#------------------------------------------------------------------------------
#$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $
#$Revision: 858 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008097.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_2008097
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  54
_journal_page_last  56
_publ_section_title
;
Micacocidin A
;
loop_
_publ_author_name
  ' Nakai, Hiroshi '
  'Kobayashi, Shinobu'
  'Ozaki, Mamoru'
  'Hayase, Yoshio'
  'Takeda, Reiji'
_chemical_formula_moiety  '[Zn(C27 H37 N3 O4 S3 )]'
_chemical_formula_sum            'C27 H37 N3 O4 S3 Zn'
_[local]_cod_chemical_formula_sum_orig 'C27 H37 N3 O4 S3 Zn '
_chemical_formula_weight  629.17
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P 1'
_symmetry_space_group_name_Hall  'P 1'
loop_
_symmetry_equiv_pos_as_xyz
  '  +x,  +y,  +z'
_cell_length_a  12.146(3)
_cell_length_b  12.682(6)
_cell_length_c  10.842(8)
_cell_angle_alpha  115.26(4)
_cell_angle_beta  93.17(4)
_cell_angle_gamma  86.49(3)
_cell_volume  1506.0(10)
_cell_formula_units_Z  2
_cell_measurement_temperature  295
_exptl_crystal_density_diffrn  1.387
_diffrn_ambient_temperature  295
loop_
_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_occupancy
_atom_site_type_symbol
  ZnA -0.013 0.999 0.015 0.0407(3) Uani 1.00 Zn
  ZnB -0.07180(10)
  0.53070(10)
  -0.22290(10)
  0.0407(3) Uani 1.00 Zn
  S1A -0.1243(3) 0.9156(2) 0.3576(3) 0.0596(8) Uani 1.00 S
  S1B 0.0395(3) 0.6124(2) 0.2154(3) 0.0631(8) Uani 1.00 S
  S2A 0.2797(2) 0.9454(3) 0.2896(3) 0.0777(10) Uani 1.00 S
  S2B -0.3648(3) 0.5857(3) 0.0687(3) 0.0790(10)
  Uani 1.00 S
  S3A 0.1904(3) 1.0889(3) -0.2670(3) 0.0770(10)
  Uani 1.00 S
  S3B -0.2764(3) 0.4433(3) -0.6206(3) 0.0712(9) Uani 1.00 S
  O1A -0.1608(5) 0.9264(5) -0.0529(6) 0.040(2) Uani 1.00 O
  O1B 0.0756(5) 0.6051(5) -0.2012(6) 0.043(2) Uani 1.00 O
  O2A 0.0825(5) 0.8280(5) -0.0818(7) 0.050(2) Uani 1.00 O
  O2B -0.1670(5) 0.7007(5) -0.1618(6) 0.046(2) Uani 1.00 O
  O3A -0.0701(9) 1.3205(6) 0.0295(8) 0.104(3) Uani 1.00 O
  O3B -0.0154(9) 0.2081(6) -0.5235(7) 0.108(3) Uani 1.00 O
  O4A -0.0559(6) 1.1699(5) 0.0817(6) 0.054(2) Uani 1.00 O
