#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100480.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_4100480
loop_
_publ_author_name
'Lambert, C.'
'Schelter, J.'
'Amthor, S.'
'Coropceanu, V.'
'Brédas, J.-L.'
'Gruhn, N. E.'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja051299u
_journal_year                    2005
_chemical_formula_sum            'C83 H128 Cl2 N4 O17.33 Zn'
_chemical_formula_weight         1595.50
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   26.8150(15)
_cell_length_b                   26.8150(15)
_cell_length_c                   23.7356(18)
_cell_measurement_temperature    296(2)
_cell_volume                     14780.4(16)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.076
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100480
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl -0.0004(3) 0.7677(5) 0.4290(5) 0.286(8) Uani 0.631(8) 1 d P . .
O5CL O 0.0206(16) 0.8055(18) 0.4740(14) 0.41(2) Uani 0.631(8) 1 d P . .
O8CL O -0.0483(7) 0.7292(13) 0.4435(13) 0.42(2) Uani 0.631(8) 1 d P . .
O6CL O 0.0464(7) 0.7687(9) 0.4240(10) 0.221(9) Uani 0.631(8) 1 d P . .
O7CL O -0.0129(6) 0.7963(9) 0.3909(10) 0.332(13) Uani 0.631(8) 1 d P . .
O1W O 0.8709(4) 0.6032(5) 0.3716(4) 0.200(3) Uani 1 1 d D . .
H1W1 H 0.874(4) 0.574(2) 0.386(4) 0.13(4) Uiso 1 1 d D . .
H2W1 H 0.86(2) 0.628(9) 0.408(6) 0.4(3) Uiso 1 1 d D . .
Zn1 Zn 0.11408(3) 0.72180(3) 0.60314(2) 0.0714(3) Uani 1 1 d . . .
Cl1 Cl 0.84935(13) 0.47923(13) 0.47079(11) 0.1455(9) Uani 1 1 d D . .
O1CL O 0.8787(3) 0.4532(4) 0.4888(3) 0.204(3) Uani 1 1 d D . .
O2CL O 0.8272(4) 0.5020(5) 0.5061(3) 0.242(5) Uani 1 1 d D . .
O3CL O 0.8224(7) 0.4615(7) 0.4229(5) 0.346(9) Uani 1 1 d D . .
O4CL O 0.8848(8) 0.5294(8) 0.4392(12) 0.487(15) Uani 1 1 d D . .
O11D O -0.00169(15) 0.51584(16) 0.63434(15) 0.0803(10) Uani 1 1 d . . .
O11C O -0.06910(15) 0.62781(16) 0.62200(16) 0.0822(11) Uani 1 1 d . . .
O11E O 0.13136(17) 0.60641(17) 0.73021(15) 0.0856(11) Uani 1 1 d . . .
O11F O 0.22284(16) 0.75208(17) 0.74411(15) 0.0889(12) Uani 1 1 d . . .
O11A O 0.09631(18) 0.82269(16) 0.70615(16) 0.0957(12) Uani 1 1 d . . .
O1ET O 0.0749(2) 0.71645(17) 0.67967(17) 0.1023(14) Uani 1 1 d . . .
H1ET H 0.0840 0.7468 0.6959 0.123 Uiso 1 1 calc R . .
C13D C -0.0831(2) 0.5013(2) 0.6879(2) 0.0691(14) Uani 1 1 d . . .
C12E C 0.1306(3) 0.5707(3) 0.7725(2) 0.0754(15) Uani 1 1 d . . .
C12D C -0.0310(2) 0.5014(2) 0.6852(2) 0.0687(14) Uani 1 1 d . . .
C12C C -0.1270(2) 0.5930(3) 0.6372(2) 0.0679(14) Uani 1 1 d . . .
N4 N 0.1542(2) 0.7248(2) 0.52244(18) 0.0816(13) Uani 1 1 d . . .
C13C C -0.1610(2) 0.6173(3) 0.6454(2) 0.0680(14) Uani 1 1 d . . .
N3 N 0.16622(19) 0.6916(2) 0.62989(17) 0.0795(13) Uani 1 1 d . . .
H3N H 0.1791 0.7062 0.6649 0.095 Uiso 1 1 calc R . .
O11B O -0.0357(2) 0.79169(19) 0.6401(2) 0.1094(14) Uani 1 1 d . . .
N2 N 0.0394(2) 0.6589(2) 0.5657(2) 0.0885(14) Uani 1 1 d . . .
H2N H 0.0215 0.6296 0.5908 0.106 Uiso 1 1 calc R . .
