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#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/30/4063064.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_4063064
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049863h
_journal_year                    2004
_chemical_formula_sum            'C96 H166 N4 O17 Si8 Zn7'
_chemical_formula_weight         2330.64
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.43(3)
_cell_angle_beta                 100.64(3)
_cell_angle_gamma                114.54(3)
_cell_formula_units_Z            2
_cell_length_a                   14.512(3)
_cell_length_b                   15.663(3)
_cell_length_c                   28.867(6)
_cell_measurement_temperature    133(2)
_cell_volume                     5734(2)
_diffrn_ambient_temperature      133(2)
_exptl_crystal_density_diffrn    1.350
_cod_database_code               4063064
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.28236(3) 0.58040(2) 0.319546(13) 0.02137(8) Uani 1 1 d . . .
Zn2 Zn 0.34427(3) 0.55019(3) 0.233230(13) 0.02163(9) Uani 1 1 d . . .
Zn3 Zn 0.24562(3) 0.74551(2) 0.326317(13) 0.02118(9) Uani 1 1 d . . .
Zn4 Zn 0.16143(3) 0.51539(3) 0.135972(14) 0.02461(9) Uani 1 1 d . . .
Zn5 Zn 0.17401(3) 0.70058(2) 0.173588(13) 0.02088(8) Uani 1 1 d . . .
Zn6 Zn 0.46468(3) 0.84679(3) 0.240717(13) 0.02203(9) Uani 1 1 d . . .
Zn7 Zn 0.45379(3) 0.93614(3) 0.332061(14) 0.02444(9) Uani 1 1 d . . .
Si1 Si 0.12328(6) 0.53239(6) 0.24148(3) 0.01986(19) Uani 1 1 d . . .
Si2 Si -0.11139(6) 0.45137(6) 0.19766(3) 0.0246(2) Uani 1 1 d . . .
Si3 Si 0.46442(6) 0.73814(6) 0.33336(3) 0.01986(19) Uani 1 1 d . . .
Si4 Si 0.70413(7) 0.83203(7) 0.37289(4) 0.0290(2) Uani 1 1 d . . .
Si5 Si 0.35559(6) 0.66101(6) 0.14905(3) 0.0226(2) Uani 1 1 d . . .
Si6 Si 0.35501(7) 0.67387(7) 0.04432(3) 0.0304(2) Uani 1 1 d . . .
Si7 Si 0.28195(6) 0.89579(6) 0.25913(3) 0.02118(19) Uani 1 1 d . . .
Si8 Si 0.31610(7) 1.10212(6) 0.29908(4) 0.0276(2) Uani 1 1 d . . .
O1 O 0.21026(14) 0.49022(14) 0.25286(8) 0.0222(5) Uani 1 1 d . . .
O2 O 0.16075(15) 0.61412(14) 0.29083(8) 0.0233(5) Uani 1 1 d . . .
O3 O 0.12571(14) 0.57388(14) 0.19296(8) 0.0217(5) Uani 1 1 d . . .
O4 O 0.36502(15) 0.72077(14) 0.35724(8) 0.0228(5) Uani 1 1 d . . .
O5 O 0.41958(15) 0.63545(14) 0.29614(8) 0.0224(5) Uani 1 1 d . . .
O6 O 0.49214(14) 0.82977(14) 0.30802(7) 0.0216(5) Uani 1 1 d . . .
O7 O 0.31901(15) 0.55969(15) 0.16818(8) 0.0239(5) Uani 1 1 d . . .
O8 O 0.24347(15) 0.66345(15) 0.12973(8) 0.0235(5) Uani 1 1 d . . .
O9 O 0.43894(15) 0.74951(16) 0.19075(8) 0.0289(5) Uani 1 1 d . . .
O10 O 0.19915(15) 0.80752(15) 0.21755(8) 0.0265(5) Uani 1 1 d . . .
O11 O 0.40508(15) 0.93305(15) 0.25788(8) 0.0244(5) Uani 1 1 d . . .
O12 O 0.28907(15) 0.86990(15) 0.31338(8) 0.0244(5) Uani 1 1 d . . .
O13 O 0.26471(17) 0.49346(16) 0.36487(9) 0.0350(6) Uani 1 1 d . . .
O14 O 0.16002(16) 0.75059(16) 0.37573(8) 0.0281(5) Uani 1 1 d . . .
O15 O 0.43952(15) 0.48204(15) 0.23433(8) 0.0279(5) Uani 1 1 d . . .
O16 O 0.04674(16) 0.68690(16) 0.12174(8) 0.0290(5) Uani 1 1 d . . .
O17 O 0.59646(16) 0.96056(16) 0.22968(9) 0.0317(6) Uani 1 1 d . . .
N1 N -0.00495(18) 0.44347(17) 0.23342(9) 0.0219(6) Uani 1 1 d . . .
N2 N 0.57716(18) 0.75997(18) 0.37682(9) 0.0224(6) Uani 1 1 d . . .
N3 N 0.40277(18) 0.64870(19) 0.09845(10) 0.0248(6) Uani 1 1 d . . .
N4 N 0.25018(18) 0.99207(18) 0.25809(9) 0.0226(6) Uani 1 1 d . . .
C1 C -0.0233(2) 0.3631(2) 0.25685(12) 0.0224(7) Uani 1 1 d . . .