  O4B -0.0282(6) 0.3581(5) -0.3226(6) 0.055(2) Uani 1.00 O
  N1A -0.0412(6) 0.9732(6) 0.1835(7) 0.045(2) Uani 1.00 N
  N1B -0.0439(6) 0.5561(6) -0.0263(7) 0.044(2) Uani 1.00 N
  N2A 0.1660(6) 1.0185(6) 0.1232(7) 0.047(2) Uani 1.00 N
  N2B -0.2512(6) 0.5120(6) -0.1585(7) 0.048(2) Uani 1.00 N
  N3A 0.0525(6) 1.0344(5) -0.1345(7) 0.041(2) Uani 1.00 N
  N3B -0.1394(6) 0.4961(6) -0.4149(7) 0.038(2) Uani 1.00 N
  C1A -0.2447(7) 0.9721(7) 0.0312(9) 0.045(2) Uani 1.00 C
  C1B 0.1600(7) 0.5585(7) -0.1518(9) 0.043(2) Uani 1.00 C
  C2A -0.3450(9) 0.9974(9) -0.0260(10)
  0.057(3) Uani 1.00 C
  C2B 0.2598(9) 0.5372(9) -0.2180(10)
  0.055(3) Uani 1.00 C
  C3A -0.4355(9) 1.0440(10)
  0.0540(10)
  0.079(3) Uani 1.00 C
  C3B 0.3545(9) 0.4990(10)
  -0.1690(10)
  0.079(4) Uani 1.00 C
  C4A -0.4297(9) 1.0650(10)
  0.1900(10)
  0.077(3) Uani 1.00 C
  C4B 0.3490(9) 0.4730(10)
  -0.0550(10)
  0.077(4) Uani 1.00 C
  C5A -0.3352(9) 1.0396(8) 0.2497(10) 0.058(2) Uani 1.00 C
  C5B 0.2511(9) 0.4896(8) 0.0100(10)
  0.060(3) Uani 1.00 C
  C6A -0.2395(7) 0.9928(7) 0.1684(9) 0.047(2) Uani 1.00 C
  C6B 0.1562(8) 0.5356(7) -0.0339(9) 0.047(2) Uani 1.00 C
  C7A -0.3388(9) 1.0778(9) 0.4040(10)
  0.069(3) Uani 1.00 C
  C7B 0.2529(9) 0.4497(8) 0.1260(10)
  0.063(3) Uani 1.00 C
  C8A -0.3970(10)
  0.9900(10)
  0.4360(10)
  0.080(4) Uani 1.00 C
  C8B 0.3110(10)
  0.5374(9) 0.2560(10)
  0.079(4) Uani 1.00 C
  C9A -0.4100(10)
  1.0300(10)
  0.5910(10)
  0.097(5) Uani 1.00 C
  C9B 0.3220(10)
  0.4970(10)
  0.3700(10)
  0.080(4) Uani 1.00 C
  C10A -0.4950(10)
  1.1300(10)
  0.649(2) 0.110(5) Uani 1.00 C
  C10B 0.4000(10)
  0.3940(10)
  0.3380(10)
  0.091(4) Uani 1.00 C
  C11A -0.504(2) 1.168(2) 0.799(2) 0.142(7) Uani 1.00 C
  C11B 0.4110(10)
  0.3550(10)
  0.4570(10)
  0.113(6) Uani 1.00 C
  C12A -0.1332(8) 0.9682(7) 0.2289(9) 0.045(2) Uani 1.00 C
  C12B 0.0479(8) 0.5622(7) 0.0364(9) 0.046(2) Uani 1.00 C
  C13A 0.0228(9) 0.9356(7) 0.3751(9) 0.055(2) Uani 1.00 C
  C13B -0.1062(9) 0.5940(8) 0.1946(9) 0.057(2) Uani 1.00 C
  C14A 0.0552(8) 0.9315(7) 0.2396(9) 0.047(2) Uani 1.00 C
  C14B -0.1396(8) 0.5997(7) 0.0599(9) 0.046(2) Uani 1.00 C
  C15A 0.1511(9) 1.0076(9) 0.2500(10)
