . . y
S11 Zn6 S9 97.32(6) . . y
S11 Zn6 S3 107.54(5) . . y
S9 Zn6 S3 118.71(5) . . y
S11 Zn6 S12 118.34(6) . . y
S9 Zn6 S12 107.42(5) . . y
S3 Zn6 S12 107.84(5) . . y
S1 Zn7 S13 103.44(5) . . y
S1 Zn7 S14 110.34(5) . . y
S13 Zn7 S14 107.45(5) . . y
S1 Zn7 S11 109.13(5) . . y
S13 Zn7 S11 113.83(5) . . y
S14 Zn7 S11 112.28(6) . . y
S14 Zn8 S10 109.40(6) . . y
S14 Zn8 S15 115.60(6) . . y
S10 Zn8 S15 104.14(6) . . y
S14 Zn8 S7 105.34(5) . . y
S10 Zn8 S7 115.53(6) . . y
S15 Zn8 S7 107.17(6) . . y
Zn7 S1 Zn1 105.93(5) . . y
Zn7 S1 Zn2 109.46(5) . . y
Zn1 S1 Zn2 106.92(5) . . y
Zn7 S1 Zn3 107.55(5) . . y
Zn1 S1 Zn3 112.11(4) . . y
Zn2 S1 Zn3 114.51(5) . . y
C2A S2 Zn2 106.26(15) . . y
C2A S2 Zn5 98.26(17) . . y
Zn2 S2 Zn5 105.59(6) . . y
C3A S3 Zn6 99.04(18) . . y
C3A S3 Zn2 114.0(2) . . y
Zn6 S3 Zn2 106.65(5) . . y
C4A S4 Zn2 106.2(2) . . y
C4A S4 Zn4 113.01(18) . . y
Zn2 S4 Zn4 107.75(5) . . y
C5A S5 Zn3 107.2(2) . . y
C5A S5 Zn4 112.52(19) . . y
Zn3 S5 Zn4 100.35(6) . . y
C6A S6 Zn3 107.49(19) . . y
C6A S6 Zn5 109.7(2) . . y
Zn3 S6 Zn5 107.58(7) . . y
C7A S7 Zn8 101.3(2) . . y
C7A S7 Zn3 111.75(19) . . y
Zn8 S7 Zn3 101.78(6) . . y
C8A S8 Zn1 102.8(2) . . y
C8A S8 Zn5 98.2(2) . . y
Zn1 S8 Zn5 104.40(5) . . y
C9A S9 Zn6 96.44(18) . . y
C9A S9 Zn1 112.0(2) . . y
Zn6 S9 Zn1 109.79(5) . . y
C10A S10 Zn8 106.7(2) . . y
C10A S10 Zn1 102.08(19) . . y
Zn8 S10 Zn1 113.47(5) . . y
C11A S11 Zn6 93.99(19) . . y
C11A S11 Zn7 107.6(2) . . y
Zn6 S11 Zn7 114.30(6) . . y
C12A S12 Zn6 109.43(19) . . y
C13A S13 Zn7 104.44(16) . . y
C13A S13 Zn4 93.5(2) . . y
Zn7 S13 Zn4 113.94(5) . . y
C14A S14 Zn8 103.89(19) . . y
C14A S14 Zn7 103.3(2) . . y
Zn8 S14 Zn7 110.32(6) . . y
C15A S15 Zn8 105.2(2) . . y
C16A S16 Zn5 97.5(2) . . y
C17A S17 Zn4 108.21(17) . . y
C2B C2A S2 107.8(3) . . y
C2C C2B C2G 114.2(5) . . y
C2C C2B C2A 119.2(4) . . y
C2G C2B C2A 126.5(4) . . y
C2B C2C C2D 119.4(5) . . y
C2E C2D C2C 126.8(5) . . y
C2F C2E C2D 114.7(6) . . y
C2E C2F C2G 118.9(5) . . y
C2B C2G C2F 125.9(5) . . y
C3B C3A S3 118.2(3) . . y
C3G C3B C3C 119.1(5) . . y
C3G C3B C3A 118.3(6) . . y
C3C C3B C3A 122.6(5) . . y
C3D C3C C3B 124.6(7) . . y
C3E C3D C3C 114.0(8) . . y
C3D C3E C3F 121.6(6) . . y
C3G C3F C3E 123.3(8) . . y
C3B C3G C3F 117.4(8) . . y