C2 C -0.0144(2) 0.2823(2) 0.23485(12) 0.0261(7) Uani 1 1 d . . .
C3 C -0.0296(2) 0.2064(2) 0.25843(14) 0.0324(8) Uani 1 1 d . . .
H3A H -0.0226 0.1526 0.2440 0.039 Uiso 1 1 calc R . .
C4 C -0.0545(2) 0.2074(2) 0.30200(14) 0.0346(9) Uani 1 1 d . . .
H4A H -0.0634 0.1555 0.3178 0.041 Uiso 1 1 calc R . .
C5 C -0.0665(2) 0.2854(3) 0.32278(14) 0.0347(9) Uani 1 1 d . . .
H5A H -0.0861 0.2852 0.3524 0.042 Uiso 1 1 calc R . .
C6 C -0.0504(2) 0.3636(2) 0.30108(13) 0.0275(8) Uani 1 1 d . . .
C7 C 0.0075(2) 0.2745(2) 0.18535(13) 0.0303(8) Uani 1 1 d . . .
H7A H 0.0194 0.3362 0.1749 0.036 Uiso 1 1 calc R . .
C8 C -0.0874(3) 0.1936(3) 0.14840(14) 0.0432(10) Uani 1 1 d . . .
H8A H -0.1496 0.2039 0.1482 0.065 Uiso 1 1 calc R . .
H8B H -0.0991 0.1318 0.1571 0.065 Uiso 1 1 calc R . .
H8C H -0.0742 0.1931 0.1163 0.065 Uiso 1 1 calc R . .
C9 C 0.1058(3) 0.2603(3) 0.18649(14) 0.0382(9) Uani 1 1 d . . .
H9A H 0.1656 0.3127 0.2103 0.057 Uiso 1 1 calc R . .
H9B H 0.1199 0.2603 0.1546 0.057 Uiso 1 1 calc R . .
H9C H 0.0951 0.1989 0.1953 0.057 Uiso 1 1 calc R . .
C10 C -0.0617(3) 0.4473(3) 0.32728(14) 0.0360(9) Uani 1 1 d . . .
H10A H -0.0542 0.4944 0.3058 0.043 Uiso 1 1 calc R . .
C11 C 0.0254(3) 0.4986(3) 0.37421(15) 0.0480(11) Uani 1 1 d . . .
H11A H 0.0939 0.5179 0.3671 0.072 Uiso 1 1 calc R . .
H11B H 0.0174 0.4549 0.3966 0.072 Uiso 1 1 calc R . .
H11C H 0.0206 0.5556 0.3889 0.072 Uiso 1 1 calc R . .
C12 C -0.1676(3) 0.4174(4) 0.33865(18) 0.0645(14) Uani 1 1 d . . .
H12A H -0.2235 0.3846 0.3088 0.097 Uiso 1 1 calc R . .
H12B H -0.1723 0.4744 0.3534 0.097 Uiso 1 1 calc R . .
H12C H -0.1754 0.3738 0.3611 0.097 Uiso 1 1 calc R . .
C13 C -0.2361(2) 0.3514(3) 0.20112(15) 0.0377(9) Uani 1 1 d . . .
H13A H -0.2374 0.2897 0.1892 0.057 Uiso 1 1 calc R . .
H13B H -0.2957 0.3560 0.1813 0.057 Uiso 1 1 calc R . .
H13C H -0.2407 0.3559 0.2347 0.057 Uiso 1 1 calc R . .
C14 C -0.1068(3) 0.5699(2) 0.22000(14) 0.0349(9) Uani 1 1 d . . .
H14A H -0.0410 0.6216 0.2179 0.052 Uiso 1 1 calc R . .
H14B H -0.1110 0.5752 0.2536 0.052 Uiso 1 1 calc R . .
H14C H -0.1660 0.5752 0.2002 0.052 Uiso 1 1 calc R . .
C15 C -0.1180(3) 0.4400(3) 0.13214(13) 0.0374(9) Uani 1 1 d . . .
H15A H -0.1204 0.3782 0.1193 0.056 Uiso 1 1 calc R . .
H15B H -0.0558 0.4923 0.1274 0.056 Uiso 1 1 calc R . .
H15C H -0.1811 0.4433 0.1152 0.056 Uiso 1 1 calc R . .
C16 C 0.5681(2) 0.7167(2) 0.41839(12) 0.0267(7) Uani 1 1 d . . .
C17 C 0.5555(2) 0.7643(3) 0.45968(13) 0.0333(8) Uani 1 1 d . . .
C18 C 0.5515(3) 0.7243(3) 0.50039(14) 0.0489(11) Uani 1 1 d . . .
H18A H 0.5417 0.7553 0.5279 0.059 Uiso 1 1 calc R . .
C19 C 0.5616(3) 0.6404(3) 0.50177(16) 0.0535(12) Uani 1 1 d . . .
H19A H 0.5597 0.6146 0.5300 0.064 Uiso 1 1 calc R . .
C20 C 0.5745(3) 0.5955(3) 0.46180(16) 0.0491(11) Uani 1 1 d . . .
H20A H 0.5817 0.5381 0.4629 0.059 Uiso 1 1 calc R . .
C21 C 0.5774(2) 0.6306(2) 0.41957(13) 0.0328(8) Uani 1 1 d . . .