C14D C -0.1100(2) 0.4911(2) 0.7414(2) 0.0763(15) Uani 1 1 d . . .
H14D H -0.1447 0.4909 0.7445 0.092 Uiso 1 1 calc R . .
C17D C -0.0065(2) 0.4914(2) 0.7322(2) 0.0741(15) Uani 1 1 d . . .
C17C C -0.1480(2) 0.5345(3) 0.6432(2) 0.0717(14) Uani 1 1 d . . .
C12F C 0.1965(2) 0.7425(3) 0.7972(2) 0.0831(17) Uani 1 1 d . . .
C16C C -0.2056(3) 0.5012(3) 0.6583(2) 0.0839(17) Uani 1 1 d . . .
H16C H -0.2209 0.4616 0.6619 0.101 Uiso 1 1 calc R . .
C15C C -0.2410(2) 0.5232(3) 0.6679(2) 0.0828(17) Uani 1 1 d . . .
C10D C -0.0158(3) 0.4684(3) 0.5975(3) 0.104(2) Uani 1 1 d . . .
H10A H -0.0143 0.4383 0.6180 0.156 Uiso 1 1 calc R . .
H10B H 0.0112 0.4808 0.5670 0.156 Uiso 1 1 calc R . .
H10C H -0.0540 0.4541 0.5828 0.156 Uiso 1 1 calc R . .
N1 N 0.1427(2) 0.8087(2) 0.58690(18) 0.0851(14) Uani 1 1 d . . .
H1N H 0.1786 0.8290 0.6022 0.102 Uiso 1 1 calc R . .
C17F C 0.1739(3) 0.7780(3) 0.8133(3) 0.0917(19) Uani 1 1 d . . .
C18C C -0.1104(2) 0.5081(2) 0.6354(2) 0.0781(15) Uani 1 1 d . . .
H18A H -0.1334 0.4705 0.6183 0.094 Uiso 1 1 calc R . .
H18B H -0.0801 0.5317 0.6090 0.094 Uiso 1 1 calc R . .
C15D C -0.0864(3) 0.4815(2) 0.7893(2) 0.0762(15) Uani 1 1 d . . .
C18B C -0.1360(3) 0.6811(3) 0.6421(2) 0.0858(17) Uani 1 1 d . . .
H18C H -0.1667 0.6890 0.6333 0.103 Uiso 1 1 calc R . .
H18D H -0.1087 0.6957 0.6112 0.103 Uiso 1 1 calc R . .
C16A C 0.0800(3) 0.9007(3) 0.8246(3) 0.102(2) Uani 1 1 d . . .
H16A H 0.0561 0.9147 0.8357 0.122 Uiso 1 1 calc R . .
C14C C -0.2165(3) 0.5816(3) 0.6609(2) 0.0835(17) Uani 1 1 d . . .
H14C H -0.2396 0.5979 0.6673 0.100 Uiso 1 1 calc R . .
C9 C 0.1391(3) 0.6278(2) 0.6337(2) 0.0858(17) Uani 1 1 d . . .
H9A H 0.0980 0.6115 0.6388 0.103 Uiso 1 1 calc R . .
H9B H 0.1448 0.6136 0.5980 0.103 Uiso 1 1 calc R . .
C17E C 0.1711(3) 0.5959(3) 0.8158(3) 0.0861(17) Uani 1 1 d . . .
C12A C 0.1054(3) 0.8504(2) 0.7598(3) 0.0895(19) Uani 1 1 d . . .
C12B C -0.0583(3) 0.7681(3) 0.6920(3) 0.0836(17) Uani 1 1 d . . .
C14E C 0.0885(3) 0.4820(3) 0.8214(3) 0.0889(18) Uani 1 1 d . . .
H14E H 0.0608 0.4431 0.8230 0.107 Uiso 1 1 calc R . .
C16B C -0.1245(3) 0.6901(3) 0.7473(3) 0.0933(18) Uani 1 1 d . . .
H16B H -0.1557 0.6529 0.7497 0.112 Uiso 1 1 calc R . .
C13A C 0.1499(3) 0.8564(3) 0.7927(3) 0.0922(19) Uani 1 1 d . . .
C13B C -0.0315(3) 0.7999(3) 0.7407(3) 0.0902(18) Uani 1 1 d . . .
C13E C 0.0896(3) 0.5139(3) 0.7740(2) 0.0754(15) Uani 1 1 d . . .
C15F C 0.1382(3) 0.7190(3) 0.8992(3) 0.100(2) Uani 1 1 d . . .
