#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100261.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_7100261
loop_
_publ_author_name
'Mike Ward'
'Stephen P. Argent'
'J. Jeffery'
'T. Riis-Johannessen'
_publ_section_title
;
Diastereoselective formation and optical activity of
an M4L6 cage complex
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509239f
_journal_year                    2005
_chemical_formula_sum            'C239 H262 B8 Cl22 F32 N36 O0 Zn4'
_chemical_formula_weight         5374.71
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 134.9860(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   32.3394(5)
_cell_length_b                   22.8698(4)
_cell_length_c                   22.8658(6)
_cell_measurement_temperature    100(2)
_cell_volume                     11961.1(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.492
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               7100261
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -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
Zn1 Zn 0.15230(4) 0.65225(4) 0.00008(6) 0.0362(2) Uani 1 1 d . . .
Zn2 Zn 0.15227(4) 0.34756(4) 0.30454(6) 0.0369(2) Uani 1 1 d . . .
C101 C 0.2088(4) 0.6437(5) -0.1834(6) 0.056(2) Uani 1 1 d . . .
H101 H 0.250(5) 0.648(5) -0.131(7) 0.067 Uiso 1 1 calc . . .
C102 C 0.1937(4) 0.5917(5) -0.2400(6) 0.057(2) Uani 1 1 d . . .
C103 C 0.1745(4) 0.5342(5) -0.2322(7) 0.066(3) Uani 1 1 d . . .
H105 H 0.1517 0.5418 -0.2206 0.099 Uiso 1 1 calc R . .
H106 H 0.2084 0.5116 -0.1880 0.099 Uiso 1 1 calc R . .
H107 H 0.1514 0.5128 -0.2831 0.099 Uiso 1 1 calc R . .
C104 C 0.2450(5) 0.5808(6) -0.2309(8) 0.073(3) Uani 1 1 d . . .
H102 H 0.2358 0.5485 -0.2653 0.110 Uiso 1 1 calc R . .
H103 H 0.2796 0.5719 -0.1743 0.110 Uiso 1 1 calc R . .
H104 H 0.2516 0.6151 -0.2475 0.110 Uiso 1 1 calc R . .
C105 C 0.1865(5) 0.6837(5) -0.2551(7) 0.064(3) Uani 1 1 d . . .
H31A H 0.2163 0.6948 -0.2534 0.077 Uiso 1 1 calc R . .
H32B H 0.1646 0.7174 -0.2636 0.077 Uiso 1 1 calc R . .
C106 C 0.1478(4) 0.6312(5) -0.3136(7) 0.063(3) Uani 1 1 d . . .
H120 H 0.143(5) 0.627(6) -0.361(8) 0.075 Uiso 1 1 calc . . .
C107 C 0.0897(4) 0.6310(5) -0.3353(6) 0.057(2) Uani 1 1 d . . .
H118 H 0.0634 0.6609 -0.3762 0.069 Uiso 1 1 calc R . .
H119 H 0.0704 0.5934 -0.3585 0.069 Uiso 1 1 calc R . .
N111 N 0.1353(2) 0.6561(3) -0.1079(4) 0.0388(14) Uani 1 1 d . . .
C112 C 0.0782(3) 0.6547(4) -0.1828(5) 0.0398(17) Uani 1 1 d . . .
C113 C 0.0629(3) 0.6465(4) -0.2549(5) 0.047(2) Uani 1 1 d . . .
H9 H 0.0236 0.6435 -0.3041 0.056 Uiso 1 1 calc R . .
C114 C 0.1038(4) 0.6428(4) -0.2562(6) 0.049(2) Uani 1 1 d . . .
C115 C 0.1641(3) 0.6476(4) -0.1797(5) 0.0434(18) Uani 1 1 d . . .
C116 C 0.1767(3) 0.6522(4) -0.1097(5) 0.0425(18) Uani 1 1 d . . .
H10 H 0.2158 0.6527 -0.0596 0.051 Uiso 1 1 calc R . .
N121 N 0.0537(2) 0.6566(3) -0.1045(4) 0.0362(13) Uani 1 1 d . . .
C122 C 0.0362(3) 0.6599(4) -0.1770(5) 0.0360(16) Uani 1 1 d . . .
C123 C -0.0251(3) 0.6699(4) -0.2415(6) 0.047(2) Uani 1 1 d . . .
H109 H -0.0482 0.6733 -0.2979 0.057 Uiso 1 1 calc R . .
C124 C -0.0424(4) 0.6734(4) -0.2019(6) 0.052(2) Uani 1 1 d . . .
H13 H -0.0803 0.6807 -0.2268 0.062 Uiso 1 1 calc R . .
N125 N 0.0055(3) 0.6642(3) -0.1188(4) 0.0396(15) Uani 1 1 d . . .
C126 C 0.0066(3) 0.6614(3) -0.0553(5) 0.0413(17) Uani 1 1 d . . .
H34A H 0.0421 0.6417 -0.0078 0.050 Uiso 1 1 calc R . .
H35B H -0.0261 0.6377 -0.0750 0.050 Uiso 1 1 calc R . .
C131 C 0.0036(3) 0.7198(3) -0.0275(6) 0.0421(17) Uani 1 1 d . . .
C132 C 0.0046(4) 0.7729(4) -0.0567(6) 0.051(2) Uani 1 1 d . . .
H45 H 0.0079 0.7735 -0.0939 0.061 Uiso 1 1 calc R . .
C133 C 0.0007(5) 0.8240(4) -0.0297(8) 0.065(2) Uani 1 1 d . . .
H100 H -0.0012 0.8593 -0.0516 0.078 Uiso 1 1 calc R . .
