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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/11/4101137.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_4101137
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja054684s
_journal_year                    2006
_chemical_formula_sum            'C75.5 H79 Al Br N2 O10 P2'
_chemical_formula_weight         1343.24
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8434(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3380(4)
_cell_length_b                   15.3855(3)
_cell_length_c                   23.7586(6)
_cell_measurement_temperature    90.0(2)
_cell_volume                     6863.4(3)
_diffrn_ambient_temperature      90.0(2)
_exptl_crystal_density_diffrn    1.300
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C75.50 H79 Al Br N2 O10 P2'
_cod_database_code               4101137
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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
Br1 Br 0.05683(4) 0.55786(6) 0.17459(4) 0.0434(3) Uani 1 1 d . . .
Al1 Al 0.11175(13) 0.17814(16) 0.31775(11) 0.0357(7) Uani 1 1 d . . .
N1 N 0.2120(3) 0.1683(4) 0.3131(3) 0.0284(16) Uani 1 1 d . . .
N2 N 0.1192(3) 0.2860(4) 0.2738(2) 0.0314(16) Uani 1 1 d . . .
O1 O 0.1169(3) 0.0764(3) 0.3568(2) 0.0380(14) Uani 1 1 d . . .
O2 O 0.0210(3) 0.2023(4) 0.3186(2) 0.0419(15) Uani 1 1 d . . .
O3 O 0.0838(3) 0.1209(3) 0.2432(2) 0.0395(15) Uani 1 1 d . . .
O4 O 0.1469(3) 0.2422(4) 0.3906(2) 0.0442(16) Uani 1 1 d . . .
C1 C 0.1721(4) 0.0325(5) 0.3860(3) 0.036(2) Uani 1 1 d . . .
C2 C 0.1614(4) -0.0403(5) 0.4205(4) 0.041(2) Uani 1 1 d . . .
C3 C 0.0870(6) -0.0793(8) 0.4154(5) 0.078(3) Uani 1 1 d . . .
C4 C 0.0437(6) -0.0965(7) 0.3505(5) 0.091(4) Uani 1 1 d . . .
H4A H 0.0216 -0.0422 0.3335 0.137 Uiso 1 1 calc R . .
H4B H 0.0066 -0.1400 0.3503 0.137 Uiso 1 1 calc R . .
H4C H 0.0763 -0.1179 0.3277 0.137 Uiso 1 1 calc R . .
C5 C 0.0451(6) -0.0201(9) 0.4465(5) 0.103(4) Uani 1 1 d . . .
H5A H 0.0707 -0.0143 0.4873 0.155 Uiso 1 1 calc R . .
H5B H -0.0020 -0.0452 0.4442 0.155 Uiso 1 1 calc R . .
H5C H 0.0398 0.0373 0.4281 0.155 Uiso 1 1 calc R . .
C6 C 0.0917(7) -0.1719(8) 0.4433(6) 0.118(5) Uani 1 1 d . . .
H6A H 0.1198 -0.2100 0.4242 0.177 Uiso 1 1 calc R . .
H6B H 0.0437 -0.1958 0.4384 0.177 Uiso 1 1 calc R . .
H6C H 0.1147 -0.1678 0.4847 0.177 Uiso 1 1 calc R . .
C7 C 0.2210(5) -0.0805(5) 0.4553(3) 0.042(2) Uani 1 1 d . . .
H7 H 0.2137 -0.1280 0.4787 0.050 Uiso 1 1 calc R . .
C8 C 0.2914(4) -0.0548(5) 0.4577(3) 0.035(2) Uani 1 1 d . . .
C9 C 0.3531(5) -0.1006(6) 0.4996(4) 0.045(2) Uani 1 1 d . . .
C10 C 0.3443(6) -0.0859(8) 0.5629(4) 0.092(4) Uani 1 1 d . . .
H10A H 0.3001 -0.1134 0.5672 0.137 Uiso 1 1 calc R . .
H10B H 0.3424 -0.0235 0.5705 0.137 Uiso 1 1 calc R . .
H10C H 0.3849 -0.1118 0.5907 0.137 Uiso 1 1 calc R . .