C13F C 0.1908(3) 0.6988(3) 0.8299(3) 0.0910(18) Uani 1 1 d . . .
C18E C 0.2161(3) 0.6603(3) 0.8133(3) 0.104(2) Uani 1 1 d . . .
H18E H 0.2315 0.6700 0.7753 0.125 Uiso 1 1 calc R . .
H18F H 0.2477 0.6681 0.8385 0.125 Uiso 1 1 calc R . .
C18D C 0.0477(3) 0.4872(3) 0.7275(3) 0.0913(18) Uani 1 1 d . . .
H18G H 0.0366 0.4468 0.7253 0.110 Uiso 1 1 calc R . .
H18H H 0.0668 0.5051 0.6924 0.110 Uiso 1 1 calc R . .
C16E C 0.1673(3) 0.5616(4) 0.8623(2) 0.0916(18) Uani 1 1 d . . .
H16E H 0.1939 0.5782 0.8914 0.110 Uiso 1 1 calc R . .
C17A C 0.0682(3) 0.8704(2) 0.7738(3) 0.0940(19) Uani 1 1 d . . .
C1 C 0.1505(3) 0.8138(3) 0.5246(3) 0.110(2) Uani 1 1 d . . .
H1A H 0.1131 0.7963 0.5064 0.132 Uiso 1 1 calc R . .
H1B H 0.1716 0.8541 0.5141 0.132 Uiso 1 1 calc R . .
C10F C 0.2833(3) 0.7898(3) 0.7444(3) 0.112(2) Uani 1 1 d . . .
H10D H 0.2918 0.8266 0.7590 0.168 Uiso 1 1 calc R . .
H10E H 0.2979 0.7943 0.7067 0.168 Uiso 1 1 calc R . .
H10F H 0.3012 0.7739 0.7678 0.168 Uiso 1 1 calc R . .
C10E C 0.1611(3) 0.6062(3) 0.6796(2) 0.0916(18) Uani 1 1 d . . .
H10G H 0.1533 0.5675 0.6713 0.110 Uiso 1 1 calc R . .
H10H H 0.2023 0.6310 0.6841 0.110 Uiso 1 1 calc R . .
C17B C -0.1060(3) 0.7136(3) 0.6948(3) 0.0796(16) Uani 1 1 d . . .
C15E C 0.1271(4) 0.5059(4) 0.8663(3) 0.0916(19) Uani 1 1 d . . .
C19F C 0.1055(4) 0.7069(4) 0.9544(4) 0.128(3) Uani 1 1 d . . .
C16D C -0.0352(3) 0.4817(2) 0.7836(2) 0.0842(17) Uani 1 1 d . . .
H16D H -0.0191 0.4751 0.8154 0.101 Uiso 1 1 calc R . .
C10C C -0.0609(3) 0.6389(3) 0.5616(3) 0.098(2) Uani 1 1 d . . .
H10I H -0.0721 0.6034 0.5414 0.117 Uiso 1 1 calc R . .
H10J H -0.0844 0.6546 0.5483 0.117 Uiso 1 1 calc R . .
C19D C -0.1150(3) 0.4709(3) 0.8466(3) 0.101(2) Uani 1 1 d . . .
C19E C 0.1199(4) 0.4692(4) 0.9175(3) 0.119(3) Uani 1 1 d . . .
C2 C 0.1822(3) 0.7850(3) 0.5050(3) 0.110(2) Uani 1 1 d . . .
H2A H 0.1849 0.7870 0.4642 0.133 Uiso 1 1 calc R . .
H2B H 0.2211 0.8052 0.5200 0.133 Uiso 1 1 calc R . .
C15A C 0.1257(4) 0.9107(3) 0.8590(3) 0.106(2) Uani 1 1 d . . .
C7 C 0.1110(3) 0.8375(3) 0.6050(2) 0.098(2) Uani 1 1 d . . .
H7A H 0.0701 0.8097 0.6046 0.118 Uiso 1 1 calc R . .
H7B H 0.1178 0.8674 0.5779 0.118 Uiso 1 1 calc R . .
C15B C -0.0996(3) 0.7184(3) 0.7967(3) 0.102(2) Uani 1 1 d . . .
C19A C 0.1358(4) 0.9440(4) 0.9139(3) 0.133(3) Uani 1 1 d . . .
C18F C 0.1847(3) 0.8292(3) 0.7789(3) 0.100(2) Uani 1 1 d . . .
H18I H 0.2251 0.8582 0.7828 0.120 Uiso 1 1 calc R . .