C201 C 0.3924(4) 0.7092(5) 0.2483(6) 0.052(2) Uani 1 1 d . . .
H23 H 0.381(5) 0.750(5) 0.233(7) 0.063 Uiso 1 1 calc . . .
C202 C 0.4338(4) 0.6926(5) 0.3419(6) 0.055(2) Uani 1 1 d . . .
C203 C 0.4068(5) 0.6751(5) 0.3722(7) 0.063(3) Uani 1 1 d . . .
H61A H 0.3724 0.6522 0.3307 0.094 Uiso 1 1 calc R . .
H62B H 0.3964 0.7096 0.3834 0.094 Uiso 1 1 calc R . .
H63C H 0.4343 0.6525 0.4220 0.094 Uiso 1 1 calc R . .
C204 C 0.4766(5) 0.7437(6) 0.3958(7) 0.076(4) Uani 1 1 d . . .
H91A H 0.4551 0.7776 0.3865 0.114 Uiso 1 1 calc R . .
H92B H 0.4974 0.7524 0.3812 0.114 Uiso 1 1 calc R . .
H93C H 0.5039 0.7328 0.4530 0.114 Uiso 1 1 calc R . .
C205 C 0.4430(5) 0.6859(6) 0.2586(8) 0.073(3) Uani 1 1 d . . .
H54A H 0.4298 0.6638 0.2117 0.087 Uiso 1 1 calc R . .
H55B H 0.4717 0.7152 0.2765 0.087 Uiso 1 1 calc R . .
C206 C 0.4606(4) 0.6480(6) 0.3290(6) 0.067(3) Uani 1 1 d . . .
H20 H 0.503(6) 0.643(6) 0.376(8) 0.081 Uiso 1 1 calc . . .
C207 C 0.4250(4) 0.5902(5) 0.2934(6) 0.060(3) Uani 1 1 d . . .
H27A H 0.4395 0.5644 0.2773 0.072 Uiso 1 1 calc R . .
H28B H 0.4293 0.5706 0.3350 0.072 Uiso 1 1 calc R . .
N211 N 0.2435(3) 0.6349(3) 0.0876(4) 0.0399(15) Uani 1 1 d . . .
C212 C 0.2593(3) 0.5786(4) 0.1044(5) 0.0378(17) Uani 1 1 d . . .
C213 C 0.3174(3) 0.5609(4) 0.1713(6) 0.048(2) Uani 1 1 d . . .
H5 H 0.3270 0.5215 0.1844 0.058 Uiso 1 1 calc R . .
C214 C 0.3607(4) 0.6046(4) 0.2181(6) 0.050(2) Uani 1 1 d . . .
C215 C 0.3441(3) 0.6635(4) 0.1963(5) 0.047(2) Uani 1 1 d . . .
C216 C 0.2862(3) 0.6766(4) 0.1346(5) 0.0418(18) Uani 1 1 d . . .
H17 H 0.2751 0.7157 0.1238 0.050 Uiso 1 1 calc R . .
N221 N 0.1575(3) 0.5544(3) 0.0003(4) 0.0375(15) Uani 1 1 d . . .
C222 C 0.2130(3) 0.5353(4) 0.0528(5) 0.0381(17) Uani 1 1 d . . .
C223 C 0.2158(4) 0.4751(4) 0.0455(6) 0.049(2) Uani 1 1 d . . .
H94 H 0.2492 0.4523 0.0750 0.059 Uiso 1 1 calc R . .
C224 C 0.1599(4) 0.4571(4) -0.0132(6) 0.053(2) Uani 1 1 d . . .
H6 H 0.1475 0.4190 -0.0323 0.063 Uiso 1 1 calc R . .
N225 N 0.1241(3) 0.5049(3) -0.0403(4) 0.0378(14) Uani 1 1 d . . .
C226 C 0.0610(3) 0.5065(4) -0.1009(5) 0.0404(17) Uani 1 1 d . . .
H36A H 0.0493 0.5426 -0.0936 0.049 Uiso 1 1 calc R . .
H37B H 0.0477 0.4744 -0.0899 0.049 Uiso 1 1 calc R . .
C231 C 0.0305(3) 0.5028(4) -0.1895(5) 0.0440(18) Uani 1 1 d . . .
C232 C 0.0604(4) 0.5043(5) -0.2128(6) 0.052(2) Uani 1 1 d . . .
H33 H 0.1009 0.5069 -0.1727 0.063 Uiso 1 1 calc R . .
C233 C 0.0300(4) 0.5022(6) -0.2942(6) 0.067(3) Uani 1 1 d . . .
H59 H 0.0501 0.5029 -0.3094 0.081 Uiso 1 1 calc R . .
C301 C 0.1448(4) 0.8919(4) -0.0642(7) 0.057(2) Uani 1 1 d . . .
H73 H 0.149(5) 0.881(5) -0.101(8) 0.068 Uiso 1 1 calc . . .
C302 C 0.0925(4) 0.9335(4) -0.1000(7) 0.058(2) Uani 1 1 d . . .
C303 C 0.0812(5) 0.9752(5) -0.1634(8) 0.076(3) Uani 1 1 d . . .
H85A H 0.1135 1.0018 -0.1350 0.114 Uiso 1 1 calc R . .
H86B H 0.0459 0.9969 -0.1917 0.114 Uiso 1 1 calc R . .
H87C H 0.0772 0.9528 -0.2027 0.114 Uiso 1 1 calc R . .
C304 C 0.0348(4) 0.9065(5) -0.1407(6) 0.059(2) Uani 1 1 d . . .
H77A H 0.0417 0.8711 -0.1125 0.088 Uiso 1 1 calc R . .
H78B H 0.0127 0.8979 -0.1975 0.088 Uiso 1 1 calc R . .