  0.051(2) Uani 1.00 C
  C15B -0.2351(9) 0.5252(8) -0.0140(10)
  0.050(2) Uani 1.00 C
  C16A 0.2889(9) 0.8516(9) 0.1100(10)
  0.072(3) Uani 1.00 C
  C16B -0.3741(10) 0.6770(9) -0.0210(10)
  0.079(3) Uani 1.00 C
  C17A 0.2455(8) 0.9245(8) 0.0360(10)
  0.053(3) Uani 1.00 C
  C17B -0.3314(8) 0.6050(8) -0.1640(10)
  0.053(3) Uani 1.00 C
  C18A 0.2068(9) 1.1363(8) 0.1550(10)
  0.066(3) Uani 1.00 C
  C18B -0.2929(9) 0.3952(8) -0.2490(10)
  0.071(3) Uani 1.00 C
  C19A 0.1919(7) 0.8479(7) -0.1045(9) 0.047(2) Uani 1.00 C
  C19B -0.2765(7) 0.6839(7) -0.2168(10) 0.049(2) Uani 1.00 C
  C20A 0.1996(8) 0.8811(8) -0.2248(10) 0.056(2) Uani 1.00 C
  C20B -0.2836(8) 0.6499(8) -0.3730(10) 0.059(2) Uani 1.00 C
  C21A 0.3229(10) 0.8790(10)
  -0.2590(10)
  0.083(4) Uani 1.00 C
  C21B -0.4053(10) 0.6530(10)
  -0.4170(10)
  0.088(4) Uani 1.00 C
  C22A 0.1404(9) 0.7916(8) -0.3505(10) 0.065(3) Uani 1.00 C
  C22B -0.2232(10) 0.7410(9) -0.3990(10)
  0.071(4) Uani 1.00 C
  C23A 0.1415(9) 0.9989(9) -0.1980(10)
  0.060(3) Uani 1.00 C
  C23B -0.2267(9) 0.5326(8) -0.4550(10)
  0.048(2) Uani 1.00 C
  C24A 0.0890(10)
  1.2035(8) -0.1740(10)
  0.065(3) Uani 1.00 C
  C24B -0.1728(9) 0.3283(8) -0.6299(9) 0.062(3) Uani 1.00 C
  C25A 0.0005(9) 1.1425(7) -0.1364(9) 0.053(2) Uani 1.00 C
  C25B -0.0870(8) 0.3875(7) -0.5209(9) 0.052(2) Uani 1.00 C
  C26A -0.0936(10) 1.1070(9) -0.2420(10)
  0.071(3) Uani 1.00 C
  C26B 0.0102(9) 0.4227(9) -0.5780(10)
  0.071(4) Uani 1.00 C
  C27A -0.0459(9) 1.2176(8) 0.0045(9) 0.058(3) Uani 1.00 C
  C27B -0.0421(9) 0.3122(8) -0.4508(9) 0.054(2) Uani 1.00 C
  H1 0.056 0.769 -0.136 0.038 Uiso 1.00 H
  H2 -0.146 0.765 -0.159 0.036 Uiso 1.00 H
  H3 -0.350 0.982 -0.120 0.068 Uiso 1.00 H
  H4 -0.502 1.062 0.016 0.094 Uiso 1.00 H
  H5 -0.493 1.097 0.244 0.093 Uiso 1.00 H
  H6 -0.265 1.085 0.441 0.083 Uiso 1.00 H
  H7 -0.377 1.151 0.445 0.083 Uiso 1.00 H
  H8 -0.468 0.979 0.393 0.096 Uiso 1.00 H
  H9 -0.355 0.918 0.401 0.096 Uiso 1.00 H
  H10 -0.432 0.966 0.607 0.116 Uiso 1.00 H
  H11 -0.340 1.055 0.637 0.116 Uiso 1.00 H
  H12 -0.474 1.194 0.632 0.132 Uiso 1.00 H
  H13 -0.565 1.105 0.605 0.132 Uiso 1.00 H
  H14 -0.434 1.193 0.843 0.170 Uiso 1.00 H