C11 C 0.3523(7) -0.1950(7) 0.4877(6) 0.129(6) Uani 1 1 d . . .
H11A H 0.3072 -0.2200 0.4921 0.194 Uiso 1 1 calc R . .
H11B H 0.3921 -0.2230 0.5151 0.194 Uiso 1 1 calc R . .
H11C H 0.3570 -0.2047 0.4480 0.194 Uiso 1 1 calc R . .
C12 C 0.4254(6) -0.0606(7) 0.4990(5) 0.093(4) Uani 1 1 d . . .
H12A H 0.4624 -0.0866 0.5299 0.140 Uiso 1 1 calc R . .
H12B H 0.4238 0.0023 0.5052 0.140 Uiso 1 1 calc R . .
H12C H 0.4363 -0.0719 0.4614 0.140 Uiso 1 1 calc R . .
C13 C 0.3003(4) 0.0091(5) 0.4207(3) 0.034(2) Uani 1 1 d . . .
H13 H 0.3473 0.0247 0.4190 0.041 Uiso 1 1 calc R . .
C14 C 0.2421(4) 0.0535(5) 0.3844(3) 0.032(2) Uani 1 1 d . . .
C15 C 0.2583(4) 0.1172(5) 0.3452(3) 0.032(2) Uani 1 1 d . . .
H15 H 0.3064 0.1221 0.3426 0.038 Uiso 1 1 calc R . .
C16 C 0.2318(4) 0.2245(5) 0.2732(3) 0.031(2) Uani 1 1 d . . .
C17 C 0.2934(4) 0.2199(5) 0.2533(3) 0.035(2) Uani 1 1 d . . .
H17 H 0.3287 0.1778 0.2689 0.042 Uiso 1 1 calc R . .
C18 C 0.3036(4) 0.2763(6) 0.2107(4) 0.041(2) Uani 1 1 d . . .
H18 H 0.3462 0.2733 0.1975 0.049 Uiso 1 1 calc R . .
C19 C 0.2511(5) 0.3383(5) 0.1866(3) 0.040(2) Uani 1 1 d . . .
H19 H 0.2583 0.3766 0.1572 0.048 Uiso 1 1 calc R . .
C20 C 0.1897(4) 0.3434(5) 0.2057(3) 0.036(2) Uani 1 1 d . . .
H20 H 0.1540 0.3844 0.1890 0.043 Uiso 1 1 calc R . .
C21 C 0.1798(4) 0.2884(5) 0.2494(3) 0.031(2) Uani 1 1 d . . .
C22 C 0.0742(5) 0.3515(6) 0.2650(3) 0.039(2) Uani 1 1 d . . .
C23 C 0.0094(5) 0.3504(5) 0.2852(3) 0.040(2) Uani 1 1 d . A .
C24 C -0.0150(5) 0.2749(6) 0.3102(3) 0.040(2) Uani 1 1 d . . .
C25 C -0.0823(5) 0.2807(6) 0.3251(3) 0.042(2) Uani 1 1 d . . .
C26 C -0.1121(5) 0.2018(6) 0.3490(4) 0.052(3) Uani 1 1 d . . .
C27 C -0.1217(5) 0.1253(7) 0.3070(5) 0.076(3) Uani 1 1 d . . .
H27A H -0.1538 0.1421 0.2701 0.114 Uiso 1 1 calc R . .
H27B H -0.1420 0.0760 0.3235 0.114 Uiso 1 1 calc R . .
H27C H -0.0753 0.1087 0.3004 0.114 Uiso 1 1 calc R . .
C28 C -0.0616(5) 0.1757(7) 0.4072(5) 0.081(4) Uani 1 1 d . . .
H28A H -0.0141 0.1640 0.4012 0.122 Uiso 1 1 calc R . .
H28B H -0.0799 0.1234 0.4221 0.122 Uiso 1 1 calc R . .
H28C H -0.0588 0.2232 0.4351 0.122 Uiso 1 1 calc R . .
C29 C -0.1846(5) 0.2175(7) 0.3615(4) 0.076(3) Uani 1 1 d . . .