H79C H 0.0133 0.9335 -0.1382 0.088 Uiso 1 1 calc R . .
C305 C 0.1846(5) 0.9419(5) -0.0013(8) 0.064(3) Uani 1 1 d . . .
H64A H 0.1959 0.9702 -0.0195 0.077 Uiso 1 1 calc R . .
H65B H 0.2181 0.9285 0.0545 0.077 Uiso 1 1 calc R . .
C306 C 0.1312(5) 0.9611(4) -0.0163(8) 0.062(3) Uani 1 1 d . . .
H58 H 0.126(5) 1.003(6) -0.016(7) 0.074 Uiso 1 1 calc . . .
C307 C 0.1324(5) 0.9254(4) 0.0428(7) 0.061(2) Uani 1 1 d . . .
H83A H 0.1635 0.9398 0.0989 0.073 Uiso 1 1 calc R . .
H84B H 0.0956 0.9300 0.0265 0.073 Uiso 1 1 calc R . .
N311 N 0.1564(3) 0.7436(3) 0.0206(4) 0.0383(14) Uani 1 1 d . . .
C312 C 0.1551(3) 0.7599(4) 0.0775(5) 0.0384(17) Uani 1 1 d . . .
C313 C 0.1469(4) 0.8185(4) 0.0845(6) 0.0447(19) Uani 1 1 d . . .
H2 H 0.1443 0.8288 0.1212 0.054 Uiso 1 1 calc R . .
C314 C 0.1428(4) 0.8602(4) 0.0391(6) 0.049(2) Uani 1 1 d . . .
C315 C 0.1480(3) 0.8439(4) -0.0162(6) 0.0457(19) Uani 1 1 d . . .
C316 C 0.1521(3) 0.7858(4) -0.0254(5) 0.0419(18) Uani 1 1 d . . .
H14 H 0.1519 0.7746 -0.0647 0.050 Uiso 1 1 calc R . .
N321 N 0.1566(2) 0.6569(3) 0.1034(4) 0.0361(13) Uani 1 1 d . . .
C322 C 0.1589(3) 0.7127(4) 0.1233(5) 0.0401(18) Uani 1 1 d . . .
C323 C 0.1700(4) 0.7156(5) 0.1954(6) 0.049(2) Uani 1 1 d . . .
H75 H 0.1742 0.7489 0.2225 0.059 Uiso 1 1 calc R . .
C324 C 0.1731(3) 0.6594(5) 0.2156(5) 0.049(2) Uani 1 1 d . . .
H4 H 0.1800 0.6465 0.2604 0.058 Uiso 1 1 calc R . .
N325 N 0.1647(3) 0.6242(3) 0.1595(4) 0.0392(15) Uani 1 1 d . . .
C326 C 0.1620(3) 0.5611(4) 0.1554(5) 0.0402(18) Uani 1 1 d . . .
H21A H 0.1425 0.5494 0.1001 0.048 Uiso 1 1 calc R . .
H22B H 0.1380 0.5480 0.1638 0.048 Uiso 1 1 calc R . .
C331 C 0.2197(3) 0.5301(4) 0.2162(5) 0.0403(18) Uani 1 1 d . . .
C332 C 0.2720(4) 0.5610(4) 0.2679(6) 0.051(2) Uani 1 1 d . . .
H69 H 0.2722 0.6016 0.2664 0.061 Uiso 1 1 calc R . .
C333 C 0.3235(4) 0.5298(5) 0.3214(6) 0.061(3) Uani 1 1 d . . .
H44 H 0.3588 0.5500 0.3556 0.073 Uiso 1 1 calc R . .
C334 C 0.3243(4) 0.4703(5) 0.3258(7) 0.062(3) Uani 1 1 d . . .
H49 H 0.3598 0.4505 0.3614 0.074 Uiso 1 1 calc R . .
C335 C 0.2726(3) 0.4391(4) 0.2777(6) 0.049(2) Uani 1 1 d . . .
H26 H 0.2729 0.3986 0.2818 0.058 Uiso 1 1 calc R . .
C336 C 0.2196(3) 0.4700(4) 0.2226(5) 0.0415(18) Uani 1 1 d . . .
N341 N 0.1567(2) 0.3427(3) 0.2109(4) 0.0364(13) Uani 1 1 d . . .
C342 C 0.1602(3) 0.2862(4) 0.1961(5) 0.0404(17) Uani 1 1 d . . .
C343 C 0.1700(4) 0.2839(4) 0.1456(6) 0.0464(19) Uani 1 1 d . . .
H111 H 0.1734 0.2505 0.1262 0.056 Uiso 1 1 calc R . .
C344 C 0.1733(3) 0.3402(4) 0.1305(6) 0.047(2) Uani 1 1 d . . .
H11 H 0.1803 0.3527 0.0994 0.057 Uiso 1 1 calc R . .
N345 N 0.1645(3) 0.3752(3) 0.1701(4) 0.0394(15) Uani 1 1 d . . .
C346 C 0.1616(3) 0.4385(4) 0.1681(5) 0.0395(18) Uani 1 1 d . . .
H24A H 0.1420 0.4505 0.1842 0.047 Uiso 1 1 calc R . .
H25B H 0.1375 0.4512 0.1115 0.047 Uiso 1 1 calc R . .
N351 N 0.1557(3) 0.2566(3) 0.2904(4) 0.0400(15) Uani 1 1 d . . .
C352 C 0.1547(3) 0.2396(4) 0.2338(5) 0.0406(18) Uani 1 1 d . . .
C353 C 0.1475(4) 0.1815(4) 0.2103(6) 0.049(2) Uani 1 1 d . . .