  H15 -0.557 1.231 0.834 0.170 Uiso 1.00 H
  H16 -0.525 1.105 0.815 0.170 Uiso 1.00 H
  H17 0.039 1.009 0.448 0.066 Uiso 1.00 H
  H18 0.061 0.875 0.392 0.066 Uiso 1.00 H
  H19 0.073 0.853 0.179 0.056 Uiso 1.00 H
  H20 0.138 1.083 0.321 0.061 Uiso 1.00 H
  H21 0.363 0.826 0.088 0.087 Uiso 1.00 H
  H22 0.245 0.786 0.086 0.087 Uiso 1.00 H
  H23 0.306 0.961 0.021 0.064 Uiso 1.00 H
  H24 0.276 1.146 0.202 0.079 Uiso 1.00 H
  H25 0.215 1.143 0.072 0.079 Uiso 1.00 H
  H26 0.155 1.195 0.210 0.079 Uiso 1.00 H
  H27 0.230 0.774 -0.133 0.056 Uiso 1.00 H
  H28 0.355 0.802 -0.285 0.100 Uiso 1.00 H
  H29 0.327 0.900 -0.333 0.100 Uiso 1.00 H
  H30 0.362 0.932 -0.181 0.100 Uiso 1.00 H
  H31 0.065 0.791 -0.332 0.078 Uiso 1.00 H
  H32 0.145 0.811 -0.425 0.078 Uiso 1.00 H
  H33 0.174 0.716 -0.373 0.078 Uiso 1.00 H
  H34 0.122 1.261 -0.094 0.078 Uiso 1.00 H
  H35 0.058 1.239 -0.230 0.078 Uiso 1.00 H
  H36 -0.128 1.175 -0.246 0.085 Uiso 1.00 H
  H37 -0.066 1.057 -0.329 0.085 Uiso 1.00 H
  H38 -0.146 1.067 -0.218 0.085 Uiso 1.00 H
  H39 0.263 0.549 -0.299 0.066 Uiso 1.00 H
  H40 0.423 0.490 -0.211 0.095 Uiso 1.00 H
  H41 0.413 0.443 -0.023 0.092 Uiso 1.00 H
  H42 0.179 0.443 0.146 0.076 Uiso 1.00 H
  H43 0.291 0.376 0.097 0.076 Uiso 1.00 H
  H44 0.383 0.548 0.234 0.095 Uiso 1.00 H
  H45 0.270 0.610 0.288 0.095 Uiso 1.00 H
  H46 0.348 0.559 0.451 0.097 Uiso 1.00 H
  H47 0.251 0.477 0.385 0.097 Uiso 1.00 H
  H48 0.373 0.331 0.258 0.109 Uiso 1.00 H
  H49 0.470 0.413 0.323 0.109 Uiso 1.00 H
  H50 0.341 0.332 0.471 0.135 Uiso 1.00 H
  H51 0.463 0.291 0.435 0.135 Uiso 1.00 H
  H52 0.434 0.418 0.539 0.135 Uiso 1.00 H
  H53 -0.123 0.521 0.191 0.069 Uiso 1.00 H
  H54 -0.143 0.655 0.268 0.069 Uiso 1.00 H
  H55 -0.157 0.678 0.076 0.056 Uiso 1.00 H
  H56 -0.221 0.450 -0.016 0.060 Uiso 1.00 H
  H57 -0.449 0.702 -0.026 0.095 Uiso 1.00 H
  H58 -0.330 0.743 0.026 0.095 Uiso 1.00 H
  H59 -0.392 0.569 -0.224 0.063 Uiso 1.00 H
  H60 -0.363 0.387 -0.219 0.085 Uiso 1.00 H
  H61 -0.300 0.387 -0.340 0.085 Uiso 1.00 H
  H62 -0.243 0.336 -0.245 0.085 Uiso 1.00 H
  H63 -0.314 0.758 -0.175 0.059 Uiso 1.00 H
  H64 -0.438 0.728 -0.365 0.106 Uiso 1.00 H
  H65 -0.411 0.637 -0.511 0.106 Uiso 1.00 H