C22 C 0.7235(3) 0.7858(3) 0.31534(15) 0.0523(12) Uani 1 1 d . . .
H22A H 0.6718 0.7862 0.2883 0.078 Uiso 1 1 calc R . .
H22B H 0.7146 0.7200 0.3144 0.078 Uiso 1 1 calc R . .
H22C H 0.7943 0.8268 0.3129 0.078 Uiso 1 1 calc R . .
C23 C 0.5498(3) 0.8584(3) 0.46096(13) 0.0381(9) Uani 1 1 d . . .
H23A H 0.5506 0.8739 0.4283 0.046 Uiso 1 1 calc R . .
C24 C 0.6464(3) 0.9405(3) 0.49788(14) 0.0453(10) Uani 1 1 d . . .
H24A H 0.7106 0.9433 0.4904 0.068 Uiso 1 1 calc R . .
H24B H 0.6456 0.9285 0.5304 0.068 Uiso 1 1 calc R . .
H24C H 0.6440 1.0018 0.4962 0.068 Uiso 1 1 calc R . .
C25 C 0.4488(3) 0.8532(3) 0.47227(16) 0.0584(13) Uani 1 1 d . . .
H25A H 0.3882 0.8011 0.4487 0.088 Uiso 1 1 calc R . .
H25B H 0.4460 0.9143 0.4706 0.088 Uiso 1 1 calc R . .
H25C H 0.4476 0.8409 0.5048 0.088 Uiso 1 1 calc R . .
C26 C 0.5907(3) 0.5751(3) 0.37658(16) 0.0412(10) Uani 1 1 d . . .
H26A H 0.5944 0.6118 0.3502 0.049 Uiso 1 1 calc R . .
C27 C 0.6907(3) 0.5622(4) 0.3883(2) 0.0821(19) Uani 1 1 d . . .
H27A H 0.7514 0.6253 0.4006 0.123 Uiso 1 1 calc R . .
H27B H 0.6978 0.5299 0.3591 0.123 Uiso 1 1 calc R . .
H27C H 0.6870 0.5233 0.4129 0.123 Uiso 1 1 calc R . .
C28 C 0.4970(3) 0.4759(3) 0.35763(15) 0.0480(10) Uani 1 1 d . . .
H28A H 0.4322 0.4830 0.3501 0.072 Uiso 1 1 calc R . .
H28B H 0.4942 0.4372 0.3823 0.072 Uiso 1 1 calc R . .
H28C H 0.5046 0.4440 0.3284 0.072 Uiso 1 1 calc R . .
C29 C 0.7338(3) 0.9598(3) 0.37609(16) 0.0455(10) Uani 1 1 d . . .
H29A H 0.6849 0.9650 0.3495 0.068 Uiso 1 1 calc R . .
H29B H 0.8057 0.9960 0.3736 0.068 Uiso 1 1 calc R . .
H29C H 0.7266 0.9862 0.4069 0.068 Uiso 1 1 calc R . .
C30 C 0.8019(3) 0.8320(3) 0.42515(14) 0.0417(10) Uani 1 1 d . . .
H30A H 0.7908 0.8565 0.4553 0.063 Uiso 1 1 calc R . .
H30B H 0.8729 0.8732 0.4231 0.063 Uiso 1 1 calc R . .
H30C H 0.7933 0.7664 0.4244 0.063 Uiso 1 1 calc R . .
C31 C 0.4818(2) 0.6141(2) 0.10169(11) 0.0263(8) Uani 1 1 d . . .
C32 C 0.4530(2) 0.5156(2) 0.08833(12) 0.0300(8) Uani 1 1 d . . .
C33 C 0.5293(3) 0.4831(3) 0.09186(13) 0.0342(9) Uani 1 1 d . . .
H33A H 0.5092 0.4164 0.0827 0.041 Uiso 1 1 calc R . .
C34 C 0.6354(3) 0.5479(3) 0.10877(13) 0.0372(9) Uani 1 1 d . . .
H34A H 0.6875 0.5256 0.1114 0.045 Uiso 1 1 calc R . .
C35 C 0.6634(3) 0.6440(3) 0.12158(13) 0.0359(9) Uani 1 1 d . . .
H35A H 0.7356 0.6880 0.1329 0.043 Uiso 1 1 calc R . .
C36 C 0.5889(2) 0.6792(3) 0.11845(12) 0.0306(8) Uani 1 1 d . . .
C37 C 0.3386(2) 0.4397(2) 0.06815(12) 0.0317(8) Uani 1 1 d . . .
H37A H 0.2930 0.4732 0.0678 0.038 Uiso 1 1 calc R . .
C38 C 0.3202(3) 0.3895(3) 0.01614(13) 0.0446(10) Uani 1 1 d . . .
H38A H 0.2469 0.3413 0.0040 0.067 Uiso 1 1 calc R . .
H38B H 0.3661 0.3580 0.0155 0.067 Uiso 1 1 calc R . .
H38C H 0.3360 0.4371 -0.0042 0.067 Uiso 1 1 calc R . .
C39 C 0.3064(3) 0.3659(3) 0.09935(14) 0.0404(10) Uani 1 1 d . . .
H39A H 0.2332 0.3188 0.0853 0.061 Uiso 1 1 calc R . .