H29A H -0.1803 0.2619 0.3918 0.114 Uiso 1 1 calc R . .
H29B H -0.2021 0.1633 0.3748 0.114 Uiso 1 1 calc R . .
H29C H -0.2182 0.2374 0.3262 0.114 Uiso 1 1 calc R . .
C30 C -0.1179(5) 0.3597(6) 0.3162(3) 0.049(3) Uani 1 1 d . . .
H30 H -0.1620 0.3636 0.3269 0.058 Uiso 1 1 calc R . .
C31 C -0.0940(5) 0.4343(6) 0.2925(4) 0.053(3) Uani 1 1 d . A .
C32 C -0.1379(6) 0.5199(7) 0.2830(5) 0.079(3) Uani 1 1 d DU . .
C33 C -0.2015(14) 0.5216(15) 0.3081(13) 0.168(12) Uani 0.704(19) 1 d PDU A 1
H33A H -0.2326 0.4724 0.2930 0.251 Uiso 0.704(19) 1 calc PR A 1
H33B H -0.2275 0.5761 0.2973 0.251 Uiso 0.704(19) 1 calc PR A 1
H33C H -0.1862 0.5175 0.3504 0.251 Uiso 0.704(19) 1 calc PR A 1
C34 C -0.1585(9) 0.5400(10) 0.2164(6) 0.080(6) Uani 0.704(19) 1 d PDU A 1
H34A H -0.1155 0.5392 0.2013 0.121 Uiso 0.704(19) 1 calc PR A 1
H34B H -0.1808 0.5975 0.2099 0.121 Uiso 0.704(19) 1 calc PR A 1
H34C H -0.1921 0.4959 0.1963 0.121 Uiso 0.704(19) 1 calc PR A 1
C35 C -0.0860(9) 0.5969(9) 0.3042(9) 0.110(7) Uani 0.704(19) 1 d PDU A 1
H35A H -0.0441 0.5911 0.2881 0.164 Uiso 0.704(19) 1 calc PR A 1
H35B H -0.0711 0.5963 0.3466 0.164 Uiso 0.704(19) 1 calc PR A 1
H35C H -0.1102 0.6519 0.2912 0.164 Uiso 0.704(19) 1 calc PR A 1
C33' C -0.165(2) 0.540(3) 0.3363(11) 0.063(14) Uiso 0.296(19) 1 d PD A 2
H33D H -0.1881 0.4879 0.3473 0.095 Uiso 0.296(19) 1 calc PR A 2
H33E H -0.1990 0.5875 0.3280 0.095 Uiso 0.296(19) 1 calc PR A 2
H33F H -0.1246 0.5560 0.3682 0.095 Uiso 0.296(19) 1 calc PR A 2
C34' C -0.2053(14) 0.497(2) 0.2320(12) 0.063(13) Uiso 0.296(19) 1 d PD A 2
H34D H -0.2306 0.4475 0.2435 0.094 Uiso 0.296(19) 1 calc PR A 2
H34E H -0.1895 0.4823 0.1970 0.094 Uiso 0.296(19) 1 calc PR A 2
H34F H -0.2372 0.5474 0.2242 0.094 Uiso 0.296(19) 1 calc PR A 2
C35' C -0.109(2) 0.598(2) 0.2569(19) 0.109(18) Uiso 0.296(19) 1 d PD A 2
H35D H -0.0660 0.6198 0.2842 0.164 Uiso 0.296(19) 1 calc PR A 2
H35E H -0.1449 0.6442 0.2490 0.164 Uiso 0.296(19) 1 calc PR A 2
H35F H -0.0969 0.5811 0.2206 0.164 Uiso 0.296(19) 1 calc PR A 2
C36 C -0.0305(5) 0.4281(6) 0.2768(4) 0.049(2) Uani 1 1 d . . .
H36 H -0.0131 0.4768 0.2599 0.059 Uiso 1 1 calc R A .
P1 P 0.04473(12) 0.06096(15) 0.19985(11) 0.0431(7) Uani 1 1 d . . .