C4B C4A S4 116.1(4) . . y
C4C C4B C4G 121.6(6) . . y
C4C C4B C4A 116.3(6) . . y
C4G C4B C4A 122.0(6) . . y
C4D C4C C4B 117.1(8) . . y
C4C C4D C4E 120.8(9) . . y
C4F C4E C4D 124.0(8) . . y
C4G C4F C4E 116.9(8) . . y
C4F C4G C4B 119.5(8) . . y
C5B C5A S5 119.7(5) . . y
C5G C5B C5C 112.5(8) . . y
C5G C5B C5A 122.5(6) . . y
C5C C5B C5A 125.0(6) . . y
C5B C5C C5D 125.9(8) . . y
C5E C5D C5C 122.0(8) . . y
C5D C5E C5F 114.9(10) . . y
C5E C5F C5G 121.8(8) . . y
C5B C5G C5F 122.2(7) . . y
C6B C6A S6 114.4(4) . . y
C6C C6B C6G 113.5(8) . . y
C6C C6B C6A 119.5(7) . . y
C6G C6B C6A 126.9(6) . . y
C6B C6C C6D 119.6(10) . . y
C6E C6D C6C 127.0(10) . . y
C6F C6E C6D 114.1(9) . . y
C6E C6F C6G 119.8(10) . . y
C6B C6G C6F 125.9(9) . . y
C7B C7A S7 115.2(3) . . y
C7C C7B C7G 113.2(6) . . y
C7C C7B C7A 124.6(5) . . y
C7G C7B C7A 122.1(5) . . y
C7B C7C C7D 124.9(6) . . y
C7E C7D C7C 121.6(7) . . y
C7D C7E C7F 113.9(7) . . y
C7E C7F C7G 124.4(6) . . y
C7B C7G C7F 122.0(6) . . y
C8B C8A S8 105.1(5) . . y
C8G C8B C8C 116.2(7) . . y
C8G C8B C8A 118.0(7) . . y
C8C C8B C8A 125.6(6) . . y
C8D C8C C8B 125.6(8) . . y
C8E C8D C8C 116.7(9) . . y
C8D C8E C8F 118.7(9) . . y
C8E C8F C8G 124.6(12) . . y
C8B C8G C8F 117.6(10) . . y
C9B C9A S9 113.0(4) . . y
C9G C9B C9C 120.0(5) . . y
C9G C9B C9A 115.0(6) . . y
C9C C9B C9A 125.0(4) . . y
C9D C9C C9B 125.2(6) . . y
C9E C9D C9C 114.0(9) . . y
C9D C9E C9F 122.0(7) . . y
C9G C9F C9E 124.1(7) . . y
C9B C9G C9F 114.6(8) . . y
C10B C10A S10 116.3(4) . . y
C10G C10B C10C 124.5(5) . . y
C10G C10B C10A 119.6(5) . . y
C10C C10B C10A 115.9(6) . . y
C10D C10C C10B 115.6(7) . . y
C10C C10D C10E 119.2(7) . . y
C10F C10E C10D 124.8(6) . . y
C10G C10F C10E 118.0(7) . . y
C10F C10G C10B 117.9(6) . . y
C11B C11A S11 108.3(4) . . y
C11A C11B C11C 114.7(6) . . y
C11A C11B C11G 120.0(5) . . y
C11C C11B C11G 125.3(5) . . y
C11D C11C C11B 113.7(7) . . y
C11C C11D C11E 121.3(7) . . y
C11F C11E C11D 126.0(7) . . y
C11G C11F C11E 113.1(7) . . y
C11F C11G C11B 120.7(7) . . y
C12B C12A S12 113.5(4) . . y
C12C C12B C12A 114.5(7) . . y
C12C C12B C12G 120.4(7) . . y
C12A C12B C12G 125.1(5) . . y
C12B C12C C12D 114.6(10) . . y
C12C C12D C12E 124.5(11) . . y
C12F C12E C12D 123.4(11) . . y
C12G C12F C12E 111.5(11) . . y