H18J H 0.1782 0.8177 0.7396 0.120 Uiso 1 1 calc R . .
C3 C 0.2169(3) 0.7165(3) 0.5915(2) 0.0912(18) Uani 1 1 d . . .
H3A H 0.2404 0.6990 0.5988 0.109 Uiso 1 1 calc R . .
H3B H 0.2404 0.7576 0.5978 0.109 Uiso 1 1 calc R . .
C5 C 0.0574(3) 0.6369(3) 0.5173(3) 0.099(2) Uani 1 1 d . . .
H5A H 0.0245 0.6145 0.4930 0.118 Uiso 1 1 calc R . .
H5B H 0.0710 0.6117 0.5309 0.118 Uiso 1 1 calc R . .
C4 C 0.1955(3) 0.7049(3) 0.5316(2) 0.0908(18) Uani 1 1 d . . .
H4A H 0.2278 0.7248 0.5060 0.109 Uiso 1 1 calc R . .
H4B H 0.1772 0.6640 0.5239 0.109 Uiso 1 1 calc R . .
C14F C 0.1620(3) 0.6882(3) 0.8810(3) 0.102(2) Uani 1 1 d . . .
H14F H 0.1591 0.6585 0.9036 0.122 Uiso 1 1 calc R . .
C10A C 0.1271(3) 0.8644(3) 0.6631(3) 0.109(2) Uani 1 1 d . . .
H10K H 0.1682 0.8806 0.6688 0.131 Uiso 1 1 calc R . .
H10L H 0.1186 0.8954 0.6657 0.131 Uiso 1 1 calc R . .
C16F C 0.1445(3) 0.7636(3) 0.8650(3) 0.103(2) Uani 1 1 d . . .
H16F H 0.1283 0.7854 0.8771 0.123 Uiso 1 1 calc R . .
C19C C -0.3033(3) 0.4846(4) 0.6864(4) 0.127(3) Uani 1 1 d . . .
C19B C -0.1216(5) 0.6884(4) 0.8532(3) 0.147(3) Uani 1 1 d . . .
C14B C -0.0523(3) 0.7731(3) 0.7930(3) 0.105(2) Uani 1 1 d . . .
H14B H -0.0340 0.7926 0.8258 0.126 Uiso 1 1 calc R . .
C8 C -0.0011(3) 0.6793(3) 0.5519(3) 0.114(2) Uani 1 1 d . . .
H8A H 0.0093 0.7136 0.5739 0.136 Uiso 1 1 calc R . .
H8B H 0.0038 0.6903 0.5125 0.136 Uiso 1 1 calc R . .
C6 C 0.1040(3) 0.6848(3) 0.4841(2) 0.098(2) Uani 1 1 d . . .
H6A H 0.0888 0.7066 0.4657 0.118 Uiso 1 1 calc R . .
H6B H 0.1177 0.6690 0.4553 0.118 Uiso 1 1 calc R . .
C14A C 0.1598(3) 0.8883(3) 0.8426(3) 0.103(2) Uani 1 1 d . . .
H14A H 0.1906 0.8945 0.8654 0.123 Uiso 1 1 calc R . .
C10B C -0.0616(5) 0.8214(4) 0.6140(4) 0.172(4) Uani 1 1 d . . .
H10M H -0.1006 0.7942 0.6036 0.258 Uiso 1 1 calc R . .
H10N H -0.0401 0.8410 0.5809 0.258 Uiso 1 1 calc R . .
H10O H -0.0615 0.8489 0.6399 0.258 Uiso 1 1 calc R . .
C21D C -0.0763(5) 0.5226(5) 0.8837(4) 0.214(6) Uani 1 1 d . . .
H21A H -0.0803 0.5106 0.9223 0.322 Uiso 1 1 calc R . .
H21B H -0.0873 0.5514 0.8799 0.322 Uiso 1 1 calc R . .
H21C H -0.0369 0.5384 0.8722 0.322 Uiso 1 1 calc R . .
C2ET C 0.0423(4) 0.6686(4) 0.7178(4) 0.150(3) Uani 1 1 d . . .
H2E1 H 0.0163 0.6365 0.6941 0.180 Uiso 1 1 calc R . .
H2E2 H 0.0698 0.6585 0.7328 0.180 Uiso 1 1 calc R . .
C20C C -0.3382(4) 0.5140(5) 0.6862(6) 0.214(6) Uani 1 1 d . . .
H20A H -0.3780 0.4861 0.6923 0.320 Uiso 1 1 calc R . .
H20B H -0.3341 0.5325 0.6505 0.320 Uiso 1 1 calc R . .