H39B H 0.3140 0.3982 0.1319 0.061 Uiso 1 1 calc R . .
H39C H 0.3513 0.3332 0.1010 0.061 Uiso 1 1 calc R . .
C40 C 0.6277(3) 0.7871(3) 0.13336(13) 0.0356(9) Uani 1 1 d . . .
H40A H 0.5654 0.8006 0.1288 0.043 Uiso 1 1 calc R . .
C41 C 0.6987(3) 0.8427(3) 0.10276(16) 0.0510(11) Uani 1 1 d . . .
H41A H 0.6606 0.8200 0.0686 0.077 Uiso 1 1 calc R . .
H41B H 0.7615 0.8322 0.1077 0.077 Uiso 1 1 calc R . .
H41C H 0.7192 0.9114 0.1125 0.077 Uiso 1 1 calc R . .
C42 C 0.6863(3) 0.8219(3) 0.18667(14) 0.0429(10) Uani 1 1 d . . .
H42A H 0.6408 0.7860 0.2059 0.064 Uiso 1 1 calc R . .
H42B H 0.7067 0.8905 0.1966 0.064 Uiso 1 1 calc R . .
H42C H 0.7492 0.8115 0.1917 0.064 Uiso 1 1 calc R . .
C43 C 0.4400(3) 0.6725(3) 0.00309(14) 0.0450(10) Uani 1 1 d . . .
H43A H 0.5128 0.7187 0.0188 0.068 Uiso 1 1 calc R . .
H43B H 0.4163 0.6899 -0.0268 0.068 Uiso 1 1 calc R . .
H43C H 0.4354 0.6080 -0.0043 0.068 Uiso 1 1 calc R . .
C44 C 0.2185(3) 0.5838(3) 0.01122(13) 0.0410(9) Uani 1 1 d . . .
H44A H 0.1706 0.5818 0.0314 0.062 Uiso 1 1 calc R . .
H44B H 0.2162 0.5203 0.0037 0.062 Uiso 1 1 calc R . .
H44C H 0.1972 0.6023 -0.0188 0.062 Uiso 1 1 calc R . .
C45 C 0.3593(3) 0.7948(3) 0.05632(14) 0.0410(9) Uani 1 1 d . . .
H45A H 0.4306 0.8423 0.0736 0.062 Uiso 1 1 calc R . .
H45B H 0.3108 0.7942 0.0760 0.062 Uiso 1 1 calc R . .
H45C H 0.3387 0.8116 0.0257 0.062 Uiso 1 1 calc R . .
C46 C 0.1671(2) 0.9857(2) 0.21875(12) 0.0229(7) Uani 1 1 d . . .
C47 C 0.0661(2) 0.9610(2) 0.22550(12) 0.0253(7) Uani 1 1 d . . .
C48 C -0.0100(2) 0.9630(2) 0.18857(13) 0.0297(8) Uani 1 1 d . . .
H48A H -0.0780 0.9473 0.1931 0.036 Uiso 1 1 calc R . .
C49 C 0.0108(3) 0.9870(2) 0.14597(13) 0.0314(8) Uani 1 1 d . . .
H49A H -0.0418 0.9886 0.1215 0.038 Uiso 1 1 calc R . .
C50 C 0.1087(3) 1.0085(2) 0.13918(13) 0.0316(8) Uani 1 1 d . . .
H50A H 0.1225 1.0236 0.1094 0.038 Uiso 1 1 calc R . .
C51 C 0.1884(2) 1.0090(2) 0.17489(12) 0.0254(7) Uani 1 1 d . . .
C52 C 0.0366(2) 0.9274(2) 0.27020(13) 0.0284(8) Uani 1 1 d . . .
H52A H 0.1014 0.9352 0.2933 0.034 Uiso 1 1 calc R . .
C53 C -0.0109(3) 0.9840(3) 0.29566(15) 0.0404(9) Uani 1 1 d . . .
H53A H 0.0389 1.0523 0.3046 0.061 Uiso 1 1 calc R . .
H53B H -0.0260 0.9604 0.3248 0.061 Uiso 1 1 calc R . .
H53C H -0.0759 0.9754 0.2739 0.061 Uiso 1 1 calc R . .
C54 C -0.0406(3) 0.8199(2) 0.25573(14) 0.0366(9) Uani 1 1 d . . .
H54A H -0.0093 0.7846 0.2395 0.055 Uiso 1 1 calc R . .
H54B H -0.1056 0.8110 0.2338 0.055 Uiso 1 1 calc R . .
H54C H -0.0559 0.7957 0.2847 0.055 Uiso 1 1 calc R . .
C55 C 0.2948(2) 1.0337(2) 0.16487(13) 0.0302(8) Uani 1 1 d . . .
H55A H 0.3430 1.0350 0.1949 0.036 Uiso 1 1 calc R . .
C56 C 0.2880(3) 0.9575(3) 0.12475(14) 0.0418(10) Uani 1 1 d . . .
H56A H 0.2576 0.8944 0.1331 0.063 Uiso 1 1 calc R . .
H56B H 0.3584 0.9725 0.1208 0.063 Uiso 1 1 calc R . .
H56C H 0.2437 0.9568 0.0945 0.063 Uiso 1 1 calc R . .