C12F C12G C12B 125.4(9) . . y
C13B C13A S13 110.9(4) . . y
C13G C13B C13C 124.1(5) . . y
C13G C13B C13A 119.6(5) . . y
C13C C13B C13A 116.3(5) . . y
C13D C13C C13B 117.2(7) . . y
C13C C13D C13E 118.0(6) . . y
C13F C13E C13D 124.9(6) . . y
C13G C13F C13E 116.8(8) . . y
C13F C13G C13B 118.9(7) . . y
C14B C14A S14 112.4(6) . . y
C14A C14B C14C 120.9(5) . . y
C14A C14B C14G 119.1(5) . . y
C14C C14B C14G 120.0 . . y
C14B C14C C14D 120.0 . . y
C14E C14D C14C 120.0 . . y
C14F C14E C14D 120.0 . . y
C14E C14F C14G 120.0 . . y
C14F C14G C14B 120.0 . . y
C15B C15A S15 115.8(3) . . y
C15C C15B C15G 115.8(6) . . y
C15C C15B C15A 118.3(7) . . y
C15G C15B C15A 125.9(6) . . y
C15B C15C C15D 120.5(8) . . y
C15C C15D C15E 122.9(8) . . y
C15F C15E C15D 120.6(8) . . y
C15E C15F C15G 116.5(9) . . y
C15F C15G C15B 123.7(7) . . y
C16B C16A S16 107.1(4) . . y
C16G C16B C16A 117.2(6) . . y
C16G C16B C16C 122.7(6) . . y
C16A C16B C16C 120.1(6) . . y
C16D C16C C16B 120.2(7) . . y
C16C C16D C16E 116.4(7) . . y
C16D C16E C16F 124.7(7) . . y
C16G C16F C16E 119.3(7) . . y
C16F C16G C16B 116.5(7) . . y
C17B C17A S17 114.3(5) . . y
C17C C17B C17G 115.6(7) . . y
C17C C17B C17A 120.5(8) . . y
C17G C17B C17A 123.8(7) . . y
C17B C17C C17D 119.1(10) . . y
C17E C17D C17C 124.7(12) . . y
C17F C17E C17D 114.9(10) . . y
C17E C17F C17G 121.7(14) . . y
C17B C17G C17F 123.7(10) . . y
C1N N1 C12N 108.3(6) . . y
C1N N1 C8N 106.2(4) . . y
C12N N1 C8N 109.2(5) . . y
C1N N1 C10N 108.2(5) . . y
C12N N1 C10N 112.0(4) . . y
C8N N1 C10N 112.6(5) . . y
N1 C1N C2N 115.7(4) . . y
C7N C2N C1N 118.1(7) . . y
C7N C2N C3N 119.6(7) . . y
C1N C2N C3N 122.3(7) . . y
C4N C3N C2N 122.3(11) . . y
C3N C4N C5N 116.3(11) . . y
C4N C5N C6N 122.5(8) . . y
C7N C6N C5N 119.9(10) . . y
C6N C7N C2N 119.3(10) . . y
C9N C8N N1 115.9(5) . . y
C11N C10N N1 120.4(5) . . y
N1 C12N C13N 118.2(5) . . y
C25N N2 C14N 102.1(4) . . y
C25N N2 C21N 108.3(5) . . y
C14N N2 C21N 111.1(5) . . y
C25N N2 C23N 112.9(5) . . y
C14N N2 C23N 111.6(4) . . y
C21N N2 C23N 110.6(4) . . y
C15N C14N N2 111.4(5) . . y
C20N C15N C14N 115.3(7) . . y
C20N C15N C16N 124.6(7) . . y
C14N C15N C16N 120.1(7) . . y
C17N C16N C15N 118.9(9) . . y
C16N C17N C18N 114.0(10) . . y
C17N C18N C19N 127.5(10) . . y