H20C H -0.3250 0.5423 0.7156 0.320 Uiso 1 1 calc R . .
C18A C 0.0181(3) 0.8597(3) 0.7370(3) 0.110(2) Uani 1 1 d . . .
H18K H 0.0051 0.8863 0.7477 0.132 Uiso 1 1 calc R . .
H18L H 0.0310 0.8677 0.6982 0.132 Uiso 1 1 calc R . .
C20D C -0.1220(5) 0.4181(5) 0.8726(4) 0.201(5) Uani 1 1 d . . .
H20D H -0.1511 0.3852 0.8526 0.302 Uiso 1 1 calc R . .
H20E H -0.1334 0.4163 0.9112 0.302 Uiso 1 1 calc R . .
H20F H -0.0862 0.4182 0.8708 0.302 Uiso 1 1 calc R . .
C22C C -0.3065(4) 0.4500(7) 0.7343(6) 0.316(11) Uani 1 1 d . . .
H22A H -0.3101 0.4676 0.7682 0.475 Uiso 1 1 calc R . .
H22B H -0.2722 0.4473 0.7362 0.475 Uiso 1 1 calc R . .
H22C H -0.3394 0.4122 0.7305 0.475 Uiso 1 1 calc R . .
C22E C 0.0694(5) 0.4634(5) 0.9511(4) 0.196(5) Uani 1 1 d . . .
H22D H 0.0346 0.4419 0.9297 0.293 Uiso 1 1 calc R . .
H22E H 0.0750 0.5010 0.9591 0.293 Uiso 1 1 calc R . .
H22F H 0.0664 0.4437 0.9858 0.293 Uiso 1 1 calc R . .
C20E C 0.1181(10) 0.4169(6) 0.9043(5) 0.321(12) Uani 1 1 d . . .
H20G H 0.1330 0.4054 0.9354 0.481 Uiso 1 1 calc R . .
H20H H 0.1411 0.4222 0.8714 0.481 Uiso 1 1 calc R . .
H20I H 0.0791 0.3876 0.8971 0.481 Uiso 1 1 calc R . .
C20A C 0.1932(6) 0.9644(6) 0.9365(4) 0.227(6) Uani 1 1 d . . .
H20J H 0.1973 0.9841 0.9714 0.340 Uiso 1 1 calc R . .
H20K H 0.2214 0.9903 0.9101 0.340 Uiso 1 1 calc R . .
H20L H 0.1988 0.9322 0.9429 0.340 Uiso 1 1 calc R . .
C20F C 0.1469(10) 0.7172(13) 0.9996(6) 0.409(16) Uani 1 1 d . . .
H20M H 0.1812 0.7536 0.9937 0.614 Uiso 1 1 calc R . .
H20N H 0.1564 0.6871 0.9995 0.614 Uiso 1 1 calc R . .
H20O H 0.1302 0.7175 1.0353 0.614 Uiso 1 1 calc R . .
C21B C -0.1546(9) 0.6283(6) 0.8533(5) 0.307(12) Uani 1 1 d . . .
H21D H -0.1448 0.6134 0.8856 0.460 Uiso 1 1 calc R . .
H21E H -0.1470 0.6135 0.8196 0.460 Uiso 1 1 calc R . .
H21F H -0.1948 0.6168 0.8548 0.460 Uiso 1 1 calc R . .
C20B C -0.1340(14) 0.7185(9) 0.8879(8) 0.46(2) Uani 1 1 d . . .
H20P H -0.0998 0.7544 0.8960 0.683 Uiso 1 1 calc R . .
H20Q H -0.1491 0.6974 0.9223 0.683 Uiso 1 1 calc R . .
H20R H -0.1622 0.7259 0.8710 0.683 Uiso 1 1 calc R . .
C21F C 0.0880(9) 0.7470(8) 0.9690(6) 0.331(13) Uani 1 1 d . . .
H21G H 0.0620 0.7464 0.9409 0.497 Uiso 1 1 calc R . .
H21H H 0.1211 0.7848 0.9712 0.497 Uiso 1 1 calc R . .
H21I H 0.0689 0.7368 1.0049 0.497 Uiso 1 1 calc R . .
C22D C -0.1734(4) 0.4663(5) 0.8451(3) 0.176(4) Uani 1 1 d . . .
H22G H -0.1987 0.4346 0.8214 0.264 Uiso 1 1 calc R . .
H22H H -0.1698 0.5013 0.8303 0.264 Uiso 1 1 calc R . .
H22I H -0.1890 0.4600 0.8825 0.264 Uiso 1 1 calc R . .