  H66 -0.443 0.596 -0.402 0.106 Uiso 1.00 H
  H67 -0.148 0.741 -0.370 0.085 Uiso 1.00 H
  H68 -0.227 0.722 -0.494 0.085 Uiso 1.00 H
  H69 -0.257 0.816 -0.350 0.085 Uiso 1.00 H
  H70 -0.206 0.270 -0.614 0.074 Uiso 1.00 H
  H71 -0.141 0.294 -0.717 0.074 Uiso 1.00 H
  H72 0.045 0.355 -0.645 0.085 Uiso 1.00 H
  H73 -0.016 0.473 -0.618 0.085 Uiso 1.00 H
  H74 0.062 0.462 -0.506 0.085 Uiso 1.00 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  ZnA 0.0414(7) 0.0312(6) 0.0452(7) 0.0007(5) 0.0074(5) 0.0119(5)
  ZnB 0.0391(7) 0.0304(6) 0.0450(6) 0.0002(5) 0.0013(5) 0.0090(5)
  S1A 0.075(2) 0.0550(10)
  0.0520(10)
  -0.0010(10)
  0.0090(10)
  0.0260(10)
  S1B 0.082(2) 0.0560(10)
  0.0460(10)
  -0.0020(10)
  -0.0030(10)
  0.0160(10)
  S2A 0.052(2) 0.093(2) 0.072(2) 0.009(2) -0.0170(10)
  0.023(2)
  S2B 0.060(2) 0.087(2) 0.091(2) -0.001(2) 0.033(2) 0.038(2)
  S3A 0.074(2) 0.073(2) 0.100(2) -0.004(2) 0.027(2) 0.049(2)
  S3B 0.060(2) 0.072(2) 0.060(2) -0.0010(10)
  -0.0160(10)
  0.0090(10)
  O1A 0.044(3) 0.034(3) 0.035(3) -0.001(2) 0.006(2) 0.005(3)
  O1B 0.038(3) 0.041(4) 0.050(4) -0.005(2) 0.001(3) 0.019(3)
  O2A 0.037(3) 0.037(3) 0.063(4) 0.000(2) 0.008(3) 0.009(3)
  O2B 0.037(3) 0.032(3) 0.057(4) 0.001(2) 0.003(3) 0.008(3)
  O3A 0.191(10) 0.039(3) 0.074(5) 0.045(5) 0.039(6) 0.020(4)
  O3B 0.200(10)
  0.041(3) 0.055(5) 0.041(5) 0.009(6) 0.004(3)
  O4A 0.068(5) 0.036(2) 0.052(4) 0.011(3) 0.014(4) 0.015(3)
  O4B 0.079(5) 0.034(2) 0.046(3) 0.011(3) 0.008(4) 0.014(3)
  N1A 0.052(4) 0.033(4) 0.039(3) 0.005(4) 0.006(3) 0.007(3)
  N1B 0.046(4) 0.039(4) 0.050(3) -0.005(4) 0.011(3) 0.019(4)
  N2A 0.037(4) 0.045(3) 0.053(4) -0.004(3) 0.000(3) 0.013(3)
  N2B 0.045(5) 0.036(3) 0.052(4) 0.003(3) 0.009(4) 0.008(3)
  N3A 0.050(4) 0.026(3) 0.041(4) 0.001(3) 0.005(3) 0.009(3)
  N3B 0.038(4) 0.030(3) 0.040(2) -0.005(3) 0.012(3) 0.006(3)
  C1A 0.037(4) 0.041(5) 0.045(4) -0.009(4) 0.003(3) 0.006(4)
  C1B 0.039(4) 0.025(4) 0.057(5) -0.002(4) -0.001(3) 0.012(4)
  C2A 0.053(6) 0.062(7) 0.046(6) 0.006(5) -0.011(4) 0.016(5)
  C2B 0.051(5) 0.059(7) 0.054(6) 0.009(5) 0.016(4) 0.023(5)
  C3A 0.046(6) 0.093(9) 0.075(6) 0.018(6) -0.002(5) 0.018(7)