H1 H 0.1464 0.1716 0.1697 0.058 Uiso 1 1 calc R . .
C354 C 0.1420(4) 0.1391(4) 0.2457(7) 0.052(2) Uani 1 1 d . . .
C355 C 0.1482(4) 0.1557(5) 0.3127(6) 0.048(2) Uani 1 1 d . . .
C356 C 0.1516(4) 0.2140(4) 0.3275(6) 0.0435(18) Uani 1 1 d . . .
H15 H 0.1510 0.2256 0.3660 0.052 Uiso 1 1 calc R . .
C361 C 0.1447(4) 0.1082(4) 0.3540(7) 0.056(2) Uani 1 1 d . . .
H18 H 0.149(5) 0.120(5) 0.399(8) 0.067 Uiso 1 1 calc . . .
C362 C 0.0917(4) 0.0656(4) 0.2845(7) 0.056(2) Uani 1 1 d . . .
C363 C 0.0344(5) 0.0932(6) 0.2094(7) 0.071(3) Uani 1 1 d . . .
H70A H 0.0420 0.1281 0.1949 0.106 Uiso 1 1 calc R . .
H71B H 0.0123 0.1029 0.2215 0.106 Uiso 1 1 calc R . .
H72C H 0.0126 0.0662 0.1640 0.106 Uiso 1 1 calc R . .
C364 C 0.0810(5) 0.0234(5) 0.3268(8) 0.074(3) Uani 1 1 d . . .
H80A H 0.0584 0.0433 0.3335 0.111 Uiso 1 1 calc R . .
H81B H 0.1179 0.0118 0.3800 0.111 Uiso 1 1 calc R . .
H82C H 0.0601 -0.0105 0.2928 0.111 Uiso 1 1 calc R . .
C365 C 0.1847(5) 0.0581(6) 0.3713(8) 0.074(3) Uani 1 1 d . . .
H39A H 0.1956 0.0298 0.4118 0.089 Uiso 1 1 calc R . .
H40B H 0.2186 0.0714 0.3834 0.089 Uiso 1 1 calc R . .
C366 C 0.1322(5) 0.0386(5) 0.2794(8) 0.067(3) Uani 1 1 d . . .
H76 H 0.128(5) -0.004(7) 0.270(8) 0.081 Uiso 1 1 calc . . .
C367 C 0.1309(5) 0.0749(4) 0.2209(7) 0.062(2) Uani 1 1 d . . .
H97C H 0.1606 0.0606 0.2240 0.074 Uiso 1 1 calc R . .
H98D H 0.0931 0.0706 0.1643 0.074 Uiso 1 1 calc R . .
C401 C 0.2095(4) 0.3548(5) 0.6007(6) 0.054(2) Uani 1 1 d . . .
H53 H 0.251(5) 0.350(5) 0.630(7) 0.065 Uiso 1 1 calc . . .
C402 C 0.1925(4) 0.4078(5) 0.6259(6) 0.058(2) Uani 1 1 d . . .
C403 C 0.1744(4) 0.4645(5) 0.5806(6) 0.063(3) Uani 1 1 d . . .
H66A H 0.1484 0.4569 0.5225 0.095 Uiso 1 1 calc R . .
H67B H 0.2084 0.4848 0.6006 0.095 Uiso 1 1 calc R . .
H68C H 0.1548 0.4881 0.5896 0.095 Uiso 1 1 calc R . .
C404 C 0.2443(5) 0.4178(6) 0.7206(7) 0.070(3) Uani 1 1 d . . .
H88A H 0.2782 0.4298 0.7328 0.105 Uiso 1 1 calc R . .
H89B H 0.2527 0.3821 0.7493 0.105 Uiso 1 1 calc R . .
H90C H 0.2341 0.4476 0.7380 0.105 Uiso 1 1 calc R . .
C405 C 0.1849(5) 0.3138(6) 0.6276(7) 0.070(3) Uani 1 1 d . . .
H47A H 0.1618 0.2807 0.5912 0.084 Uiso 1 1 calc R . .
H48B H 0.2138 0.3022 0.6853 0.084 Uiso 1 1 calc R . .
C406 C 0.1479(5) 0.3699(6) 0.6079(7) 0.069(3) Uani 1 1 d . . .
H43 H 0.143(6) 0.375(6) 0.645(9) 0.083 Uiso 1 1 calc . . .
C407 C 0.0898(5) 0.3685(6) 0.5146(7) 0.064(3) Uani 1 1 d . . .
H95A H 0.0646 0.3377 0.5043 0.077 Uiso 1 1 calc R . .
H96B H 0.0695 0.4055 0.4984 0.077 Uiso 1 1 calc R . .
N411 N 0.1354(3) 0.3437(3) 0.3784(4) 0.0392(14) Uani 1 1 d . . .
C412 C 0.0780(3) 0.3452(3) 0.3380(5) 0.0346(15) Uani 1 1 d . . .
C413 C 0.0619(3) 0.3536(4) 0.3793(5) 0.0439(18) Uani 1 1 d . . .
H8 H 0.0225 0.3568 0.3496 0.053 Uiso 1 1 calc R . .
C414 C 0.1040(4) 0.3573(4) 0.4646(6) 0.047(2) Uani 1 1 d . . .
C415 C 0.1646(4) 0.3520(5) 0.5093(6) 0.0478(19) Uani 1 1 d . . .
C416 C 0.1768(3) 0.3478(4) 0.4627(5) 0.0448(19) Uani 1 1 d . . .
H99 H 0.2158 0.3478 0.4904 0.054 Uiso 1 1 calc R . .
N421 N 0.0545(3) 0.3435(3) 0.2119(4) 0.0404(15) Uani 1 1 d . . .