C21A C 0.1359(6) 0.9994(6) 0.9009(5) 0.236(6) Uani 1 1 d . . .
H21J H 0.1023 0.9909 0.8793 0.354 Uiso 1 1 calc R . .
H21K H 0.1698 1.0246 0.8797 0.354 Uiso 1 1 calc R . .
H21L H 0.1357 1.0178 0.9355 0.354 Uiso 1 1 calc R . .
C22F C 0.0606(8) 0.6508(8) 0.9568(8) 0.48(2) Uani 1 1 d . . .
H22J H 0.0614 0.6341 0.9924 0.714 Uiso 1 1 calc R . .
H22K H 0.0644 0.6290 0.9268 0.714 Uiso 1 1 calc R . .
H22L H 0.0247 0.6504 0.9530 0.714 Uiso 1 1 calc R . .
C22B C -0.0714(9) 0.6888(13) 0.8862(8) 0.427(19) Uani 1 1 d . . .
H22M H -0.0403 0.7276 0.8898 0.640 Uiso 1 1 calc R . .
H22N H -0.0584 0.6663 0.8662 0.640 Uiso 1 1 calc R . .
H22O H -0.0846 0.6726 0.9229 0.640 Uiso 1 1 calc R . .
C21E C 0.1733(5) 0.5035(7) 0.9592(5) 0.257(8) Uani 1 1 d . . .
H21M H 0.1709 0.4786 0.9895 0.385 Uiso 1 1 calc R . .
H21N H 0.1726 0.5363 0.9743 0.385 Uiso 1 1 calc R . .
H21O H 0.2086 0.5161 0.9389 0.385 Uiso 1 1 calc R . .
C22A C 0.0890(6) 0.9104(6) 0.9533(4) 0.270(8) Uani 1 1 d . . .
H22P H 0.0884 0.8752 0.9621 0.404 Uiso 1 1 calc R . .
H22Q H 0.0530 0.9018 0.9365 0.404 Uiso 1 1 calc R . .
H22R H 0.0949 0.9322 0.9872 0.404 Uiso 1 1 calc R . .
C3ET C 0.0128(7) 0.6680(7) 0.7590(6) 0.302(9) Uani 1 1 d . . .
H3E1 H 0.0356 0.7007 0.7826 0.453 Uiso 1 1 calc R . .
H3E2 H 0.0004 0.6333 0.7803 0.453 Uiso 1 1 calc R . .
H3E3 H -0.0203 0.6694 0.7457 0.453 Uiso 1 1 calc R . .
C21C C -0.3359(4) 0.4449(6) 0.6354(6) 0.250(7) Uani 1 1 d . . .
H21P H -0.3091 0.4406 0.6120 0.374 Uiso 1 1 calc R . .
H21Q H -0.3540 0.4618 0.6138 0.374 Uiso 1 1 calc R . .
H21R H -0.3647 0.4078 0.6489 0.374 Uiso 1 1 calc R . .
Cl3 Cl 0.0000 0.0000 0.672(4) 1.25(6) Uani 1 3 d S . .
O5W O 0.3333 0.6667 0.673(2) 0.46(2) Uani 1 3 d SD . .
H1W5 H 0.3718(11) 0.6725(16) 0.6664(17) 0.067(13) Uiso 1 1 d D . .
O2W O 0.994(2) 0.6759(9) 0.231(3) 0.82(7) Uani 1 1 d D . .
H1W2 H 1.0333(18) 0.707(3) 0.227(4) 0.64(4) Uiso 1 1 d D . .
H2W2 H 0.973(3) 0.697(3) 0.234(3) 0.28(3) Uiso 1 1 d D . .
O3W O -0.0086(11) 0.7024(12) 0.3870(16) 0.91(5) Uani 1 1 d D . .
H1W3 H -0.019(4) 0.689(4) 0.349(2) 0.20(4) Uiso 1 1 d D . .
H2W3 H 0.030(2) 0.736(4) 0.385(5) 0.15(6) Uiso 1 1 d D . .
O4W O 0.3333 0.6667 0.525(4) 0.57(4) Uani 1 3 d SD . .
H1W4 H 0.352(7) 0.657(9) 0.565(9) 0.48(11) Uiso 1 1 d D . .
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
Cl2 O8CL 1.230(18) . ?
Cl2 O6CL 1.246(19) . ?
Cl2 O7CL 1.330(17) . ?
Cl2 O5CL 1.38(4) . ?
Cl2 H2W3 1.79(12) . ?
O6CL H2W3 1.21(8) . ?