  C3B 0.034(6) 0.093(8) 0.104(9) 0.015(6) 0.000(6) 0.039(7)
  C4A 0.037(5) 0.090(8) 0.072(5) 0.008(6) 0.012(5) 0.003(6)
  C4B 0.035(5) 0.089(8) 0.114(9) 0.020(6) -0.011(5) 0.055(7)
  C5A 0.047(5) 0.054(6) 0.057(4) -0.002(4) 0.012(4) 0.008(5)
  C5B 0.051(5) 0.056(6) 0.064(6) 0.000(5) -0.014(4) 0.019(5)
  C6A 0.043(4) 0.036(5) 0.044(4) -0.009(4) 0.006(3) 0.000(4)
  C6B 0.047(4) 0.033(4) 0.054(5) -0.006(4) 0.002(4) 0.012(4)
  C7A 0.065(7) 0.074(7) 0.058(5) -0.001(6) 0.024(6) 0.016(6)
  C7B 0.060(7) 0.055(6) 0.066(6) 0.002(5) -0.024(5) 0.022(4)
  C8A 0.067(8) 0.065(7) 0.100(7) -0.010(6) 0.019(7) 0.025(6)
  C8B 0.092(10) 0.051(6) 0.071(7) -0.010(6) -0.024(6) 0.006(5)
  C9A 0.077(9) 0.140(10)
  0.108(7) 0.006(7) 0.022(8) 0.085(9)
  C9B 0.077(9) 0.090(9) 0.075(8) 0.000(6) -0.016(7) 0.038(7)
  C10A 0.130(10)
  0.094(10) 0.118(9) -0.003(7) 0.037(10) 0.047(9)
  C10B 0.110(10)
  0.073(8) 0.074(7) 0.002(6) -0.019(7) 0.018(6)
  C11A 0.18(2) 0.150(10)
  0.121(9) -0.030(10)
  0.030(10)
  0.070(10)
  C11B 0.150(10)
  0.100(10)
  0.072(8) 0.017(10) -0.014(9) 0.035(7)
  C12A 0.052(4) 0.020(4) 0.044(5) 0.002(4) 0.004(3) -0.003(3)
  C12B 0.053(4) 0.028(4) 0.045(3) 0.002(4) 0.005(3) 0.005(4)
  C13A 0.073(3) 0.036(5) 0.048(5) 0.016(5) 0.002(5) 0.011(4)
  C13B 0.081(3) 0.043(5) 0.047(5) 0.005(5) 0.020(5) 0.016(4)
  C14A 0.053(5) 0.037(5) 0.057(5) 0.007(4) 0.004(4) 0.027(4)
  C14B 0.044(5) 0.043(5) 0.053(5) 0.007(4) 0.009(3) 0.021(4)
  C15A 0.052(5) 0.037(5) 0.051(5) 0.001(4) 0.003(5) 0.007(4)
  C15B 0.058(5) 0.038(5) 0.058(5) -0.008(4) 0.007(4) 0.024(5)
  C16A 0.060(7) 0.077(7) 0.074(3) 0.031(6) -0.004(6) 0.031(4)
  C16B 0.063(7) 0.067(7) 0.089(7) 0.017(6) 0.037(6) 0.014(4)
  C17A 0.038(5) 0.047(5) 0.060(5) -0.008(3) 0.011(4) 0.006(3)
  C17B 0.031(5) 0.049(5) 0.079(6) 0.001(3) 0.008(5) 0.027(4)
  C18A 0.067(7) 0.042(4) 0.071(7) -0.012(5) 0.001(6) 0.005(5)
  C18B 0.065(7) 0.042(5) 0.084(8) -0.011(5) -0.006(6) 0.008(5)
  C19A 0.031(4) 0.043(5) 0.058(4) 0.011(4) 0.005(4) 0.014(4)
  C19B 0.038(4) 0.034(5) 0.064(4) 0.009(4) -0.002(4) 0.012(4)
  C20A 0.052(5) 0.049(5) 0.059(5) -0.002(4) 0.015(4) 0.015(4)
  C20B 0.053(5) 0.043(4) 0.065(4) 0.015(4) -0.003(5) 0.011(4)