C57 C 0.3417(3) 1.1326(3) 0.15267(17) 0.0472(11) Uani 1 1 d . . .
H57A H 0.3455 1.1807 0.1788 0.071 Uiso 1 1 calc R . .
H57B H 0.2974 1.1325 0.1226 0.071 Uiso 1 1 calc R . .
H57C H 0.4123 1.1483 0.1488 0.071 Uiso 1 1 calc R . .
C58 C 0.3050(3) 1.0873(3) 0.36129(13) 0.0390(9) Uani 1 1 d . . .
H58A H 0.2309 1.0544 0.3612 0.059 Uiso 1 1 calc R . .
H58B H 0.3379 1.1506 0.3830 0.059 Uiso 1 1 calc R . .
H58C H 0.3405 1.0492 0.3724 0.059 Uiso 1 1 calc R . .
C59 C 0.4571(3) 1.1651(2) 0.29843(14) 0.0388(9) Uani 1 1 d . . .
H59A H 0.4917 1.1248 0.3069 0.058 Uiso 1 1 calc R . .
H59B H 0.4917 1.2263 0.3219 0.058 Uiso 1 1 calc R . .
H59C H 0.4619 1.1771 0.2662 0.058 Uiso 1 1 calc R . .
C60 C 0.2582(3) 1.1845(2) 0.28253(14) 0.0352(9) Uani 1 1 d . . .
H60A H 0.1838 1.1549 0.2823 0.053 Uiso 1 1 calc R . .
H60B H 0.2653 1.1962 0.2504 0.053 Uiso 1 1 calc R . .
H60C H 0.2950 1.2455 0.3062 0.053 Uiso 1 1 calc R . .
C61 C 0.2907(3) 0.5199(3) 0.41711(14) 0.0550(12) Uani 1 1 d . . .
H61A H 0.2657 0.5669 0.4277 0.066 Uiso 1 1 calc R . .
H61B H 0.3674 0.5478 0.4310 0.066 Uiso 1 1 calc R . .
C62 C 0.2342(4) 0.4259(5) 0.4319(2) 0.0844(19) Uani 1 1 d . . .
H62A H 0.2748 0.4243 0.4631 0.101 Uiso 1 1 calc R . .
H62B H 0.1641 0.4169 0.4351 0.101 Uiso 1 1 calc R . .
C63 C 0.2244(4) 0.3495(4) 0.3923(2) 0.089(2) Uani 1 1 d . . .
H63A H 0.2876 0.3384 0.3980 0.107 Uiso 1 1 calc R . .
H63B H 0.1621 0.2883 0.3896 0.107 Uiso 1 1 calc R . .
C64 C 0.2136(3) 0.3887(3) 0.34899(17) 0.0483(11) Uani 1 1 d . . .
H64A H 0.1386 0.3654 0.3327 0.058 Uiso 1 1 calc R . .
H64B H 0.2476 0.3686 0.3261 0.058 Uiso 1 1 calc R . .
C65 C 0.1980(3) 0.8327(3) 0.41494(15) 0.0480(11) Uani 1 1 d . . .
H65A H 0.2605 0.8866 0.4106 0.058 Uiso 1 1 calc R . .
H65B H 0.2171 0.8159 0.4462 0.058 Uiso 1 1 calc R . .
C66 C 0.1099(3) 0.8597(3) 0.41349(18) 0.0629(14) Uani 1 1 d . . .
H66A H 0.1053 0.8792 0.4465 0.076 Uiso 1 1 calc R . .
H66B H 0.1195 0.9131 0.3965 0.076 Uiso 1 1 calc R . .
C67 C 0.0137(3) 0.7700(3) 0.38637(16) 0.0499(11) Uani 1 1 d . . .
H67A H -0.0130 0.7256 0.4079 0.060 Uiso 1 1 calc R . .
H67B H -0.0425 0.7849 0.3703 0.060 Uiso 1 1 calc R . .
C68 C 0.0544(3) 0.7292(3) 0.35053(15) 0.0443(10) Uani 1 1 d . . .
H68A H 0.0107 0.6590 0.3395 0.053 Uiso 1 1 calc R . .
H68B H 0.0548 0.7593 0.3222 0.053 Uiso 1 1 calc R . .
C69 C 0.4221(2) 0.3834(2) 0.22567(14) 0.0316(8) Uani 1 1 d . . .
H69A H 0.3597 0.3440 0.1985 0.038 Uiso 1 1 calc R . .
H69B H 0.4111 0.3565 0.2547 0.038 Uiso 1 1 calc R . .
C70 C 0.5198(3) 0.3844(3) 0.21348(18) 0.0503(11) Uani 1 1 d . . .
H70A H 0.5404 0.3396 0.2291 0.060 Uiso 1 1 calc R . .
H70B H 0.5086 0.3664 0.1782 0.060 Uiso 1 1 calc R . .
C71 C 0.6019(3) 0.4872(3) 0.23317(16) 0.0418(10) Uani 1 1 d . . .
H71A H 0.6343 0.4980 0.2680 0.050 Uiso 1 1 calc R . .
H71B H 0.6573 0.5050 0.2156 0.050 Uiso 1 1 calc R . .
C72 C 0.5390(2) 0.5423(2) 0.22453(14) 0.0333(9) Uani 1 1 d . . .