C422 C 0.0356(3) 0.3395(3) 0.2493(5) 0.0390(17) Uani 1 1 d . . .
C423 C -0.0254(3) 0.3300(4) 0.1900(6) 0.046(2) Uani 1 1 d . . .
H46 H -0.0488 0.3274 0.1996 0.055 Uiso 1 1 calc R . .
C424 C -0.0424(4) 0.3255(4) 0.1173(6) 0.049(2) Uani 1 1 d . . .
H12 H -0.0801 0.3172 0.0669 0.059 Uiso 1 1 calc R . .
N425 N 0.0052(3) 0.3352(3) 0.1294(4) 0.0398(15) Uani 1 1 d . . .
C426 C 0.0062(4) 0.3378(4) 0.0669(5) 0.0430(18) Uani 1 1 d . . .
H56A H 0.0417 0.3576 0.0903 0.052 Uiso 1 1 calc R . .
H57B H -0.0265 0.3615 0.0211 0.052 Uiso 1 1 calc R . .
C431 C 0.0033(3) 0.2798(4) 0.0333(5) 0.0416(17) Uani 1 1 d . . .
C432 C 0.0046(4) 0.2273(4) 0.0650(6) 0.054(2) Uani 1 1 d . . .
H60 H 0.0075 0.2267 0.1084 0.065 Uiso 1 1 calc R . .
C433 C 0.0016(5) 0.1767(4) 0.0311(6) 0.062(3) Uani 1 1 d . . .
H108 H 0.0019 0.1412 0.0512 0.074 Uiso 1 1 calc R . .
C501 C 0.3922(4) 0.2913(5) 0.5367(6) 0.056(2) Uani 1 1 d . . .
H110 H 0.381(5) 0.250(6) 0.530(7) 0.067 Uiso 1 1 calc . . .
C502 C 0.4341(4) 0.3069(5) 0.5258(7) 0.061(3) Uani 1 1 d . . .
C503 C 0.4052(5) 0.3240(5) 0.4391(8) 0.065(3) Uani 1 1 d . . .
H112 H 0.3728 0.3495 0.4142 0.098 Uiso 1 1 calc R . .
H113 H 0.3914 0.2894 0.4059 0.098 Uiso 1 1 calc R . .
H114 H 0.4331 0.3436 0.4426 0.098 Uiso 1 1 calc R . .
C504 C 0.4768(5) 0.2540(6) 0.5584(8) 0.075(3) Uani 1 1 d . . .
H115 H 0.4552 0.2212 0.5221 0.113 Uiso 1 1 calc R . .
H116 H 0.4951 0.2437 0.6130 0.113 Uiso 1 1 calc R . .
H117 H 0.5063 0.2649 0.5600 0.113 Uiso 1 1 calc R . .
C505 C 0.4435(4) 0.3132(6) 0.6272(7) 0.068(3) Uani 1 1 d . . .
H50A H 0.4312 0.3347 0.6493 0.081 Uiso 1 1 calc R . .
H51B H 0.4718 0.2832 0.6654 0.081 Uiso 1 1 calc R . .
C506 C 0.4614(4) 0.3522(6) 0.5928(7) 0.066(3) Uani 1 1 d . . .
H19 H 0.504(6) 0.357(6) 0.630(8) 0.080 Uiso 1 1 calc . . .
C507 C 0.4255(4) 0.4091(5) 0.5568(7) 0.062(3) Uani 1 1 d . . .
H29A H 0.4406 0.4355 0.6015 0.075 Uiso 1 1 calc R . .
H30B H 0.4291 0.4282 0.5227 0.075 Uiso 1 1 calc R . .
N511 N 0.2433(3) 0.3646(3) 0.3994(5) 0.0415(16) Uani 1 1 d . . .
C512 C 0.2610(3) 0.4211(4) 0.4162(5) 0.0375(17) Uani 1 1 d . . .
C513 C 0.3186(4) 0.4385(4) 0.4656(6) 0.046(2) Uani 1 1 d . . .
H7 H 0.3281 0.4779 0.4720 0.055 Uiso 1 1 calc R . .
C514 C 0.3616(3) 0.3958(4) 0.5052(6) 0.048(2) Uani 1 1 d . . .
C515 C 0.3442(4) 0.3351(4) 0.4922(6) 0.047(2) Uani 1 1 d . . .
C516 C 0.2863(3) 0.3230(4) 0.4385(5) 0.0419(18) Uani 1 1 d . . .
H16 H 0.2750 0.2840 0.4275 0.050 Uiso 1 1 calc R . .
N521 N 0.1577(3) 0.4459(3) 0.3149(4) 0.0354(14) Uani 1 1 d . . .
C522 C 0.2131(3) 0.4640(3) 0.3731(5) 0.0389(17) Uani 1 1 d . . .
C523 C 0.2155(4) 0.5253(4) 0.3843(6) 0.0454(19) Uani 1 1 d . . .
H52 H 0.2486 0.5487 0.4202 0.054 Uiso 1 1 calc R . .
C524 C 0.1590(4) 0.5423(4) 0.3315(7) 0.053(2) Uani 1 1 d . . .
H3 H 0.1460 0.5802 0.3251 0.063 Uiso 1 1 calc R . .
N525 N 0.1243(3) 0.4943(3) 0.2891(4) 0.0367(14) Uani 1 1 d . . .
C526 C 0.0614(3) 0.4932(4) 0.2228(5) 0.0408(18) Uani 1 1 d . . .
H41A H 0.0494 0.4575 0.1914 0.049 Uiso 1 1 calc R . .
H42B H 0.0485 0.5258 0.1860 0.049 Uiso 1 1 calc R . .