O5 O 0.0926(3) -0.0029(4) 0.1766(3) 0.068(2) Uani 1 1 d . . .
O6 O -0.0039(3) 0.0008(4) 0.2265(3) 0.075(2) Uani 1 1 d . . .
O7 O 0.0005(3) 0.1048(4) 0.1451(3) 0.070(2) Uani 1 1 d . . .
C37 C 0.1563(4) 0.0239(6) 0.1621(4) 0.043(2) Uani 1 1 d D . .
C38 C 0.1560(6) 0.0632(7) 0.1106(4) 0.067(3) Uani 1 1 d D . .
H38 H 0.1122 0.0753 0.0836 0.081 Uiso 1 1 calc R . .
C39 C 0.2194(7) 0.0852(7) 0.0982(5) 0.077(3) Uani 1 1 d D . .
H39 H 0.2200 0.1119 0.0623 0.093 Uiso 1 1 calc R . .
C40 C 0.2820(6) 0.0683(7) 0.1380(6) 0.086(4) Uani 1 1 d D . .
H40 H 0.3262 0.0838 0.1299 0.104 Uiso 1 1 calc R . .
C41 C 0.2809(5) 0.0287(7) 0.1902(5) 0.071(3) Uani 1 1 d D . .
H41 H 0.3243 0.0162 0.2175 0.085 Uiso 1 1 calc R . .
C42 C 0.2176(5) 0.0077(6) 0.2022(4) 0.046(2) Uani 1 1 d D . .
H42 H 0.2164 -0.0180 0.2383 0.055 Uiso 1 1 calc R . .
C43 C -0.0395(5) -0.0724(6) 0.2065(5) 0.067(3) Uani 1 1 d D . .
C44 C -0.0077(5) -0.1491(6) 0.2006(4) 0.055(3) Uani 1 1 d D . .
H44 H 0.0428 -0.1527 0.2096 0.066 Uiso 1 1 calc R . .
C45 C -0.0482(6) -0.2227(7) 0.1814(5) 0.096(4) Uani 1 1 d D . .
H45 H -0.0257 -0.2769 0.1786 0.116 Uiso 1 1 calc R . .
C46 C -0.1223(6) -0.2159(7) 0.1662(5) 0.091(4) Uani 1 1 d D . .
H46 H -0.1506 -0.2650 0.1513 0.110 Uiso 1 1 calc R . .
C47 C -0.1546(6) -0.1375(8) 0.1731(7) 0.131(6) Uani 1 1 d D . .
H47 H -0.2050 -0.1327 0.1640 0.158 Uiso 1 1 calc R . .
C48 C -0.1126(6) -0.0671(7) 0.1931(5) 0.094(4) Uani 1 1 d D . .
H48 H -0.1345 -0.0132 0.1979 0.113 Uiso 1 1 calc R . .
C49 C -0.0333(5) 0.1876(6) 0.1455(4) 0.050(3) Uani 1 1 d D . .
C50 C -0.0983(5) 0.1947(7) 0.1558(4) 0.068(3) Uani 1 1 d D . .
H50 H -0.1222 0.1451 0.1657 0.081 Uiso 1 1 calc R . .
C51 C -0.1297(6) 0.2760(9) 0.1517(5) 0.095(4) Uani 1 1 d D . .
H51 H -0.1764 0.2819 0.1574 0.114 Uiso 1 1 calc R . .
C52 C -0.0944(9) 0.3478(8) 0.1395(5) 0.113(6) Uani 1 1 d D . .
H52 H -0.1155 0.4038 0.1377 0.136 Uiso 1 1 calc R . .
C53 C -0.0265(8) 0.3371(8) 0.1298(5) 0.095(5) Uani 1 1 d D . .
H53 H -0.0012 0.3858 0.1206 0.114 Uiso 1 1 calc R . .
C54 C 0.0034(5) 0.2559(8) 0.1337(4) 0.073(3) Uani 1 1 d D . .
H54 H 0.0500 0.2483 0.1281 0.088 Uiso 1 1 calc R . .
P2 P 0.15446(14) 0.29694(19) 0.44012(12) 0.0596(8) Uani 1 1 d . B .