H72A H 0.5740 0.6061 0.2466 0.040 Uiso 1 1 calc R . .
H72B H 0.5284 0.5510 0.1908 0.040 Uiso 1 1 calc R . .
C73 C 0.0390(3) 0.6679(3) 0.07024(13) 0.0435(10) Uani 1 1 d . . .
H73A H -0.0093 0.5998 0.0552 0.052 Uiso 1 1 calc R . .
H73B H 0.1086 0.6828 0.0643 0.052 Uiso 1 1 calc R . .
C74 C -0.0027(3) 0.7325(3) 0.05069(15) 0.0495(11) Uani 1 1 d . . .
H74A H -0.0431 0.7054 0.0166 0.059 Uiso 1 1 calc R . .
H74B H 0.0546 0.7970 0.0532 0.059 Uiso 1 1 calc R . .
C75 C -0.0719(3) 0.7370(3) 0.08235(14) 0.0490(11) Uani 1 1 d . . .
H75A H -0.1407 0.6794 0.0723 0.059 Uiso 1 1 calc R . .
H75B H -0.0830 0.7952 0.0821 0.059 Uiso 1 1 calc R . .
C76 C -0.0109(3) 0.7403(3) 0.13107(13) 0.0342(9) Uani 1 1 d . . .
H76A H 0.0375 0.8074 0.1478 0.041 Uiso 1 1 calc R . .
H76B H -0.0586 0.7103 0.1513 0.041 Uiso 1 1 calc R . .
C77 C 0.5720(3) 0.9872(3) 0.18436(14) 0.0449(10) Uani 1 1 d . . .
H77A H 0.4990 0.9438 0.1659 0.054 Uiso 1 1 calc R . .
H77B H 0.6200 0.9843 0.1646 0.054 Uiso 1 1 calc R . .
C78 C 0.5862(4) 1.0877(3) 0.19761(19) 0.0711(15) Uani 1 1 d . . .
H78A H 0.6033 1.1226 0.1714 0.085 Uiso 1 1 calc R . .
H78B H 0.5224 1.0885 0.2048 0.085 Uiso 1 1 calc R . .
C79 C 0.6758(3) 1.1301(3) 0.24153(16) 0.0509(11) Uani 1 1 d . . .
H79A H 0.6732 1.1835 0.2623 0.061 Uiso 1 1 calc R . .
H79B H 0.7436 1.1544 0.2327 0.061 Uiso 1 1 calc R . .
C80 C 0.6609(3) 1.0475(3) 0.26665(15) 0.0433(10) Uani 1 1 d . . .
H80A H 0.7294 1.0495 0.2810 0.052 Uiso 1 1 calc R . .
H80B H 0.6254 1.0505 0.2926 0.052 Uiso 1 1 calc R . .
C81 C 0.0716(3) 0.4060(3) 0.08246(13) 0.0345(9) Uani 1 1 d . . .
H81A H 0.0963 0.3565 0.0832 0.052 Uiso 1 1 calc R . .
H81B H 0.0742 0.4272 0.0518 0.052 Uiso 1 1 calc R . .
H81C H -0.0006 0.3794 0.0855 0.052 Uiso 1 1 calc R . .
C82 C 0.5382(3) 1.0422(3) 0.38839(15) 0.0479(11) Uani 1 1 d . . .
H82A H 0.4955 1.0416 0.4111 0.072 Uiso 1 1 calc R . .
H82B H 0.5620 1.1034 0.3779 0.072 Uiso 1 1 calc R . .
H82C H 0.5991 1.0343 0.4043 0.072 Uiso 1 1 calc R . .
C6L C -0.0204(5) 0.6352(5) 0.4908(2) 0.0919(18) Uiso 1 1 d . . .
H6LA H -0.0799 0.5843 0.4686 0.110 Uiso 1 1 calc R . .
C5L C 0.1576(5) 0.6969(5) 0.5317(2) 0.0911(18) Uiso 1 1 d . . .
C4L C -0.0327(5) 0.7122(5) 0.5108(3) 0.103(2) Uiso 1 1 d . . .
H4LA H -0.0963 0.7176 0.5033 0.124 Uiso 1 1 calc R . .
C3L C 0.0654(5) 0.6258(5) 0.4997(2) 0.0948(19) Uiso 1 1 d . . .
H3LA H 0.0658 0.5693 0.4841 0.114 Uiso 1 1 calc R . .
C2L C 0.0641(5) 0.7853(5) 0.5451(3) 0.104(2) Uiso 1 1 d . . .
H2LA H 0.0651 0.8418 0.5616 0.125 Uiso 1 1 calc R . .
C1L C 0.1495(5) 0.7725(5) 0.5529(2) 0.0923(18) Uiso 1 1 d . . .
H1LA H 0.2103 0.8214 0.5754 0.111 Uiso 1 1 calc R . .
C7L C 0.2543(6) 0.6797(6) 0.5422(3) 0.136(3) Uiso 1 1 d . . .
H7LA H 0.3120 0.7354 0.5652 0.204 Uiso 1 1 calc R . .
H7LB H 0.2745 0.6701 0.5122 0.204 Uiso 1 1 calc R . .
H7LC H 0.2388 0.6224 0.5560 0.204 Uiso 1 1 calc R . .