C531 C 0.0311(3) 0.4967(4) 0.2503(5) 0.0420(18) Uani 1 1 d . . .
C532 C 0.0610(4) 0.4947(4) 0.3334(6) 0.050(2) Uani 1 1 d . . .
H38 H 0.1014 0.4905 0.3744 0.060 Uiso 1 1 calc R . .
C533 C 0.0300(4) 0.4989(6) 0.3543(7) 0.065(3) Uani 1 1 d . . .
H74 H 0.0500 0.4996 0.4097 0.078 Uiso 1 1 calc R . .
B1 B 0.0000 1.0005(8) 0.0000 0.067(5) Uani 1 2 d S . .
F1A F -0.0341(6) 1.0352(4) -0.0020(9) 0.149(4) Uani 1 1 d . . .
F1B F 0.0341(6) 0.9634(5) 0.0654(8) 0.150(4) Uani 1 1 d . . .
B2 B 1.0000 0.5000(9) 0.5000 0.063(4) Uani 1 2 d S . .
F2A F 0.9684(5) 0.5323(7) 0.5047(7) 0.142(4) Uani 1 1 d . . .
F2B F 1.0315(5) 0.4658(8) 0.5663(6) 0.157(5) Uani 1 1 d . . .
B3 B 0.5000 0.0013(6) 1.0000 0.033(2) Uani 1 2 d S . .
F3A F 0.46541(19) 0.0351(2) 0.9308(3) 0.0465(11) Uani 1 1 d . . .
F3B F 0.46498(19) -0.0349(2) 0.9999(3) 0.0458(11) Uani 1 1 d . . .
B4 B 0.0000 0.9985(10) 0.5000 0.071(5) Uani 1 2 d S . .
F4A F -0.0361(4) 1.0311(6) 0.4979(8) 0.147(5) Uani 1 1 d . . .
F4B F 0.0363(4) 0.9688(5) 0.5707(7) 0.137(4) Uani 1 1 d . . .
B5A B 0.2182(8) 0.7011(9) 0.4160(12) 0.150 Uiso 0.50 1 d PD A 1
F5A F 0.2523(9) 0.6503(8) 0.4531(13) 0.166(10) Uiso 0.50 1 d PD A 1
F5B F 0.1608(7) 0.6825(9) 0.3551(11) 0.137(8) Uiso 0.50 1 d PD A 1
F5C F 0.2309(6) 0.7345(6) 0.4775(8) 0.084(4) Uiso 0.50 1 d PD A 1
F5D F 0.2312(8) 0.7342(8) 0.3798(11) 0.123(7) Uiso 0.50 1 d PD A 1
B5B B 0.2020(7) 0.7000(8) 0.4197(11) 0.071(7) Uiso 0.50 1 d PD B 2
F5E F 0.2446(6) 0.7413(7) 0.4660(10) 0.101(5) Uiso 0.50 1 d PD B 2
F5F F 0.1519(6) 0.7185(8) 0.3987(11) 0.114(6) Uiso 0.50 1 d PD B 2
F5G F 0.2250(9) 0.6491(8) 0.4700(13) 0.170(10) Uiso 0.50 1 d PD B 2
F5H F 0.1843(8) 0.6831(9) 0.3472(10) 0.124(7) Uiso 0.50 1 d PD B 2
B6A B 0.2058(6) 0.3013(7) 0.9915(10) 0.049(5) Uiso 0.50 1 d PD C 1
F6A F 0.2366(6) 0.2516(6) 1.0096(9) 0.085(4) Uiso 0.50 1 d PD C 1
F6B F 0.1582(8) 0.3029(11) 0.9041(9) 0.167(10) Uiso 0.50 1 d PD C 1
F6C F 0.2436(7) 0.3486(7) 1.0219(11) 0.119(6) Uiso 0.50 1 d PD C 1
F6D F 0.1808(7) 0.3034(9) 1.0213(11) 0.119(6) Uiso 0.50 1 d PD C 1
B6B B 0.1971(7) 0.2780(8) 0.9948(11) 0.072(7) Uiso 0.50 1 d PD D 2
F6E F 0.2412(5) 0.2741(8) 0.9983(10) 0.090(5) Uiso 0.50 1 d PD D 2
F6F F 0.2134(9) 0.2474(9) 1.0611(10) 0.138(8) Uiso 0.50 1 d PD D 2
F6G F 0.1848(7) 0.3344(6) 1.0017(11) 0.104(5) Uiso 0.50 1 d PD D 2
F6H F 0.1470(7) 0.2554(10) 0.9202(10) 0.150(9) Uiso 0.50 1 d PD D 2
C1 C 0.1624(11) 0.8309(12) 0.7969(16) 0.149(8) Uiso 1 1 d . . .
H12E H 0.1950 0.8358 0.8562 0.179 Uiso 1 1 calc R . .
H12F H 0.1764 0.8104 0.7765 0.179 Uiso 1 1 calc R . .
Cl1A Cl 0.1364(4) 0.8968(4) 0.7514(5) 0.180(3) Uiso 1 1 d . . .
Cl1B Cl 0.1085(2) 0.7903(2) 0.7762(3) 0.1109(13) Uiso 1 1 d . . .
C2 C 0.1594(16) 0.3703(18) 0.823(2) 0.151(12) Uani 0.50 1 d P . .
H11C H 0.1533 0.3443 0.8503 0.181 Uiso 0.50 1 calc PR . .
H11D H 0.1780 0.4055 0.8564 0.181 Uiso 0.50 1 calc PR . .
Cl2A Cl 0.1018(3) 0.3855(3) 0.7396(6) 0.109(3) Uani 0.50 1 d P . .
Cl2B Cl 0.21006(17) 0.3328(2) 0.8178(3) 0.0559(11) Uani 0.50 1 d P . .