O8 O 0.2312(3) 0.3123(4) 0.4765(2) 0.0481(16) Uani 1 1 d . . .
O9 O 0.1110(4) 0.2890(5) 0.4823(3) 0.083(2) Uani 1 1 d . . .
O10 O 0.1255(4) 0.3916(5) 0.4133(3) 0.079(2) Uani 1 1 d . . .
C55 C 0.2928(4) 0.2888(5) 0.4564(4) 0.041(2) Uani 1 1 d D . .
C56 C 0.3055(5) 0.3280(5) 0.4083(4) 0.043(2) Uani 1 1 d D . .
H56 H 0.2740 0.3711 0.3880 0.052 Uiso 1 1 calc R . .
C57 C 0.3651(5) 0.3039(6) 0.3895(4) 0.049(3) Uani 1 1 d D . .
H57 H 0.3753 0.3304 0.3562 0.059 Uiso 1 1 calc R . .
C58 C 0.4095(5) 0.2408(6) 0.4197(4) 0.058(3) Uani 1 1 d D . .
H58 H 0.4494 0.2221 0.4060 0.069 Uiso 1 1 calc R . .
C59 C 0.3973(5) 0.2044(6) 0.4690(4) 0.060(3) Uani 1 1 d D . .
H59 H 0.4297 0.1633 0.4906 0.071 Uiso 1 1 calc R . .
C60 C 0.3375(5) 0.2284(6) 0.4866(4) 0.056(3) Uani 1 1 d D . .
H60 H 0.3274 0.2025 0.5201 0.067 Uiso 1 1 calc R . .
C61 C 0.1325(6) 0.2190(7) 0.5294(5) 0.086(4) Uiso 1 1 d D . .
C62 C 0.1238(5) 0.2406(7) 0.5822(4) 0.073(3) Uiso 1 1 d D . .
H62 H 0.1035 0.2953 0.5873 0.088 Uiso 1 1 calc R . .
C63 C 0.1440(5) 0.1844(6) 0.6300(4) 0.072(3) Uiso 1 1 d D . .
H63 H 0.1366 0.2008 0.6666 0.087 Uiso 1 1 calc R . .
C64 C 0.1746(6) 0.1056(7) 0.6231(5) 0.096(4) Uiso 1 1 d D . .
H64 H 0.1883 0.0658 0.6544 0.115 Uiso 1 1 calc R . .
C65 C 0.1846(6) 0.0866(7) 0.5674(5) 0.095(4) Uiso 1 1 d D . .
H65 H 0.2083 0.0347 0.5611 0.114 Uiso 1 1 calc R . .
C66 C 0.1599(6) 0.1439(8) 0.5219(5) 0.101(4) Uiso 1 1 d D . .
H66 H 0.1630 0.1277 0.4840 0.121 Uiso 1 1 calc R . .
C67 C 0.1205(9) 0.4680(9) 0.4442(6) 0.047(4) Uani 0.563(14) 1 d PDU B 1
C68 C 0.1738(10) 0.4949(11) 0.4888(7) 0.077(6) Uani 0.563(14) 1 d PDU B 1
H68 H 0.2152 0.4602 0.5015 0.092 Uiso 0.563(14) 1 calc PR B 1
C69 C 0.1676(11) 0.5725(12) 0.5153(8) 0.094(7) Uani 0.563(14) 1 d PDU B 1
H69 H 0.2031 0.5933 0.5473 0.113 Uiso 0.563(14) 1 calc PR B 1
C70 C 0.1074(12) 0.6171(12) 0.4927(9) 0.108(7) Uani 0.563(14) 1 d PDU B 1
H70 H 0.0984 0.6684 0.5121 0.129 Uiso 0.563(14) 1 calc PR B 1
C71 C 0.0590(10) 0.5929(12) 0.4439(8) 0.093(6) Uani 0.563(14) 1 d PDU B 1
H71 H 0.0234 0.6327 0.4248 0.112 Uiso 0.563(14) 1 calc PR B 1
C72 C 0.0617(10) 0.5119(13) 0.4225(8) 0.090(6) Uani 0.563(14) 1 d PDU B 1