  C21A 0.053(6) 0.107(10) 0.092(9) 0.017(7) 0.035(6) 0.043(8)
  C21B 0.060(6) 0.091(9) 0.098(9) 0.028(7) -0.018(7) 0.032(8)
  C22A 0.082(8) 0.049(6) 0.051(5) 0.008(5) 0.004(5) 0.010(4)
  C22B 0.085(9) 0.052(6) 0.078(7) 0.011(5) 0.023(6) 0.029(5)
  C23A 0.049(6) 0.050(5) 0.057(6) 0.004(4) 0.014(5) 0.000(5)
  C23B 0.043(5) 0.035(5) 0.057(4) -0.002(4) -0.004(4) 0.011(3)
  C24A 0.101(8) 0.043(5) 0.068(7) -0.006(4) 0.016(5) 0.037(5)
  C24B 0.071(6) 0.044(5) 0.049(6) -0.012(3) 0.011(4) -0.003(4)
  C25A 0.075(6) 0.032(4) 0.052(4) 0.014(4) 0.007(4) 0.017(4)
  C25B 0.062(6) 0.024(4) 0.055(5) 0.007(3) 0.005(3) 0.003(3)
  C26A 0.080(8) 0.057(6) 0.062(7) 0.012(6) -0.006(5) 0.016(5)
  C26B 0.056(7) 0.069(7) 0.095(9) 0.003(6) 0.023(6) 0.040(6)
  C27A 0.083(7) 0.038(4) 0.047(5) 0.016(5) 0.003(5) 0.014(3)
  C27B 0.071(7) 0.039(4) 0.048(3) 0.009(4) 0.013(5) 0.014(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  ZnA O1A 1_555 1_555 2.020(6) yes
  ZnA O2A 1_555 1_555 2.245(6) yes
  ZnA O4A 1_555 1_555 2.015(6) yes
  ZnA N1A 1_555 1_555 2.036(7) yes
  ZnA N2A 1_555 1_555 2.389(7) yes
  ZnA N3A 1_555 1_555 2.070(7) yes
  ZnB O1B 1_555 1_555 2.030(6) yes
  ZnB O2B 1_555 1_555 2.232(6) yes
  ZnB O4B 1_555 1_555 2.036(6) yes
  ZnB N1B 1_555 1_555 2.027(7) yes
  ZnB N2B 1_555 1_555 2.380(7) yes
  ZnB N3B 1_555 1_555 2.067(7) yes
  S1A C12A 1_555 1_555 1.782(9) no
  S1A C13A 1_555 1_555 1.810(10)
  no
  S1B C12B 1_555 1_555 1.772(9) no
  S1B C13B 1_555 1_555 1.790(10)
  no
  S2A C15A 1_555 1_555 1.820(10)
  no
  S2A C16A 1_555 1_555 1.800(10)
  no
  S2B C15B 1_555 1_555 1.820(10)
  no
  S2B C16B 1_555 1_555 1.790(10)
  no
  S3A C23A 1_555 1_555 1.750(10)
  no
  S3A C24A 1_555 1_555 1.820(10)
  no
  S3B C23B 1_555 1_555 1.760(10)
  no
  S3B C24B 1_555 1_555 1.840(10)
  no
  O1A C1A 1_555 1_555 1.340(10)
  no
  O1B C1B 1_555 1_555 1.350(10)
  no
  O2A C19A 1_555 1_555 1.420(10)
  no
  O2B C19B 1_555 1_555 1.420(10)
  no
  O3A C27A 1_555 1_555 1.230(10)
  no
  O3B C27B 1_555 1_555 1.250(10)
  no
  O4A C27A 1_555 1_555 1.240(10)
  no
  O4B C27B 1_555 1_555 1.260(10)
  no
  N1A C12A 1_555 1_555 1.260(10)
  no
  N1A C14A 1_555 1_555 1.460(10)
  no