C3 C 0.6653(13) 0.1319(15) 0.5040(19) 0.173(11) Uiso 1 1 d . . .
H12A H 0.6610 0.1576 0.4662 0.208 Uiso 1 1 calc R . .
H12B H 0.6848 0.0966 0.5103 0.208 Uiso 1 1 calc R . .
Cl3A Cl 0.6024(4) 0.1152(4) 0.4647(5) 0.176(3) Uiso 1 1 d . . .
Cl3B Cl 0.70972(19) 0.1669(2) 0.6011(3) 0.1089(12) Uiso 1 1 d . . .
C4 C 0.3643(10) 0.6680(11) 0.0323(16) 0.140(8) Uiso 1 1 d . . .
H12G H 0.3359 0.6988 -0.0022 0.169 Uiso 1 1 calc R . .
H12H H 0.3981 0.6841 0.0861 0.169 Uiso 1 1 calc R . .
Cl4A Cl 0.3845(3) 0.6370(4) -0.0132(5) 0.171(3) Uiso 1 1 d . . .
Cl4B Cl 0.33253(19) 0.6078(2) 0.0424(3) 0.1092(12) Uiso 1 1 d . . .
C5 C 0.3674(11) 0.3354(13) 0.6989(16) 0.156(9) Uiso 1 1 d . . .
H12C H 0.3411 0.3025 0.6774 0.187 Uiso 1 1 calc R . .
H12D H 0.4022 0.3219 0.7133 0.187 Uiso 1 1 calc R . .
Cl5A Cl 0.33258(19) 0.3914(2) 0.6224(3) 0.1081(12) Uiso 1 1 d . . .
Cl5B Cl 0.3856(3) 0.3623(4) 0.7822(5) 0.172(3) Uiso 1 1 d . . .
C6 C 0.1625(12) 0.1652(13) 0.5303(18) 0.156(9) Uiso 1 1 d . . .
H11A H 0.1955 0.1602 0.5371 0.187 Uiso 1 1 calc R . .
H11B H 0.1763 0.1847 0.5791 0.187 Uiso 1 1 calc R . .
Cl6A Cl 0.10809(19) 0.2095(2) 0.4411(3) 0.1060(12) Uiso 1 1 d . . .
Cl6B Cl 0.1367(4) 0.1028(4) 0.5213(5) 0.174(3) Uiso 1 1 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
Zn1 N111 2.119(7) . ?
Zn1 N311 2.124(7) . ?
Zn1 N211 2.125(6) . ?
Zn1 N221 2.243(7) . ?
Zn1 N121 2.261(5) . ?
Zn1 N321 2.270(7) . ?
Zn2 N411 2.114(7) . ?
Zn2 N351 2.120(7) . ?
Zn2 N511 2.121(7) . ?
Zn2 N421 2.241(6) . ?
Zn2 N341 2.248(6) . ?
Zn2 N521 2.255(7) . ?
C101 C115 1.508(10) . ?
C101 C105 1.542(15) . ?
C101 C102 1.561(15) . ?
C102 C103 1.516(16) . ?
C102 C106 1.524(16) . ?
C102 C104 1.541(13) . ?
C105 C106 1.559(16) . ?
C106 C107 1.567(13) . ?
C107 C114 1.546(14) . ?
N111 C112 1.369(9) . ?
N111 C116 1.369(10) . ?
C112 C113 1.358(13) . ?
C112 C122 1.461(11) . ?
C113 C114 1.346(12) . ?
C114 C115 1.432(12) . ?
C115 C116 1.348(13) . ?
N121 C122 1.320(11) . ?
N121 N125 1.361(8) . ?
C122 C123 1.423(10) . ?
C123 C124 1.362(15) . ?
C124 N125 1.375(12) . ?
N125 C126 1.429(12) . ?
C126 C131 1.510(11) . ?
C131 C132 1.395(12) . ?
C131 C131 1.434(18) 2 ?
C132 C133 1.369(13) . ?
C133 C133 1.39(2) 2 ?
C201 C215 1.522(12) . ?
C201 C202 1.570(14) . ?
C201 C205 1.575(16) . ?
C202 C206 1.496(17) . ?
C202 C203 1.504(16) . ?
C202 C204 1.546(14) . ?
C205 C206 1.540(17) . ?
C206 C207 1.550(16) . ?
C207 C214 1.528(13) . ?
N211 C212 1.339(11) . ?
N211 C216 1.368(10) . ?
C212 C213 1.402(11) . ?
C212 C222 1.454(11) . ?
C213 C214 1.410(13) . ?
C214 C215 1.404(14) . ?
C215 C216 1.361(12) . ?
N221 C222 1.345(10) . ?
N221 N225 1.375(9) . ?
C222 C223 1.398(12) . ?
C223 C224 1.343(13) . ?
C224 N225 1.381(12) . ?
N225 C226 1.444(10) . ?
C226 C231 1.503(12) . ?
C231 C232 1.395(12) . ?
C231 C531 1.414(11) 2 ?
C232 C233 1.360(14) . ?
C233 C533 1.374(14) 2 ?
C301 C315 1.504(14) . ?
C301 C305 1.553(16) . ?
C301 C302 1.575(13) . ?
C302 C306 1.497(17) . ?
C302 C304 1.508(14) . ?
C302 C303 1.546(15) . ?
C305 C306 1.566(15) . ?
C306 C307 1.556(16) . ?
C307 C314 1.543(13) . ?
N311 C316 1.361(11) . ?
N311 C312 1.382(12) . ?
C312 C313 1.399(12) . ?
C312 C322 1.446(13) . ?
C313 C314 1.347(14) . ?
C314 C315 1.438(14) . ?