C8L C 0.4756(8) 0.9828(9) -0.0115(4) 0.133(6) Uiso 0.50 1 d PG A -1
C9L C 0.5729(7) 0.9862(7) 0.0068(4) 0.076(3) Uiso 0.50 1 d PG A -1
H9LA H 0.5931 0.9430 -0.0092 0.092 Uiso 0.50 1 calc PR A -1
C10L C 0.6405(6) 1.0527(7) 0.0485(4) 0.100(4) Uiso 0.50 1 d PG A -1
H10B H 0.7070 1.0551 0.0610 0.120 Uiso 0.50 1 calc PR A -1
C11L C 0.6109(8) 1.1160(8) 0.0718(4) 0.134(7) Uiso 0.50 1 d PG A -1
H11D H 0.6571 1.1615 0.1003 0.160 Uiso 0.50 1 calc PR A -1
C12L C 0.5136(9) 1.1126(7) 0.0535(4) 0.138(6) Uiso 0.50 1 d PG A -1
H12D H 0.4933 1.1558 0.0695 0.165 Uiso 0.50 1 calc PR A -1
C13L C 0.4459(7) 1.0460(9) 0.0118(4) 0.112(5) Uiso 0.50 1 d PG A -1
H13D H 0.3794 1.0437 -0.0007 0.134 Uiso 0.50 1 calc PR A -1
C14L C 0.4241(17) 0.9198(17) -0.0509(9) 0.176(8) Uiso 0.50 1 d P A -1
H14D H 0.4642 0.8854 -0.0586 0.265 Uiso 0.50 1 calc PR A -1
H14E H 0.4124 0.9518 -0.0771 0.265 Uiso 0.50 1 calc PR A -1
H14F H 0.3565 0.8742 -0.0471 0.265 Uiso 0.50 1 calc PR A -1
C15L C 0.9383(6) 0.9302(7) -0.0096(5) 0.123(6) Uiso 0.50 1 d PGD B -1
H15D H 0.8714 0.8772 -0.0150 0.147 Uiso 0.50 1 calc PR B -1
C16L C 0.9542(7) 1.0220(8) 0.0099(5) 0.138(6) Uiso 0.50 1 d PG B -1
C17L C 1.0521(8) 1.0995(6) 0.0178(4) 0.089(4) Uiso 0.50 1 d PG B -1
H17A H 1.0629 1.1623 0.0311 0.106 Uiso 0.50 1 calc PR B -1
C18L C 1.1343(5) 1.0853(7) 0.0062(4) 0.100(4) Uiso 0.50 1 d PG B -1
H18B H 1.2012 1.1383 0.0116 0.121 Uiso 0.50 1 calc PR B -1
C19L C 1.1184(7) 0.9935(9) -0.0132(4) 0.152(9) Uiso 0.50 1 d PG B -1
H19B H 1.1746 0.9838 -0.0211 0.182 Uiso 0.50 1 calc PR B -1
C20L C 1.0205(9) 0.9160(6) -0.0211(4) 0.099(4) Uiso 0.50 1 d PG B -1
H20B H 1.0097 0.8532 -0.0344 0.119 Uiso 0.50 1 calc PR B -1
C21L C 0.856(2) 1.0087(18) 0.0140(12) 0.276(18) Uiso 0.50 1 d PD B -1
H21D H 0.8074 0.9400 0.0047 0.414 Uiso 0.50 1 calc PR B -1
H21A H 0.8306 1.0433 -0.0072 0.414 Uiso 0.50 1 calc PR B -1
H21B H 0.8602 1.0333 0.0475 0.414 Uiso 0.50 1 calc PR B -1
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 O13 1.966(3) . ?
Zn1 O1 2.053(2) . ?
Zn1 O4 2.061(2) . ?
Zn1 O5 2.090(2) . ?
Zn1 O2 2.100(2) . ?
Zn1 Si3 2.6853(15) . ?
Zn1 Si1 2.6888(15) . ?
Zn1 Zn3 2.8426(8) . ?
Zn1 Zn2 2.8558(8) . ?
Zn2 O7 1.880(2) . ?
Zn2 O5 1.946(2) . ?
Zn2 O1 1.998(2) . ?
Zn2 O15 2.066(2) . ?
Zn3 O12 1.887(2) . ?
Zn3 O2 1.939(2) . ?
Zn3 O4 2.003(2) . ?
Zn3 O14 2.073(2) . ?
Zn4 C81 1.957(3) . ?
Zn4 O3 2.046(2) . ?
Zn4 O7 2.080(2) . ?
Zn4 O8 2.170(2) . ?
Zn4 Si5 2.7128(15) . ?
Zn4 Zn5 2.8995(9) . ?
Zn5 O10 1.842(2) . ?
Zn5 O8 1.937(2) . ?
Zn5 O3 1.995(2) . ?
Zn5 O16 2.068(2) . ?
Zn6 O9 1.838(2) . ?
Zn6 O11 1.949(2) . ?
Zn6 O6 1.981(2) . ?
Zn6 O17 2.111(2) . ?
Zn6 Zn7 2.9064(10) . ?
Zn7 C82 1.968(4) . ?
Zn7 O6 2.054(2) . ?
Zn7 O12 2.102(2) . ?
Zn7 O11 2.116(2) . ?
Zn7 Si7 2.7395(15) . ?