H72 H 0.0236 0.4882 0.3937 0.108 Uiso 0.563(14) 1 calc PR B 1
C67' C 0.0979(13) 0.4400(15) 0.4598(11) 0.076(8) Uiso 0.437(14) 1 d PDU B 2
C68' C 0.1488(13) 0.4879(18) 0.4957(11) 0.107(9) Uiso 0.437(14) 1 d PDU B 2
H68' H 0.1966 0.4679 0.5053 0.128 Uiso 0.437(14) 1 calc PR B 2
C69' C 0.1319(13) 0.5651(17) 0.5184(11) 0.078(8) Uiso 0.437(14) 1 d PDU B 2
H69' H 0.1679 0.6005 0.5417 0.094 Uiso 0.437(14) 1 calc PR B 2
C70' C 0.0620(14) 0.5895(15) 0.5063(10) 0.095(9) Uiso 0.437(14) 1 d PDU B 2
H70' H 0.0481 0.6398 0.5239 0.114 Uiso 0.437(14) 1 calc PR B 2
C71' C 0.0123(12) 0.5409(16) 0.4687(11) 0.110(9) Uiso 0.437(14) 1 d PDU B 2
H71' H -0.0367 0.5557 0.4622 0.132 Uiso 0.437(14) 1 calc PR B 2
C72' C 0.0324(11) 0.4709(14) 0.4401(9) 0.062(7) Uiso 0.437(14) 1 d PDU B 2
H72' H 0.0005 0.4456 0.4075 0.074 Uiso 0.437(14) 1 calc PR B 2
C1T C -0.0397(10) -0.0018(13) 0.0184(9) 0.113(9) Uiso 0.50 1 d PDU C -1
C2T C 0.0007(10) -0.0722(13) 0.0122(8) 0.077(7) Uiso 0.50 1 d PDU C -1
H2T H -0.0100 -0.1269 0.0266 0.093 Uiso 0.50 1 calc PR C -1
C3T C 0.0569(10) -0.0668(12) -0.0145(8) 0.078(7) Uiso 0.50 1 d PDU C -1
H3T H 0.0840 -0.1170 -0.0183 0.094 Uiso 0.50 1 calc PR C -1
C4T C 0.0732(13) 0.0146(15) -0.0361(13) 0.117(10) Uiso 0.50 1 d PDU C -1
H4T H 0.1124 0.0200 -0.0536 0.141 Uiso 0.50 1 calc PR C -1
C5T C 0.0317(9) 0.0860(11) -0.0315(7) 0.062(6) Uiso 0.50 1 d PDU C -1
H5T H 0.0403 0.1403 -0.0477 0.075 Uiso 0.50 1 calc PR C -1
C6T C -0.0241(11) 0.0773(13) -0.0024(9) 0.073(7) Uiso 0.50 1 d PDU C -1
H6T H -0.0510 0.1271 0.0028 0.088 Uiso 0.50 1 calc PR C -1
C7T C -0.1052(13) -0.0137(18) 0.0454(13) 0.131(11) Uiso 0.50 1 d PDU C -1
H7T1 H -0.1132 -0.0757 0.0506 0.196 Uiso 0.50 1 calc PR C -1
H7T2 H -0.1475 0.0117 0.0196 0.196 Uiso 0.50 1 calc PR C -1
H7T3 H -0.0959 0.0156 0.0832 0.196 Uiso 0.50 1 calc PR C -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
Al1 O2 1.798(6) . ?
Al1 O1 1.811(6) . ?
Al1 O3 1.935(6) . ?
Al1 O4 1.967(6) . ?
Al1 N1 1.973(6) . ?
Al1 N2 1.984(7) . ?
N1 C15 1.293(9) . ?
N1 C16 1.403(9) . ?
N2 C22 1.316(9) . ?
N2 C21 1.427(9) . ?
O1 C1 1.312(9) . ?
O2 C24 1.308(9) . ?
O3 P1 1.453(5) . ?
O4 P2 1.425(5) . ?
C1 C14 1.401(10) . ?
C1 C2 1.432(11) . ?