O1W H1W1 0.90(3) . ?
O1W H2W1 1.2(2) . ?
Zn1 N3 2.036(5) . ?
Zn1 N2 2.066(5) . ?
Zn1 N1 2.092(5) . ?
Zn1 N4 2.178(4) . ?
Cl1 O3CL 1.302(7) . ?
Cl1 O2CL 1.338(6) . ?
Cl1 O1CL 1.357(6) . ?
Cl1 O4CL 1.413(14) . ?
O3CL O4CL 1.79(2) . ?
O11D C12D 1.385(6) . ?
O11D C10D 1.431(6) . ?
O11C C12C 1.401(6) . ?
O11C C10C 1.459(7) . ?
O11E C12E 1.379(6) . ?
O11E C10E 1.442(6) . ?
O11F C12F 1.404(6) . ?
O11F C10F 1.418(6) . ?
O11A C10A 1.433(7) . ?
O11A C12A 1.432(7) . ?
O1ET C2ET 1.452(10) . ?
O1ET H1ET 0.8200 . ?
C13D C12D 1.397(7) . ?
C13D C14D 1.417(7) . ?
C13D C18C 1.504(7) . ?
C12E C13E 1.364(8) . ?
C12E C17E 1.401(8) . ?
C12D C17D 1.388(7) . ?
C12C C13C 1.376(7) . ?
C12C C17C 1.382(7) . ?
N4 C2 1.458(8) . ?
N4 C4 1.468(7) . ?
N4 C6 1.531(7) . ?
C13C C14C 1.358(7) . ?
C13C C18B 1.494(7) . ?
N3 C3 1.489(7) . ?
N3 C9 1.490(7) . ?
N3 H3N 0.9100 . ?
O11B C12B 1.379(7) . ?
O11B C10B 1.434(9) . ?
N2 C8 1.475(8) . ?
N2 C5 1.479(7) . ?
N2 H2N 0.9100 . ?
C14D C15D 1.387(7) . ?
C14D H14D 0.9300 . ?
C17D C16D 1.395(7) . ?
C17D C18D 1.519(7) . ?
C17C C16C 1.389(7) . ?
C17C C18C 1.505(7) . ?
C12F C13F 1.348(8) . ?
C12F C17F 1.415(9) . ?
C16C C15C 1.366(8) . ?
C16C H16C 0.9300 . ?
C15C C14C 1.372(8) . ?
C15C C19C 1.525(9) . ?
C10D H10A 0.9600 . ?
C10D H10B 0.9600 . ?
C10D H10C 0.9600 . ?
N1 C7 1.473(7) . ?
N1 C1 1.491(7) . ?
N1 H1N 0.9100 . ?
C17F C16F 1.405(8) . ?
C17F C18F 1.496(9) . ?
C18C H18A 0.9700 . ?
C18C H18B 0.9700 . ?
C15D C16D 1.376(8) . ?
C15D C19D 1.516(8) . ?
C18B C17B 1.507(8) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C16A C15A 1.383(10) . ?
C16A C17A 1.398(9) . ?
C16A H16A 0.9300 . ?
C14C H14C 0.9300 . ?
C9 C10E 1.489(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C17E C16E 1.408(8) . ?
C17E C18E 1.535(9) . ?
C12A C13A 1.365(9) . ?
C12A C17A 1.390(9) . ?
C12B C17B 1.382(8) . ?
C12B C13B 1.402(8) . ?
C14E C15E 1.399(9) . ?
C14E C13E 1.404(8) . ?
C14E H14E 0.9300 . ?
C16B C15B 1.373(8) . ?
C16B C17B 1.372(8) . ?
C16B H16B 0.9300 . ?
C13A C14A 1.407(8) . ?
C13A C18F 1.481(9) . ?
C13B C14B 1.403(9) . ?
C13B C18A 1.487(8) . ?
C13E C18D 1.479(8) . ?
C15F C14F 1.344(9) . ?
C15F C16F 1.384(9) . ?
C15F C19F 1.520(10) . ?
C13F C14F 1.388(8) . ?
C13F C18E 1.544(9) . ?
C18E H18E 0.9700 . ?
C18E H18F 0.9700 . ?
C18D H18G 0.9700 . ?
C18D H18H 0.9700 . ?
C16E C15E 1.337(9) . ?
C16E H16E 0.9300 . ?
C17A C18A 1.506(9) . ?
C1 C2 1.480(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C10F H10D 0.9600 . ?
C10F H10E 0.9600 . ?
C10F H10F 0.9600 . ?