C315 C316 1.368(14) . ?
N321 C322 1.339(12) . ?
N321 N325 1.342(10) . ?
C322 C323 1.419(14) . ?
C323 C324 1.347(15) . ?
C324 N325 1.367(12) . ?
N325 C326 1.446(11) . ?
C326 C331 1.499(11) . ?
C331 C336 1.382(12) . ?
C331 C332 1.390(11) . ?
C332 C333 1.378(13) . ?
C333 C334 1.365(15) . ?
C334 C335 1.384(12) . ?
C335 C336 1.402(11) . ?
C336 C346 1.513(11) . ?
N341 N345 1.350(9) . ?
N341 C342 1.361(11) . ?
C342 C343 1.395(13) . ?
C342 C352 1.459(12) . ?
C343 C344 1.357(14) . ?
C344 N345 1.382(12) . ?
N345 C346 1.449(11) . ?
N351 C352 1.331(12) . ?
N351 C356 1.358(11) . ?
C352 C353 1.391(13) . ?
C353 C354 1.353(14) . ?
C354 C355 1.449(15) . ?
C354 C367 1.524(14) . ?
C355 C356 1.360(14) . ?
C355 C361 1.496(13) . ?
C361 C365 1.556(17) . ?
C361 C362 1.600(14) . ?
C362 C363 1.510(15) . ?
C362 C366 1.525(17) . ?
C362 C364 1.569(15) . ?
C365 C366 1.567(18) . ?
C366 C367 1.549(16) . ?
C401 C415 1.479(13) . ?
C401 C402 1.597(14) . ?
C401 C405 1.607(17) . ?
C402 C406 1.470(18) . ?
C402 C403 1.497(17) . ?
C402 C404 1.554(14) . ?
C405 C406 1.586(16) . ?
C406 C407 1.554(15) . ?
C407 C414 1.525(14) . ?
N411 C416 1.366(10) . ?
N411 C412 1.367(9) . ?
C412 C413 1.378(12) . ?
C412 C422 1.443(11) . ?
C413 C414 1.383(12) . ?
C414 C415 1.439(12) . ?
C415 C416 1.376(13) . ?
N421 C422 1.361(11) . ?
N421 N425 1.373(9) . ?
C422 C423 1.411(11) . ?
C423 C424 1.335(14) . ?
C424 N425 1.376(11) . ?
N425 C426 1.455(12) . ?
C426 C431 1.503(12) . ?
C431 C431 1.380(19) 2 ?
C431 C432 1.387(14) . ?
C432 C433 1.357(15) . ?
C433 C433 1.35(3) 2 ?
C501 C515 1.487(12) . ?
C501 C505 1.559(16) . ?
C501 C502 1.582(15) . ?
C502 C506 1.512(17) . ?
C502 C503 1.529(17) . ?
C502 C504 1.573(14) . ?
C505 C506 1.547(17) . ?
C506 C507 1.539(15) . ?
C507 C514 1.519(12) . ?
N511 C512 1.352(11) . ?
N511 C516 1.371(10) . ?
C512 C513 1.389(11) . ?
C512 C522 1.476(11) . ?
C513 C514 1.388(12) . ?
C514 C515 1.448(14) . ?
C515 C516 1.358(12) . ?
N521 C522 1.335(10) . ?
N521 N525 1.357(9) . ?
C522 C523 1.417(12) . ?
C523 C524 1.352(13) . ?
C524 N525 1.366(12) . ?
N525 C526 1.442(9) . ?
C526 C531 1.495(11) . ?
C531 C532 1.397(13) . ?
C531 C231 1.414(11) 2 ?
C532 C533 1.386(13) . ?
C533 C233 1.374(14) 2 ?
B1 F1A 1.331(15) . ?
B1 F1A 1.331(15) 2 ?
B1 F1B 1.357(16) 2 ?
B1 F1B 1.357(16) . ?
B2 F2A 1.324(16) . ?
B2 F2A 1.324(16) 2_756 ?
B2 F2B 1.329(18) 2_756 ?
B2 F2B 1.329(18) . ?
B3 F3A 1.362(9) . ?
B3 F3A 1.362(9) 2_657 ?
B3 F3B 1.401(9) . ?
B3 F3B 1.401(9) 2_657 ?
B4 F4B 1.329(16) 2_556 ?
B4 F4B 1.329(16) . ?
B4 F4A 1.358(17) . ?
B4 F4A 1.358(17) 2_556 ?
B5A F5B 1.383(17) . ?
B5A F5C 1.383(18) . ?
B5A F5D 1.388(18) . ?
B5A F5A 1.401(17) . ?
B5B F5E 1.359(16) . ?
B5B F5H 1.372(16) . ?
B5B F5F 1.392(16) . ?
B5B F5G 1.423(16) . ?
B6A F6A 1.368(15) . ?
B6A F6D 1.379(15) . ?
B6A F6C 1.396(15) . ?
B6A F6B 1.419(15) . ?
B6B F6E 1.374(16) . ?
B6B F6H 1.377(16) . ?
B6B F6G 1.390(16) . ?
B6B F6F 1.391(17) . ?
C1 Cl1A 1.68(3) . ?
C1 Cl1B 1.72(3) . ?
C2 Cl2A 1.49(4) . ?
C2 Cl2B 1.93(4) . ?
C3 Cl3A 1.58(3) . ?
C3 Cl3B 1.77(3) . ?
C4 Cl4A 1.72(3) . ?
C4 Cl4B 1.83(3) . ?
C5 Cl5B 1.66(3) . ?
C5 Cl5A 1.78(3) . ?
C6 Cl6B 1.59(3) . ?
C6 Cl6A 1.79(3) . ?