  N1B C12B 1_555 1_555 1.260(10)
  no
  N1B C14B 1_555 1_555 1.460(10)
  no
  N2A C15A 1_555 1_555 1.460(10)
  no
  N2A C17A 1_555 1_555 1.500(10)
  no
  N2A C18A 1_555 1_555 1.490(10)
  no
  N2B C15B 1_555 1_555 1.500(10)
  no
  N2B C17B 1_555 1_555 1.500(10)
  no
  N2B C18B 1_555 1_555 1.490(10)
  no
  N3A C23A 1_555 1_555 1.270(10)
  no
  N3A C25A 1_555 1_555 1.480(10)
  no
  N3B C23B 1_555 1_555 1.260(10)
  no
  N3B C25B 1_555 1_555 1.500(10)
  no
  C1A C2A 1_555 1_555 1.420(10)
  no
  C1A C6A 1_555 1_555 1.390(10)
  no
  C1B C2B 1_555 1_555 1.400(10)
  no
  C1B C6B 1_555 1_555 1.430(10)
  no
  C2A C3A 1_555 1_555 1.380(10)
  no
  C2B C3B 1_555 1_555 1.390(10)
  no
  C3A C4A 1_555 1_555 1.37(2) no
  C3B C4B 1_555 1_555 1.41(2) no
  C4A C5A 1_555 1_555 1.380(10)
  no
  C4B C5B 1_555 1_555 1.37(2) no
  C5A C6A 1_555 1_555 1.440(10)
  no
  C5A C7A 1_555 1_555 1.540(10)
  no
  C5B C6B 1_555 1_555 1.410(10)
  no
  C5B C7B 1_555 1_555 1.540(10)
  no
  C6A C12A 1_555 1_555 1.490(10)
  no
  C6B C12B 1_555 1_555 1.500(10)
  no
  C7A C8A 1_555 1_555 1.52(2) no
  C7B C8B 1_555 1_555 1.540(10)
  no
  C8A C9A 1_555 1_555 1.54(2) no
  C8B C9B 1_555 1_555 1.53(2) no
  C9A C10A 1_555 1_555 1.52(2) no
  C9B C10B 1_555 1_555 1.49(2) no
  C10A C11A 1_555 1_555 1.49(2) no
  C10B C11B 1_555 1_555 1.56(2) no
  C13A C14A 1_555 1_555 1.520(10)
  no
  C13B C14B 1_555 1_555 1.520(10)
  no
  C14A C15A 1_555 1_555 1.530(10)
  no
  C14B C15B 1_555 1_555 1.510(10)
  no
  C16A C17A 1_555 1_555 1.520(10)
  no
  C16B C17B 1_555 1_555 1.530(10)
  no
  C17A C19A 1_555 1_555 1.550(10)
  no
  C17B C19B 1_555 1_555 1.540(10)
  no
  C19A C20A 1_555 1_555 1.540(10)
  no
  C19B C20B 1_555 1_555 1.560(10)
  no
  C20A C21A 1_555 1_555 1.560(10)
  no
  C20A C22A 1_555 1_555 1.530(10)
  no
  C20A C23A 1_555 1_555 1.530(10)
  no
  C20B C21B 1_555 1_555 1.530(10)
  no
  C20B C22B 1_555 1_555 1.540(10)
  no
  C20B C23B 1_555 1_555 1.510(10)
  no
  C24A C25A 1_555 1_555 1.530(10)
  no
  C24B C25B 1_555 1_555 1.500(10)
  no
  C25A C26A 1_555 1_555 1.520(10)
  no
  C25A C27A 1_555 1_555 1.530(10)
  no
  C25B C26B 1_555 1_555 1.530(10)
  no
  C25B C27B 1_555 1_555 1.510(10)
  no