C10E H10G 0.9700 . ?
C10E H10H 0.9700 . ?
C15E C19E 1.514(9) . ?
C19F C22F 1.379(14) . ?
C19F C21F 1.414(13) . ?
C19F C20F 1.467(19) . ?
C16D H16D 0.9300 . ?
C10C C8 1.434(8) . ?
C10C H10I 0.9700 . ?
C10C H10J 0.9700 . ?
C19D C20D 1.468(11) . ?
C19D C22D 1.509(10) . ?
C19D C21D 1.528(11) . ?
C19E C20E 1.416(12) . ?
C19E C22E 1.510(11) . ?
C19E C21E 1.600(14) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C15A C14A 1.377(9) . ?
C15A C19A 1.525(10) . ?
C7 C10A 1.515(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C15B C14B 1.382(9) . ?
C15B C19B 1.523(10) . ?
C19A C22A 1.460(12) . ?
C19A C20A 1.454(13) . ?
C19A C21A 1.515(14) . ?
C18F H18I 0.9700 . ?
C18F H18J 0.9700 . ?
C3 C4 1.506(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C5 C6 1.492(8) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C14F H14F 0.9300 . ?
C10A H10K 0.9700 . ?
C10A H10L 0.9700 . ?
C16F H16F 0.9300 . ?
C19C C22C 1.443(11) . ?
C19C C20C 1.496(12) . ?
C19C C21C 1.559(14) . ?
C19B C20B 1.308(14) . ?
C19B C21B 1.397(13) . ?
C19B C22B 1.552(19) . ?
C14B H14B 0.9300 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C14A H14A 0.9300 . ?
C10B H10M 0.9600 . ?
C10B H10N 0.9600 . ?
C10B H10O 0.9600 . ?
C21D H21A 0.9600 . ?
C21D H21B 0.9600 . ?
C21D H21C 0.9600 . ?
C2ET C3ET 1.254(13) . ?
C2ET H2E1 0.9700 . ?
C2ET H2E2 0.9700 . ?
C20C H20A 0.9601 . ?
C20C H20B 0.9601 . ?
C20C H20C 0.9601 . ?
C18A H18K 0.9700 . ?
C18A H18L 0.9700 . ?
C20D H20D 0.9600 . ?
C20D H20E 0.9600 . ?
C20D H20F 0.9600 . ?
C22C H22A 0.9604 . ?
C22C H22B 0.9605 . ?
C22C H22C 0.9605 . ?
C22E H22D 0.9600 . ?
C22E H22E 0.9600 . ?
C22E H22F 0.9600 . ?
C20E H20G 0.9763 . ?
C20E H20H 0.9754 . ?
C20E H20I 0.9753 . ?
C20A H20J 0.9604 . ?
C20A H20K 0.9604 . ?
C20A H20L 0.9604 . ?
C20F H20M 0.9635 . ?
C20F H20N 0.9633 . ?
C20F H20O 0.9632 . ?
C21B H21D 0.9654 . ?
C21B H21E 0.9655 . ?
C21B H21F 0.9659 . ?
C20B H20P 1.0240 . ?
C20B H20Q 1.0243 . ?
C20B H20R 1.0248 . ?
C21F H21G 0.9601 . ?
C21F H21H 0.9601 . ?
C21F H21I 0.9601 . ?
C22D H22G 0.9600 . ?
C22D H22H 0.9600 . ?
C22D H22I 0.9600 . ?
C21A H21J 0.9602 . ?
C21A H21K 0.9602 . ?
C21A H21L 0.9602 . ?
C22F H22J 0.9730 . ?
C22F H22K 0.9736 . ?
C22F H22L 0.9721 . ?
C22B H22M 1.0098 . ?
C22B H22N 1.0046 . ?
C22B H22O 1.0106 . ?
C21E H21M 0.9600 . ?
C21E H21N 0.9600 . ?
C21E H21O 0.9600 . ?
C22A H22P 0.9603 . ?
C22A H22Q 0.9603 . ?
C22A H22R 0.9603 . ?
C3ET H3E1 0.9601 . ?
C3ET H3E2 0.9601 . ?
C3ET H3E3 0.9601 . ?
C21C H21P 0.9603 . ?
C21C H21Q 0.9603 . ?
C21C H21R 0.9603 . ?
O5W H1W5 0.98(2) . ?
O2W H1W2 0.96(4) . ?
O2W H2W2 0.98(3) . ?
O3W H1W3 0.96(3) . ?
O3W H2W3 0.97(3) . ?
O4W H1W4 1.16(19) . ?