Si1 O3 1.609(2) . ?
Si1 O2 1.641(2) . ?
Si1 O1 1.651(2) . ?
Si1 N1 1.753(3) . ?
Si2 N1 1.751(3) . ?
Si2 C15 1.861(4) . ?
Si2 C13 1.867(3) . ?
Si2 C14 1.866(3) . ?
Si3 O6 1.619(2) . ?
Si3 O5 1.628(2) . ?
Si3 O4 1.647(2) . ?
Si3 N2 1.746(3) . ?
Si4 N2 1.749(3) . ?
Si4 C29 1.852(4) . ?
Si4 C22 1.854(4) . ?
Si4 C30 1.871(4) . ?
Si5 O9 1.590(2) . ?
Si5 O8 1.638(2) . ?
Si5 O7 1.646(2) . ?
Si5 N3 1.748(3) . ?
Si6 N3 1.744(3) . ?
Si6 C45 1.860(4) . ?
Si6 C43 1.870(3) . ?
Si6 C44 1.872(4) . ?
Si7 O10 1.585(2) . ?
Si7 O11 1.642(2) . ?
Si7 O12 1.657(2) . ?
Si7 N4 1.752(3) . ?
Si8 N4 1.744(3) . ?
Si8 C58 1.864(4) . ?
Si8 C60 1.868(4) . ?
Si8 C59 1.872(3) . ?
O13 C61 1.452(4) . ?
O13 C64 1.466(4) . ?
O14 C65 1.447(4) . ?
O14 C68 1.449(4) . ?
O15 C69 1.442(4) . ?
O15 C72 1.461(4) . ?
O16 C76 1.444(4) . ?
O16 C73 1.457(4) . ?
O17 C77 1.444(5) . ?
O17 C80 1.455(4) . ?
N1 C1 1.446(4) . ?
N2 C16 1.443(4) . ?
N3 C31 1.450(4) . ?
N4 C46 1.457(4) . ?
C1 C6 1.403(5) . ?
C1 C2 1.418(4) . ?
C2 C3 1.395(5) . ?
C2 C7 1.522(5) . ?
C3 C4 1.371(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.391(5) . ?
C6 C10 1.524(5) . ?
C7 C8 1.531(5) . ?
C7 C9 1.529(4) . ?
C10 C12 1.521(5) . ?
C10 C11 1.536(5) . ?
C16 C21 1.413(5) . ?
C16 C17 1.416(5) . ?
C17 C18 1.392(5) . ?
C17 C23 1.507(5) . ?
C18 C19 1.385(6) . ?
C19 C20 1.367(6) . ?
C20 C21 1.393(5) . ?
C21 C26 1.523(5) . ?
C23 C25 1.531(5) . ?
C23 C24 1.548(5) . ?
C26 C28 1.530(5) . ?
C26 C27 1.529(5) . ?
C31 C32 1.406(5) . ?
C31 C36 1.409(4) . ?
C32 C33 1.390(5) . ?
C32 C37 1.536(4) . ?
C33 C34 1.397(5) . ?
C34 C35 1.372(5) . ?
C35 C36 1.396(5) . ?
C36 C40 1.521(5) . ?
C37 C39 1.518(5) . ?
C37 C38 1.535(5) . ?
C40 C42 1.527(5) . ?
C40 C41 1.537(5) . ?
C46 C51 1.409(5) . ?
C46 C47 1.410(4) . ?
C47 C48 1.400(5) . ?
C47 C52 1.515(5) . ?
C48 C49 1.375(5) . ?
C49 C50 1.375(4) . ?
C50 C51 1.397(5) . ?
C51 C55 1.520(4) . ?
C52 C53 1.532(4) . ?
C52 C54 1.539(5) . ?
C55 C56 1.525(5) . ?
C55 C57 1.524(5) . ?
C61 C62 1.513(7) . ?
C62 C63 1.501(8) . ?
C63 C64 1.464(7) . ?
C65 C66 1.499(5) . ?
C66 C67 1.502(6) . ?
C67 C68 1.489(5) . ?
C69 C70 1.517(4) . ?
C70 C71 1.512(5) . ?
C71 C72 1.503(5) . ?
C73 C74 1.490(6) . ?
C74 C75 1.494(5) . ?
C75 C76 1.500(5) . ?
C77 C78 1.494(6) . ?
C78 C79 1.491(6) . ?
C79 C80 1.511(6) . ?
C6L C3L 1.296(8) . ?
C6L C4L 1.371(8) . ?
C5L C1L 1.330(8) . ?
C5L C3L 1.400(8) . ?
C5L C7L 1.521(9) . ?
C4L C2L 1.470(8) . ?
C2L C1L 1.319(8) . ?
C8L C14L 1.28(2) . ?
C8L C9L 1.3900 . ?
C8L C13L 1.3900 . ?
C9L C10L 1.3900 . ?
C10L C11L 1.3900 . ?
C11L C12L 1.3900 . ?
C12L C13L 1.3900 . ?
C15L C16L 1.3900 . ?
C15L C20L 1.3900 . ?
C16L C17L 1.3900 . ?
C16L C21L 1.38(2) . ?
C17L C18L 1.3900 . ?
C18L C19L 1.3900 . ?
C19L C20L 1.3900 . ?