C2 C7 1.392(11) . ?
C2 C3 1.538(13) . ?
C3 C5 1.522(15) . ?
C3 C6 1.564(15) . ?
C3 C4 1.591(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.404(11) . ?
C7 H7 0.9500 . ?
C8 C13 1.359(10) . ?
C8 C9 1.530(11) . ?
C9 C11 1.479(12) . ?
C9 C12 1.531(13) . ?
C9 C10 1.572(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.418(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.438(10) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(10) . ?
C16 C21 1.423(10) . ?
C17 C18 1.382(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.369(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(10) . ?
C20 H20 0.9500 . ?
C22 C23 1.445(11) . ?
C23 C36 1.411(11) . ?
C23 C24 1.434(11) . ?
C24 C25 1.429(11) . ?
C25 C30 1.388(11) . ?
C25 C26 1.511(12) . ?
C26 C29 1.521(11) . ?
C26 C27 1.525(12) . ?
C26 C28 1.543(12) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.404(12) . ?
C30 H30 0.9500 . ?
C31 C36 1.369(11) . ?
C31 C32 1.554(13) . ?
C32 C33 1.488(16) . ?
C32 C33' 1.51(2) . ?
C32 C35' 1.52(2) . ?
C32 C35 1.557(18) . ?
C32 C34 1.569(16) . ?
C32 C34' 1.59(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 0.9800 . ?
C36 H36 0.9500 . ?
P1 O7 1.532(6) . ?
P1 O5 1.541(6) . ?
P1 O6 1.558(7) . ?
O5 C37 1.417(9) . ?
O6 C43 1.347(10) . ?
O7 C49 1.434(10) . ?
C37 C42 1.354(9) . ?
C37 C38 1.363(9) . ?
C38 C39 1.372(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.371(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.361(10) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.354(9) . ?
C43 C48 1.374(10) . ?
C44 C45 1.390(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.386(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(10) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.335(10) . ?
C49 C50 1.341(9) . ?
C50 C51 1.384(10) . ?
C50 H50 0.9500 . ?
C51 C52 1.365(12) . ?
C51 H51 0.9500 . ?
C52 C53 1.395(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.370(11) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
P2 O9 1.458(6) . ?
P2 O8 1.547(6) . ?
P2 O10 1.634(7) . ?
O8 C55 1.430(9) . ?
O9 C61 1.538(12) . ?
O10 C67 1.402(14) . ?
O10 C67' 1.53(2) . ?
C55 C60 1.353(9) . ?
C55 C56 1.366(9) . ?
C56 C57 1.382(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.379(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.369(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.372(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C66 1.301(11) . ?
C61 C62 1.347(10) . ?
C62 C63 1.405(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.414(10) . ?
C64 H64 0.9500 . ?
C65 C66 1.387(10) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C72 1.316(13) . ?
C67 C68 1.354(12) . ?
C68 C69 1.368(13) . ?
C68 H68 0.9500 . ?
C69 C70 1.347(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.358(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.351(13) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C67' C72' 1.329(14) . ?
C67' C68' 1.356(14) . ?
C68' C69' 1.375(14) . ?
C68' H68' 0.9500 . ?
C69' C70' 1.365(15) . ?
C69' H69' 0.9500 . ?
C70' C71' 1.367(14) . ?
C70' H70' 0.9500 . ?
C71' C72' 1.379(14) . ?
C71' H71' 0.9500 . ?
C72' H72' 0.9500 . ?
C1T C2T 1.366(13) . ?
C1T C6T 1.374(13) . ?
C1T C7T 1.561(10) . ?
C2T C3T 1.385(14) . ?
C2T H2T 0.9500 . ?
C3T C4T 1.418(14) . ?
C3T H3T 0.9500 . ?
C4T C5T 1.381(14) . ?
C4T H4T 0.9500 . ?
C5T C6T 1.421(14) . ?
C5T H5T 0.9500 . ?
C6T H6T 0.9500 . ?
C7T H7T1 0.9800 . ?
C7T H7T2 0.9800 . ?
C7T H7T3 0.9800 . ?