C20N C19N C18N 120.4(11) . . y
C19N C20N C15N 114.6(10) . . y
N2 C21N C22N 118.1(5) . . y
C24N C23N N2 119.7(5) . . y
N2 C25N C26N 110.3(5) . . y
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 S8 2.1824(15) . y
Zn1 S1 2.3046(11) . y
Zn1 S10 2.4298(16) . y
Zn1 S9 2.5336(16) . y
Zn2 S2 2.1711(14) . y
Zn2 S4 2.3383(13) . y
Zn2 S1 2.4288(15) . y
Zn2 S3 2.5275(16) . y
Zn3 S6 2.1478(15) . y
Zn3 S5 2.3200(13) . y
Zn3 S7 2.4127(17) . y
Zn3 S1 2.5570(15) . y
Zn4 S17 2.2146(13) . y
Zn4 S13 2.3435(16) . y
Zn4 S4 2.3578(17) . y
Zn4 S5 2.4133(16) . y
Zn5 S16 2.1744(16) . y
Zn5 S8 2.3850(15) . y
Zn5 S2 2.4271(14) . y
Zn5 S6 2.4907(17) . y
Zn6 S11 2.3016(16) . y
Zn6 S9 2.3043(12) . y
Zn6 S3 2.3787(15) . y
Zn6 S12 2.4759(16) . y
Zn7 S1 2.1859(14) . y
Zn7 S13 2.3095(12) . y
Zn7 S14 2.4336(17) . y
Zn7 S11 2.5277(16) . y
Zn8 S14 2.2454(15) . y
Zn8 S10 2.3332(15) . y
Zn8 S15 2.3627(16) . y
Zn8 S7 2.4000(16) . y
S2 C2A 1.888(5) . y
S3 C3A 1.825(5) . y
S4 C4A 1.873(5) . y
S5 C5A 1.885(7) . y
S6 C6A 1.891(6) . y
S7 C7A 1.783(5) . y
S8 C8A 1.915(6) . y
S9 C9A 1.815(5) . y
S10 C10A 1.873(6) . y
S11 C11A 1.821(4) . y
S12 C12A 1.839(5) . y
S13 C13A 1.958(6) . y
S14 C14A 1.884(7) . y
S15 C15A 1.770(6) . y
S16 C16A 1.894(6) . y
S17 C17A 1.834(6) . y
C2A C2B 1.519(7) . y
C2B C2C 1.269(7) . y
C2B C2G 1.412(7) . y
C2C C2D 1.402(8) . y
C2D C2E 1.392(8) . y
C2E C2F 1.270(9) . y
C2F C2G 1.418(8) . y
C3A C3B 1.546(7) . y
C3B C3G 1.378(8) . y
C3B C3C 1.508(9) . y
C3C C3D 1.429(10) . y
C3D C3E 1.421(15) . y
C3E C3F 1.462(15) . y
C3F C3G 1.423(11) . y
C4A C4B 1.493(8) . y
C4B C4C 1.449(10) . y
C4B C4G 1.482(9) . y
C4C C4D 1.381(11) . y
C4D C4E 1.430(14) . y
C4E C4F 1.422(14) . y
C4F C4G 1.402(12) . y
C5A C5B 1.600(9) . y
C5B C5G 1.338(9) . y
C5B C5C 1.362(8) . y
C5C C5D 1.455(13) . y
C5D C5E 1.283(13) . y
C5E C5F 1.396(14) . y
C5F C5G 1.479(14) . y
C6A C6B 1.613(10) . y
C6B C6C 1.319(10) . y
C6B C6G 1.441(11) . y
C6C C6D 1.472(14) . y
C6D C6E 1.406(18) . y
C6E C6F 1.315(16) . y
C6F C6G 1.473(15) . y
C7A C7B 1.630(8) . y
C7B C7C 1.374(8) . y
C7B C7G 1.395(8) . y
C7C C7D 1.513(10) . y
C7D C7E 1.376(11) . y
C7E C7F 1.386(11) . y
C7F C7G 1.498(10) . y
C8A C8B 1.482(8) . y
C8B C8G 1.232(11) . y
C8B C8C 1.372(10) . y
C8C C8D 1.355(10) . y
C8D C8E 1.236(16) . y
C8E C8F 1.325(18) . y
C8F C8G 1.383(13) . y
C9A C9B 1.544(7) . y
C9B C9G 1.373(7) . y
C9B C9C 1.471(9) . y
C9C C9D 1.417(10) . y
C9D C9E 1.342(12) . y
C9E C9F 1.468(15) . y
C9F C9G 1.417(12) . y
C10A C10B 1.462(6) . y
C10B C10G 1.431(9) . y
C10B C10C 1.454(9) . y
C10C C10D 1.347(8) . y
C10D C10E 1.428(12) . y
C10E C10F 1.397(12) . y
C10F C10G 1.347(9) . y
C11A C11B 1.396(8) . y
C11B C11C 1.414(8) . y
C11B C11G 1.453(9) . y
C11C C11D 1.283(10) . y
C11D C11E 1.434(12) . y
C11E C11F 1.414(12) . y
C11F C11G 1.298(10) . y
C12A C12B 1.435(8) . y
C12B C12C 1.314(9) . y
C12B C12G 1.449(10) . y
C12C C12D 1.349(16) . y
C12D C12E 1.38(2) . y
C12E C12F 1.354(19) . y
C12F C12G 1.342(12) . y
C13A C13B 1.384(7) . y
C13B C13G 1.348(9) . y
C13B C13C 1.358(7) . y
C13C C13D 1.288(9) . y
C13D C13E 1.372(13) . y
C13E C13F 1.332(11) . y
C13F C13G 1.302(10) . y
C14A C14B 1.314(8) . y
C14B C14C 1.3900 . y
C14B C14G 1.3900 . y
C14C C14D 1.3900 . y
C14D C14E 1.3900 . y
C14E C14F 1.3900 . y
C14F C14G 1.3900 . y
C15A C15B 1.578(9) . y
C15B C15C 1.378(9) . y
C15B C15G 1.495(11) . y
C15C C15D 1.420(11) . y
C15D C15E 1.456(15) . y
C15E C15F 1.350(15) . y
C15F C15G 1.479(12) . y
C16A C16B 1.435(8) . y
C16B C16G 1.412(9) . y
C16B C16C 1.451(9) . y
C16C C16D 1.308(10) . y
C16D C16E 1.370(12) . y
C16E C16F 1.452(11) . y
C16F C16G 1.306(10) . y
C17A C17B 1.500(8) . y
C17B C17C 1.294(10) . y
C17B C17G 1.330(11) . y
C17C C17D 1.418(12) . y
C17D C17E 1.30(2) . y
C17E C17F 1.29(2) . y
C17F C17G 1.372(13) . y
N1 C1N 1.429(8) . y
N1 C12N 1.490(8) . y
N1 C8N 1.551(8) . y
N1 C10N 1.631(9) . y
C1N C2N 1.518(10) . y
C2N C7N 1.403(13) . y
C2N C3N 1.527(12) . y
C3N C4N 1.347(13) . y
C4N C5N 1.435(19) . y
C5N C6N 1.486(17) . y
C6N C7N 1.370(12) . y
C8N C9N 1.396(10) . y
C10N C11N 1.534(11) . y
C12N C13N 1.659(12) . y
N2 C25N 1.422(9) . y
N2 C14N 1.483(7) . y
N2 C21N 1.562(8) . y
N2 C23N 1.641(8) . y
C14N C15N 1.396(10) . y
C15N C20N 1.393(11) . y
C15N C16N 1.494(11) . y
C16N C17N 1.330(12) . y
C17N C18N 1.371(16) . y
C18N C19N 1.434(17) . y
C19N C20N 1.303(14) . y
C21N C22N 1.648(12) . y
C23N C24N 1.534(10) . y
C25N C26N 1.460(9) . y
C1L O1L 1.461(11) . y
C2L O2L 1.327(14) . y
C3L O3L 1.448(16) . y
C4L O4L 1.435(19) . y
C5L O5L 1.33(2) . y
